diff --git a/qmof_database/relaxed_structures.zip b/qmof_database/relaxed_structures.zip new file mode 100644 index 0000000000000000000000000000000000000000..3e6278fa1d3de7fd7d253287769056d973accf4a --- /dev/null +++ b/qmof_database/relaxed_structures.zip @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:f2be38354bbfeba10aceffac9ebec773d371c35d07a14cf3dd902bee5db66811 +size 119333501 diff --git a/qmof_database/relaxed_structures/qmof-002f097.cif b/qmof_database/relaxed_structures/qmof-002f097.cif new file mode 100644 index 0000000000000000000000000000000000000000..9a9d885d861a08bb1866a871194bc122d17c4df6 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-002f097.cif @@ -0,0 +1,85 @@ +# generated using pymatgen +data_SrH8C9(NO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.77578682 +_cell_length_b 6.94516638 +_cell_length_c 12.17139546 +_cell_angle_alpha 75.92326514 +_cell_angle_beta 78.55311388 +_cell_angle_gamma 75.00858459 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural SrH8C9(NO3)2 +_chemical_formula_sum 'Sr2 H16 C18 N4 O12' +_cell_volume 531.01894810 +_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 +Sr Sr0 1 0.75175936 0.73448889 0.55219336 1 1.684858 0 0.947411 1.459909 0 1.429663 0 +Sr Sr1 1 0.24824573 0.26555793 0.44779419 1 1.684886 0 0.947421 1.459945 0 1.429634 0 +H H2 1 0.33445466 0.55782013 0.64085936 1 0.649221 0 0.300772 0.395412 0 0.946349 0 +H H3 1 0.66555036 0.44218664 0.35913875 1 0.649193 0 0.300734 0.395363 0 0.94641 0 +H H4 1 0.27790069 0.79969942 0.62067979 1 0.620879 0 0.315826 0.401279 0 0.924723 0 +H H5 1 0.72209814 0.20030722 0.37931740 1 0.620909 0 0.315836 0.401297 0 0.924711 0 +H H6 1 0.79394917 0.69963402 0.81973101 1 0.627316 0 0.274465 0.339557 0 1.026251 0 +H H7 1 0.20605124 0.30036490 0.18027529 1 0.627346 0 0.274427 0.339546 0 1.026258 0 +H H8 1 0.95096873 0.80678860 0.72334306 1 0.620007 0 0.281891 0.352088 0 1.005161 0 +H H9 1 0.04902861 0.19321991 0.27666307 1 0.620331 0 0.281858 0.352083 0 1.005127 0 +H H10 1 0.08884523 0.78458202 0.92400470 1 0.486166 0 0.335247 0.294471 0 0.913209 0 +H H11 1 0.91115048 0.21540159 0.07600018 1 0.486274 0 0.335226 0.294509 0 0.91317 0 +H H12 1 0.74248501 0.72070741 0.13025802 1 0.074777 0 0.106521 0.118204 0 1.013837 0 +H H13 1 0.25751071 0.27927917 0.86974808 1 0.074638 0 0.106517 0.118228 0 1.013825 0 +H H14 1 0.97117698 0.83185918 0.16391883 1 0.110631 0 0.10761 0.118135 0 1.038289 0 +H H15 1 0.02882030 0.16813300 0.83608549 1 0.110636 0 0.107628 0.118155 0 1.038288 0 +H H16 1 0.42284530 0.71382281 0.79182865 1 0.206985 0 0.138566 0.099336 0 1.055085 0 +H H17 1 0.57715502 0.28614791 0.20817834 1 0.206988 0 0.138583 0.099287 0 1.05523 0 +C C18 1 0.54115300 0.79921169 0.33533324 1 1.577829 0 0.219335 0.597283 0 4.214363 0 +C C19 1 0.45885198 0.20078765 0.66466181 1 1.577811 0 0.219355 0.597365 0 4.214193 0 +C C20 1 0.44769611 0.78853407 0.23572424 1 0.025472 0 -0.011819 -0.063393 0 3.972125 0 +C C21 1 0.55230430 0.21147522 0.76427814 1 0.025262 0 -0.011742 -0.063225 0 3.971852 0 +C C22 1 0.57550524 0.75335253 0.13417038 1 0.014399 0 -0.082031 -0.164527 0 3.952857 0 +C C23 1 0.42449205 0.24663668 0.86583682 1 0.014436 0 -0.08213 -0.164751 0 3.952976 0 +C C24 1 0.48434589 0.75642883 0.04026836 1 0.373269 0 0.084753 0.135425 0 4.077577 0 +C C25 1 0.51565140 0.24356186 0.95973863 1 0.373643 0 0.084758 0.135459 0 4.077703 0 +C C26 1 0.26594747 0.78961400 0.05134404 1 0.360026 0 0.09371 0.145245 0 4.047145 0 +C C27 1 0.73405135 0.21037783 0.94866015 1 0.359966 0 0.093695 0.145206 0 4.047132 0 +C C28 1 0.13697821 0.81946729 0.15295788 1 -0.012975 0 -0.092713 -0.199115 0 3.986047 0 +C C29 1 0.86302526 0.18052501 0.84704654 1 -0.013021 0 -0.092687 -0.199036 0 3.985822 0 +C C30 1 0.23066330 0.81810776 0.24536350 1 -0.067951 0 -0.007772 -0.053099 0 3.977007 0 +C C31 1 0.76933710 0.18189708 0.75463787 1 -0.067933 0 -0.00781 -0.053163 0 3.976893 0 +C C32 1 0.09714136 0.82047182 0.35969479 1 1.594243 0 0.224751 0.604498 0 4.225898 0 +C C33 1 0.90284971 0.17953206 0.64029955 1 1.594074 0 0.224717 0.604423 0 4.225636 0 +C C34 1 0.41405211 0.73463366 0.87876414 1 0.97001 0 0.162237 0.190871 0 3.934025 0 +C C35 1 0.58595286 0.26533456 0.12124596 1 0.970223 0 0.162208 0.19086 0 3.934214 0 +N N36 1 0.57171622 0.72352695 0.93092720 1 -1.204182 0 -0.332168 -0.372627 0 3.299258 0 +N N37 1 0.42828416 0.27645566 0.06908304 1 -1.204659 0 -0.332109 -0.372531 0 3.299496 0 +N N38 1 0.22795290 0.77413044 0.94687414 1 -1.259996 0 -0.382607 -0.277516 0 3.629094 0 +N N39 1 0.77204590 0.22585546 0.05313007 1 -1.259952 0 -0.382545 -0.277529 0 3.629072 0 +O O40 1 0.70451276 0.66678975 0.35982957 1 -1.203532 0 -0.347805 -0.598692 0 2.227791 0 +O O41 1 0.29549687 0.33321895 0.64016282 1 -1.203405 0 -0.347782 -0.598717 0 2.227777 0 +O O42 1 0.45602831 0.93920171 0.39110278 1 -1.225558 0 -0.377945 -0.655119 0 2.26565 0 +O O43 1 0.54396894 0.06079489 0.60889517 1 -1.225616 0 -0.378022 -0.655215 0 2.265784 0 +O O44 1 0.12449849 0.65774074 0.43579541 1 -1.218363 0 -0.379573 -0.63152 0 2.20931 0 +O O45 1 0.87548794 0.34226564 0.56419664 1 -1.218255 0 -0.379547 -0.631575 0 2.208978 0 +O O46 1 0.95673671 0.97862910 0.37448319 1 -1.219638 0 -0.322177 -0.619351 0 2.215158 0 +O O47 1 0.04326368 0.02138760 0.62551159 1 -1.219548 0 -0.322134 -0.619238 0 2.215146 0 +O O48 1 0.39041495 0.68037675 0.63629796 1 -1.281975 0 -0.627722 -0.820718 0 2.029249 0 +O O49 1 0.60959159 0.31962967 0.36369674 1 -1.281986 0 -0.627715 -0.820712 0 2.029354 0 +O O50 1 0.89300491 0.68353291 0.74812332 1 -1.301906 0 -0.628774 -0.796065 0 1.99663 0 +O O51 1 0.10700016 0.31647241 0.25188403 1 -1.302246 0 -0.628727 -0.796005 0 1.996803 0 diff --git a/qmof_database/relaxed_structures/qmof-01601f3.cif b/qmof_database/relaxed_structures/qmof-01601f3.cif new file mode 100644 index 0000000000000000000000000000000000000000..5b3b6d91404bead77d6b3872e9405e516e3eac86 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-01601f3.cif @@ -0,0 +1,171 @@ +# generated using pymatgen +data_CdH6C12(N5Cl)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.43004696 +_cell_length_b 11.15250723 +_cell_length_c 15.63024914 +_cell_angle_alpha 108.22285563 +_cell_angle_beta 89.99995703 +_cell_angle_gamma 89.99990713 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH6C12(N5Cl)2 +_chemical_formula_sum 'Cd4 H24 C48 N40 Cl8' +_cell_volume 1561.37096927 +_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 0.62250847 0.57620112 0.12514321 1 0 0.921295 0 1.922664 0 0 0.68486 0 2.395097 0 0 0.734951 0 2.355807 0 0 0.812467 0.648951 0 2.422325 0 +Cd Cd1 1 0.12251047 0.92379875 0.37485638 1 0 0.921356 0 1.922613 0 0 0.684884 0 2.39509 0 0 0.734973 0 2.355801 0 0 0.812489 0.648982 0 2.422324 0 +Cd Cd2 1 0.37749028 0.42379782 0.87485584 1 0 0.921365 0 1.922615 0 0 0.684905 0 2.395097 0 0 0.734997 0 2.355807 0 0 0.812473 0.648985 0 2.422319 0 +Cd Cd3 1 0.87749252 0.07620302 0.62514458 1 0 0.921361 0 1.922634 0 0 0.684911 0 2.395097 0 0 0.734999 0 2.355811 0 0 0.812476 0.649002 0 2.422326 0 +H H4 1 0.82714715 0.18452708 0.31344545 1 0 0.114835 0 0.928979 0 0 0.126263 0 0.98517 0 0 0.128768 0 0.984593 0 0 0.108443 0.124459 0 0.985658 0 +H H5 1 0.32714642 0.31547088 0.18655391 1 0 0.114779 0 0.929039 0 0 0.126226 0 0.985211 0 0 0.12873 0 0.984637 0 0 0.108406 0.12442 0 0.985693 0 +H H6 1 0.17285371 0.81547281 0.68655381 1 0 0.114845 0 0.928984 0 0 0.126273 0 0.985175 0 0 0.128778 0 0.9846 0 0 0.108438 0.124463 0 0.985664 0 +H H7 1 0.67284809 0.68452807 0.81344450 1 0 0.114809 0 0.928873 0 0 0.126234 0 0.985085 0 0 0.128741 0 0.984506 0 0 0.108382 0.124415 0 0.985569 0 +H H8 1 0.86251362 0.41757907 0.39220762 1 0 0.127227 0 0.947751 0 0 0.128316 0 1.017958 0 0 0.132268 0 1.015911 0 0 0.10992 0.125224 0 1.020121 0 +H H9 1 0.36251237 0.08241883 0.10779043 1 0 0.127192 0 0.947763 0 0 0.128307 0 1.017924 0 0 0.132265 0 1.015856 0 0 0.109922 0.125208 0 1.020082 0 +H H10 1 0.13748831 0.58242177 0.60779121 1 0 0.127204 0 0.947778 0 0 0.128286 0 1.017995 0 0 0.132245 0 1.015942 0 0 0.109916 0.125195 0 1.020166 0 +H H11 1 0.63748638 0.91758106 0.89220883 1 0 0.127183 0 0.947793 0 0 0.128284 0 1.017975 0 0 0.132244 0 1.015907 0 0 0.109905 0.125184 0 1.020137 0 +H H12 1 0.77151186 0.56980135 0.31514045 1 0 0.091898 0 0.939463 0 0 0.091496 0 1.016412 0 0 0.09494 0 1.012481 0 0 0.116728 0.088853 0 1.019518 0 +H H13 1 0.27151302 0.93019543 0.18485837 1 0 0.091952 0 0.939283 0 0 0.091432 0 1.016371 0 0 0.094872 0 1.012441 0 0 0.116731 0.088791 0 1.019462 0 +H H14 1 0.22848583 0.43019948 0.68485966 1 0 0.091877 0 0.939474 0 0 0.091492 0 1.016382 0 0 0.094937 0 1.012451 0 0 0.116736 0.08885 0 1.019497 0 +H H15 1 0.72848891 0.06980445 0.81514153 1 0 0.09192 0 0.939345 0 0 0.091461 0 1.016363 0 0 0.094902 0 1.01243 0 0 0.116728 0.088817 0 1.019467 0 +H H16 1 0.01853324 0.64793651 0.82124844 1 0 0.102777 0 0.968024 0 0 0.111883 0 1.032549 0 0 0.113466 0 1.03347 0 0 0.102595 0.110765 0 1.03191 0 +H H17 1 0.51853489 0.85206368 0.67875170 1 0 0.10274 0 0.968021 0 0 0.111841 0 1.032562 0 0 0.113423 0 1.033485 0 0 0.102581 0.110722 0 1.031917 0 +H H18 1 0.98146550 0.35206431 0.17875231 1 0 0.102774 0 0.968013 0 0 0.111881 0 1.032538 0 0 0.113464 0 1.033462 0 0 0.102595 0.110768 0 1.031908 0 +H H19 1 0.48146386 0.14793526 0.32124798 1 0 0.102651 0 0.967904 0 0 0.111748 0 1.032468 0 0 0.113331 0 1.03339 0 0 0.102538 0.110634 0 1.031837 0 +H H20 1 0.88917706 0.44134600 0.78716979 1 0 0.114164 0 0.944573 0 0 0.1197 0 1.009111 0 0 0.122927 0 1.00816 0 0 0.106744 0.117249 0 1.010192 0 +H H21 1 0.38917996 0.05865482 0.71283126 1 0 0.114156 0 0.944595 0 0 0.1197 0 1.009116 0 0 0.122928 0 1.008164 0 0 0.106725 0.117254 0 1.010184 0 +H H22 1 0.11082169 0.55865388 0.21283075 1 0 0.114149 0 0.944594 0 0 0.119689 0 1.009129 0 0 0.122916 0 1.008177 0 0 0.106712 0.117246 0 1.010207 0 +H H23 1 0.61082197 0.94134507 0.28716927 1 0 0.114193 0 0.944529 0 0 0.119732 0 1.009073 0 0 0.122959 0 1.008121 0 0 0.106743 0.11729 0 1.010142 0 +H H24 1 0.75458597 0.39609806 0.91122405 1 0 0.080777 0 0.965626 0 0 0.077888 0 1.049168 0 0 0.08115 0 1.045859 0 0 0.111361 0.075326 0 1.051966 0 +H H25 1 0.25458469 0.10390300 0.58877711 1 0 0.080773 0 0.965547 0 0 0.077883 0 1.049099 0 0 0.081145 0 1.04579 0 0 0.111348 0.075326 0 1.051899 0 +H H26 1 0.24541490 0.60390277 0.08877733 1 0 0.080786 0 0.965524 0 0 0.077904 0 1.049069 0 0 0.081166 0 1.045761 0 0 0.111353 0.075344 0 1.051866 0 +H H27 1 0.74541617 0.89609878 0.41122321 1 0 0.08084 0 0.965772 0 0 0.077988 0 1.049261 0 0 0.081251 0 1.045945 0 0 0.111381 0.075409 0 1.052075 0 +C C28 1 0.59554073 0.27892007 0.07548735 1 0 0.222044 0 3.804056 0 0 0.19953 0 4.0739 0 0 0.207401 0 4.091495 0 0 0.20238 0.194416 0 4.061809 0 +C C29 1 0.09553776 0.22107735 0.42451135 1 0 0.222127 0 3.804075 0 0 0.199709 0 4.073804 0 0 0.207583 0 4.091395 0 0 0.202465 0.194607 0 4.061712 0 +C C30 1 0.40446014 0.72107982 0.92451191 1 0 0.222036 0 3.804147 0 0 0.199578 0 4.073907 0 0 0.207452 0 4.091499 0 0 0.202415 0.194474 0 4.061799 0 +C C31 1 0.90446099 0.77892159 0.57548769 1 0 0.222097 0 3.804086 0 0 0.199647 0 4.073878 0 0 0.207519 0 4.091471 0 0 0.202443 0.194559 0 4.061775 0 +C C32 1 0.71944360 0.21412076 0.20039895 1 0 0.053757 0 3.774851 0 0 0.062214 0 4.046265 0 0 0.061902 0 4.066599 0 0 0.017211 0.062078 0 4.032597 0 +C C33 1 0.21943959 0.28587643 0.29960156 1 0 0.053799 0 3.774809 0 0 0.06228 0 4.046203 0 0 0.061968 0 4.066536 0 0 0.017199 0.062147 0 4.032534 0 +C C34 1 0.28055727 0.78588007 0.79960116 1 0 0.053696 0 3.774973 0 0 0.062225 0 4.046269 0 0 0.061914 0 4.066601 0 0 0.017222 0.062097 0 4.032578 0 +C C35 1 0.78056021 0.71412062 0.70039961 1 0 0.053635 0 3.775013 0 0 0.062174 0 4.046347 0 0 0.061862 0 4.06668 0 0 0.017203 0.062048 0 4.032658 0 +C C36 1 0.67154133 0.30520778 0.16147183 1 0 0.1096 0 3.763046 0 0 0.100267 0 4.008283 0 0 0.105714 0 4.028299 0 0 0.114685 0.096668 0 3.994587 0 +C C37 1 0.17153958 0.19478951 0.33852553 1 0 0.109589 0 3.763019 0 0 0.100212 0 4.008244 0 0 0.10566 0 4.028257 0 0 0.114706 0.096602 0 3.994559 0 +C C38 1 0.32845847 0.69479210 0.83852807 1 0 0.10972 0 3.763136 0 0 0.100375 0 4.008308 0 0 0.105822 0 4.028322 0 0 0.114736 0.096765 0 3.994602 0 +C C39 1 0.82845917 0.80520944 0.66147352 1 0 0.109722 0 3.762867 0 0 0.100292 0 4.00816 0 0 0.105741 0 4.028171 0 0 0.114685 0.096663 0 3.994476 0 +C C40 1 0.78910064 0.25488498 0.28377051 1 0 -0.071516 0 3.712313 0 0 -0.098338 0 3.965474 0 0 -0.096537 0 3.983452 0 0 -0.076746 -0.09933 0 3.953235 0 +C C41 1 0.28909999 0.24511398 0.21622973 1 0 -0.071476 0 3.712109 0 0 -0.098324 0 3.965263 0 0 -0.096522 0 3.983243 0 0 -0.076694 -0.099313 0 3.953005 0 +C C42 1 0.21090023 0.74511490 0.71622939 1 0 -0.071579 0 3.712366 0 0 -0.098426 0 3.965505 0 0 -0.096625 0 3.983486 0 0 -0.076783 -0.099423 0 3.953257 0 +C C43 1 0.71090193 0.75488591 0.78377017 1 0 -0.071381 0 3.712125 0 0 -0.098214 0 3.965243 0 0 -0.096413 0 3.983222 0 0 -0.076669 -0.099213 0 3.952975 0 +C C44 1 0.80832202 0.38327939 0.32741172 1 0 -0.096165 0 3.694516 0 0 -0.110462 0 3.952619 0 0 -0.115098 0 3.970792 0 0 -0.080164 -0.107577 0 3.940784 0 +C C45 1 0.30832168 0.11671481 0.17258936 1 0 -0.096193 0 3.694553 0 0 -0.110496 0 3.952674 0 0 -0.115125 0 3.970843 0 0 -0.08023 -0.107596 0 3.940807 0 +C C46 1 0.19167672 0.61672050 0.67258817 1 0 -0.096152 0 3.694529 0 0 -0.110453 0 3.952644 0 0 -0.115092 0 3.970816 0 0 -0.080187 -0.107575 0 3.94082 0 +C C47 1 0.69167813 0.88328318 0.82741075 1 0 -0.096272 0 3.694602 0 0 -0.110562 0 3.952697 0 0 -0.115206 0 3.970892 0 0 -0.080252 -0.107673 0 3.940833 0 +C C48 1 0.75894470 0.46810918 0.28481586 1 0 0.143289 0 3.68383 0 0 0.106823 0 3.946625 0 0 0.114874 0 3.961453 0 0 0.05011 0.101505 0 3.936824 0 +C C49 1 0.25894871 0.03189174 0.21518163 1 0 0.143247 0 3.683711 0 0 0.106853 0 3.946541 0 0 0.114901 0 3.96138 0 0 0.050096 0.101538 0 3.936723 0 +C C50 1 0.24105299 0.53189070 0.71518467 1 0 0.143336 0 3.683794 0 0 0.106872 0 3.946597 0 0 0.114915 0 3.961441 0 0 0.050098 0.10154 0 3.936809 0 +C C51 1 0.74105110 0.96810816 0.78481635 1 0 0.143324 0 3.683698 0 0 0.106889 0 3.946508 0 0 0.114933 0 3.961349 0 0 0.05011 0.10156 0 3.9367 0 +C C52 1 0.90126302 0.73647276 0.12653747 1 0 0.226784 0 3.823078 0 0 0.202755 0 4.095183 0 0 0.210824 0 4.111657 0 0 0.204869 0.197323 0 4.083653 0 +C C53 1 0.40126109 0.76352851 0.37346486 1 0 0.226891 0 3.822855 0 0 0.202713 0 4.095182 0 0 0.210781 0 4.111655 0 0 0.204855 0.197269 0 4.083674 0 +C C54 1 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0.18255422 0.51799431 0.07545075 1 0 0.129671 0 3.713144 0 0 0.093377 0 3.982454 0 0 0.100176 0 3.999164 0 0 0.039944 0.088537 0 3.971491 0 +C C75 1 0.68256062 0.98199696 0.42454688 1 0 0.129754 0 3.712879 0 0 0.093433 0 3.98217 0 0 0.100238 0 3.998868 0 0 0.040007 0.088612 0 3.971217 0 +N N76 1 0.84475947 0.77875680 0.26642973 1 0 -0.06211 0 2.963412 0 0 -0.063143 0 3.251598 0 0 -0.060707 0 3.265848 0 0 -0.088056 -0.064398 0 3.241813 0 +N N77 1 0.34475991 0.72124268 0.23357031 1 0 -0.062102 0 2.963339 0 0 -0.063121 0 3.251488 0 0 -0.060685 0 3.265736 0 0 -0.088047 -0.064368 0 3.241689 0 +N N78 1 0.15524140 0.22124214 0.73356996 1 0 -0.062047 0 2.963473 0 0 -0.063073 0 3.251639 0 0 -0.060636 0 3.265889 0 0 -0.088041 -0.064332 0 3.241856 0 +N N79 1 0.65524096 0.27875720 0.76642959 1 0 -0.062013 0 2.96335 0 0 -0.063023 0 3.251488 0 0 -0.060587 0 3.265737 0 0 -0.088007 -0.064269 0 3.241674 0 +N N80 1 0.80344801 0.71486159 0.18342573 1 0 -0.303243 0 3.1932 0 0 -0.237261 0 3.48373 0 0 -0.254019 0 3.498583 0 0 -0.234536 -0.225285 0 3.473177 0 +N N81 1 0.30344717 0.78513796 0.31657498 1 0 -0.303261 0 3.193086 0 0 -0.237225 0 3.483653 0 0 -0.253981 0 3.498503 0 0 -0.234545 -0.225253 0 3.473103 0 +N N82 1 0.19655286 0.28513829 0.81657417 1 0 -0.303267 0 3.19321 0 0 -0.237279 0 3.483745 0 0 -0.254039 0 3.498598 0 0 -0.234532 -0.225301 0 3.473193 0 +N N83 1 0.69655370 0.21486192 0.68342491 1 0 -0.303329 0 3.193075 0 0 -0.2373 0 3.483654 0 0 -0.254057 0 3.498504 0 0 -0.234555 -0.225323 0 3.473098 0 +N N84 1 0.00297683 0.81376116 0.17279831 1 0 -0.268121 0 2.938658 0 0 -0.261227 0 3.221368 0 0 -0.267374 0 3.234746 0 0 -0.216178 -0.256981 0 3.212487 0 +N N85 1 0.50297755 0.68623703 0.32720223 1 0 -0.268142 0 2.93853 0 0 -0.261207 0 3.221302 0 0 -0.267356 0 3.234683 0 0 -0.216153 -0.25696 0 3.212417 0 +N N86 1 0.99702298 0.18623873 0.82720159 1 0 -0.268149 0 2.938576 0 0 -0.261258 0 3.221307 0 0 -0.267404 0 3.234683 0 0 -0.216195 -0.257008 0 3.212412 0 +N N87 1 0.49702332 0.31376191 0.67279809 1 0 -0.268228 0 2.938519 0 0 -0.261301 0 3.221304 0 0 -0.267451 0 3.234688 0 0 -0.216222 -0.257051 0 3.212412 0 +N N88 1 0.96428056 0.83753681 0.25907846 1 0 -0.12876 0 3.209203 0 0 -0.068301 0 3.516123 0 0 -0.078868 0 3.53123 0 0 -0.122553 -0.060634 0 3.505592 0 +N N89 1 0.46428111 0.66246247 0.24092147 1 0 -0.1288 0 3.20929 0 0 -0.068342 0 3.516196 0 0 -0.078909 0 3.531302 0 0 -0.122577 -0.060668 0 3.505645 0 +N N90 1 0.03572031 0.16246213 0.74092122 1 0 -0.128808 0 3.20931 0 0 -0.068356 0 3.516242 0 0 -0.078923 0 3.531347 0 0 -0.122576 -0.060685 0 3.505699 0 +N N91 1 0.53571976 0.33753742 0.75907906 1 0 -0.128821 0 3.209347 0 0 -0.068365 0 3.516271 0 0 -0.078932 0 3.531377 0 0 -0.122574 -0.060684 0 3.505699 0 +N N92 1 0.69452092 0.42951599 0.20461619 1 0 -0.331203 0 3.214367 0 0 -0.261095 0 3.475705 0 0 -0.278472 0 3.493162 0 0 -0.320196 -0.24935 0 3.463482 0 +N N93 1 0.19451840 0.07048126 0.29538306 1 0 -0.331158 0 3.214166 0 0 -0.261002 0 3.475441 0 0 -0.278381 0 3.492896 0 0 -0.320143 -0.249258 0 3.463222 0 +N N94 1 0.30547676 0.57048390 0.79538371 1 0 -0.33122 0 3.21439 0 0 -0.26112 0 3.475733 0 0 -0.2785 0 3.493189 0 0 -0.320204 -0.249378 0 3.463513 0 +N N95 1 0.80547823 0.92951863 0.70461619 1 0 -0.331207 0 3.214131 0 0 -0.261053 0 3.475452 0 0 -0.27843 0 3.492904 0 0 -0.32015 -0.249318 0 3.463243 0 +N N96 1 0.55266198 0.16709704 0.01807148 1 0 -0.272044 0 2.943935 0 0 -0.254392 0 3.23658 0 0 -0.262486 0 3.247648 0 0 -0.210714 -0.249034 0 3.230083 0 +N N97 1 0.05265978 0.33290140 0.48192746 1 0 -0.272052 0 2.943856 0 0 -0.254423 0 3.236482 0 0 -0.262518 0 3.247556 0 0 -0.210746 -0.249064 0 3.22999 0 +N N98 1 0.44733889 0.83290285 0.98192841 1 0 -0.271997 0 2.943879 0 0 -0.254366 0 3.236527 0 0 -0.262461 0 3.247598 0 0 -0.210729 -0.249011 0 3.230038 0 +N N99 1 0.94733897 0.66709849 0.51807179 1 0 -0.272057 0 2.943921 0 0 -0.254407 0 3.236546 0 0 -0.262502 0 3.24762 0 0 -0.210726 -0.249054 0 3.230064 0 +N N100 1 0.55641148 0.37403864 0.04413043 1 0 -0.306991 0 3.182581 0 0 -0.244617 0 3.457358 0 0 -0.26004 0 3.474237 0 0 -0.244236 -0.233826 0 3.445749 0 +N N101 1 0.05640865 0.12595979 0.45586915 1 0 -0.307071 0 3.1827 0 0 -0.244737 0 3.457482 0 0 -0.260158 0 3.474357 0 0 -0.244284 -0.233945 0 3.445874 0 +N N102 1 0.44359045 0.62596030 0.95586862 1 0 -0.307066 0 3.182625 0 0 -0.244722 0 3.457414 0 0 -0.260147 0 3.474295 0 0 -0.244292 -0.233933 0 3.445806 0 +N N103 1 0.94359116 0.87404010 0.54413010 1 0 -0.307041 0 3.182704 0 0 -0.244696 0 3.45747 0 0 -0.260119 0 3.474354 0 0 -0.244245 -0.233905 0 3.445863 0 +N N104 1 0.48669033 0.19465057 0.95077162 1 0 -0.073818 0 2.928406 0 0 -0.072875 0 3.227806 0 0 -0.070818 0 3.238796 0 0 -0.09946 -0.074064 0 3.220621 0 +N N105 1 0.98669117 0.30534914 0.54922850 1 0 -0.073839 0 2.928344 0 0 -0.072901 0 3.227754 0 0 -0.070844 0 3.238743 0 0 -0.099436 -0.074082 0 3.220571 0 +N N106 1 0.51330948 0.80534932 0.04922828 1 0 -0.073911 0 2.928352 0 0 -0.072978 0 3.22778 0 0 -0.07092 0 3.238771 0 0 -0.099486 -0.074178 0 3.220623 0 +N N107 1 0.01331076 0.69465075 0.45077204 1 0 -0.07393 0 2.928469 0 0 -0.073008 0 3.227884 0 0 -0.07095 0 3.238873 0 0 -0.099531 -0.074196 0 3.220722 0 +N N108 1 0.48962020 0.31877541 0.96652836 1 0 -0.11318 0 3.18786 0 0 -0.061507 0 3.483752 0 0 -0.070422 0 3.500552 0 0 -0.117272 -0.055208 0 3.472187 0 +N N109 1 0.98962023 0.18122429 0.53347176 1 0 -0.1132 0 3.187928 0 0 -0.061529 0 3.483834 0 0 -0.070446 0 3.500634 0 0 -0.11731 -0.05523 0 3.472271 0 +N N110 1 0.51038067 0.68122448 0.03347090 1 0 -0.113109 0 3.187802 0 0 -0.061437 0 3.483696 0 0 -0.070354 0 3.500496 0 0 -0.117261 -0.055148 0 3.472154 0 +N N111 1 0.01038170 0.81877560 0.46652814 1 0 -0.113131 0 3.187921 0 0 -0.061429 0 3.483784 0 0 -0.070344 0 3.500584 0 0 -0.117254 -0.055137 0 3.472243 0 +N N112 1 0.81987661 0.55977541 0.00914419 1 0 -0.340629 0 3.196669 0 0 -0.279337 0 3.460764 0 0 -0.296311 0 3.480193 0 0 -0.318737 -0.26739 0 3.446996 0 +N N113 1 0.31987525 0.94022789 0.49085991 1 0 -0.34061 0 3.196885 0 0 -0.279308 0 3.460986 0 0 -0.296283 0 3.480424 0 0 -0.318743 -0.267364 0 3.447228 0 +N N114 1 0.18012426 0.44022730 0.99085954 1 0 -0.340597 0 3.196803 0 0 -0.279304 0 3.460899 0 0 -0.296279 0 3.480335 0 0 -0.318721 -0.267353 0 3.447124 0 +N N115 1 0.68012349 0.05977954 0.50914488 1 0 -0.340644 0 3.196804 0 0 -0.279337 0 3.46094 0 0 -0.296311 0 3.480374 0 0 -0.318702 -0.267384 0 3.44716 0 +Cl Cl116 1 0.69417349 0.05524367 0.14936928 1 0 -0.038819 0 1.465134 0 0 -0.032537 0 1.718756 0 0 -0.035767 0 1.714133 0 0 0.036719 -0.029811 0 1.722416 0 +Cl Cl117 1 0.19417336 0.44475357 0.35063062 1 0 -0.038823 0 1.465197 0 0 -0.032545 0 1.718811 0 0 -0.035774 0 1.714187 0 0 0.036737 -0.029817 0 1.722471 0 +Cl Cl118 1 0.30582525 0.94475622 0.85063062 1 0 -0.038782 0 1.465224 0 0 -0.032529 0 1.71882 0 0 -0.035758 0 1.714196 0 0 0.036723 -0.02982 0 1.722474 0 +Cl Cl119 1 0.80582326 0.55524537 0.64936907 1 0 -0.03879 0 1.465273 0 0 -0.032529 0 1.718859 0 0 -0.035757 0 1.714235 0 0 0.036718 -0.029816 0 1.722514 0 +Cl Cl120 1 0.05327297 0.84548191 0.98530871 1 0 -0.053146 0 1.443016 0 0 -0.041293 0 1.680898 0 0 -0.045233 0 1.678219 0 0 0.022283 -0.038075 0 1.68289 0 +Cl Cl121 1 0.55327202 0.65451917 0.51469226 1 0 -0.053147 0 1.44305 0 0 -0.041297 0 1.680926 0 0 -0.045235 0 1.678247 0 0 0.022296 -0.038074 0 1.682918 0 +Cl Cl122 1 0.94672790 0.15451892 0.01469268 1 0 -0.05314 0 1.442989 0 0 -0.041291 0 1.680868 0 0 -0.045229 0 1.67819 0 0 0.022287 -0.038071 0 1.68286 0 +Cl Cl123 1 0.44672673 0.34548355 0.48530891 1 0 -0.053155 0 1.443011 0 0 -0.041302 0 1.680899 0 0 -0.045242 0 1.67822 0 0 0.022292 -0.038063 0 1.682895 0 diff --git a/qmof_database/relaxed_structures/qmof-02d5be9.cif b/qmof_database/relaxed_structures/qmof-02d5be9.cif new file mode 100644 index 0000000000000000000000000000000000000000..f5c41c009f8756e41f8d3a858d9ef30c4d7810d9 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-02d5be9.cif @@ -0,0 +1,152 @@ +# generated using pymatgen +data_SbH10C6S4Br3N2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.52110062 +_cell_length_b 12.29498860 +_cell_length_c 14.88240000 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 100.36274548 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural SbH10C6S4Br3N2 +_chemical_formula_sum 'Sb4 H40 C24 S16 Br12 N8' +_cell_volume 1533.74956445 +_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 +Sb Sb0 1 0.25029660 0.21292676 0.76393727 1 0 0.716164 0 2.943327 0 0 0.643773 0 3.447941 0 0 0.669546 0 3.437524 0 1.266485 0 0.343695 0.622248 0 3.456257 0 +Sb Sb1 1 0.74969525 0.28706082 0.26394197 1 0 0.716155 0 2.943173 0 0 0.643767 0 3.447757 0 0 0.669541 0 3.437337 0 1.266131 0 0.343694 0.622229 0 3.456096 0 +Sb Sb2 1 0.74968060 0.78707733 0.23605736 1 0 0.716274 0 2.942943 0 0 0.643929 0 3.447428 0 0 0.669704 0 3.437004 0 1.266185 0 0.343712 0.622344 0 3.455857 0 +Sb Sb3 1 0.25030774 0.71292508 0.73607012 1 0 0.716211 0 2.943097 0 0 0.64382 0 3.447707 0 0 0.669597 0 3.437286 0 1.26643 0 0.343718 0.622263 0 3.45608 0 +H H4 1 0.69590757 0.99707051 0.82302384 1 0 0.109591 0 0.933946 0 0 0.120128 0 0.997333 0 0 0.121748 0 0.997248 0 0.076357 0 0.091017 0.118867 0 0.99759 0 +H H5 1 0.30410065 0.50295423 0.32302048 1 0 0.109726 0 0.933994 0 0 0.120241 0 0.997394 0 0 0.121857 0 0.997301 0 0.076202 0 0.091025 0.118982 0 0.997659 0 +H H6 1 0.30411638 0.00294185 0.17697347 1 0 0.109581 0 0.933942 0 0 0.12011 0 0.997357 0 0 0.121741 0 0.997274 0 0.076522 0 0.090999 0.11885 0 0.997617 0 +H H7 1 0.69590836 0.49706392 0.67696944 1 0 0.109618 0 0.933992 0 0 0.120145 0 0.997376 0 0 0.121772 0 0.997291 0 0.076388 0 0.091009 0.118887 0 0.99763 0 +H H8 1 0.73269243 0.88018209 0.88644506 1 0 0.109299 0 0.955489 0 0 0.117917 0 1.025865 0 0 0.119886 0 1.0253 0 0.131882 0 0.09128 0.116458 0 1.026361 0 +H H9 1 0.26729465 0.61983355 0.38645380 1 0 0.109302 0 0.955442 0 0 0.117951 0 1.025792 0 0 0.119915 0 1.025221 0 0.131461 0 0.09132 0.116494 0 1.026294 0 +H H10 1 0.26731923 0.11982365 0.11354956 1 0 0.109211 0 0.955615 0 0 0.117844 0 1.02598 0 0 0.119822 0 1.025419 0 0.131742 0 0.091251 0.116387 0 1.026478 0 +H H11 1 0.73270412 0.38018129 0.61354217 1 0 0.109275 0 0.955662 0 0 0.11793 0 1.02596 0 0 0.119907 0 1.025393 0 0.131624 0 0.091275 0.116471 0 1.02646 0 +H H12 1 0.59637530 0.04609473 0.96374711 1 0 0.082711 0 0.947009 0 0 0.098273 0 1.009265 0 0 0.099139 0 1.008863 0 0.097682 0 0.103054 0.097558 0 1.009761 0 +H H13 1 0.40364144 0.45391186 0.46373972 1 0 0.082642 0 0.947025 0 0 0.098237 0 1.009225 0 0 0.099104 0 1.008826 0 0.097651 0 0.103037 0.097521 0 1.009722 0 +H H14 1 0.40363583 0.95390439 0.03625087 1 0 0.082677 0 0.947174 0 0 0.098279 0 1.009344 0 0 0.099141 0 1.008957 0 0.097488 0 0.103106 0.097562 0 1.00984 0 +H H15 1 0.59637908 0.54609636 0.53624819 1 0 0.08268 0 0.947023 0 0 0.09827 0 1.009271 0 0 0.099138 0 1.008867 0 0.097712 0 0.10309 0.097553 0 1.009768 0 +H H16 1 0.72568527 0.97501822 0.02752647 1 0 0.064839 0 0.93961 0 0 0.072851 0 1.017916 0 0 0.073802 0 1.01737 0 0.070644 0 0.092215 0.071998 0 1.018417 0 +H H17 1 0.27432399 0.52498335 0.52752311 1 0 0.064826 0 0.939702 0 0 0.072823 0 1.018003 0 0 0.073815 0 1.01742 0 0.070551 0 0.092232 0.07197 0 1.018504 0 +H H18 1 0.27433289 0.02498090 0.97247084 1 0 0.064847 0 0.939598 0 0 0.072801 0 1.017952 0 0 0.073799 0 1.017364 0 0.070476 0 0.092251 0.071947 0 1.018454 0 +H H19 1 0.72569100 0.47503065 0.47246681 1 0 0.064796 0 0.939852 0 0 0.072774 0 1.018167 0 0 0.07377 0 1.017583 0 0.071014 0 0.092234 0.071922 0 1.018666 0 +H H20 1 0.84014355 0.88312642 0.54556187 1 0 0.095837 0 0.985461 0 0 0.102425 0 1.064241 0 0 0.1042 0 1.063911 0 0.105653 0 0.084287 0.10123 0 1.064438 0 +H H21 1 0.15984084 0.61686524 0.04555112 1 0 0.095752 0 0.985531 0 0 0.102269 0 1.064439 0 0 0.104045 0 1.064119 0 0.105288 0 0.084225 0.101072 0 1.06463 0 +H H22 1 0.15984036 0.11686278 0.45445829 1 0 0.095743 0 0.985475 0 0 0.102292 0 1.064372 0 0 0.104068 0 1.064052 0 0.105418 0 0.084198 0.101089 0 1.064565 0 +H H23 1 0.84015268 0.38313388 0.95444821 1 0 0.095792 0 0.985534 0 0 0.102327 0 1.064408 0 0 0.104104 0 1.064082 0 0.1053 0 0.084245 0.10113 0 1.064601 0 +H H24 1 0.79777758 0.88326450 0.66338225 1 0 0.104019 0 0.951687 0 0 0.116591 0 1.015919 0 0 0.118286 0 1.015772 0 0.082909 0 0.083468 0.115275 0 1.016288 0 +H H25 1 0.20220809 0.61673212 0.16336948 1 0 0.104061 0 0.951703 0 0 0.116591 0 1.016016 0 0 0.11834 0 1.015819 0 0.083298 0 0.083482 0.115265 0 1.016388 0 +H H26 1 0.20219235 0.11672967 0.33663791 1 0 0.104007 0 0.951765 0 0 0.116605 0 1.015994 0 0 0.118356 0 1.015796 0 0.083396 0 0.083455 0.115276 0 1.016364 0 +H H27 1 0.79778895 0.38326700 0.83662245 1 0 0.104049 0 0.951375 0 0 0.116603 0 1.015699 0 0 0.118314 0 1.015537 0 0.083286 0 0.083489 0.115276 0 1.016072 0 +H H28 1 0.68089282 0.02058053 0.51228229 1 0 0.072765 0 0.912124 0 0 0.086576 0 0.977372 0 0 0.087302 0 0.977131 0 0.069755 0 0.096645 0.08583 0 0.977796 0 +H H29 1 0.31909369 0.47940456 0.01227759 1 0 0.072728 0 0.912236 0 0 0.086421 0 0.977549 0 0 0.087181 0 0.977269 0 0.069564 0 0.096558 0.085678 0 0.977973 0 +H H30 1 0.31910217 0.97940619 0.48772241 1 0 0.072754 0 0.912223 0 0 0.086477 0 0.977498 0 0 0.087218 0 0.977238 0 0.069755 0 0.096558 0.085732 0 0.977923 0 +H H31 1 0.68089502 0.52058960 0.98772577 1 0 0.072864 0 0.912061 0 0 0.086568 0 0.977382 0 0 0.0873 0 0.977131 0 0.069769 0 0.096614 0.085824 0 0.977807 0 +H H32 1 0.56899304 0.95268152 0.60490848 1 0 0.082568 0 0.948859 0 0 0.094049 0 1.018437 0 0 0.095387 0 1.017333 0 0.129554 0 0.096599 0.092905 0 1.019302 0 +H H33 1 0.43099476 0.54731428 0.10489840 1 0 0.082385 0 0.949001 0 0 0.093841 0 1.018537 0 0 0.095176 0 1.017439 0 0.129479 0 0.096518 0.092699 0 1.019403 0 +H H34 1 0.43099119 0.04731347 0.39510025 1 0 0.08243 0 0.949045 0 0 0.09387 0 1.018599 0 0 0.095206 0 1.017498 0 0.129491 0 0.09652 0.092727 0 1.019467 0 +H H35 1 0.56900568 0.45267989 0.89509824 1 0 0.082394 0 0.949009 0 0 0.093892 0 1.018522 0 0 0.095228 0 1.017421 0 0.129758 0 0.096528 0.092752 0 1.019388 0 +H H36 1 0.80835860 0.19116552 0.01668682 1 0 0.288961 0 0.912061 0 0 0.268973 0 0.983924 0 0 0.27722 0 0.977398 0 0.49459 0 0.288719 0.26328 0 0.988397 0 +H H37 1 0.19166496 0.30884025 0.51668414 1 0 0.288864 0 0.912228 0 0 0.268856 0 0.984057 0 0 0.277103 0 0.977531 0 0.49424 0 0.288655 0.263164 0 0.988528 0 +H H38 1 0.19165082 0.80883609 0.98331653 1 0 0.288881 0 0.912178 0 0 0.268893 0 0.98398 0 0 0.277136 0 0.977467 0 0.494222 0 0.288686 0.263205 0 0.988448 0 +H H39 1 0.80835834 0.69116963 0.48330713 1 0 0.288975 0 0.911984 0 0 0.268995 0 0.983838 0 0 0.277246 0 0.977303 0 0.494135 0 0.288683 0.263304 0 0.988309 0 +H H40 1 0.64148976 0.14827556 0.65092189 1 0 0.293991 0 0.906822 0 0 0.273078 0 0.98021 0 0 0.281396 0 0.973264 0 0.489717 0 0.29072 0.267278 0 0.985043 0 +H H41 1 0.35848962 0.35172276 0.15092257 1 0 0.293935 0 0.906964 0 0 0.273002 0 0.980378 0 0 0.281324 0 0.973428 0 0.489456 0 0.290675 0.267203 0 0.985208 0 +H H42 1 0.35850068 0.85173431 0.34907004 1 0 0.293948 0 0.906959 0 0 0.273022 0 0.980337 0 0 0.281342 0 0.973391 0 0.489607 0 0.290715 0.267227 0 0.985159 0 +H H43 1 0.64149279 0.64826975 0.84908281 1 0 0.294067 0 0.906685 0 0 0.273062 0 0.980172 0 0 0.281381 0 0.973226 0 0.489833 0 0.290737 0.267264 0 0.985002 0 +C C44 1 0.96839834 0.13545728 0.93083239 1 0 0.226959 0 3.833136 0 0 0.202751 0 4.143929 0 0 0.226048 0 4.152305 0 0.301569 0 0.136121 0.187159 0 4.137453 0 +C C45 1 0.03160890 0.36454435 0.43084046 1 0 0.227167 0 3.833047 0 0 0.202948 0 4.143755 0 0 0.226248 0 4.152131 0 0.301904 0 0.136244 0.187355 0 4.137278 0 +C C46 1 0.03161110 0.86455342 0.06916290 1 0 0.227296 0 3.832797 0 0 0.203053 0 4.143566 0 0 0.226352 0 4.151941 0 0.301515 0 0.136294 0.187464 0 4.137084 0 +C C47 1 0.96840191 0.63545808 0.56915887 1 0 0.227045 0 3.832946 0 0 0.20285 0 4.143709 0 0 0.226148 0 4.152085 0 0.301923 0 0.136202 0.18726 0 4.137227 0 +C C48 1 0.75746197 0.97046159 0.88163603 1 0 -0.156149 0 3.571154 0 0 -0.189843 0 3.82581 0 0 -0.189922 0 3.835281 0 -0.118618 0 -0.145325 -0.189688 0 3.819244 0 +C C49 1 0.24255221 0.52954992 0.38163267 1 0 -0.15631 0 3.570913 0 0 -0.190075 0 3.825583 0 0 -0.190158 0 3.835101 0 -0.118213 0 -0.145403 -0.18991 0 3.818963 0 +C C50 1 0.24255536 0.02955242 0.11835725 1 0 -0.156101 0 3.571228 0 0 -0.189882 0 3.826019 0 0 -0.190027 0 3.835597 0 -0.118743 0 -0.145351 -0.189715 0 3.819411 0 +C C51 1 0.75745732 0.47045665 0.61835322 1 0 -0.156371 0 3.571084 0 0 -0.190061 0 3.82575 0 0 -0.190213 0 3.835357 0 -0.127824 0 -0.145386 -0.189897 0 3.819154 0 +C C52 1 0.71661073 0.02651549 0.96781164 1 0 0.05596 0 3.619769 0 0 -0.003103 0 3.876264 0 0 0.001486 0 3.886978 0 0.291199 0 -0.0609 -0.005921 0 3.868988 0 +C C53 1 0.28340259 0.47348697 0.46780963 1 0 0.056249 0 3.619776 0 0 -0.00281 0 3.876144 0 0 0.00174 0 3.886838 0 0.291544 0 -0.060789 -0.005622 0 3.868873 0 +C C54 1 0.28341181 0.97348694 0.03218634 1 0 0.056177 0 3.619755 0 0 -0.002873 0 3.876191 0 0 0.001694 0 3.886894 0 0.291898 0 -0.060903 -0.005686 0 3.868919 0 +C C55 1 0.71661025 0.52651877 0.53218029 1 0 0.056325 0 3.619815 0 0 -0.002781 0 3.876379 0 0 0.001785 0 3.88708 0 0.300347 0 -0.060856 -0.005598 0 3.869111 0 +C C56 1 0.87992905 0.13630477 0.65301094 1 0 0.225158 0 3.851202 0 0 0.200765 0 4.162795 0 0 0.224234 0 4.170945 0 0.301703 0 0.13146 0.18532 0 4.156119 0 +C C57 1 0.12004949 0.36369933 0.15300892 1 0 0.225344 0 3.850909 0 0 0.200878 0 4.16266 0 0 0.224351 0 4.170803 0 0.301182 0 0.131454 0.185432 0 4.155986 0 +C C58 1 0.12005476 0.86369766 0.34699511 1 0 0.225357 0 3.850884 0 0 0.20086 0 4.16263 0 0 0.224332 0 4.170775 0 0.301618 0 0.131506 0.185412 0 4.155956 0 +C C59 1 0.87992953 0.63630723 0.84698906 1 0 0.225301 0 3.851118 0 0 0.200901 0 4.162712 0 0 0.224372 0 4.170855 0 0.30177 0 0.13152 0.185456 0 4.156036 0 +C C60 1 0.81865443 0.93445496 0.60266892 1 0 -0.162764 0 3.598508 0 0 -0.200243 0 3.856626 0 0 -0.200544 0 3.866395 0 -0.120082 0 -0.153722 -0.20019 0 3.850465 0 +C C61 1 0.18132825 0.56553918 0.10266221 1 0 -0.162609 0 3.598629 0 0 -0.200165 0 3.856913 0 0 -0.200525 0 3.86669 0 -0.119937 0 -0.153688 -0.200088 0 3.850739 0 +C C62 1 0.18132446 0.06553755 0.39734586 1 0 -0.162443 0 3.598476 0 0 -0.200067 0 3.856743 0 0 -0.200424 0 3.866507 0 -0.119988 0 -0.153607 -0.199969 0 3.85054 0 +C C63 1 0.81867434 0.43446325 0.89734519 1 0 -0.162654 0 3.598568 0 0 -0.200198 0 3.856859 0 0 -0.200522 0 3.866641 0 -0.119901 0 -0.153681 -0.200123 0 3.850687 0 +C C64 1 0.68545835 0.99917809 0.58410471 1 0 0.057987 0 3.618109 0 0 0.00072 0 3.875353 0 0 0.005011 0 3.886715 0 0.261152 0 -0.061885 -0.001929 0 3.86779 0 +C C65 1 0.31452848 0.50080944 0.08409799 1 0 0.058063 0 3.618356 0 0 0.00109 0 3.875275 0 0 0.005366 0 3.886648 0 0.261416 0 -0.06171 -0.001571 0 3.867717 0 +C C66 1 0.31452982 0.00080946 0.41590335 1 0 0.05784 0 3.618568 0 0 0.00078 0 3.875589 0 0 0.005063 0 3.886967 0 0.261005 0 -0.061767 -0.001884 0 3.868024 0 +C C67 1 0.68547069 0.49918886 0.91589999 1 0 0.057761 0 3.618534 0 0 0.000679 0 3.875584 0 0 0.004969 0 3.886954 0 0.260743 0 -0.061854 -0.001983 0 3.868027 0 +S S68 1 0.97207849 0.01709546 0.86732113 1 0 0.038581 0 2.495094 0 0 0.046634 0 2.854571 0 0 0.040533 0 2.855757 0 0.135993 0 0.046563 0.050955 0 2.853668 0 +S S69 1 0.02792192 0.48290700 0.36731777 1 0 0.038361 0 2.494931 0 0 0.046459 0 2.854319 0 0 0.040353 0 2.855496 0 0.135656 0 0.046459 0.050784 0 2.853414 0 +S S70 1 0.02793681 0.98291524 0.13268156 1 0 0.038421 0 2.495158 0 0 0.046518 0 2.854577 0 0 0.040433 0 2.855777 0 0.135972 0 0.046517 0.050841 0 2.853671 0 +S S71 1 0.97208462 0.51709709 0.63267954 1 0 0.038468 0 2.494846 0 0 0.046563 0 2.854241 0 0 0.040479 0 2.855438 0 0.13547 0 0.046503 0.050886 0 2.853337 0 +S S72 1 0.12518340 0.24104546 0.93592297 1 0 -0.262759 0 2.0688 0 0 -0.254614 0 2.402623 0 0 -0.26934 0 2.402191 0 -0.117726 0 -0.122049 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0.54061946 0.88073362 1 0 0.029014 0 2.4969 0 0 0.035511 0 2.856615 0 0 0.030039 0 2.856357 0 0.142487 0 0.044174 0.038727 0 2.857334 0 +S S80 1 0.95916777 0.25963582 0.69834637 1 0 -0.294513 0 2.179407 0 0 -0.288451 0 2.53692 0 0 -0.303979 0 2.53626 0 -0.135865 0 -0.129623 -0.277489 0 2.537401 0 +S S81 1 0.04082261 0.24036416 0.19835242 1 0 -0.294581 0 2.179202 0 0 -0.288474 0 2.536682 0 0 -0.304002 0 2.536023 0 -0.13562 0 -0.129614 -0.277517 0 2.537173 0 +S S82 1 0.04081540 0.74036413 0.30164086 1 0 -0.294652 0 2.179102 0 0 -0.288556 0 2.536584 0 0 -0.304082 0 2.535928 0 -0.136041 0 -0.129683 -0.277589 0 2.537078 0 +S S83 1 0.95916706 0.75962918 0.80164624 1 0 -0.294616 0 2.17952 0 0 -0.288553 0 2.537019 0 0 -0.304079 0 2.536354 0 -0.135995 0 -0.129664 -0.27759 0 2.537512 0 +Br Br84 1 0.32130174 0.42653151 0.76697710 1 0 -0.321662 0 1.189411 0 0 -0.290784 0 1.484477 0 0 -0.295639 0 1.471212 0 -0.458085 0 -0.141582 -0.282455 0 1.492453 0 +Br Br85 1 0.67868381 0.07345441 0.26695022 1 0 -0.321686 0 1.189331 0 0 -0.290824 0 1.484422 0 0 -0.295662 0 1.471116 0 -0.458059 0 -0.141596 -0.282471 0 1.492363 0 +Br Br86 1 0.67869573 0.57346927 0.23302626 1 0 -0.321682 0 1.189358 0 0 -0.290828 0 1.484405 0 0 -0.295684 0 1.471141 0 -0.45804 0 -0.1416 -0.282486 0 1.492385 0 +Br Br87 1 0.32130584 0.92652983 0.73302357 1 0 -0.321667 0 1.189385 0 0 -0.290801 0 1.484478 0 0 -0.295658 0 1.471216 0 -0.458128 0 -0.141589 -0.282457 0 1.492434 0 +Br Br88 1 0.53541077 0.20098821 0.83612321 1 0 -0.391138 0 1.061282 0 0 -0.359016 0 1.347781 0 0 -0.371289 0 1.335482 0 -0.538519 0 -0.19737 -0.352063 0 1.356211 0 +Br Br89 1 0.46457436 0.29899605 0.33612791 1 0 -0.39113 0 1.061175 0 0 -0.359006 0 1.347635 0 0 -0.371283 0 1.335345 0 -0.538345 0 -0.197375 -0.352056 0 1.356067 0 +Br Br90 1 0.46455500 0.79900347 0.16387612 1 0 -0.391062 0 1.061141 0 0 -0.358956 0 1.347635 0 0 -0.37123 0 1.335338 0 -0.5384 0 -0.197341 -0.351997 0 1.356079 0 +Br Br91 1 0.53542868 0.70094933 0.66389494 1 0 -0.391132 0 1.061207 0 0 -0.359019 0 1.347704 0 0 -0.371296 0 1.335406 0 -0.538187 0 -0.19735 -0.352062 0 1.35614 0 +Br Br92 1 0.39007926 0.21907255 0.59415887 1 0 -0.429111 0 0.991532 0 0 -0.388428 0 1.258581 0 0 -0.401434 0 1.244602 0 -0.569494 0 -0.20752 -0.37913 0 1.268413 0 +Br Br93 1 0.60992507 0.28091336 0.09416761 1 0 -0.429107 0 0.991573 0 0 -0.388429 0 1.25862 0 0 -0.401434 0 1.244639 0 -0.56949 0 -0.207518 -0.379134 0 1.268453 0 +Br Br94 1 0.60988774 0.78088771 0.40583575 1 0 -0.429238 0 0.991478 0 0 -0.388563 0 1.258492 0 0 -0.401567 0 1.244509 0 -0.569441 0 -0.207574 -0.379258 0 1.268332 0 +Br Br95 1 0.39012153 0.71912297 0.90583911 1 0 -0.429171 0 0.991574 0 0 -0.388462 0 1.25856 0 0 -0.401464 0 1.244582 0 -0.569505 0 -0.207538 -0.37916 0 1.268397 0 +N N96 1 0.83145789 0.12986711 0.97452360 1 0 -0.314824 0 3.381354 0 0 -0.250256 0 3.622138 0 0 -0.268523 0 3.63316 0 -1.204212 0 -0.399483 -0.238123 0 3.61454 0 +N N97 1 0.16855992 0.37014362 0.47452561 1 0 -0.315064 0 3.381884 0 0 -0.250369 0 3.622525 0 0 -0.26863 0 3.633552 0 -1.204009 0 -0.399574 -0.23824 0 3.614926 0 +N N98 1 0.16855571 0.87014607 0.02547237 1 0 -0.315135 0 3.381733 0 0 -0.250439 0 3.62242 0 0 -0.268705 0 3.633451 0 -1.204143 0 -0.399598 -0.238315 0 3.614823 0 +N N99 1 0.83145826 0.62986460 0.52546901 1 0 -0.314953 0 3.381337 0 0 -0.250369 0 3.622131 0 0 -0.268632 0 3.633158 0 -1.203575 0 -0.399503 -0.238244 0 3.614533 0 +N N100 1 0.72549882 0.10044615 0.63732328 1 0 -0.321377 0 3.354067 0 0 -0.256168 0 3.592524 0 0 -0.274483 0 3.602727 0 -1.186809 0 -0.400544 -0.243953 0 3.585296 0 +N N101 1 0.27448366 0.39955052 0.13732395 1 0 -0.321314 0 3.354188 0 0 -0.256123 0 3.592588 0 0 -0.274452 0 3.602801 0 -1.186143 0 -0.400456 -0.243903 0 3.585362 0 +N N102 1 0.27449246 0.89955793 0.36268008 1 0 -0.321259 0 3.354407 0 0 -0.255984 0 3.592713 0 0 -0.27431 0 3.602929 0 -1.186385 0 -0.400479 -0.24377 0 3.58549 0 +N N103 1 0.72549962 0.60044530 0.86267941 1 0 -0.321307 0 3.354097 0 0 -0.256013 0 3.592525 0 0 -0.274331 0 3.602731 0 -1.18677 0 -0.400534 -0.243796 0 3.5853 0 diff --git a/qmof_database/relaxed_structures/qmof-049a1ce.cif b/qmof_database/relaxed_structures/qmof-049a1ce.cif new file mode 100644 index 0000000000000000000000000000000000000000..7bd0ecd22fc4aac70df4e48b89b8c5e025d9bc37 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-049a1ce.cif @@ -0,0 +1,100 @@ +# generated using pymatgen +data_AlH15(C11O6)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.22187491 +_cell_length_b 16.13765004 +_cell_length_c 16.13871650 +_cell_angle_alpha 119.69510821 +_cell_angle_beta 90.31813609 +_cell_angle_gamma 90.32111175 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlH15(C11O6)3 +_chemical_formula_sum 'Al1 H15 C33 O18' +_cell_volume 955.09064726 +_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 0.99998083 0.50175185 0.49817942 1 2.517157 0 0.467513 1.641409 0 2.459656 0 +H H1 1 0.49982758 0.92076470 0.07917715 1 0.06387 0 0.109528 0.112729 0 1.016726 0 +H H2 1 0.44420714 0.65550782 0.08101128 1 0.085042 0 0.107942 0.110347 0 1.014048 0 +H H3 1 0.55580179 0.91885340 0.34437073 1 0.086856 0 0.107781 0.11032 0 1.013852 0 +H H4 1 0.68732751 0.05502864 0.15130078 1 0.106273 0 0.117648 0.123757 0 0.991936 0 +H H5 1 0.38331453 0.05511609 0.40690756 1 0.117857 0 0.11594 0.120226 0 0.996518 0 +H H6 1 0.31278105 0.84866704 0.94484201 1 0.105702 0 0.117666 0.123892 0 0.991842 0 +H H7 1 0.61659283 0.59303677 0.94476894 1 0.116868 0 0.115962 0.120423 0 0.996484 0 +H H8 1 0.73536113 0.60408757 0.16106936 1 0.085047 0 0.112551 0.118514 0 0.986761 0 +H H9 1 0.26466026 0.83877516 0.39573142 1 0.085626 0 0.112743 0.118986 0 0.986906 0 +H H10 1 0.06536154 0.31901369 0.51500876 1 0.624831 0 0.315116 0.343637 0 0.950304 0 +H H11 1 0.02897256 0.31646559 0.31058165 1 0.627427 0 0.30597 0.335565 0 0.989918 0 +H H12 1 0.97124811 0.68935864 0.68340874 1 0.626727 0 0.306134 0.335659 0 0.989314 0 +H H13 1 0.93460942 0.48488118 0.68089919 1 0.624019 0 0.315255 0.343505 0 0.950592 0 +H H14 1 0.34919233 0.42851114 0.19554125 1 0.667015 0 0.318378 0.384447 0 0.952885 0 +H H15 1 0.65070123 0.80436770 0.57127986 1 0.66717 0 0.318594 0.384629 0 0.952653 0 +C C16 1 0.47938776 0.57498052 0.65018806 1 1.567375 0 0.278047 0.660832 0 4.056697 0 +C C17 1 0.49999643 0.57368267 0.42621461 1 1.56007 0 0.285618 0.685444 0 4.010322 0 +C C18 1 0.52059200 0.34972743 0.42493116 1 1.568107 0 0.277962 0.660805 0 4.0556 0 +C C19 1 0.48144835 0.78184536 0.06723415 1 -0.058661 0 -0.005048 0.077812 0 4.017431 0 +C C20 1 0.49989356 0.88173419 0.11816872 1 0.106908 0 -0.079382 -0.165538 0 3.908162 0 +C C21 1 0.51837798 0.93264384 0.21806406 1 -0.059992 0 -0.005273 0.07733 0 4.017662 0 +C C22 1 0.52419425 0.88126428 0.26715464 1 -0.089599 0 -0.080869 -0.168754 0 3.913928 0 +C C23 1 0.50002450 0.78147690 0.21838841 1 0.031776 0 -0.004927 0.076107 0 4.022584 0 +C C24 1 0.47582185 0.73272881 0.11859837 1 -0.089832 0 -0.08136 -0.169082 0 3.913611 0 +C C25 1 0.61998549 0.19022751 0.27380484 1 -0.210946 0 -0.012449 -0.06402 0 3.988495 0 +C C26 1 0.61631074 0.09048881 0.22577684 1 0.08912 0 -0.069122 -0.11998 0 3.907855 0 +C C27 1 0.52941689 0.03829121 0.27034135 1 0.010396 0 -0.0006 0.076105 0 3.999376 0 +C C28 1 0.45008092 0.09040750 0.36688827 1 0.069103 0 -0.070623 -0.119836 0 3.926194 0 +C C29 1 0.44988039 0.18992810 0.41675196 1 -0.148619 0 -0.015318 -0.071162 0 4.015576 0 +C C30 1 0.53049693 0.24192156 0.37056191 1 0.035196 0 -0.021001 -0.125519 0 3.957378 0 +C C31 1 0.38367321 0.77417233 0.90940644 1 0.085575 0 -0.068768 -0.119859 0 3.909285 0 +C C32 1 0.38002980 0.72614448 0.80967095 1 -0.206708 0 -0.012975 -0.064582 0 3.989725 0 +C C33 1 0.46948142 0.62937518 0.75797283 1 0.033895 0 -0.020892 -0.125388 0 3.957708 0 +C C34 1 0.55008615 0.58317888 0.80995761 1 -0.147543 0 -0.015349 -0.070824 0 4.014204 0 +C C35 1 0.54978238 0.63305103 0.90947722 1 0.072315 0 -0.070676 -0.120518 0 3.925978 0 +C C36 1 0.47044078 0.72960183 0.96160542 1 0.007412 0 -0.000396 0.076415 0 4.00011 0 +C C37 1 0.62829509 0.63699961 0.23148044 1 -0.075429 0 -0.076529 -0.146645 0 3.926591 0 +C C38 1 0.62462805 0.58610160 0.28036332 1 0.007038 0 0.006729 -0.019796 0 3.955372 0 +C C39 1 0.49992571 0.62677739 0.37305841 1 0.044148 0 -0.004876 -0.09563 0 3.914909 0 +C C40 1 0.37528307 0.71947944 0.41370919 1 0.03335 0 0.007128 -0.01936 0 3.956058 0 +C C41 1 0.37166758 0.76836886 0.36282126 1 -0.073901 0 -0.076915 -0.14747 0 3.92659 0 +C C42 1 0.50002318 0.72855326 0.27127141 1 0.088967 0 0.004785 0.092062 0 4.001289 0 +C C43 1 0.38608058 0.23518777 0.52173253 1 1.56335 0 0.229253 0.560957 0 4.133518 0 +C C44 1 0.71734556 0.23272615 0.21290643 1 1.567187 0 0.227443 0.562315 0 4.13209 0 +C C45 1 0.28280134 0.78703591 0.76715989 1 1.567778 0 0.227204 0.562131 0 4.1325 0 +C C46 1 0.61383789 0.47819220 0.76472547 1 1.563233 0 0.22937 0.561118 0 4.132775 0 +C C47 1 0.76436038 0.48798399 0.22712718 1 1.598843 0 0.252418 0.614628 0 4.104365 0 +C C48 1 0.23557143 0.77274235 0.51181737 1 1.57688 0 0.252061 0.615154 0 4.105144 0 +O O49 1 0.28055209 0.39046589 0.41306550 1 -1.24312 0 -0.222648 -0.576718 0 2.388212 0 +O O50 1 0.24469621 0.51939007 0.60613448 1 -1.266744 0 -0.232413 -0.607309 0 2.422409 0 +O O51 1 0.26743233 0.58589837 0.48185143 1 -1.272851 0 -0.237123 -0.619337 0 2.391176 0 +O O52 1 0.75530845 0.39378359 0.48051341 1 -1.26527 0 -0.232535 -0.607206 0 2.421743 0 +O O53 1 0.73261902 0.51807793 0.41402733 1 -1.273033 0 -0.237224 -0.619398 0 2.391705 0 +O O54 1 0.71942448 0.58683616 0.60944355 1 -1.243097 0 -0.222885 -0.576597 0 2.388062 0 +O O55 1 0.20371408 0.31389914 0.56140895 1 -1.114088 0 -0.324651 -0.440633 0 2.346438 0 +O O56 1 0.50352248 0.20361723 0.56901771 1 -1.071227 0 -0.250778 -0.396627 0 2.038578 0 +O O57 1 0.92879573 0.30578879 0.25069464 1 -1.126012 0 -0.331208 -0.454574 0 2.332311 0 +O O58 1 0.61394342 0.20062264 0.13239904 1 -1.07546 0 -0.25653 -0.405231 0 2.049373 0 +O O59 1 0.07142620 0.74924612 0.69408347 1 -1.126053 0 -0.331216 -0.4546 0 2.331913 0 +O O60 1 0.38617272 0.86755229 0.79927485 1 -1.075804 0 -0.256416 -0.405082 0 2.048986 0 +O O61 1 0.79627012 0.43849253 0.68604164 1 -1.113174 0 -0.324777 -0.440457 0 2.346503 0 +O O62 1 0.49645594 0.43093369 0.79634043 1 -1.071582 0 -0.250875 -0.396776 0 2.038185 0 +O O63 1 0.58483212 0.41184972 0.18912551 1 -1.135239 0 -0.294284 -0.422724 0 2.312338 0 +O O64 1 0.05451990 0.48466390 0.21653594 1 -1.141541 0 -0.274708 -0.503196 0 2.292574 0 +O O65 1 0.41508991 0.81079862 0.58794851 1 -1.138237 0 -0.294515 -0.423324 0 2.312585 0 +O O66 1 0.94541085 0.78333812 0.51512439 1 -1.141748 0 -0.274605 -0.503502 0 2.292778 0 diff --git a/qmof_database/relaxed_structures/qmof-129e0cb.cif b/qmof_database/relaxed_structures/qmof-129e0cb.cif new file mode 100644 index 0000000000000000000000000000000000000000..1bfbcf9fe4a4da427608af4614adea10a283a45b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-129e0cb.cif @@ -0,0 +1,129 @@ +# generated using pymatgen +data_ZnH4C11(NF)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 13.20775653 +_cell_length_b 13.18195574 +_cell_length_c 14.74647653 +_cell_angle_alpha 100.64756185 +_cell_angle_beta 118.54341522 +_cell_angle_gamma 104.88752964 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH4C11(NF)4 +_chemical_formula_sum 'Zn4 H16 C44 N16 F16' +_cell_volume 2031.62407647 +_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 +C C0 1 0.57095659 0.80356968 0.10203069 1 1.050935 0 0.208299 0.353011 0 4.055343 0 +C C1 1 0.52446345 0.14308759 0.14990005 1 0.06623 0 -0.050657 -0.188472 0 4.170992 0 +C C2 1 0.99389780 0.37443059 0.85012221 1 0.062549 0 -0.04848 -0.186334 0 4.168811 0 +C C3 1 0.97512765 0.78564404 0.32280909 1 0.020049 0 -0.036569 -0.040717 0 4.084286 0 +C C4 1 0.46240176 0.65302766 0.67703560 1 0.024142 0 -0.037102 -0.042313 0 4.086619 0 +C C5 1 0.10636887 0.88625453 0.52891108 1 -0.039266 0 -0.0238 -0.067458 0 3.934063 0 +C C6 1 0.35708984 0.57871587 0.47088117 1 -0.049235 0 -0.024311 -0.071174 0 3.934736 0 +C C7 1 0.70287646 0.46940873 0.89818908 1 1.072349 0 0.209075 0.351028 0 4.058616 0 +C C8 1 0.07937520 0.87941274 0.42306401 1 0.034172 0 -0.000116 0.094848 0 4.051614 0 +C C9 1 0.45590903 0.65719047 0.57665495 1 0.029186 0 -2.6e-05 0.098204 0 4.049317 0 +C C10 1 0.15260706 0.97743525 0.42191330 1 0.029285 0 -0.095799 -0.254243 0 3.95299 0 +C C11 1 0.55518143 0.73109016 0.57772824 1 0.035486 0 -0.096402 -0.257271 0 3.954193 0 +C C12 1 0.23653976 0.07436547 0.51697313 1 0.446329 0 0.104639 0.250514 0 4.031976 0 +C C13 1 0.55731745 0.71968420 0.48266840 1 0.452651 0 0.105105 0.25213 0 4.032695 0 +C C14 1 0.25546035 0.08620939 0.62162652 1 0.076953 0 -0.014334 -0.026247 0 4.045126 0 +C C15 1 0.46468047 0.63422203 0.37810425 1 0.080611 0 -0.014008 -0.025374 0 4.045022 0 +C C16 1 0.18973624 0.98435404 0.62210190 1 -0.045705 0 -0.016497 -0.02903 0 3.944491 0 +C C17 1 0.36220564 0.56863670 0.37764648 1 -0.04151 0 -0.015718 -0.027421 0 3.94193 0 +C C18 1 0.16714704 0.93269794 0.69765554 1 0.516277 0 0.025207 0.115956 0 3.865538 0 +C C19 1 0.23505208 0.47110711 0.30224868 1 0.508647 0 0.025195 0.113792 0 3.86957 0 +C C20 1 0.37932392 0.52989381 0.17603716 1 0.444016 0 0.016565 -0.015722 0 3.960713 0 +C C21 1 0.35384574 0.20263885 0.82409233 1 0.488019 0 0.017706 -0.014658 0 3.959016 0 +C C22 1 0.06911354 0.82242638 0.59095093 1 0.533258 0 0.025295 0.11713 0 3.881903 0 +C C23 1 0.47726755 0.60220189 0.28529326 1 0.014249 0 -0.03992 -0.132925 0 4.084155 0 +C C24 1 0.23139013 0.47987398 0.40905281 1 0.543049 0 0.024138 0.117276 0 3.882973 0 +C C25 1 0.84034627 0.35776386 0.90616985 1 0.468402 0 0.069033 0.121194 0 4.096506 0 +C C26 1 0.45175138 0.93341434 0.09426092 1 0.487892 0 0.069246 0.123249 0 4.096104 0 +C C27 1 0.88145133 0.37905445 0.84049476 1 0.55527 0 0.072536 0.128315 0 4.121387 0 +C C28 1 0.53866152 0.04008788 0.15958510 1 0.551766 0 0.072558 0.127819 0 4.120792 0 +C C29 1 0.31676848 0.19147554 0.71465028 1 0.056147 0 -0.041865 -0.134047 0 4.082994 0 +C C30 1 0.06235169 0.43398293 0.81365644 1 1.054854 0 0.204169 0.343379 0 4.091034 0 +C C31 1 0.62016849 0.24788681 0.18592840 1 1.047568 0 0.203969 0.342154 0 4.093394 0 +C C32 1 0.90990680 0.67787764 0.31410146 1 0.4239 0 0.012067 -0.03862 0 3.98542 0 +C C33 1 0.36376192 0.59637875 0.68599788 1 0.4318 0 0.013739 -0.037467 0 3.987677 0 +C C34 1 0.07214982 0.32310574 0.90857451 1 0.475377 0 0.019343 -0.015353 0 3.977178 0 +C C35 1 0.41505405 0.16332431 0.09188516 1 0.487061 0 0.018537 -0.017458 0 3.978696 0 +C C36 1 0.90367379 0.78613768 0.21540857 1 0.420861 0 0.013952 -0.037688 0 3.981894 0 +C C37 1 0.57001979 0.68866029 0.78432754 1 0.421198 0 0.01374 -0.036058 0 3.981849 0 +C C38 1 0.58469509 0.60579247 0.28533237 1 1.055406 0 0.20894 0.342765 0 4.06415 0 +C C39 1 0.32089134 0.29919743 0.71463906 1 1.047458 0 0.209724 0.344244 0 4.063258 0 +C C40 1 0.36524948 0.72075452 0.00555468 1 0.556661 0 0.014433 -0.018688 0 3.963743 0 +C C41 1 0.71607878 0.35948935 0.99459562 1 0.46198 0 0.014185 -0.018574 0 3.960761 0 +C C42 1 0.46476239 0.82777431 0.07629134 1 -0.000564 0 -0.051594 -0.190636 0 4.167371 0 +C C43 1 0.75267104 0.38871447 0.92399212 1 0.09213 0 -0.050533 -0.187243 0 4.163829 0 +F F44 1 0.69244813 0.87425968 0.16322781 1 -0.626606 0 -0.079989 -0.130233 0 1.391302 0 +F F45 1 0.23361157 0.36824309 0.25348449 1 -0.622722 0 -0.152893 -0.193248 0 1.261415 0 +F F46 1 0.11344680 0.98081541 0.74633328 1 -0.62878 0 -0.153256 -0.193981 0 1.258958 0 +F F47 1 0.94545957 0.79602798 0.56211533 1 -0.613094 0 -0.144602 -0.181215 0 1.299797 0 +F F48 1 0.23343967 0.38477520 0.43802499 1 -0.609769 0 -0.143868 -0.180427 0 1.301668 0 +F F49 1 0.90343439 0.31037557 0.97947112 1 -0.629342 0 -0.104255 -0.134324 0 1.340266 0 +F F50 1 0.33137585 0.92363271 0.02148069 1 -0.625148 0 -0.104491 -0.135099 0 1.34028 0 +F F51 1 0.71252013 0.53007181 0.83698469 1 -0.634636 0 -0.081112 -0.130173 0 1.391201 0 +F F52 1 0.81790585 0.42038654 0.76260218 1 -0.617158 0 -0.104289 -0.123175 0 1.367164 0 +F F53 1 0.65761360 0.05401741 0.23695866 1 -0.610824 0 -0.103192 -0.121604 0 1.368803 0 +F F54 1 0.03441969 0.50077199 0.75486680 1 -0.633166 0 -0.090749 -0.140527 0 1.337281 0 +F F55 1 0.74532138 0.27834229 0.24412364 1 -0.643165 0 -0.090714 -0.140518 0 1.338568 0 +F F56 1 0.70534398 0.65765281 0.36969383 1 -0.62934 0 -0.0759 -0.123655 0 1.42784 0 +F F57 1 0.28870428 0.33575246 0.63016743 1 -0.625045 0 -0.076152 -0.123212 0 1.426507 0 +F F58 1 0.30161549 0.16385904 0.50554942 1 -0.624616 0 -0.100759 -0.138668 0 1.347376 0 +F F59 1 0.65837553 0.79554839 0.49397946 1 -0.625742 0 -0.101231 -0.139197 0 1.348172 0 +H H60 1 0.05783913 0.26833481 0.95169039 1 0.120648 0 0.123909 0.119349 0 0.99004 0 +H H61 1 0.15982845 0.48535909 0.23600752 1 0.082449 0 0.100558 0.06135 0 0.966871 0 +H H62 1 0.24698540 0.92312013 0.76397822 1 0.081366 0 0.100351 0.060081 0 0.966161 0 +H H63 1 0.08713194 0.74569582 0.59450900 1 0.061588 0 0.09701 0.053541 0 0.97071 0 +H H64 1 0.15151647 0.49480997 0.40562413 1 0.044651 0 0.097069 0.053317 0 0.970029 0 +H H65 1 0.27838175 0.50046714 0.13721605 1 0.150854 0 0.118983 0.10798 0 1.004987 0 +H H66 1 0.36316211 0.14039407 0.86314036 1 0.101347 0 0.119149 0.107848 0 1.005125 0 +H H67 1 0.31750226 0.10607083 0.04917177 1 0.131356 0 0.124732 0.120015 0 0.990995 0 +H H68 1 0.92940991 0.64088210 0.37740574 1 0.091607 0 0.121377 0.109947 0 0.997725 0 +H H69 1 0.26379535 0.55266155 0.62282278 1 0.091129 0 0.120812 0.109174 0 0.998149 0 +H H70 1 0.91646450 0.85397628 0.18466365 1 0.122447 0 0.123294 0.113421 0 0.987128 0 +H H71 1 0.66828848 0.73208118 0.81490208 1 0.108805 0 0.122808 0.112425 0 0.986849 0 +H H72 1 0.26481545 0.69883518 0.96383740 1 0.076973 0 0.121098 0.115076 0 0.991151 0 +H H73 1 0.73556207 0.30035199 0.03619940 1 0.097629 0 0.121111 0.114789 0 0.99109 0 +H H74 1 0.14306270 0.98140217 0.34513271 1 0.08231 0 0.11271 0.137843 0 0.979477 0 +H H75 1 0.63583065 0.79791483 0.65450683 1 0.092125 0 0.112807 0.138293 0 0.979627 0 +N N76 1 0.53921684 0.69452639 0.05232387 1 -0.765865 0 -0.285685 -0.297267 0 3.562298 0 +N N77 1 0.57472346 0.32298710 0.15343879 1 -0.83071 0 -0.276472 -0.289729 0 3.510284 0 +N N78 1 0.16985560 0.42114263 0.84643549 1 -0.799038 0 -0.275901 -0.28884 0 3.511099 0 +N N79 1 0.80866881 0.61940483 0.21047565 1 -0.799393 0 -0.273854 -0.185515 0 3.556051 0 +N N80 1 0.40887112 0.59841449 0.78966388 1 -0.796647 0 -0.274987 -0.184442 0 3.557319 0 +N N81 1 0.17564618 0.35080381 0.90583777 1 -0.784667 0 -0.271705 -0.159746 0 3.539603 0 +N N82 1 0.44541516 0.26972311 0.09460856 1 -0.771908 0 -0.270816 -0.155445 0 3.536552 0 +N N83 1 0.64336264 0.48712108 0.94774539 1 -0.809073 0 -0.28586 -0.29761 0 3.560996 0 +N N84 1 0.80410542 0.68712807 0.14877826 1 -0.817513 0 -0.274054 -0.188576 0 3.54476 0 +N N85 1 0.53785998 0.65541913 0.85114100 1 -0.80486 0 -0.273746 -0.189689 0 3.545644 0 +N N86 1 0.55456088 0.54177900 0.18717103 1 -0.800252 0 -0.288445 -0.299132 0 3.586589 0 +N N87 1 0.35529201 0.36725186 0.81288306 1 -0.795828 0 -0.287328 -0.29911 0 3.584896 0 +N N88 1 0.41067478 0.64304824 0.99152119 1 -0.812843 0 -0.278335 -0.175706 0 3.603953 0 +N N89 1 0.65240750 0.41896111 0.00853529 1 -0.781494 0 -0.277855 -0.174535 0 3.598822 0 +N N90 1 0.42619165 0.49450205 0.11919073 1 -0.807648 0 -0.291156 -0.18645 0 3.652059 0 +N N91 1 0.37576053 0.30657074 0.88098907 1 -0.823023 0 -0.292359 -0.188593 0 3.650619 0 +Zn Zn92 1 0.63893864 0.63883588 0.99994012 1 1.204313 0 0.748755 0.663757 0 2.361937 0 +Zn Zn93 1 0.34518004 0.34498015 0.00009262 1 1.196303 0 0.760913 0.627378 0 2.484162 0 +Zn Zn94 1 0.32742075 0.50783128 0.85226983 1 1.206961 0 0.752591 0.669005 0 2.380454 0 +Zn Zn95 1 0.65588028 0.47499395 0.14768495 1 1.20716 0 0.752314 0.669229 0 2.376445 0 diff --git a/qmof_database/relaxed_structures/qmof-1722ad7.cif b/qmof_database/relaxed_structures/qmof-1722ad7.cif new file mode 100644 index 0000000000000000000000000000000000000000..9c6475478576a05cc91feb6312fe6ecb4c732257 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1722ad7.cif @@ -0,0 +1,54 @@ +# generated using pymatgen +data_CdH3C2Br2N3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.39786366 +_cell_length_b 7.55900580 +_cell_length_c 8.03910277 +_cell_angle_alpha 117.98749674 +_cell_angle_beta 117.39935166 +_cell_angle_gamma 90.04039078 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH3C2Br2N3 +_chemical_formula_sum 'Cd2 H6 C4 Br4 N6' +_cell_volume 338.71714153 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.50000174 0.00000173 0.50000081 1 0 0.544132 0.669142 0 2.538797 0 +Cd Cd1 1 0.00000088 0.00000027 0.49999921 1 0 0.544371 0.669339 0 2.533593 0 +H H2 1 0.67581448 0.42542230 0.35070203 1 0 0.297031 0.286127 0 0.972176 0 +H H3 1 0.32418165 0.57457956 0.64929494 1 0 0.297049 0.28618 0 0.972064 0 +H H4 1 0.83882165 0.30191968 0.10401458 1 0 0.124972 0.118039 0 1.020547 0 +H H5 1 0.26614680 0.30220321 0.10424779 1 0 0.124675 0.117726 0 1.019872 0 +H H6 1 0.16117451 0.69808219 0.89598614 1 0 0.124961 0.118008 0 1.020557 0 +H H7 1 0.73385195 0.69779710 0.89575082 1 0 0.124675 0.117721 0 1.019879 0 +C C8 1 0.67128448 0.27347650 0.04714463 1 0 0.163053 0.165382 0 3.866745 0 +C C9 1 0.37661305 0.27365478 0.04715941 1 0 0.163321 0.165612 0 3.867531 0 +C C10 1 0.32871688 0.72652225 0.95285438 1 0 0.163122 0.165507 0 3.866922 0 +C C11 1 0.62338418 0.72634552 0.95283982 1 0 0.163306 0.165616 0 3.867532 0 +Br Br12 1 0.17366308 0.67459181 0.34734449 1 0 -0.28003 -0.470039 0 1.388988 0 +Br Br13 1 0.17402037 0.17303389 0.34756226 1 0 -0.279939 -0.469944 0 1.389732 0 +Br Br14 1 0.82598036 0.82696797 0.65244036 1 0 -0.279948 -0.469955 0 1.389719 0 +Br Br15 1 0.82634980 0.32539914 0.65265711 1 0 -0.280026 -0.469996 0 1.389011 0 +N N16 1 0.51275653 0.16963091 0.83947722 1 0 -0.248019 -0.187327 0 3.447064 0 +N N17 1 0.32720113 0.16972605 0.83949496 1 0 -0.248479 -0.188173 0 3.446865 0 +N N18 1 0.48724027 0.83036784 0.16052113 1 0 -0.248052 -0.187392 0 3.447159 0 +N N19 1 0.67279610 0.83027426 0.16050302 1 0 -0.248444 -0.188146 0 3.446899 0 +N N20 1 0.59085749 0.34043321 0.18084054 1 0 -0.36083 -0.206641 0 3.637397 0 +N N21 1 0.40913670 0.65956710 0.81915741 1 0 -0.360901 -0.206784 0 3.637544 0 diff --git a/qmof_database/relaxed_structures/qmof-1814167.cif b/qmof_database/relaxed_structures/qmof-1814167.cif new file mode 100644 index 0000000000000000000000000000000000000000..37e091210ab69efc87c42be7fc29adece60d0725 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1814167.cif @@ -0,0 +1,168 @@ +# generated using pymatgen +data_PrH22C27N3O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.72808138 +_cell_length_b 10.16254984 +_cell_length_c 16.32500000 +_cell_angle_alpha 82.02407400 +_cell_angle_beta 85.96896831 +_cell_angle_gamma 69.54288457 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural PrH22C27N3O7 +_chemical_formula_sum 'Pr2 H44 C54 N6 O14' +_cell_volume 1189.30999134 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Pr Pr0 1 0.22590872 0.05303426 0.46114047 1 0 2.305628 0 1.622776 0 0 2.146748 0 2.078719 0 0 2.234196 0 1.948629 0 2.258685 0 1.485696 2.115059 0 2.114471 0 +Pr Pr1 1 0.77409075 0.94696607 0.53885866 1 0 2.305609 0 1.622774 0 0 2.14672 0 2.078707 0 0 2.234165 0 1.948627 0 2.25867 0 1.485669 2.115032 0 2.114457 0 +H H2 1 0.38720410 0.27921739 0.15625767 1 0 0.062946 0 0.945985 0 0 0.072514 0 1.011465 0 0 0.074535 0 1.009899 0 0.053572 0 0.110005 0.071106 0 1.01255 0 +H H3 1 0.61279585 0.72078188 0.84374337 1 0 0.062941 0 0.945995 0 0 0.072524 0 1.01145 0 0 0.074545 0 1.009884 0 0.053574 0 0.110013 0.071117 0 1.012534 0 +H H4 1 0.53835962 0.25108285 0.01722530 1 0 0.10317 0 0.99429 0 0 0.111341 0 1.05969 0 0 0.114266 0 1.05886 0 0.087749 0 0.105754 0.109142 0 1.060664 0 +H H5 1 0.46163890 0.74891959 0.98277490 1 0 0.103153 0 0.994327 0 0 0.111324 0 1.059738 0 0 0.114248 0 1.058907 0 0.087754 0 0.105732 0.109125 0 1.060712 0 +H H6 1 0.76648084 0.80306810 0.09565733 1 0 0.106038 0 0.969737 0 0 0.110242 0 1.042728 0 0 0.113798 0 1.040866 0 0.105139 0 0.104137 0.107303 0 1.045042 0 +H H7 1 0.23351686 0.19693329 0.90434238 1 0 0.106059 0 0.96975 0 0 0.110259 0 1.042748 0 0 0.113814 0 1.040888 0 0.105117 0 0.104144 0.107321 0 1.045061 0 +H H8 1 0.60793479 0.85051418 0.23288224 1 0 0.07648 0 0.93052 0 0 0.087705 0 0.989634 0 0 0.090218 0 0.987509 0 0.083609 0 0.116312 0.08588 0 0.991137 0 +H H9 1 0.39206597 0.14948615 0.76711746 1 0 0.076465 0 0.930541 0 0 0.087691 0 0.989651 0 0 0.090204 0 0.987527 0 0.083588 0 0.116303 0.085863 0 0.991163 0 +H H10 1 0.66492765 0.22205099 0.91000872 1 0 0.103399 0 1.009331 0 0 0.103579 0 1.089106 0 0 0.108297 0 1.085666 0 0.156808 0 0.100215 0.10015 0 1.091799 0 +H H11 1 0.33507441 0.77794934 0.08999093 1 0 0.103378 0 1.009307 0 0 0.103554 0 1.089094 0 0 0.108272 0 1.085655 0 0.156808 0 0.100205 0.100125 0 1.091787 0 +H H12 1 0.09353300 0.93631245 0.77276813 1 0 0.112149 0 0.940766 0 0 0.12387 0 0.998645 0 0 0.126996 0 0.997293 0 0.088966 0 0.111618 0.121567 0 0.99975 0 +H H13 1 0.90646612 0.06368576 0.22723119 1 0 0.112072 0 0.940873 0 0 0.123812 0 0.998733 0 0 0.126939 0 0.997378 0 0.088981 0 0.111588 0.121509 0 0.999837 0 +H H14 1 0.49991768 0.48544138 0.78809569 1 0 0.069307 0 0.952765 0 0 0.078368 0 1.016028 0 0 0.080193 0 1.015668 0 0.07445 0 0.109583 0.077055 0 1.01637 0 +H H15 1 0.50008356 0.51455789 0.21190531 1 0 0.069328 0 0.952814 0 0 0.078412 0 1.016033 0 0 0.080234 0 1.015684 0 0.074424 0 0.109594 0.077099 0 1.016374 0 +H H16 1 0.27261979 0.72902288 0.77100174 1 0 0.105866 0 0.954997 0 0 0.118333 0 1.011197 0 0 0.121323 0 1.010208 0 0.069471 0 0.109285 0.116193 0 1.011941 0 +H H17 1 0.72737968 0.27097744 0.22899861 1 0 0.105858 0 0.954979 0 0 0.118326 0 1.011176 0 0 0.121315 0 1.010187 0 0.069457 0 0.109278 0.116185 0 1.01192 0 +H H18 1 0.02711732 0.62862720 0.00529099 1 0 0.097769 0 0.998524 0 0 0.10231 0 1.071944 0 0 0.106221 0 1.06949 0 0.094551 0 0.102301 0.099606 0 1.07362 0 +H H19 1 0.97288085 0.37137312 0.99470880 1 0 0.097764 0 0.998527 0 0 0.102288 0 1.071965 0 0 0.106198 0 1.069514 0 0.094582 0 0.102294 0.099595 0 1.073631 0 +H H20 1 0.25837300 0.38470179 0.01076012 1 0 0.064928 0 0.959234 0 0 0.072285 0 1.027173 0 0 0.07472 0 1.025331 0 0.042382 0 0.107519 0.070433 0 1.028751 0 +H H21 1 0.74162777 0.61529854 0.98924081 1 0 0.064953 0 0.959191 0 0 0.072308 0 1.027138 0 0 0.074742 0 1.025297 0 0.042388 0 0.107528 0.070455 0 1.028716 0 +H H22 1 0.87910042 0.33047816 0.88179573 1 0 0.088952 0 0.977248 0 0 0.098801 0 1.043264 0 0 0.101612 0 1.042223 0 0.07377 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0.10840706 0.55590770 1 0 -0.836969 0 2.05614 0 0 -0.780606 0 2.316535 0 0 -0.814783 0 2.303322 0 -1.229745 0 -0.442477 -0.764022 0 2.325109 0 +O O111 1 0.55900719 0.89159432 0.44409034 1 0 -0.836905 0 2.056171 0 0 -0.780539 0 2.316563 0 0 -0.814715 0 2.303356 0 -1.229675 0 -0.442452 -0.763965 0 2.32516 0 +O O112 1 0.21056685 0.29008899 0.49790787 1 0 -0.657449 0 1.957997 0 0 -0.603435 0 2.195652 0 0 -0.631316 0 2.186672 0 -1.176924 0 -0.357648 -0.58722 0 2.200967 0 +O O113 1 0.78942812 0.70991557 0.50208982 1 0 -0.657443 0 1.958082 0 0 -0.603346 0 2.195641 0 0 -0.631225 0 2.186664 0 -1.177366 0 -0.35759 -0.587129 0 2.200956 0 +O O114 1 0.05194939 0.77917152 0.60356378 1 0 -0.715028 0 1.991791 0 0 -0.665242 0 2.24356 0 0 -0.695162 0 2.230934 0 -1.175873 0 -0.394601 -0.648168 0 2.250281 0 +O O115 1 0.94805008 0.22082881 0.39643535 1 0 -0.715043 0 1.991804 0 0 -0.665241 0 2.243567 0 0 -0.695159 0 2.230937 0 -1.175874 0 -0.394589 -0.648166 0 2.250287 0 +O O116 1 0.30784632 0.83517923 0.56882834 1 0 -0.760124 0 2.015146 0 0 -0.700406 0 2.256482 0 0 -0.730681 0 2.244473 0 -1.225234 0 -0.372009 -0.683385 0 2.264213 0 +O O117 1 0.69215493 0.16482004 0.43117144 1 0 -0.760111 0 2.015128 0 0 -0.700405 0 2.256478 0 0 -0.730678 0 2.24447 0 -1.225239 0 -0.372004 -0.683384 0 2.26421 0 +O O118 1 0.38472847 0.16669194 0.34996118 1 0 -0.895911 0 1.864623 0 0 -0.843392 0 2.057574 0 0 -0.866962 0 2.02204 0 -1.278697 0 -0.646698 -0.8302 0 2.080259 0 +O O119 1 0.61527230 0.83330839 0.65003852 1 0 -0.895939 0 1.864586 0 0 -0.843417 0 2.057534 0 0 -0.866986 0 2.021998 0 -1.278667 0 -0.646704 -0.830226 0 2.080218 0 diff --git a/qmof_database/relaxed_structures/qmof-1b4a4af.cif b/qmof_database/relaxed_structures/qmof-1b4a4af.cif new file mode 100644 index 0000000000000000000000000000000000000000..37c2cfe1184c2907acf86702960f3d036c0c1a24 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1b4a4af.cif @@ -0,0 +1,197 @@ +# generated using pymatgen +data_AlH13C18N2O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.75502215 +_cell_length_b 23.65360149 +_cell_length_c 27.78425237 +_cell_angle_alpha 94.53176901 +_cell_angle_beta 90.00118835 +_cell_angle_gamma 89.99911170 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlH13C18N2O7 +_chemical_formula_sum 'Al4 H52 C72 N8 O28' +_cell_volume 4425.50562127 +_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 0.75312394 0.24810280 0.74801855 1 2.503468 0 0.40034 1.642566 0 2.567947 0 +Al Al1 1 0.25798974 0.75111314 0.25114234 1 2.499138 0 0.399184 1.642561 0 2.572199 0 +Al Al2 1 0.25313157 0.25189260 0.75198572 1 2.503534 0 0.400476 1.642483 0 2.567779 0 +Al Al3 1 0.75799695 0.74888083 0.24886403 1 2.49869 0 0.39906 1.642164 0 2.572735 0 +H H4 1 0.29700832 0.60776779 0.44570154 1 0.103701 0 0.105991 0.104829 0 1.017283 0 +H H5 1 0.71825638 0.39444052 0.55610562 1 0.090854 0 0.106962 0.105517 0 1.01594 0 +H H6 1 0.79696331 0.89225288 0.05432088 1 0.104602 0 0.105982 0.104747 0 1.017834 0 +H H7 1 0.21822585 0.10556280 0.94389125 1 0.088992 0 0.106975 0.105564 0 1.015914 0 +H H8 1 0.67634497 0.57118397 0.06347784 1 0.117627 0 0.106178 0.115775 0 1.055485 0 +H H9 1 0.30066963 0.43422439 0.93936358 1 0.134256 0 0.107988 0.118966 0 1.041557 0 +H H10 1 0.17634544 0.92880706 0.43651117 1 0.117702 0 0.106139 0.115586 0 1.055885 0 +H H11 1 0.80064848 0.06578484 0.56062358 1 0.134612 0 0.107988 0.1189 0 1.041506 0 +H H12 1 0.70008388 0.64242239 0.13237206 1 0.138898 0 0.10992 0.115169 0 1.051453 0 +H H13 1 0.29946044 0.36599854 0.86808495 1 0.150633 0 0.108119 0.111 0 1.071106 0 +H H14 1 0.20013413 0.85757552 0.36761489 1 0.139443 0 0.109959 0.115305 0 1.051391 0 +H H15 1 0.79946537 0.13400636 0.63191015 1 0.150617 0 0.107971 0.110773 0 1.071117 0 +H H16 1 0.41286747 0.54350417 0.16399038 1 0.056983 0 0.101713 0.103736 0 0.977244 0 +H H17 1 0.30591036 0.59703334 0.20593919 1 0.046998 0 0.100678 0.099631 0 1.002736 0 +H H18 1 0.56381846 0.60005634 0.19003526 1 0.042641 0 0.110001 0.113449 0 0.997236 0 +H H19 1 0.55394772 0.30946440 0.92756540 1 0.027667 0 0.098031 0.098702 0 0.981028 0 +H H20 1 0.70259611 0.27315141 0.88083783 1 0.045157 0 0.099562 0.100862 0 1.010633 0 +H H21 1 0.44623789 0.28629127 0.87010068 1 0.077399 0 0.108893 0.116855 0 1.012732 0 +H H22 1 0.91286061 0.95649414 0.33598857 1 0.057161 0 0.101769 0.103764 0 0.977338 0 +H H23 1 0.80591613 0.90295246 0.29405442 1 0.04687 0 0.100686 0.099598 0 1.002755 0 +H H24 1 0.06383050 0.89994010 0.30995645 1 0.041638 0 0.110036 0.113602 0 0.997128 0 +H H25 1 0.05394344 0.19053142 0.57242925 1 0.027473 0 0.098038 0.098665 0 0.980769 0 +H H26 1 0.20258644 0.22684657 0.61916006 1 0.045403 0 0.099427 0.100668 0 1.010429 0 +H H27 1 0.94621175 0.21370589 0.62989549 1 0.077335 0 0.108833 0.116874 0 1.012795 0 +H H28 1 0.42116979 0.63851277 0.02185247 1 0.067412 0 0.099617 0.10132 0 0.978797 0 +H H29 1 0.27443798 0.58979163 0.98360691 1 0.059628 0 0.093502 0.089717 0 1.016584 0 +H H30 1 0.53097090 0.57505702 0.99385107 1 0.072377 0 0.106236 0.112634 0 1.004037 0 +H H31 1 0.56157939 0.48445413 0.87025889 1 0.040062 0 0.099045 0.101513 0 0.982244 0 +H H32 1 0.69729093 0.52924770 0.91425533 1 0.063664 0 0.093798 0.08938 0 1.005923 0 +H H33 1 0.44016749 0.51432631 0.92377912 1 0.040805 0 0.105083 0.109857 0 1.006596 0 +H H34 1 0.92120814 0.86149799 0.47814240 1 0.067727 0 0.099555 0.10123 0 0.978988 0 +H H35 1 0.77447466 0.91021086 0.51639091 1 0.059879 0 0.093499 0.089689 0 1.016508 0 +H H36 1 0.03099145 0.92495561 0.50614846 1 0.072516 0 0.106199 0.112614 0 1.004144 0 +H H37 1 0.06158485 0.01554612 0.62973831 1 0.040216 0 0.099039 0.101443 0 0.982181 0 +H H38 1 0.19729208 0.97075473 0.58573815 1 0.063738 0 0.093779 0.089361 0 1.005915 0 +H H39 1 0.94014599 0.98566972 0.57622095 1 0.040791 0 0.10502 0.109777 0 1.006654 0 +H H40 1 0.29984608 0.67158273 0.37777314 1 0.103931 0 0.112728 0.120072 0 0.98567 0 +H H41 1 0.71363180 0.33150947 0.62464225 1 0.104969 0 0.111551 0.117741 0 0.987202 0 +H H42 1 0.79982354 0.82843025 0.12223955 1 0.104059 0 0.112807 0.120102 0 0.985873 0 +H H43 1 0.21360841 0.16848558 0.87534739 1 0.104674 0 0.111646 0.117772 0 0.987112 0 +H H44 1 0.71028428 0.55150052 0.40412772 1 0.098194 0 0.10639 0.104898 0 1.017123 0 +H H45 1 0.30191012 0.45222922 0.59882960 1 0.103499 0 0.106793 0.105815 0 1.01665 0 +H H46 1 0.21020013 0.94849895 0.09586289 1 0.097827 0 0.106287 0.104823 0 1.016933 0 +H H47 1 0.80188763 0.04777413 0.90118970 1 0.102943 0 0.106756 0.105662 0 1.01695 0 +H H48 1 0.70951881 0.61869771 0.33866120 1 0.108272 0 0.111046 0.117299 0 0.989504 0 +H H49 1 0.30103830 0.38599170 0.66505451 1 0.09943 0 0.112124 0.119392 0 0.986485 0 +H H50 1 0.20942009 0.88128905 0.16132905 1 0.107871 0 0.110959 0.11714 0 0.989235 0 +H H51 1 0.80105701 0.11399873 0.83495325 1 0.099005 0 0.112181 0.119589 0 0.986393 0 +H H52 1 0.51615431 0.31959035 0.77526677 1 0.622871 0 0.347837 0.427427 0 0.863121 0 +H H53 1 0.50104843 0.67919357 0.22961583 1 0.595389 0 0.33808 0.407983 0 0.904678 0 +H H54 1 0.01613088 0.18040109 0.72473348 1 0.622708 0 0.347896 0.427461 0 0.86311 0 +H H55 1 0.00104357 0.82080601 0.27037485 1 0.595524 0 0.33818 0.40814 0 0.904489 0 +C C56 1 0.50328904 0.18215480 0.81053852 1 1.567172 0 0.263052 0.626106 0 4.126291 0 +C C57 1 0.50734943 0.81371980 0.18625867 1 1.571433 0 0.265192 0.634697 0 4.110842 0 +C C58 1 0.00328046 0.31784358 0.68945841 1 1.567983 0 0.263308 0.626657 0 4.125903 0 +C C59 1 0.00737466 0.68628195 0.31374649 1 1.570907 0 0.265216 0.634852 0 4.110568 0 +C C60 1 0.49624720 0.18370588 0.67914857 1 1.569187 0 0.269427 0.656806 0 4.07551 0 +C C61 1 0.51282331 0.82088434 0.31760153 1 1.567815 0 0.269564 0.658526 0 4.075274 0 +C C62 1 0.99626578 0.31628972 0.82085145 1 1.569331 0 0.269448 0.656855 0 4.075007 0 +C C63 1 0.01278897 0.67910674 0.18240727 1 1.5679 0 0.269594 0.658316 0 4.075498 0 +C C64 1 0.82099607 0.58487858 0.07688610 1 -0.039983 0 -0.089554 -0.127788 0 3.961034 0 +C C65 1 0.16098951 0.42081622 0.92278356 1 -0.046564 0 -0.089629 -0.129672 0 3.962587 0 +C C66 1 0.32100205 0.91512143 0.42310648 1 -0.04014 0 -0.089492 -0.127581 0 3.961137 0 +C C67 1 0.66096608 0.07919184 0.57721159 1 -0.045641 0 -0.089589 -0.12969 0 3.962845 0 +C C68 1 0.83405222 0.62311938 0.11704298 1 -0.035132 0 -0.088542 -0.090177 0 4.019444 0 +C C69 1 0.16000892 0.38056550 0.88387684 1 0.000875 0 -0.088161 -0.086365 0 4.015498 0 +C C70 1 0.33407757 0.87687476 0.38295076 1 -0.035891 0 -0.088651 -0.090456 0 4.019512 0 +C C71 1 0.65999849 0.11943412 0.61611831 1 0.000258 0 -0.08796 -0.085951 0 4.015522 0 +C C72 1 0.01614278 0.63776671 0.13896913 1 -0.028588 0 -0.023021 -0.147068 0 3.972914 0 +C C73 1 0.98333092 0.35816944 0.86379532 1 -0.067085 0 -0.024655 -0.149892 0 3.974527 0 +C C74 1 0.51617711 0.86223319 0.36103030 1 -0.034672 0 -0.022885 -0.146779 0 3.973559 0 +C C75 1 0.48332870 0.14182751 0.63620500 1 -0.06715 0 -0.02471 -0.150147 0 3.97484 0 +C C76 1 0.19110270 0.61423267 0.11771723 1 0.555067 0 0.089003 0.148656 0 4.014867 0 +C C77 1 0.80167378 0.37867421 0.88375423 1 0.516651 0 0.088484 0.149377 0 4.017652 0 +C C78 1 0.69111093 0.88577682 0.38228014 1 0.561972 0 0.088843 0.148109 0 4.015264 0 +C C79 1 0.30167541 0.12132120 0.61624342 1 0.516241 0 0.088461 0.149558 0 4.017964 0 +C C80 1 0.17968506 0.58024870 0.07387099 1 0.500176 0 0.083124 0.102985 0 3.997216 0 +C C81 1 0.80235802 0.42410929 0.91965307 1 0.546741 0 0.081042 0.100266 0 3.997983 0 +C C82 1 0.67968334 0.91976143 0.42612813 1 0.499944 0 0.083307 0.103008 0 3.996961 0 +C C83 1 0.30233388 0.07589043 0.58034096 1 0.547165 0 0.080994 0.100101 0 3.998609 0 +C C84 1 0.99412761 0.56312200 0.05401015 1 0.143774 0 -0.004002 0.054688 0 4.127622 0 +C C85 1 0.98167235 0.44462341 0.94065524 1 0.1022 0 -0.002567 0.058297 0 4.128888 0 +C C86 1 0.49412252 0.93688212 0.44598507 1 0.143725 0 -0.004163 0.054284 0 4.1282 0 +C C87 1 0.48163717 0.05538339 0.55934182 1 0.101737 0 -0.002672 0.058333 0 4.129189 0 +C C88 1 0.98590490 0.52360430 0.01309329 1 -0.02013 0 -0.03453 -0.079399 0 4.102271 0 +C C89 1 0.98050333 0.48757647 0.97906965 1 -0.347456 0 -0.035568 -0.080106 0 4.099045 0 +C C90 1 0.48589081 0.97640170 0.48689900 1 -0.02077 0 -0.03457 -0.079541 0 4.102055 0 +C C91 1 0.48049383 0.01243553 0.52092415 1 -0.346735 0 -0.035447 -0.079956 0 4.098648 0 +C C92 1 0.17108952 0.64551281 0.38437277 1 -0.024434 0 -0.078978 -0.089358 0 3.966857 0 +C C93 1 0.84233063 0.35766475 0.61815052 1 -0.002289 0 -0.078622 -0.08511 0 3.95968 0 +C C94 1 0.67110204 0.85449186 0.11563534 1 -0.023591 0 -0.078988 -0.089389 0 3.967224 0 +C C95 1 0.34231511 0.14233109 0.88184912 1 -0.001955 0 -0.078619 -0.085072 0 3.95959 0 +C C96 1 0.16976859 0.60989630 0.42182419 1 -0.029933 0 -0.080553 -0.106047 0 3.96298 0 +C C97 1 0.84442876 0.39283468 0.58039067 1 0.006227 0 -0.080394 -0.107108 0 3.959754 0 +C C98 1 0.66976568 0.89010555 0.07818536 1 -0.030619 0 -0.080556 -0.105716 0 3.96355 0 +C C99 1 0.34440498 0.10716632 0.91961007 1 0.007774 0 -0.080451 -0.107199 0 3.959848 0 +C C100 1 0.00377628 0.57552065 0.42896451 1 -0.02526 0 -0.00425 0.01649 0 3.992434 0 +C C101 1 0.00973154 0.42757150 0.57355716 1 -0.040538 0 -0.003055 0.019104 0 3.987 0 +C C102 1 0.50377389 0.92447774 0.07104063 1 -0.025033 0 -0.004285 0.016299 0 3.992344 0 +C C103 1 0.50969507 0.07242732 0.92645388 1 -0.041078 0 -0.003261 0.018851 0 3.986635 0 +C C104 1 0.83771148 0.57846844 0.39863024 1 -0.036191 0 -0.08151 -0.107907 0 3.966273 0 +C C105 1 0.17478639 0.42513578 0.60426433 1 -0.054499 0 -0.081386 -0.10894 0 3.964625 0 +C C106 1 0.33767957 0.92152790 0.10136459 1 -0.036133 0 -0.081238 -0.107692 0 3.965794 0 +C C107 1 0.67476348 0.07485968 0.89575039 1 -0.053851 0 -0.081054 -0.108408 0 3.963852 0 +C C108 1 0.83769859 0.61534725 0.36209446 1 -0.04437 0 -0.078686 -0.087453 0 3.967873 0 +C C109 1 0.17404873 0.38872038 0.64114827 1 0.011984 0 -0.078315 -0.086158 0 3.966093 0 +C C110 1 0.33767914 0.88464454 0.13790146 1 -0.043983 0 -0.078781 -0.087454 0 3.967469 0 +C C111 1 0.67405185 0.11127350 0.85885851 1 0.013172 0 -0.078443 -0.086538 0 3.96555 0 +C C112 1 0.00507391 0.64853494 0.35437943 1 -0.028159 0 -0.0082 -0.030616 0 3.963025 0 +C C113 1 0.00692392 0.35541797 0.64874289 1 -0.095833 0 -0.010023 -0.034788 0 3.965401 0 +C C114 1 0.50508172 0.85146574 0.14562319 1 -0.029389 0 -0.008239 -0.030643 0 3.9629 0 +C C115 1 0.50692165 0.14458010 0.85125550 1 -0.095715 0 -0.010102 -0.034754 0 3.96508 0 +C C116 1 0.00842169 0.46678296 0.53502365 1 0.939871 0 0.242334 0.249958 0 3.973177 0 +C C117 1 0.00488331 0.53639447 0.46756007 1 0.920827 0 0.241827 0.250494 0 3.971248 0 +C C118 1 0.50842165 0.03322467 0.96498666 1 0.939591 0 0.24214 0.249994 0 3.973741 0 +C C119 1 0.50485781 0.96360746 0.03244688 1 0.920716 0 0.241838 0.25037 0 3.971877 0 +C C120 1 0.41475873 0.58876913 0.17676853 1 0.401477 0 -0.133 -0.173607 0 3.890587 0 +C C121 1 0.58000388 0.30297903 0.88839379 1 0.401594 0 -0.137718 -0.17301 0 3.872333 0 +C C122 1 0.91476801 0.91122894 0.32322595 1 0.402627 0 -0.133155 -0.173934 0 3.890671 0 +C C123 1 0.07998777 0.19701491 0.61160460 1 0.401303 0 -0.137496 -0.172743 0 3.871872 0 +C C124 1 0.39572128 0.59353767 0.01009698 1 0.336944 0 -0.137376 -0.175279 0 3.902069 0 +C C125 1 0.57977308 0.49706910 0.90901029 1 0.394548 0 -0.137012 -0.176396 0 3.911573 0 +C C126 1 0.89575082 0.90646973 0.48990138 1 0.336375 0 -0.137242 -0.175597 0 3.902031 0 +C C127 1 0.07975965 0.00293267 0.59098593 1 0.394435 0 -0.13693 -0.176213 0 3.911362 0 +N N128 1 0.85423762 0.49862740 0.46888232 1 -0.511106 0 -0.1531 -0.145923 0 3.208475 0 +N N129 1 0.15838757 0.50475457 0.53388710 1 -0.526957 0 -0.155122 -0.147972 0 3.211945 0 +N N130 1 0.35422069 0.00138011 0.03112166 1 -0.511504 0 -0.153114 -0.145919 0 3.208166 0 +N N131 1 0.65836151 0.99525923 0.96613110 1 -0.527121 0 -0.155052 -0.148083 0 3.21284 0 +N N132 1 0.85601055 0.46330703 0.50315259 1 -0.55061 0 -0.154141 -0.147114 0 3.211477 0 +N N133 1 0.15655395 0.54013532 0.49964315 1 -0.560232 0 -0.154995 -0.148863 0 3.210164 0 +N N134 1 0.35599558 0.03670525 0.99685181 1 -0.549968 0 -0.154058 -0.147051 0 3.211045 0 +N N135 1 0.65652297 0.95987731 0.00037246 1 -0.55998 0 -0.154909 -0.148632 0 3.211206 0 +O O136 1 0.33594166 0.20129047 0.69904356 1 -1.263898 0 -0.230441 -0.592405 0 2.414601 0 +O O137 1 0.67652935 0.80359962 0.29925678 1 -1.260756 0 -0.231286 -0.592121 0 2.393034 0 +O O138 1 0.83592544 0.29870755 0.80095208 1 -1.263704 0 -0.23042 -0.59264 0 2.414233 0 +O O139 1 0.17650600 0.69636703 0.20076546 1 -1.261275 0 -0.231278 -0.592037 0 2.392988 0 +O O140 1 0.66969895 0.19367823 0.79199352 1 -1.250319 0 -0.23756 -0.596056 0 2.352406 0 +O O141 1 0.33999797 0.80164006 0.20393274 1 -1.257375 0 -0.236558 -0.591593 0 2.350785 0 +O O142 1 0.16964518 0.30631330 0.70800601 1 -1.251074 0 -0.237757 -0.596239 0 2.352606 0 +O O143 1 0.84004591 0.69834208 0.29605958 1 -1.256872 0 -0.236499 -0.591503 0 2.350987 0 +O O144 1 0.66938529 0.19836286 0.69404464 1 -1.255414 0 -0.236159 -0.592176 0 2.338336 0 +O O145 1 0.34219446 0.80519572 0.30179692 1 -1.256765 0 -0.235366 -0.592988 0 2.348037 0 +O O146 1 0.16937262 0.30163841 0.80595958 1 -1.255728 0 -0.23612 -0.591953 0 2.338428 0 +O O147 1 0.84215882 0.69480705 0.19819902 1 -1.256651 0 -0.235428 -0.592968 0 2.34852 0 +O O148 1 0.83377911 0.30067875 0.70217581 1 -1.252656 0 -0.237083 -0.594695 0 2.359939 0 +O O149 1 0.17670692 0.70227418 0.29984935 1 -1.246619 0 -0.237241 -0.593332 0 2.347243 0 +O O150 1 0.33379489 0.19931745 0.79782741 1 -1.25254 0 -0.23691 -0.594302 0 2.360347 0 +O O151 1 0.67666003 0.79773355 0.20016456 1 -1.246628 0 -0.237168 -0.593144 0 2.347595 0 +O O152 1 0.50549857 0.28493757 0.75419184 1 -1.426702 0 -0.450673 -0.9828 0 2.153919 0 +O O153 1 0.50668555 0.71541834 0.24850211 1 -1.403298 0 -0.450948 -0.979178 0 2.174001 0 +O O154 1 0.00550319 0.21505542 0.74581087 1 -1.426504 0 -0.450813 -0.982968 0 2.154024 0 +O O155 1 0.00667807 0.78457386 0.25150485 1 -1.403392 0 -0.451032 -0.979352 0 2.173988 0 +O O156 1 0.37578663 0.62332346 0.13743578 1 -1.068793 0 -0.199692 -0.172371 0 2.576899 0 +O O157 1 0.62135753 0.35685273 0.86915777 1 -1.074264 0 -0.201566 -0.182038 0 2.575937 0 +O O158 1 0.87579959 0.87668524 0.36256645 1 -1.069039 0 -0.199583 -0.172048 0 2.576766 0 +O O159 1 0.12137256 0.14314224 0.63084009 1 -1.074094 0 -0.201626 -0.182176 0 2.576324 0 +O O160 1 0.35124879 0.56184725 0.05105405 1 -1.063695 0 -0.20515 -0.179621 0 2.553665 0 +O O161 1 0.62620908 0.44844729 0.93513719 1 -1.074368 0 -0.204285 -0.177917 0 2.556001 0 +O O162 1 0.85123173 0.93816334 0.44894914 1 -1.063889 0 -0.205208 -0.178608 0 2.553021 0 +O O163 1 0.12619233 0.05155159 0.56485744 1 -1.074611 0 -0.204102 -0.177715 0 2.555961 0 diff --git a/qmof_database/relaxed_structures/qmof-1d78da0.cif b/qmof_database/relaxed_structures/qmof-1d78da0.cif new file mode 100644 index 0000000000000000000000000000000000000000..ba8181814c82977664e1f88fb00cc3352e7d610a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1d78da0.cif @@ -0,0 +1,85 @@ +# generated using pymatgen +data_CoH6C8(N2Cl)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.05682189 +_cell_length_b 7.87752732 +_cell_length_c 13.15733646 +_cell_angle_alpha 74.82100810 +_cell_angle_beta 57.83564423 +_cell_angle_gamma 69.33885890 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH6C8(N2Cl)2 +_chemical_formula_sum 'Co2 H12 C16 N8 Cl4' +_cell_volume 740.28436812 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Co Co0 1 0.15418626 0.95834196 0.22436377 1 0.789056 -2.759367 2.317512 -2.455 0.747499 -2.785895 2.807184 -2.523 0.842126 -2.84282 2.721384 -2.629 0.529274 0.673473 -2.733457 2.872224 -2.428 +Co Co1 1 0.84582228 0.04164905 0.77563471 1 0.789138 -2.759412 2.317123 -2.455 0.747544 -2.785946 2.806785 -2.523 0.842159 -2.84286 2.720993 -2.629 0.529283 0.673497 -2.733505 2.871852 -2.428 +H H2 1 0.23728843 0.93748786 0.43081038 1 0.101266 -2e-05 0.921573 0.0 0.111631 -0.000222 0.979851 0.0 0.114924 -0.000111 0.975865 0.0 0.138946 0.10896 -0.000339 0.982977 0.0 +H H3 1 0.76270864 0.06250402 0.56917911 1 0.101236 -2.2e-05 0.921664 0.0 0.111578 -0.000221 0.979956 0.0 0.114867 -0.00011 0.975976 0.0 0.138969 0.108907 -0.000338 0.983083 0.0 +H H4 1 0.97953411 0.41418349 0.70788712 1 0.134848 -0.000177 0.927225 0.0 0.145278 -0.000324 0.984208 0.0 0.148485 -0.000204 0.982683 0.0 0.113415 0.142889 -0.000458 0.985515 0.0 +H H5 1 0.02039880 0.58584455 0.29213310 1 0.134821 -0.00018 0.927451 0.0 0.145329 -0.000324 0.984327 0.0 0.148534 -0.000204 0.982808 0.0 0.11343 0.142942 -0.000458 0.985626 0.0 +H H6 1 0.12231637 0.01815667 0.99029485 1 0.084558 0.000127 0.936285 0.0 0.094602 -0.000136 0.99867 0.0 0.096277 -8.1e-05 0.995684 0.0 0.137853 0.093135 -0.000186 1.001168 0.0 +H H7 1 0.87768405 0.98181864 0.00970833 1 0.084646 0.000127 0.936069 0.0 0.094641 -0.000136 0.998511 0.0 0.096344 -8.2e-05 0.995487 0.0 0.137858 0.093151 -0.000187 1.001026 0.0 +H H8 1 0.46557568 0.57502842 0.19081782 1 0.13347 -5.3e-05 0.930324 0.0 0.144325 -0.000237 0.985641 0.0 0.147186 -0.000147 0.984476 0.0 0.114524 0.142258 -0.000337 0.986665 0.0 +H H9 1 0.53446912 0.42498277 0.80917691 1 0.133569 -5.2e-05 0.930216 0.0 0.144385 -0.000237 0.985564 0.0 0.147248 -0.000147 0.9844 0.0 0.114492 0.142318 -0.000337 0.986594 0.0 +H H10 1 0.26784084 0.78417347 0.84383101 1 0.307661 -0.000958 0.918584 0.0 0.292323 -0.001074 0.977493 -0.001 0.301016 -0.000766 0.970093 0.0 0.292158 0.285873 -0.001377 0.983131 -0.001 +H H11 1 0.73220959 0.21582190 0.15614832 1 0.30757 -0.000958 0.918791 0.0 0.292268 -0.001074 0.977672 -0.001 0.300964 -0.000765 0.970262 0.0 0.292089 0.285815 -0.001377 0.983313 -0.001 +H H12 1 0.13436058 0.73072225 0.62210527 1 0.305923 -3e-05 0.914771 0.0 0.288526 -0.000206 0.978661 0.0 0.296771 -9.5e-05 0.971905 0.0 0.294845 0.282425 -0.00033 0.983846 0.0 +H H13 1 0.86562235 0.26929284 0.37789340 1 0.305928 -3e-05 0.914723 0.0 0.288545 -0.000206 0.978584 0.0 0.296795 -9.4e-05 0.97183 0.0 0.2948 0.282438 -0.00033 0.983767 0.0 +C C14 1 0.17926173 0.82770279 0.44650332 1 0.264864 0.009447 3.662746 0.005 0.204755 -0.001432 3.942673 -0.002 0.224914 -0.00137 3.952218 -0.002 0.164011 0.190652 -0.001038 3.936483 -0.002 +C C15 1 0.82074004 0.17228226 0.55348682 1 0.265005 0.009496 3.662856 0.005 0.204924 -0.001434 3.942792 -0.002 0.225086 -0.001374 3.952334 -0.002 0.164013 0.190821 -0.001039 3.936602 -0.002 +C C16 1 0.06932424 0.64260283 0.42386686 1 0.147298 0.000275 3.804156 0.0 0.147996 -0.001531 4.054262 -0.002 0.151581 -0.00098 4.080503 -0.001 0.086097 0.145279 -0.002128 4.036667 -0.003 +C C17 1 0.93067148 0.35737054 0.57614050 1 0.147483 0.000334 3.803957 0.0 0.148149 -0.00153 4.054115 -0.002 0.151737 -0.000977 4.080365 -0.001 0.086305 0.145427 -0.002126 4.036516 -0.003 +C C18 1 0.05969676 0.59219313 0.53951691 1 0.165299 -0.0015 3.784392 -0.002 0.15814 -0.001246 4.027067 -0.002 0.162771 -0.000843 4.048462 -0.001 0.095361 0.154659 -0.001649 4.013287 -0.002 +C C19 1 0.94026093 0.40781824 0.46049798 1 0.165229 -0.001534 3.7841 -0.002 0.158038 -0.001246 4.026884 -0.002 0.162648 -0.000842 4.048312 -0.001 0.095333 0.154576 -0.001649 4.013075 -0.002 +C C20 1 0.98983841 0.44967428 0.61905289 1 -0.205712 -0.002453 3.703646 -0.003 -0.235482 -0.001931 3.959122 -0.002 -0.238907 -0.001288 3.976678 -0.002 -0.090495 -0.233165 -0.002725 3.947756 -0.003 +C C21 1 0.01015479 0.55031257 0.38094390 1 -0.205553 -0.002405 3.703639 -0.003 -0.235421 -0.001931 3.959087 -0.002 -0.238842 -0.001288 3.976647 -0.002 -0.090468 -0.23311 -0.002724 3.947717 -0.003 +C C22 1 0.21289083 0.88685055 0.99591269 1 0.262984 0.003262 3.680855 0.002 0.201683 -0.003813 3.962031 -0.005 0.221749 -0.003066 3.972758 -0.004 0.161078 0.187789 -0.004417 3.954771 -0.005 +C C23 1 0.78711042 0.11314205 0.00409429 1 0.262895 0.003259 3.680808 0.002 0.20168 -0.003809 3.961995 -0.005 0.221735 -0.003063 3.972706 -0.004 0.161036 0.18781 -0.004414 3.954729 -0.005 +C C24 1 0.40403725 0.61574230 0.94586736 1 0.171397 -0.002347 3.781353 -0.003 0.164259 -0.001863 4.023796 -0.002 0.169644 -0.001204 4.04388 -0.001 0.095329 0.160163 -0.00251 4.011071 -0.003 +C C25 1 0.59596527 0.38427509 0.05413782 1 0.171281 -0.002356 3.781362 -0.003 0.164216 -0.001862 4.02382 -0.002 0.169602 -0.001203 4.043906 -0.001 0.095292 0.160116 -0.002509 4.011098 -0.003 +C C26 1 0.38448297 0.65888419 0.05222130 1 0.160274 0.000247 3.801588 0.0 0.15907 -0.001792 4.0541 -0.002 0.164016 -0.001197 4.078087 -0.002 0.090413 0.155232 -0.002387 4.038285 -0.003 +C C27 1 0.61552769 0.34112457 0.94777742 1 0.160503 0.000255 3.801353 0.0 0.15924 -0.001792 4.053939 -0.002 0.164185 -0.001195 4.077928 -0.002 0.090414 0.155404 -0.002387 4.038122 -0.003 +C C28 1 0.48094917 0.54319046 0.10947862 1 -0.205428 -0.002451 3.699019 -0.003 -0.234308 -0.001745 3.952729 -0.002 -0.238348 -0.001048 3.970068 -0.001 -0.088367 -0.231428 -0.002626 3.941425 -0.003 +C C29 1 0.51905762 0.45682148 0.89052720 1 -0.205665 -0.002465 3.698862 -0.003 -0.23448 -0.001744 3.952578 -0.002 -0.238523 -0.001047 3.969917 -0.001 -0.088332 -0.231601 -0.002625 3.941274 -0.003 +N N30 1 0.26120849 0.82896012 0.08122764 1 -0.418532 -0.039988 3.314074 -0.059 -0.37751 -0.030411 3.633704 -0.035 -0.411151 -0.023666 3.645665 -0.026 -0.367954 -0.353027 -0.036176 3.62601 -0.043 +N N31 1 0.73880430 0.17104553 0.91877450 1 -0.418573 -0.039984 3.314063 -0.059 -0.377548 -0.030409 3.633689 -0.035 -0.41119 -0.023665 3.645659 -0.026 -0.367848 -0.353054 -0.036175 3.625968 -0.043 +N N32 1 0.29190693 0.76422923 0.91483224 1 -0.325947 -0.004069 3.407367 -0.006 -0.261838 -0.004898 3.628522 -0.007 -0.278614 -0.003565 3.637991 -0.006 -0.373663 -0.25072 -0.006252 3.622827 -0.009 +N N33 1 0.70811185 0.23578278 0.08516323 1 -0.325905 -0.004068 3.407468 -0.006 -0.26191 -0.004899 3.628688 -0.007 -0.278688 -0.003565 3.638168 -0.006 -0.373623 -0.250789 -0.006253 3.622986 -0.009 +N N34 1 0.14449044 0.79130025 0.36901971 1 -0.430147 -0.041128 3.307272 -0.063 -0.388883 -0.031369 3.626142 -0.039 -0.422173 -0.024853 3.639003 -0.03 -0.372316 -0.364781 -0.036958 3.617861 -0.046 +N N35 1 0.85548009 0.20870009 0.63098658 1 -0.430183 -0.04114 3.30724 -0.063 -0.388932 -0.031366 3.626155 -0.039 -0.422225 -0.024851 3.639025 -0.03 -0.372513 -0.364829 -0.036956 3.617878 -0.046 +N N36 1 0.13223676 0.71263047 0.54831608 1 -0.335894 -0.000496 3.414248 -0.001 -0.274087 -0.001703 3.641015 -0.003 -0.291111 -0.001152 3.651713 -0.002 -0.378837 -0.262899 -0.002261 3.634501 -0.003 +N N37 1 0.86775899 0.28736871 0.45168066 1 -0.336022 -0.000501 3.414405 -0.001 -0.274176 -0.001703 3.641084 -0.003 -0.291198 -0.001152 3.651786 -0.002 -0.378733 -0.262986 -0.002261 3.634566 -0.003 +Cl Cl38 1 0.29208034 0.15337917 0.20421124 1 -0.533712 -0.098729 0.953306 -0.143 -0.534465 -0.076624 1.217023 -0.099 -0.579051 -0.05371 1.194551 -0.068 -0.328477 -0.496924 -0.097975 1.232177 -0.125 +Cl Cl39 1 0.70792774 0.84658739 0.79579786 1 -0.533758 -0.09871 0.953126 -0.143 -0.534498 -0.076607 1.216843 -0.099 -0.579077 -0.053697 1.194374 -0.068 -0.328498 -0.496948 -0.097958 1.231991 -0.125 +Cl Cl40 1 0.86078290 0.09542403 0.26955653 1 -0.573583 -0.059623 0.922177 -0.085 -0.553551 -0.051538 1.154421 -0.062 -0.582144 -0.03783 1.124599 -0.045 -0.313257 -0.529886 -0.064405 1.175892 -0.077 +Cl Cl41 1 0.13923251 0.90458352 0.73042998 1 -0.573589 -0.059623 0.922144 -0.085 -0.553534 -0.051536 1.15439 -0.062 -0.582121 -0.037829 1.124572 -0.045 -0.313239 -0.529862 -0.064404 1.17586 -0.077 diff --git a/qmof_database/relaxed_structures/qmof-1deaa9a.cif b/qmof_database/relaxed_structures/qmof-1deaa9a.cif new file mode 100644 index 0000000000000000000000000000000000000000..ed53da95a86b34270860f06b532343a11284c482 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1deaa9a.cif @@ -0,0 +1,137 @@ +# generated using pymatgen +data_CuH14C22NO9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.86468102 +_cell_length_b 10.18665150 +_cell_length_c 13.18579750 +_cell_angle_alpha 73.11302757 +_cell_angle_beta 80.07805635 +_cell_angle_gamma 86.37280349 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH14C22NO9 +_chemical_formula_sum 'Cu2 H28 C44 N2 O18' +_cell_volume 995.60939440 +_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 0.26598372 0.84693564 0.06159889 1 0.883022 -0.669076 1.682585 -0.489 0.869619 -0.765452 2.065893 -0.61 0.982049 -0.8347 1.97034 -0.7 0.732749 0.809816 -0.719059 2.118538 -0.555 +Cu Cu1 1 0.73401605 0.15306416 0.93840289 1 0.882958 -0.669081 1.682641 -0.489 0.869589 -0.765454 2.065911 -0.61 0.982 -0.834701 1.970384 -0.7 0.732709 0.809779 -0.719063 2.118563 -0.555 +H H2 1 0.62258436 0.96596486 0.27856312 1 0.405575 4.7e-05 0.894317 0.0 0.373105 2.7e-05 0.973246 0.0 0.387502 3e-05 0.95515 0.0 0.297798 0.363198 1e-05 0.983166 0.0 +H H3 1 0.37741670 0.03403494 0.72143776 1 0.405621 4.7e-05 0.894283 0.0 0.373186 2.7e-05 0.973147 0.0 0.387583 2.9e-05 0.955038 0.0 0.297854 0.363276 1e-05 0.983077 0.0 +H H4 1 0.01037119 0.29854249 0.64988663 1 0.411674 1.2e-05 0.87817 0.0 0.381261 1.3e-05 0.955227 0.0 0.394262 8e-06 0.936726 0.0 0.308161 0.372164 1.6e-05 0.965787 0.0 +H H5 1 0.98961720 0.70144796 0.35011394 1 0.411719 1.1e-05 0.878091 0.0 0.38122 1.3e-05 0.955283 0.0 0.394218 8e-06 0.936787 0.0 0.308151 0.372126 1.6e-05 0.965832 0.0 +H H6 1 0.51693406 0.49348027 0.79828019 1 0.124401 3.4e-05 0.952103 0.0 0.129798 7e-06 1.020377 0.0 0.133049 1e-06 1.018927 0.0 0.112851 0.127521 1.3e-05 1.021268 0.0 +H H7 1 0.48306428 0.50652465 0.20172057 1 0.124399 3.4e-05 0.952093 0.0 0.129793 7e-06 1.020393 0.0 0.133054 1e-06 1.018913 0.0 0.112845 0.127522 1.3e-05 1.021266 0.0 +H H8 1 0.57715791 0.85158812 0.14640729 1 0.101469 -0.000721 0.971351 -0.002 0.109218 -0.000656 1.035522 -0.002 0.111955 -0.000421 1.033332 -0.001 0.121166 0.106998 -0.000864 1.037572 -0.002 +H H9 1 0.42284820 0.14841373 0.85358728 1 0.101513 -0.000718 0.97131 -0.002 0.109283 -0.000656 1.035444 -0.002 0.112021 -0.000421 1.033254 -0.001 0.121194 0.107063 -0.000864 1.037496 -0.002 +H H10 1 0.83196523 0.56105846 0.48679185 1 0.109715 -3e-06 0.978738 0.0 0.114547 -1e-06 1.050067 0.0 0.118599 -1e-06 1.046514 0.0 0.108205 0.111614 -2e-06 1.052604 0.0 +H H11 1 0.16803084 0.43893409 0.51320667 1 0.109738 -3e-06 0.978664 0.0 0.114587 -1e-06 1.049979 0.0 0.118639 -2e-06 1.046427 0.0 0.108194 0.111659 -2e-06 1.052512 0.0 +H H12 1 0.40819786 0.83738819 0.53554818 1 0.128568 3.2e-05 0.94487 0.0 0.136607 2e-05 1.006945 0.0 0.140853 1.7e-05 1.003762 0.0 0.114932 0.13355 2.2e-05 1.009269 0.0 +H H13 1 0.59180829 0.16261368 0.46444942 1 0.128602 2.9e-05 0.944914 0.0 0.136693 2e-05 1.006927 0.0 0.140939 1.7e-05 1.003744 0.0 0.115016 0.133634 2.2e-05 1.00925 0.0 +H H14 1 0.85596365 0.72272243 0.15033442 1 0.130258 -0.000424 0.945373 -0.001 0.137689 -0.000386 1.007229 -0.001 0.141415 -0.000263 1.005599 0.0 0.111952 0.134952 -0.000489 1.008648 -0.001 +H H15 1 0.14404241 0.27728147 0.84965969 1 0.130214 -0.000425 0.945418 -0.001 0.137655 -0.000386 1.00727 -0.001 0.141382 -0.000263 1.005641 0.0 0.111923 0.134925 -0.000489 1.008685 -0.001 +H H16 1 0.06395927 0.58289395 0.06685404 1 0.097969 0.000181 0.964535 0.0 0.113387 9.7e-05 1.02917 0.0 0.114749 0.000114 1.02842 0.0 0.098525 0.112216 7.1e-05 1.030075 0.0 +H H17 1 0.93604561 0.41710688 0.93314393 1 0.097973 0.000183 0.964568 0.0 0.113403 9.7e-05 1.029211 0.0 0.114768 0.000114 1.028453 0.0 0.098527 0.11223 7.1e-05 1.030118 0.0 +H H18 1 0.93282117 0.43797049 0.11959560 1 0.085641 0.000475 0.945516 0.0 0.103624 0.000204 1.007436 0.0 0.104411 0.000227 1.008016 0.0 0.095614 0.103009 0.000173 1.007123 0.0 +H H19 1 0.06717861 0.56202825 0.88040262 1 0.085598 0.000476 0.945555 0.0 0.103595 0.000204 1.007476 0.0 0.104381 0.000228 1.008058 0.0 0.095624 0.102982 0.000173 1.007164 0.0 +H H20 1 0.44373371 0.68289938 0.92096307 1 0.083003 -0.000948 0.959738 -0.002 0.088093 -0.000826 1.028916 -0.001 0.090379 -0.000602 1.027015 -0.001 0.11584 0.086233 -0.001003 1.03046 -0.001 +H H21 1 0.55625969 0.31709624 0.07903578 1 0.082941 -0.000949 0.95984 -0.002 0.088049 -0.000826 1.028962 -0.001 0.090342 -0.000602 1.027052 -0.001 0.11581 0.086163 -0.001003 1.030581 -0.001 +H H22 1 0.71626196 0.54623746 0.91523975 1 0.112198 -0.000455 0.965485 -0.001 0.121508 -0.000401 1.027483 0.0 0.124341 -0.000283 1.02713 0.0 0.106934 0.119433 -0.000497 1.0279 -0.001 +H H23 1 0.28373401 0.45376026 0.08476366 1 0.112185 -0.000456 0.965469 -0.001 0.121532 -0.000401 1.027417 0.0 0.124366 -0.000283 1.027064 0.0 0.106935 0.11946 -0.000497 1.027837 -0.001 +H H24 1 0.13795777 0.68945316 0.58312545 1 0.120851 -0.000105 0.938706 0.0 0.131873 -2.6e-05 0.996 0.0 0.134848 -1e-05 0.994625 0.0 0.110622 0.129796 -4.1e-05 0.997005 0.0 +H H25 1 0.86204047 0.31055483 0.41687386 1 0.120841 -0.000106 0.93865 0.0 0.131885 -2.6e-05 0.99593 0.0 0.134851 -1e-05 0.994569 0.0 0.110601 0.129805 -4.1e-05 0.996934 0.0 +H H26 1 0.73892328 0.97236980 0.66113534 1 0.117093 -0.00049 0.940832 0.0 0.126521 -0.00045 1.000875 0.0 0.130835 -0.0003 0.997633 0.0 0.108402 0.123449 -0.000576 1.003181 0.0 +H H27 1 0.26107649 0.02763104 0.33886923 1 0.117067 -0.000493 0.940848 0.0 0.12649 -0.00045 1.000895 0.0 0.130803 -0.000301 0.997657 0.0 0.1084 0.123422 -0.000576 1.003197 0.0 +H H28 1 0.87092396 0.82376320 0.54570029 1 0.088148 0.000187 0.973424 0.0 0.099498 1.5e-05 1.031243 0.0 0.101025 1.9e-05 1.032148 0.0 0.099128 0.098392 1e-05 1.030675 0.0 +H H29 1 0.12907062 0.17623863 0.45430385 1 0.088121 0.00019 0.973446 0.0 0.099473 1.5e-05 1.031269 0.0 0.101001 1.9e-05 1.032172 0.0 0.099121 0.098373 1e-05 1.030695 0.0 +C C30 1 0.86131972 0.01717061 0.82480132 1 0.605099 0.017531 3.870557 0.016 0.56348 0.005579 4.171565 0.007 0.601592 0.005513 4.173178 0.006 0.196946 0.537293 0.005191 4.171998 0.007 +C C31 1 0.13868386 0.98283231 0.17520162 1 0.605066 0.017527 3.87059 0.016 0.563438 0.005578 4.171617 0.007 0.601549 0.005513 4.173234 0.006 0.196922 0.537256 0.005191 4.172043 0.007 +C C32 1 0.09938914 0.86053403 0.77488090 1 -0.140395 -0.006104 3.679286 -0.007 -0.137116 -0.00444 3.922629 -0.005 -0.141986 -0.002614 3.938383 -0.004 -0.006763 -0.133782 -0.005941 3.911834 -0.007 +C C33 1 0.90061438 0.13947094 0.22512082 1 -0.140261 -0.006107 3.679046 -0.007 -0.137016 -0.004442 3.922385 -0.005 -0.141889 -0.002611 3.938139 -0.004 -0.006666 -0.133671 -0.005942 3.911599 -0.007 +C C34 1 0.20240573 0.87503808 0.85743409 1 0.685674 0.007753 3.864577 0.008 0.62857 0.001957 4.184005 0.004 0.669514 0.002727 4.171879 0.003 0.222569 0.600718 0.001049 4.192326 0.003 +C C35 1 0.79759267 0.12496479 0.14256789 1 0.6858 0.007751 3.864575 0.008 0.628763 0.001958 4.183876 0.004 0.66971 0.002727 4.171741 0.003 0.222643 0.60089 0.001049 4.19222 0.003 +C C36 1 0.68562356 0.51446336 0.64659579 1 -0.052251 -3.1e-05 3.779598 0.0 -0.02664 -3.1e-05 4.012928 0.0 -0.036113 -5.2e-05 4.03657 0.0 -0.013576 -0.020666 -1.1e-05 3.997093 0.0 +C C37 1 0.31437111 0.48553329 0.35340346 1 -0.052242 -2.6e-05 3.779784 0.0 -0.026547 -3.2e-05 4.013036 0.0 -0.036019 -5.1e-05 4.036677 0.0 -0.013489 -0.020574 -1.2e-05 3.997208 0.0 +C C38 1 0.54508264 0.55128807 0.71386654 1 -0.141363 -0.000101 3.662972 0.0 -0.180608 5.5e-05 3.916719 0.0 -0.17969 8.7e-05 3.933423 0.0 -0.078165 -0.180726 5.7e-05 3.905241 0.0 +C C39 1 0.45491581 0.44871273 0.28613363 1 -0.141334 -0.000101 3.663059 0.0 -0.180621 5.6e-05 3.916814 0.0 -0.179703 8.6e-05 3.933529 0.0 -0.078163 -0.180734 5.7e-05 3.905334 0.0 +C C40 1 0.44181805 0.66405017 0.67237510 1 0.276131 -5.1e-05 3.780414 0.0 0.269169 -6.7e-05 4.045257 0.0 0.277451 -6.3e-05 4.060176 0.0 0.091403 0.26306 -8.2e-05 4.035214 0.0 +C C41 1 0.55818418 0.33595374 0.32762471 1 0.276122 -5.3e-05 3.780536 0.0 0.269161 -6.6e-05 4.04541 0.0 0.277442 -6.3e-05 4.060332 0.0 0.091393 0.263047 -8.2e-05 4.035364 0.0 +C C42 1 0.61263842 0.78090393 0.09808247 1 0.115467 0.008715 3.696336 0.005 0.084207 0.00141 3.957434 0.0 0.092576 0.003029 3.978204 0.002 0.040723 0.078294 0.000121 3.945952 -0.001 +C C43 1 0.38736256 0.21909685 0.90191288 1 0.1154 0.008697 3.696246 0.005 0.084112 0.00141 3.957416 0.0 0.092482 0.00303 3.978183 0.002 0.040705 0.078186 0.000121 3.945956 -0.001 +C C44 1 0.94214450 0.93000949 0.75674879 1 -0.044113 -0.003343 3.748407 -0.002 -0.027541 -0.002171 3.978574 -0.001 -0.031511 -0.001739 3.996766 -0.001 -0.009196 -0.024827 -0.002614 3.966093 -0.001 +C C45 1 0.05785780 0.06999237 0.24325225 1 -0.044141 -0.003341 3.748263 -0.002 -0.027585 -0.002169 3.978473 -0.001 -0.031551 -0.001742 3.99666 -0.001 -0.009239 -0.024877 -0.002614 3.966 -0.001 +C C46 1 0.80753381 0.61649427 0.03707445 1 0.180532 0.011294 3.67691 0.007 0.194115 0.004013 3.913121 0.002 0.202499 0.004557 3.931198 0.003 0.022879 0.188636 0.00355 3.900505 0.002 +C C47 1 0.19246850 0.38350656 0.96292530 1 0.180563 0.011287 3.677036 0.007 0.194157 0.004016 3.913241 0.002 0.202546 0.004557 3.93131 0.003 0.022892 0.188675 0.003549 3.900639 0.002 +C C48 1 0.16640271 0.77310211 0.71265886 1 0.23868 -0.003543 3.780747 -0.004 0.220094 -0.001494 4.049751 -0.002 0.22844 -0.001124 4.066586 -0.001 0.08429 0.21417 -0.001935 4.038508 -0.002 +C C49 1 0.83360196 0.22690696 0.28734028 1 0.238571 -0.00354 3.780588 -0.004 0.220015 -0.001493 4.049576 -0.002 0.228363 -0.001126 4.066407 -0.001 0.084218 0.21409 -0.001935 4.038331 -0.002 +C C50 1 0.72164463 0.58959586 0.53835517 1 -0.087093 -7.6e-05 3.707772 0.0 -0.131153 9.6e-05 3.963696 0.0 -0.128896 0.000117 3.982906 0.0 -0.082699 -0.132421 1.6e-05 3.950745 0.0 +C C51 1 0.27834878 0.41039870 0.46164165 1 -0.087203 -8.1e-05 3.707804 0.0 -0.131303 0.0001 3.963724 0.0 -0.129051 0.000115 3.982937 0.0 -0.082751 -0.132577 1.6e-05 3.950784 0.0 +C C52 1 0.62307963 0.70682514 0.49920496 1 -0.066385 2.1e-05 3.801149 0.0 -0.039608 -1.8e-05 4.037869 0.0 -0.047872 -2.1e-05 4.060617 0.0 -0.018647 -0.034436 -2.3e-05 4.022691 0.0 +C C53 1 0.37692265 0.29317566 0.50079176 1 -0.066325 2.1e-05 3.801091 0.0 -0.039537 -2e-05 4.037834 0.0 -0.047799 -1.9e-05 4.060581 0.0 -0.018633 -0.034369 -2.3e-05 4.022654 0.0 +C C54 1 0.48210640 0.74462786 0.56617503 1 -0.163248 -6.9e-05 3.688427 0.0 -0.199259 6.7e-05 3.938392 0.0 -0.199079 8.7e-05 3.954355 0.0 -0.083851 -0.199045 6.1e-05 3.927635 0.0 +C C55 1 0.51789978 0.25537299 0.43382355 1 -0.163302 -6e-05 3.688547 0.0 -0.199354 6.7e-05 3.938512 0.0 -0.199176 8.7e-05 3.954476 0.0 -0.083947 -0.199128 6.1e-05 3.927742 0.0 +C C56 1 0.67749046 0.79805545 0.38816564 1 0.657473 3.6e-05 3.818455 0.0 0.607221 2.3e-05 4.112528 0.0 0.64077 1.5e-05 4.104206 0.0 0.236028 0.584535 1.1e-05 4.117631 0.0 +C C57 1 0.32251195 0.20194126 0.61183277 1 0.65751 4e-05 3.818318 0.0 0.607219 2.4e-05 4.112466 0.0 0.640768 1.3e-05 4.104145 0.0 0.2361 0.584541 1.1e-05 4.117557 0.0 +C C58 1 0.76758711 0.70803232 0.09956089 1 -0.150352 -0.009684 3.653306 -0.01 -0.165627 -0.003971 3.895042 -0.005 -0.173397 -0.0035 3.913474 -0.004 -0.079438 -0.160647 -0.004321 3.882672 -0.005 +C C59 1 0.23241636 0.29197260 0.90043553 1 -0.150229 -0.009676 3.653258 -0.01 -0.165526 -0.003971 3.895034 -0.005 -0.173298 -0.003501 3.913466 -0.004 -0.079379 -0.160546 -0.004321 3.882669 -0.005 +C C60 1 0.80645766 0.40381624 0.69428166 1 0.667294 0.001073 3.80121 0.001 0.626157 0.000859 4.085967 0.001 0.661963 0.000734 4.074834 0.0 0.23788 0.601883 0.000968 4.093554 0.001 +C C61 1 0.19353702 0.59618042 0.30571910 1 0.66731 0.001066 3.801159 0.001 0.62611 0.000859 4.085977 0.001 0.661915 0.000734 4.074846 0.0 0.237818 0.601832 0.000968 4.093573 0.001 +C C62 1 0.96552915 0.52623834 0.04818975 1 -0.161699 -0.000579 3.701378 -0.001 -0.205576 -0.000199 3.948215 0.0 -0.206679 -4.1e-05 3.957731 0.0 -0.162816 -0.204582 -0.000354 3.941468 0.0 +C C63 1 0.03447322 0.47376044 0.95181047 1 -0.16172 -0.000584 3.70154 -0.001 -0.205632 -0.000199 3.948362 0.0 -0.206735 -4.1e-05 3.957879 0.0 -0.162859 -0.204641 -0.000354 3.941617 0.0 +C C64 1 0.53833819 0.68746021 0.97108525 1 0.129045 0.010425 3.718849 0.007 0.103171 0.002719 3.972345 0.002 0.113513 0.004236 3.992518 0.003 0.042493 0.096645 0.001551 3.95961 0.001 +C C65 1 0.46166033 0.31253750 0.02891410 1 0.129171 0.01043 3.718865 0.007 0.103311 0.002719 3.972392 0.002 0.11365 0.004238 3.992564 0.003 0.042526 0.096782 0.001552 3.959634 0.001 +C C66 1 0.69115273 0.61129288 0.96892863 1 -0.186822 -0.00832 3.6994 -0.009 -0.198329 -0.003106 3.935738 -0.004 -0.207928 -0.00283 3.956715 -0.004 -0.088836 -0.191945 -0.003274 3.92133 -0.004 +C C67 1 0.30884710 0.38870485 0.03107286 1 -0.186841 -0.008315 3.69944 -0.009 -0.198382 -0.003107 3.935769 -0.004 -0.207982 -0.00283 3.956745 -0.004 -0.08882 -0.191996 -0.003274 3.921362 -0.004 +C C68 1 0.08472564 0.75827764 0.63071373 1 -0.164285 0.004349 3.731969 0.003 -0.18786 0.00135 3.987768 0.001 -0.191769 0.001583 4.008013 0.001 -0.092289 -0.185321 0.001145 3.974388 0.001 +C C69 1 0.91527529 0.24172730 0.36928827 1 -0.164246 0.004344 3.731802 0.003 -0.187861 0.001348 3.987608 0.001 -0.191764 0.001587 4.007857 0.001 -0.092257 -0.185318 0.001145 3.974223 0.001 +C C70 1 0.85983812 0.91650852 0.67417939 1 -0.074114 0.001499 3.706671 0.001 -0.103601 -0.000618 3.959576 -0.001 -0.103988 0.000108 3.978068 0.0 -0.083744 -0.103164 -0.001221 3.946799 -0.001 +C C71 1 0.14015918 0.08348820 0.32582487 1 -0.074139 0.001511 3.706657 0.001 -0.103613 -0.00062 3.959567 -0.001 -0.104001 0.000112 3.978058 0.0 -0.08377 -0.103176 -0.001221 3.946796 -0.001 +C C72 1 0.93306732 0.83303391 0.61074708 1 -0.041586 -0.004486 3.782522 -0.004 -0.056155 -0.0018 4.04032 -0.002 -0.058574 -0.001332 4.064448 -0.002 -0.087807 -0.054545 -0.002347 4.024009 -0.002 +C C73 1 0.06692991 0.16696485 0.38925597 1 -0.04154 -0.004489 3.782502 -0.004 -0.056113 -0.001799 4.040301 -0.002 -0.058531 -0.001334 4.064425 -0.002 -0.087788 -0.054511 -0.002348 4.023996 -0.002 +N N74 1 0.49717874 0.76823250 0.03668480 1 -0.330454 -0.069853 3.398312 -0.088 -0.286665 -0.048259 3.711554 -0.064 -0.323262 -0.039858 3.734111 -0.057 -0.365163 -0.266712 -0.052753 3.699371 -0.067 +N N75 1 0.50281977 0.23176521 0.96331379 1 -0.330541 -0.069856 3.398322 -0.088 -0.286775 -0.048259 3.711609 -0.064 -0.323369 -0.039859 3.734168 -0.057 -0.365203 -0.266808 -0.052753 3.699406 -0.067 +O O76 1 0.15991051 0.79876494 0.95318054 1 -0.558289 -0.081091 2.069587 -0.109 -0.523796 -0.054583 2.35244 -0.08 -0.569255 -0.041923 2.342361 -0.067 -0.301448 -0.495383 -0.062674 2.359122 -0.087 +O O77 1 0.84008923 0.20123588 0.04682100 1 -0.558277 -0.081094 2.069556 -0.109 -0.523803 -0.054585 2.352375 -0.08 -0.56926 -0.041923 2.342296 -0.067 -0.301419 -0.495377 -0.062675 2.359059 -0.087 +O O78 1 0.33044973 0.95377756 0.82789920 1 -0.585136 0.000439 2.047428 -0.001 -0.544815 -0.000221 2.295179 -0.002 -0.572796 0.00089 2.282325 -0.001 -0.292226 -0.525797 -0.001211 2.303368 -0.003 +O O79 1 0.66955524 0.04622124 0.17210150 1 -0.585233 0.000441 2.047498 -0.001 -0.544922 -0.00022 2.295237 -0.002 -0.5729 0.00089 2.282377 -0.001 -0.292318 -0.525902 -0.001212 2.303436 -0.003 +O O80 1 0.94293257 0.04791466 0.89062319 1 -0.519228 -0.100616 1.99018 -0.134 -0.498778 -0.061644 2.258891 -0.09 -0.546785 -0.044431 2.25657 -0.071 -0.292556 -0.469554 -0.072223 2.261157 -0.1 +O O81 1 0.05706724 0.95208517 0.10938237 1 -0.519176 -0.100623 1.990144 -0.134 -0.498719 -0.061647 2.258876 -0.09 -0.54673 -0.044434 2.256556 -0.071 -0.292509 -0.469497 -0.072227 2.26114 -0.1 +O O82 1 0.30911991 0.69514029 0.74498535 1 -0.287422 -0.000522 2.389632 -0.001 -0.216568 -0.000216 2.615232 0.0 -0.234692 -0.000122 2.618833 0.0 -0.144129 -0.203626 -0.000356 2.612446 -0.001 +O O83 1 0.69088105 0.30486362 0.25501612 1 -0.287416 -0.000522 2.389628 -0.001 -0.216571 -0.000216 2.61522 0.0 -0.234697 -0.000123 2.618822 0.0 -0.144114 -0.203622 -0.000356 2.612429 -0.001 +O O84 1 0.57423727 0.90362307 0.35860467 1 -0.544491 -0.000112 2.077355 0.0 -0.491896 -6.3e-05 2.292996 0.0 -0.514827 -3e-06 2.276192 0.0 -0.318878 -0.475977 -0.000133 2.302233 0.0 +O O85 1 0.42576522 0.09637160 0.64139571 1 -0.544526 -0.000113 2.077266 0.0 -0.491955 -6.3e-05 2.292935 0.0 -0.514884 -2e-06 2.276119 0.0 -0.31898 -0.476036 -0.000133 2.30217 0.0 +O O86 1 0.70606461 0.06342563 0.82071620 1 -0.548691 -0.104522 1.93389 -0.139 -0.532382 -0.068676 2.195717 -0.1 -0.581598 -0.049299 2.193077 -0.079 -0.306677 -0.501762 -0.081116 2.197761 -0.111 +O O87 1 0.29393775 0.93657418 0.17928530 1 -0.548683 -0.104521 1.933953 -0.139 -0.532363 -0.068674 2.195783 -0.1 -0.581583 -0.049297 2.193143 -0.079 -0.306667 -0.501743 -0.081114 2.197819 -0.111 +O O88 1 0.81383725 0.36670056 0.79133524 1 -0.573386 0.001113 1.991971 0.0 -0.546916 0.001125 2.236169 0.0 -0.572102 0.001324 2.222719 0.0 -0.289629 -0.531721 0.000924 2.245857 0.0 +O O89 1 0.18616247 0.63330025 0.20866403 1 -0.573426 0.001116 1.991875 0.0 -0.546943 0.001125 2.236106 0.0 -0.572132 0.001322 2.222656 0.0 -0.289647 -0.531747 0.000925 2.245796 0.0 +O O90 1 0.81237893 0.77716894 0.32917884 1 -0.577035 -5.8e-05 2.000592 0.0 -0.528871 -7.6e-05 2.221523 0.0 -0.551441 -5.5e-05 2.21234 0.0 -0.28895 -0.51327 -0.0001 2.226902 0.0 +O O91 1 0.18762085 0.22282876 0.67081734 1 -0.577089 -6.1e-05 2.000575 0.0 -0.528929 -7.6e-05 2.221491 0.0 -0.551498 -5.5e-05 2.212308 0.0 -0.288985 -0.513332 -9.9e-05 2.226875 0.0 +O O92 1 0.90833484 0.35550951 0.62100974 1 -0.557111 0.000181 2.098256 0.0 -0.502733 0.000217 2.308338 0.0 -0.524313 0.000168 2.288224 0.0 -0.330587 -0.487633 0.000263 2.319791 0.0 +O O93 1 0.09165612 0.64448199 0.37899183 1 -0.557144 0.000181 2.098185 0.0 -0.502683 0.000216 2.308373 0.0 -0.52426 0.00017 2.288262 0.0 -0.330536 -0.487575 0.000263 2.319807 0.0 diff --git a/qmof_database/relaxed_structures/qmof-1f389ca.cif b/qmof_database/relaxed_structures/qmof-1f389ca.cif new file mode 100644 index 0000000000000000000000000000000000000000..1afc22159e9f671d670a838d0365b3733ec33a1b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1f389ca.cif @@ -0,0 +1,87 @@ +# generated using pymatgen +data_CuH10C7O10 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.88716525 +_cell_length_b 9.90064191 +_cell_length_c 10.60019978 +_cell_angle_alpha 93.96116962 +_cell_angle_beta 94.09493043 +_cell_angle_gamma 97.81932829 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH10C7O10 +_chemical_formula_sum 'Cu2 H20 C14 O20' +_cell_volume 505.22200316 +_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 0.99999763 0.99999706 0.49999465 1 0.714454 1.004799 0.768264 1.984415 0.633 +Cu Cu1 1 0.50000368 0.99999681 0.99999580 1 0.731402 1.080761 0.801296 2.038126 0.658 +H H2 1 0.44814960 0.92087602 0.59793516 1 0.297752 0.393043 0.000568 0.943959 0.001 +H H3 1 0.55185464 0.07911582 0.40206497 1 0.297632 0.392768 0.000568 0.944303 0.001 +H H4 1 0.22582825 0.91606158 0.69947305 1 0.294885 0.386325 0.00032 0.959049 0.0 +H H5 1 0.77418829 0.08393743 0.30052709 1 0.294873 0.38631 0.00032 0.959087 0.0 +H H6 1 0.94272678 0.79213012 0.30074621 1 0.301508 0.381242 -9.7e-05 0.946276 0.0 +H H7 1 0.05725420 0.20786583 0.69924483 1 0.301486 0.381201 -9.7e-05 0.946334 0.0 +H H8 1 0.26840579 0.78869619 0.31525569 1 0.296263 0.387285 -2.2e-05 0.944809 0.0 +H H9 1 0.73158658 0.21129670 0.68473746 1 0.296259 0.387332 -2.3e-05 0.944768 0.0 +H H10 1 0.25445802 0.22703611 0.99974811 1 0.290305 0.386439 0.000973 0.956181 0.002 +H H11 1 0.74555648 0.77297101 0.00026289 1 0.29032 0.386517 0.000973 0.956051 0.002 +H H12 1 0.43026757 0.21868893 0.87780518 1 0.296898 0.390811 0.000811 0.942392 0.002 +H H13 1 0.56971714 0.78131410 0.12220063 1 0.29688 0.390797 0.000812 0.942408 0.002 +H H14 1 0.09393517 0.05569895 0.12368189 1 0.293207 0.388949 0.000557 0.958917 0.001 +H H15 1 0.90606525 0.94430918 0.87632864 1 0.293222 0.389036 0.000556 0.958787 0.001 +H H16 1 0.19001075 0.92345508 0.18490662 1 0.292942 0.40881 0.001053 0.922126 0.002 +H H17 1 0.80997468 0.07654286 0.81509416 1 0.293026 0.408962 0.001053 0.921934 0.002 +H H18 1 0.23235015 0.54525822 0.40477347 1 0.119693 0.166677 4.5e-05 1.01675 0.0 +H H19 1 0.76762047 0.45473770 0.59522095 1 0.119636 0.166633 4.5e-05 1.016799 0.0 +H H20 1 0.84354230 0.54928950 0.12100487 1 0.12409 0.170354 7.9e-05 0.994821 0.0 +H H21 1 0.15645248 0.45071875 0.87898470 1 0.124108 0.17043 7.9e-05 0.994824 0.0 +C C22 1 0.38334405 0.36121617 0.35141156 1 0.110858 0.173602 0.006189 3.890199 0.007 +C C23 1 0.61666352 0.63878791 0.64859519 1 0.110887 0.173614 0.006189 3.890277 0.007 +C C24 1 0.20748174 0.27182302 0.43391333 1 0.208551 0.523766 -0.000197 4.256857 -0.001 +C C25 1 0.79248751 0.72817496 0.56607741 1 0.208393 0.523804 -0.000197 4.256591 -0.001 +C C26 1 0.37116067 0.49716105 0.34553131 1 -0.090014 -0.288294 0.000378 3.888656 0.001 +C C27 1 0.62880918 0.50283899 0.65445865 1 -0.089924 -0.288146 0.000378 3.88855 0.001 +C C28 1 0.54075163 0.57525950 0.26334167 1 0.132344 0.442583 0.000503 4.067334 0.001 +C C29 1 0.45923953 0.42473644 0.73665258 1 0.132251 0.442354 0.000503 4.06762 0.001 +C C30 1 0.71100618 0.49994856 0.18800168 1 -0.085966 -0.271239 0.00024 3.843529 0.0 +C C31 1 0.28899172 0.50004943 0.81199297 1 -0.085929 -0.271295 0.00024 3.843601 0.0 +C C32 1 0.71231007 0.36436236 0.20140639 1 0.113359 0.174356 -0.000206 3.901614 0.0 +C C33 1 0.28769695 0.63563968 0.79859926 1 0.113386 0.174492 -0.000206 3.901282 0.0 +C C34 1 0.89746994 0.27601211 0.13663427 1 0.211448 0.526165 -0.000323 4.280664 0.0 +C C35 1 0.10258913 0.72400114 0.86338921 1 0.211369 0.526114 -0.000323 4.280579 0.0 +O O36 1 0.29624883 0.96942232 0.62858396 1 -0.582488 -0.746716 0.049275 2.192698 0.071 +O O37 1 0.70375463 0.03057363 0.37141170 1 -0.582369 -0.746489 0.049277 2.192952 0.071 +O O38 1 0.12390841 0.85001171 0.30802510 1 -0.566527 -0.75411 0.001744 2.138427 0.004 +O O39 1 0.87608140 0.14997914 0.69196499 1 -0.566505 -0.754156 0.001745 2.138409 0.004 +O O40 1 0.41282832 0.18470956 0.96379319 1 -0.586181 -0.777284 0.047576 2.215287 0.07 +O O41 1 0.58717232 0.81529146 0.03620931 1 -0.586161 -0.777325 0.047573 2.215342 0.07 +O O42 1 0.20133431 0.97715654 0.10683193 1 -0.606905 -0.799675 0.045168 2.253308 0.066 +O O43 1 0.79865288 0.02284755 0.89316839 1 -0.606988 -0.799874 0.04517 2.25326 0.066 +O O44 1 0.55090313 0.29503164 0.28093109 1 -0.085281 -0.086253 0.00026 2.737867 0.0 +O O45 1 0.44910521 0.70497452 0.71906828 1 -0.08531 -0.08634 0.00026 2.737677 0.0 +O O46 1 0.26336927 0.14775682 0.43799942 1 -0.31783 -0.549543 0.053314 2.408972 0.08 +O O47 1 0.73664179 0.85224425 0.56199688 1 -0.31777 -0.549606 0.053304 2.409021 0.08 +O O48 1 0.02625140 0.32406528 0.48792751 1 -0.301411 -0.507897 0.000905 2.193692 0.002 +O O49 1 0.97376476 0.67593269 0.51207632 1 -0.301378 -0.508006 0.000906 2.19342 0.002 +O O50 1 0.54178479 0.70417514 0.25981773 1 -0.282707 -0.484857 0.002856 2.200111 0.004 +O O51 1 0.45821063 0.29582180 0.74018241 1 -0.28266 -0.484713 0.002855 2.200125 0.004 +O O52 1 0.89159850 0.15550632 0.17338948 1 -0.303307 -0.572697 0.000996 2.375183 0.003 +O O53 1 0.10839667 0.84449772 0.82662057 1 -0.303268 -0.572665 0.000995 2.375135 0.003 +O O54 1 0.04730516 0.32795155 0.05614427 1 -0.298389 -0.504535 0.00226 2.194373 0.003 +O O55 1 0.95273537 0.67205355 0.94387040 1 -0.29842 -0.504616 0.00226 2.194203 0.003 diff --git a/qmof_database/relaxed_structures/qmof-1fbe7ca.cif b/qmof_database/relaxed_structures/qmof-1fbe7ca.cif new file mode 100644 index 0000000000000000000000000000000000000000..744d1cc2303f432ecc5154173730108ade7b6fea --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1fbe7ca.cif @@ -0,0 +1,127 @@ +# generated using pymatgen +data_CdH17C16(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.03096479 +_cell_length_b 9.00839438 +_cell_length_c 11.12506354 +_cell_angle_alpha 82.04146418 +_cell_angle_beta 73.86080327 +_cell_angle_gamma 84.86727825 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH17C16(NO2)2 +_chemical_formula_sum 'Cd2 H34 C32 N4 O8' +_cell_volume 764.58852929 +_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 0.03594723 0.98948928 0.82626453 1 0 1.14534 0 1.62731 0 0 0.957092 0 2.063397 0 0 1.019286 0 2.007551 0 0 0.771638 0.913788 0 2.100579 0 +Cd Cd1 1 0.96405531 0.01051077 0.17373145 1 0 1.145336 0 1.627313 0 0 0.957082 0 2.063408 0 0 1.019278 0 2.007559 0 0 0.771634 0.913778 0 2.100591 0 +H H2 1 0.44455674 0.12011670 0.02504846 1 0 0.116017 0 0.939737 0 0 0.131012 0 0.997845 0 0 0.132839 0 0.997528 0 0 0.103727 0.130015 0 0.997018 0 +H H3 1 0.55544593 0.87988108 0.97495043 1 0 0.115989 0 0.939741 0 0 0.131002 0 0.99784 0 0 0.132828 0 0.997526 0 0 0.103725 0.129997 0 0.997013 0 +H H4 1 0.55353001 0.13764717 0.14171667 1 0 0.12016 0 0.936027 0 0 0.133398 0 0.996575 0 0 0.135792 0 0.995707 0 0 0.102173 0.131733 0 0.996839 0 +H H5 1 0.44647272 0.86234948 0.85828233 1 0 0.120138 0 0.93597 0 0 0.133384 0 0.996535 0 0 0.135775 0 0.995671 0 0 0.102169 0.131715 0 0.996794 0 +H H6 1 0.40949081 0.33833890 0.86811728 1 0 0.097494 0 0.958356 0 0 0.109214 0 1.019611 0 0 0.112083 0 1.018083 0 0 0.100802 0.106589 0 1.021268 0 +H H7 1 0.59050544 0.66165779 0.13188393 1 0 0.097483 0 0.958338 0 0 0.10922 0 1.01958 0 0 0.112088 0 1.01805 0 0 0.100787 0.10659 0 1.021238 0 +H H8 1 0.62209671 0.38381266 0.17480314 1 0 0.087993 0 0.974418 0 0 0.100049 0 1.038369 0 0 0.102234 0 1.038145 0 0 0.09833 0.098453 0 1.0387 0 +H H9 1 0.37790206 0.61618515 0.82519564 1 0 0.088066 0 0.974496 0 0 0.100114 0 1.038458 0 0 0.102306 0 1.038215 0 0 0.09836 0.098517 0 1.038788 0 +H H10 1 0.57193066 0.17474600 0.68459987 1 0 0.127403 0 0.930054 0 0 0.142496 0 0.990782 0 0 0.145308 0 0.98891 0 0 0.107162 0.140731 0 0.991959 0 +H H11 1 0.42806930 0.82525404 0.31539933 1 0 0.127405 0 0.930026 0 0 0.142497 0 0.990759 0 0 0.145309 0 0.988886 0 0 0.10716 0.140731 0 0.991937 0 +H H12 1 0.57551408 0.11623702 0.53835440 1 0 0.121521 0 0.94716 0 0 0.134555 0 1.00733 0 0 0.137412 0 1.006033 0 0 0.101048 0.132226 0 1.0088 0 +H H13 1 0.42448576 0.88376526 0.46164459 1 0 0.121481 0 0.947214 0 0 0.134531 0 1.007367 0 0 0.137388 0 1.006072 0 0 0.10104 0.132203 0 1.008837 0 +H H14 1 0.29849218 0.43083820 0.70985302 1 0 0.090913 0 0.997 0 0 0.098939 0 1.065735 0 0 0.101865 0 1.064349 0 0 0.095119 0.09663 0 1.067422 0 +H H15 1 0.70150520 0.56916184 0.29014940 1 0 0.090935 0 0.997017 0 0 0.098949 0 1.065763 0 0 0.101877 0 1.064374 0 0 0.095124 0.096641 0 1.067452 0 +H H16 1 0.68784251 0.30368162 0.38393993 1 0 0.09663 0 0.959869 0 0 0.107004 0 1.022953 0 0 0.109972 0 1.021521 0 0 0.097068 0.104677 0 1.024407 0 +H H17 1 0.31215740 0.69631952 0.61606186 1 0 0.096605 0 0.959822 0 0 0.106984 0 1.022911 0 0 0.109952 0 1.021479 0 0 0.097073 0.104657 0 1.024364 0 +H H18 1 0.98069664 0.39696113 0.84109065 1 0 0.12892 0 0.943179 0 0 0.140025 0 1.000801 0 0 0.143094 0 0.998703 0 0 0.128553 0.138154 0 1.002073 0 +H H19 1 0.01931091 0.60304225 0.15890396 1 0 0.128874 0 0.943026 0 0 0.139936 0 1.000724 0 0 0.143004 0 0.998629 0 0 0.128536 0.138065 0 1.001995 0 +H H20 1 0.07375584 0.63659784 0.93918138 1 0 0.09805 0 0.98812 0 0 0.106703 0 1.053259 0 0 0.108498 0 1.053482 0 0 0.113669 0.105338 0 1.053225 0 +H H21 1 0.92624434 0.36339772 0.06081645 1 0 0.098025 0 0.988099 0 0 0.106678 0 1.053225 0 0 0.108473 0 1.053452 0 0 0.113703 0.105315 0 1.053191 0 +H H22 1 0.71151782 0.55595012 0.61959943 1 0 0.073178 0 0.95868 0 0 0.086632 0 1.026269 0 0 0.086002 0 1.029196 0 0 0.108258 0.087133 0 1.024167 0 +H H23 1 0.28848220 0.44404879 0.38040078 1 0 0.073275 0 0.958549 0 0 0.086712 0 1.026179 0 0 0.086082 0 1.029104 0 0 0.10827 0.087213 0 1.024078 0 +H H24 1 0.74918758 0.39209186 0.71843318 1 0 0.082753 0 0.933033 0 0 0.095773 0 0.998376 0 0 0.096201 0 0.998974 0 0 0.10981 0.095432 0 0.997975 0 +H H25 1 0.25080985 0.60790707 0.28156756 1 0 0.082706 0 0.933064 0 0 0.09577 0 0.998379 0 0 0.096198 0 0.998978 0 0 0.109835 0.09543 0 0.99798 0 +H H26 1 0.90762083 0.35587870 0.50521969 1 0 0.070011 0 0.949285 0 0 0.090841 0 1.006271 0 0 0.090668 0 1.008081 0 0 0.092577 0.090854 0 1.005172 0 +H H27 1 0.09237796 0.64411909 0.49478179 1 0 0.070042 0 0.949281 0 0 0.090864 0 1.006254 0 0 0.090691 0 1.008064 0 0 0.092585 0.090864 0 1.005168 0 +H H28 1 0.06067797 0.37430420 0.58979578 1 0 0.076765 0 0.950368 0 0 0.092007 0 1.017301 0 0 0.09261 0 1.018322 0 0 0.091236 0.09138 0 1.016749 0 +H H29 1 0.93932087 0.62569247 0.41020491 1 0 0.076785 0 0.950438 0 0 0.092017 0 1.017352 0 0 0.09262 0 1.018371 0 0 0.091238 0.091389 0 1.016797 0 +H H30 1 0.77119559 0.94926079 0.67656528 1 0 0.138618 0 0.956631 0 0 0.159665 0 1.015736 0 0 0.161509 0 1.014989 0 0 0.104075 0.158344 0 1.016264 0 +H H31 1 0.22880191 0.05073700 0.32343736 1 0 0.138594 0 0.956617 0 0 0.159642 0 1.01573 0 0 0.161486 0 1.014983 0 0 0.104058 0.158322 0 1.016259 0 +H H32 1 0.66055797 0.80578174 0.64181195 1 0 0.142735 0 0.932274 0 0 0.161706 0 0.992754 0 0 0.16418 0 0.991784 0 0 0.105015 0.160047 0 0.993513 0 +H H33 1 0.33944088 0.19421493 0.35818963 1 0 0.142761 0 0.932255 0 0 0.161735 0 0.99273 0 0 0.16421 0 0.991759 0 0 0.105031 0.160077 0 0.993489 0 +H H34 1 0.87009372 0.84923393 0.54475583 1 0 0.127134 0 0.934731 0 0 0.148812 0 0.99273 0 0 0.150811 0 0.99195 0 0 0.10003 0.147394 0 0.993323 0 +H H35 1 0.12990501 0.15076498 0.45524554 1 0 0.127153 0 0.934824 0 0 0.148834 0 0.992816 0 0 0.150834 0 0.992035 0 0 0.10004 0.147416 0 0.99341 0 +C C36 1 0.72063813 0.12720796 0.95511302 1 0 0.704162 0 3.840927 0 0 0.657933 0 4.136701 0 0 0.692094 0 4.130379 0 0 0.205191 0.635082 0 4.139955 0 +C C37 1 0.27936430 0.87279431 0.04488544 1 0 0.704132 0 3.840899 0 0 0.657925 0 4.13666 0 0 0.692087 0 4.130339 0 0 0.205244 0.635067 0 4.139912 0 +C C38 1 0.54923673 0.17481314 0.04444990 1 0 -0.31001 0 3.689246 0 0 -0.352173 0 3.927572 0 0 -0.358198 0 3.935105 0 0 -0.162789 -0.347359 0 3.920948 0 +C C39 1 0.45076459 0.82518576 0.95555004 1 0 -0.309945 0 3.689155 0 0 -0.352157 0 3.927519 0 0 -0.35818 0 3.935053 0 0 -0.162801 -0.347309 0 3.920853 0 +C C40 1 0.44971980 0.40937617 0.92570873 1 0 -0.119989 0 3.749547 0 0 -0.141397 0 4.001768 0 0 -0.143025 0 4.022042 0 0 -0.096231 -0.140114 0 3.988471 0 +C C41 1 0.55027639 0.59062163 0.07429327 1 0 -0.119983 0 3.749778 0 0 -0.141425 0 4.001999 0 0 -0.143052 0 4.022273 0 0 -0.096231 -0.14014 0 3.988705 0 +C C42 1 0.51945743 0.34281943 0.02368132 1 0 0.113398 0 3.759796 0 0 0.132238 0 3.99812 0 0 0.132538 0 4.022195 0 0 -0.014643 0.13154 0 3.982189 0 +C C43 1 0.48054136 0.65717836 0.97632016 1 0 0.113375 0 3.759901 0 0 0.132256 0 3.998198 0 0 0.132556 0 4.022271 0 0 -0.014639 0.131548 0 3.982259 0 +C C44 1 0.56904720 0.43498793 0.09771896 1 0 -0.128754 0 3.765338 0 0 -0.149901 0 4.017413 0 0 -0.152373 0 4.03915 0 0 -0.098537 -0.148133 0 4.002663 0 +C C45 1 0.43094729 0.56501774 0.90228345 1 0 -0.128795 0 3.765407 0 0 -0.14994 0 4.017423 0 0 -0.152412 0 4.039163 0 0 -0.098533 -0.148171 0 4.002677 0 +C C46 1 0.33138143 0.11186087 0.67691282 1 0 0.693415 0 3.857082 0 0 0.650164 0 4.148724 0 0 0.683592 0 4.144392 0 0 0.195681 0.627586 0 4.150309 0 +C C47 1 0.66861719 0.88814028 0.32308923 1 0 0.693467 0 3.857 0 0 0.650195 0 4.148679 0 0 0.683622 0 4.144349 0 0 0.195658 0.627619 0 4.150265 0 +C C48 1 0.50118803 0.18543521 0.61108200 1 0 -0.315307 0 3.68061 0 0 -0.352945 0 3.912992 0 0 -0.360012 0 3.921344 0 0 -0.161468 -0.348271 0 3.907853 0 +C C49 1 0.49881058 0.81456595 0.38891826 1 0 -0.315301 0 3.680665 0 0 -0.352951 0 3.913059 0 0 -0.360021 0 3.921413 0 0 -0.161483 -0.348281 0 3.90792 0 +C C50 1 0.49383910 0.34751614 0.55480722 1 0 0.113817 0 3.744999 0 0 0.133104 0 3.979602 0 0 0.133888 0 4.003679 0 0 -0.015165 0.132272 0 3.963868 0 +C C51 1 0.50616075 0.65248613 0.44519356 1 0 0.113779 0 3.745071 0 0 0.133069 0 3.979675 0 0 0.133854 0 4.003752 0 0 -0.015179 0.132244 0 3.963931 0 +C C52 1 0.38804088 0.46048512 0.61810034 1 0 -0.128956 0 3.761117 0 0 -0.150904 0 4.013675 0 0 -0.153002 0 4.034228 0 0 -0.101358 -0.149775 0 4.000743 0 +C C53 1 0.61195761 0.53951828 0.38190150 1 0 -0.128885 0 3.761277 0 0 -0.150805 0 4.013778 0 0 -0.152902 0 4.034329 0 0 -0.101306 -0.14968 0 4.000847 0 +C C54 1 0.60543048 0.39002471 0.43564450 1 0 -0.138727 0 3.76157 0 0 -0.155068 0 4.009266 0 0 -0.157396 0 4.029155 0 0 -0.09868 -0.153727 0 3.996765 0 +C C55 1 0.39456930 0.60997869 0.56435528 1 0 -0.138619 0 3.761401 0 0 -0.154968 0 4.0091 0 0 -0.157296 0 4.02899 0 0 -0.098665 -0.153628 0 3.996593 0 +C C56 1 0.86821350 0.73090402 0.72692415 1 0 0.371299 0 3.696039 0 0 0.347757 0 3.96221 0 0 0.363975 0 3.97818 0 0 0.218732 0.3373 0 3.950836 0 +C C57 1 0.13178659 0.26909376 0.27307707 1 0 0.371264 0 3.696105 0 0 0.34776 0 3.962229 0 0 0.363981 0 3.978197 0 0 0.218745 0.337302 0 3.950861 0 +C C58 1 0.95835212 0.51732651 0.82236103 1 0 -0.045909 0 3.657193 0 0 -0.088429 0 3.920379 0 0 -0.08642 0 3.938258 0 0 0.006177 -0.090001 0 3.908555 0 +C C59 1 0.04164584 0.48266232 0.17763977 1 0 -0.045837 0 3.657623 0 0 -0.088341 0 3.920853 0 0 -0.086331 0 3.938732 0 0 0.006189 -0.089912 0 3.909028 0 +C C60 1 0.00469324 0.63597539 0.86854054 1 0 0.000443 0 3.779728 0 0 -0.035537 0 4.049579 0 0 -0.033071 0 4.070766 0 0 -0.009559 -0.037153 0 4.035326 0 +C C61 1 0.99531566 0.36402790 0.13146369 1 0 0.000362 0 3.780239 0 0 -0.035606 0 4.05012 0 0 -0.03314 0 4.07131 0 0 -0.009632 -0.037224 0 4.035868 0 +C C62 1 0.81143332 0.48862336 0.65615504 1 0 0.004374 0 3.617121 0 0 -0.054518 0 3.869989 0 0 -0.050619 0 3.882502 0 0 -0.053534 -0.057114 0 3.861341 0 +C C63 1 0.18856676 0.51137443 0.34384527 1 0 0.004366 0 3.617109 0 0 -0.054607 0 3.870057 0 0 -0.050708 0 3.88257 0 0 -0.053596 -0.057209 0 3.861413 0 +C C64 1 0.96030268 0.43604066 0.54931850 1 0 -0.133404 0 3.678637 0 0 -0.175079 0 3.938849 0 0 -0.176578 0 3.953032 0 0 -0.167953 -0.173893 0 3.929211 0 +C C65 1 0.03969746 0.56395600 0.45068283 1 0 -0.133514 0 3.678674 0 0 -0.17515 0 3.9389 0 0 -0.176649 0 3.953084 0 0 -0.167937 -0.17395 0 3.929261 0 +C C66 1 0.78854567 0.83886910 0.64265161 1 0 -0.393268 0 3.700266 0 0 -0.474518 0 3.936888 0 0 -0.478319 0 3.942393 0 0 -0.23048 -0.471893 0 3.932987 0 +C C67 1 0.21145306 0.16112981 0.35734976 1 0 -0.393292 0 3.700382 0 0 -0.47456 0 3.936991 0 0 -0.478362 0 3.942492 0 0 -0.230498 -0.471936 0 3.933091 0 +N N68 1 0.94835198 0.76790368 0.80873455 1 0 -0.467805 0 3.251565 0 0 -0.388986 0 3.531431 0 0 -0.414704 0 3.549185 0 0 -0.369369 -0.371532 0 3.518814 0 +N N69 1 0.05164539 0.23209636 0.19126697 1 0 -0.467677 0 3.251644 0 0 -0.388881 0 3.531498 0 0 -0.4146 0 3.549251 0 0 -0.369343 -0.371429 0 3.518885 0 +N N70 1 0.87246283 0.57840615 0.73381049 1 0 -0.107662 0 3.515325 0 0 -0.014917 0 3.7271 0 0 -0.030363 0 3.752808 0 0 -0.236785 -0.004564 0 3.709611 0 +N N71 1 0.12753966 0.42159501 0.26618718 1 0 -0.107685 0 3.515505 0 0 -0.0149 0 3.727228 0 0 -0.030348 0 3.752938 0 0 -0.23674 -0.004544 0 3.709743 0 +O O72 1 0.73163686 0.11574695 0.84136750 1 0 -0.639001 0 1.913004 0 0 -0.582747 0 2.14651 0 0 -0.610018 0 2.137435 0 0 -0.321615 -0.564555 0 2.151552 0 +O O73 1 0.26836044 0.88425424 0.15863032 1 0 -0.63896 0 1.913035 0 0 -0.582706 0 2.146518 0 0 -0.609975 0 2.137447 0 0 -0.32163 -0.564513 0 2.151559 0 +O O74 1 0.85522189 0.10082942 0.99877458 1 0 -0.695456 0 2.058913 0 0 -0.608141 0 2.324099 0 0 -0.642283 0 2.310542 0 0 -0.344425 -0.584371 0 2.332612 0 +O O75 1 0.14478146 0.89917961 0.00121848 1 0 -0.695489 0 2.058862 0 0 -0.608162 0 2.324028 0 0 -0.642307 0 2.310471 0 0 -0.344462 -0.584395 0 2.332545 0 +O O76 1 0.20375559 0.18868230 0.74229573 1 0 -0.659931 0 1.954169 0 0 -0.59202 0 2.198321 0 0 -0.621932 0 2.187224 0 0 -0.337184 -0.570082 0 2.204222 0 +O O77 1 0.79624935 0.81132214 0.25770829 1 0 -0.65996 0 1.954182 0 0 -0.592023 0 2.198328 0 0 -0.621936 0 2.187231 0 0 -0.337186 -0.570082 0 2.204218 0 +O O78 1 0.32241993 0.97298916 0.67090545 1 0 -0.658394 0 1.910061 0 0 -0.599894 0 2.142846 0 0 -0.628199 0 2.133705 0 0 -0.33634 -0.580215 0 2.14859 0 +O O79 1 0.67757203 0.02701435 0.32908871 1 0 -0.658425 0 1.909986 0 0 -0.599921 0 2.142771 0 0 -0.628225 0 2.133635 0 0 -0.3363 -0.580241 0 2.148508 0 diff --git a/qmof_database/relaxed_structures/qmof-2011f40.cif b/qmof_database/relaxed_structures/qmof-2011f40.cif new file mode 100644 index 0000000000000000000000000000000000000000..5ab65fcbda7da2f7e5657aa7b099b302a116c35b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-2011f40.cif @@ -0,0 +1,99 @@ +# generated using pymatgen +data_CuH9C10(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.12065744 +_cell_length_b 7.92752661 +_cell_length_c 11.93162597 +_cell_angle_alpha 76.55456883 +_cell_angle_beta 85.60493066 +_cell_angle_gamma 61.52935984 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH9C10(NO)4 +_chemical_formula_sum 'Cu2 H18 C20 N8 O8' +_cell_volume 656.19126802 +_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 0.94424402 0.98997117 0.22994534 1 0.846232 0.712455 1.885921 0.514 0.826234 0.807897 2.288911 0.638 0.915798 0.885985 2.220875 0.726 0.734615 0.767854 0.730605 2.337292 0.564 +Cu Cu1 1 0.05577398 0.01000786 0.77004387 1 0.845894 -0.712443 1.886378 -0.514 0.82599 -0.807873 2.289167 -0.638 0.915474 -0.885962 2.221301 -0.726 0.734592 0.767647 -0.730583 2.337563 -0.564 +H H2 1 0.32635294 0.77624373 0.59560741 1 0.319245 0.000412 0.921735 0.001 0.298407 0.000418 0.988634 0.001 0.307924 0.000358 0.979622 0.0 0.309574 0.291272 0.000489 0.995698 0.001 +H H3 1 0.67365488 0.22375041 0.40439012 1 0.319247 -0.00041 0.921776 -0.001 0.298402 -0.000418 0.988685 -0.001 0.307921 -0.000358 0.97967 0.0 0.309553 0.291264 -0.000489 0.995743 -0.001 +H H4 1 0.30353255 0.33944391 0.27885128 1 0.321882 0.000389 0.874058 0.001 0.310258 0.00035 0.919807 0.0 0.31803 0.00027 0.913823 0.0 0.328832 0.304488 0.000404 0.924534 0.0 +H H5 1 0.69644488 0.66056927 0.72115648 1 0.321955 -0.000389 0.873937 -0.001 0.310353 -0.00035 0.919684 0.0 0.318119 -0.00027 0.913692 0.0 0.328816 0.304586 -0.000404 0.924418 0.0 +H H6 1 0.56278791 0.73252153 0.39210113 1 0.104804 -0.000472 0.944377 -0.001 0.117186 -0.000167 1.010259 0.0 0.119654 -0.000138 1.009261 0.0 0.099665 0.115574 -0.000183 1.010898 0.0 +H H7 1 0.43721750 0.26749277 0.60790078 1 0.104734 0.000463 0.944336 0.001 0.117117 0.000167 1.010242 0.0 0.11958 0.000137 1.009243 0.0 0.099652 0.115511 0.000183 1.010884 0.0 +H H8 1 0.47335614 0.83291303 0.24823412 1 0.133616 -0.000354 0.897884 0.0 0.152499 -0.000109 0.945152 0.0 0.155963 -9e-05 0.943141 0.0 0.113834 0.149699 -0.000118 0.946993 0.0 +H H9 1 0.52663189 0.16711887 0.75177175 1 0.133573 0.000343 0.897858 0.0 0.152433 0.000109 0.945165 0.0 0.155906 9e-05 0.943136 0.0 0.113789 0.149639 0.000118 0.947005 0.0 +H H10 1 0.31858907 0.05252867 0.44322964 1 0.100408 -0.000256 0.921685 0.0 0.107602 -0.000109 0.985328 0.0 0.110147 -0.000104 0.984369 0.0 0.115107 0.105822 -0.000107 0.985973 0.0 +H H11 1 0.68139748 0.94748915 0.55678091 1 0.10032 0.000252 0.921803 0.0 0.107551 0.000109 0.985394 0.0 0.110096 0.000104 0.984436 0.0 0.115081 0.105773 0.000107 0.986032 0.0 +H H12 1 0.17225837 0.54743400 0.63940829 1 0.113352 0.000394 0.965599 0.0 0.122678 0.000382 1.026541 0.0 0.125293 0.000298 1.025855 0.0 0.123982 0.120665 0.000439 1.027249 0.001 +H H13 1 0.82775309 0.45256027 0.36059072 1 0.113279 -0.000397 0.965658 -0.001 0.122597 -0.000382 1.026626 0.0 0.12521 -0.000297 1.025942 0.0 0.123954 0.120581 -0.000439 1.027326 -0.001 +H H14 1 0.96198221 0.64593194 0.43716943 1 0.105328 -5e-05 0.979901 0.0 0.114408 0.000183 1.042576 0.001 0.116537 0.00013 1.042361 0.0 0.115506 0.112753 0.000226 1.042916 0.001 +H H15 1 0.03803185 0.35405619 0.56282903 1 0.105298 4.5e-05 0.980024 0.0 0.114346 -0.000183 1.042744 -0.001 0.116472 -0.00013 1.042536 0.0 0.115501 0.112694 -0.000227 1.043083 -0.001 +H H16 1 0.83226117 0.43384209 0.09272415 1 0.121006 -6.1e-05 0.943456 0.0 0.131066 0.000119 0.997479 0.0 0.134401 7.2e-05 0.995732 0.0 0.124385 0.128159 0.000162 0.999366 0.001 +H H17 1 0.16772345 0.56613649 0.90729209 1 0.120896 5.8e-05 0.943646 0.0 0.131098 -0.000118 0.997502 0.0 0.134438 -7.2e-05 0.995746 0.0 0.124377 0.128152 -0.000161 0.99943 -0.001 +H H18 1 0.04606797 0.61022159 0.13015642 1 0.121332 0.000395 0.979368 0.001 0.130771 0.000324 1.039138 0.0 0.133578 0.000242 1.037549 0.0 0.123962 0.12817 0.000377 1.04096 0.001 +H H19 1 0.95389105 0.38978248 0.86985584 1 0.121403 -0.000395 0.979182 -0.001 0.130835 -0.000324 1.038979 0.0 0.133646 -0.000242 1.037383 0.0 0.123962 0.128232 -0.000377 1.040799 -0.001 +C C20 1 0.61412812 0.96951160 0.30885043 1 0.700123 -0.002899 3.825065 -0.006 0.658551 0.000209 4.135675 -0.001 0.694591 -0.000246 4.128109 -0.001 0.20936 0.633909 0.000601 4.140247 -0.001 +C C21 1 0.38588469 0.03048824 0.69114651 1 0.700122 0.002891 3.824843 0.006 0.658641 -0.000208 4.135337 0.001 0.694672 0.000248 4.12777 0.001 0.209543 0.634012 -0.000601 4.139915 0.001 +C C22 1 0.48792085 0.87190177 0.32813619 1 -0.269606 0.007365 3.609885 0.008 -0.314824 0.004056 3.857095 0.004 -0.320126 0.002678 3.862255 0.003 -0.156967 -0.311043 0.005111 3.853646 0.005 +C C23 1 0.51207854 0.12811790 0.67186996 1 -0.269457 -0.007333 3.60945 -0.008 -0.3147 -0.004056 3.856693 -0.004 -0.319989 -0.002681 3.861825 -0.003 -0.157002 -0.310923 -0.005113 3.853255 -0.005 +C C24 1 0.29346236 0.99603105 0.37389370 1 -0.12489 0.001851 3.728421 0.003 -0.13535 0.001434 3.965959 0.002 -0.139882 0.000986 3.978589 0.002 -0.062727 -0.132302 0.001783 3.957076 0.002 +C C25 1 0.70654144 0.00396944 0.62611451 1 -0.124798 -0.001841 3.728162 -0.003 -0.1353 -0.001435 3.965871 -0.002 -0.139842 -0.000986 3.978506 -0.002 -0.062668 -0.132253 -0.001784 3.95699 -0.002 +C C26 1 0.20620404 0.86905268 0.42716862 1 0.35783 -0.003353 3.653004 -0.003 0.334194 -0.000352 3.917845 -0.001 0.351549 -0.001231 3.933066 -0.002 0.223582 0.322824 0.000489 3.907385 0.0 +C C27 1 0.79380372 0.13094726 0.57283698 1 0.357752 0.003325 3.652722 0.003 0.333966 0.000351 3.917748 0.001 0.351323 0.00123 3.93296 0.002 0.223419 0.322597 -0.000491 3.907296 0.0 +C C28 1 0.16083385 0.64551156 0.55665754 1 -0.005643 0.004375 3.710103 0.004 -0.045112 0.00232 3.978077 0.002 -0.042744 0.00188 3.995562 0.002 -0.002055 -0.04674 0.002644 3.966651 0.003 +C C29 1 0.83918168 0.35447900 0.44333783 1 -0.005646 -0.004357 3.709907 -0.004 -0.045139 -0.00232 3.97787 -0.002 -0.042773 -0.001881 3.995363 -0.002 -0.002069 -0.04675 -0.002644 3.96642 -0.003 +C C30 1 0.05690839 0.69546300 0.45743450 1 -0.021139 0.001181 3.754837 0.001 -0.053628 0.001707 4.030459 0.001 -0.050569 0.000866 4.050498 0.001 -0.015348 -0.055681 0.00223 4.017543 0.002 +C C31 1 0.94310601 0.30453011 0.54256712 1 -0.021102 -0.001174 3.7548 -0.001 -0.053599 -0.001708 4.030451 -0.001 -0.05054 -0.000865 4.050485 -0.001 -0.015351 -0.055649 -0.002231 4.01754 -0.002 +C C32 1 0.16932391 0.16984746 0.28333614 1 0.340227 -0.003351 3.698823 -0.003 0.313171 -0.00093 3.971425 -0.001 0.328869 -0.001628 3.988646 -0.002 0.218025 0.303206 -0.000361 3.959491 -0.001 +C C33 1 0.83066648 0.83015563 0.71666716 1 0.340399 0.003315 3.698712 0.003 0.313362 0.000932 3.971368 0.001 0.329041 0.001628 3.988586 0.002 0.218114 0.303407 0.000361 3.959441 0.001 +C C34 1 0.95218457 0.37936965 0.15037838 1 -0.017568 0.000615 3.743087 0.001 -0.045541 0.001327 4.011709 0.001 -0.043516 0.000659 4.031914 0.001 -0.007638 -0.047022 0.001669 3.999534 0.002 +C C35 1 0.04779516 0.62062051 0.84963486 1 -0.017514 -0.000613 3.742933 -0.001 -0.045624 -0.001328 4.011523 -0.001 -0.043602 -0.000659 4.031731 -0.001 -0.007657 -0.047058 -0.001669 3.99935 -0.002 +C C36 1 0.05545174 0.46768154 0.16720445 1 0.017262 0.004208 3.674834 0.004 -0.021726 0.002247 3.934709 0.002 -0.018245 0.0019 3.950752 0.002 0.00789 -0.024351 0.00251 3.924977 0.003 +C C37 1 0.94451659 0.53232110 0.83280090 1 0.017206 -0.004205 3.674703 -0.004 -0.02174 -0.002247 3.934578 -0.002 -0.018278 -0.0019 3.950624 -0.002 0.007904 -0.024346 -0.00251 3.924828 -0.003 +C C38 1 0.89907968 0.08906329 0.98993405 1 0.513428 -0.005297 3.922128 -0.009 0.48155 -0.000498 4.222745 -0.003 0.513992 -0.000475 4.22042 -0.003 0.193835 0.458552 -0.000372 4.223031 -0.003 +C C39 1 0.10092460 0.91092790 0.01004492 1 0.513213 0.005293 3.921143 0.009 0.481364 0.000499 4.22175 0.003 0.513805 0.000477 4.219412 0.003 0.19386 0.458339 0.000373 4.22207 0.003 +N N40 1 0.25387872 0.75590551 0.53592637 1 -0.327185 0.002629 3.401168 0.003 -0.266646 0.002339 3.633467 0.003 -0.283384 0.001786 3.64591 0.002 -0.376979 -0.255592 0.002623 3.625545 0.003 +N N41 1 0.74612947 0.24409059 0.46407410 1 -0.327179 -0.002631 3.400993 -0.003 -0.266514 -0.002338 3.633214 -0.003 -0.283255 -0.001786 3.64566 -0.002 -0.376864 -0.25545 -0.002624 3.625272 -0.003 +N N42 1 0.08594727 0.83518734 0.37762933 1 -0.39583 0.067312 3.285492 0.084 -0.35998 0.051283 3.598966 0.067 -0.390335 0.043022 3.614788 0.059 -0.378875 -0.341542 0.054185 3.590195 0.068 +N N43 1 0.91406071 0.16481507 0.62237322 1 -0.395736 -0.067285 3.285516 -0.083 -0.359801 -0.051271 3.598943 -0.067 -0.390135 -0.04301 3.614773 -0.059 -0.378841 -0.341376 -0.054169 3.590201 -0.068 +N N44 1 0.02534693 0.19358837 0.22282656 1 -0.421678 0.062278 3.323607 0.078 -0.38742 0.046091 3.642545 0.062 -0.417712 0.038859 3.660953 0.055 -0.37965 -0.369752 0.047947 3.632576 0.062 +N N45 1 0.97464458 0.80640328 0.77717988 1 -0.421675 -0.062261 3.323438 -0.078 -0.387441 -0.046097 3.642409 -0.062 -0.417717 -0.038863 3.660837 -0.055 -0.379639 -0.369777 -0.047955 3.632443 -0.062 +N N46 1 0.19064748 0.33384629 0.25091629 1 -0.31402 0.001299 3.418055 0.002 -0.250463 0.001258 3.644245 0.002 -0.265918 0.000906 3.656466 0.001 -0.37619 -0.240358 0.001379 3.636403 0.002 +N N47 1 0.80933277 0.66616323 0.74908787 1 -0.314105 -0.001293 3.418156 -0.002 -0.250649 -0.001258 3.644401 -0.002 -0.266059 -0.000906 3.656584 -0.001 -0.376198 -0.240545 -0.00138 3.636565 -0.002 +O O48 1 0.77048872 0.87122581 0.26555629 1 -0.594822 0.070438 2.051948 0.094 -0.567656 0.043848 2.330307 0.064 -0.606553 0.0335 2.321142 0.051 -0.325263 -0.541576 0.049656 2.336716 0.07 +O O49 1 0.22951907 0.12876823 0.73444968 1 -0.594887 -0.07047 2.051602 -0.094 -0.567795 -0.043866 2.329913 -0.064 -0.606681 -0.033513 2.32077 -0.051 -0.325407 -0.541709 -0.049672 2.336329 -0.07 +O O50 1 0.56180774 0.13033972 0.33910910 1 -0.648057 -0.000318 1.941322 0.0 -0.606844 -0.000599 2.170953 0.0 -0.630503 -0.000985 2.157617 -0.001 -0.324219 -0.590169 -0.000348 2.179991 0.0 +O O51 1 0.43821028 0.86968308 0.66087442 1 -0.648049 0.000327 1.941599 0.0 -0.606783 0.000599 2.171112 0.0 -0.630441 0.000987 2.157781 0.001 -0.324182 -0.590103 0.000349 2.180151 0.0 +O O52 1 0.80659933 0.13542919 0.07934008 1 -0.513972 0.097558 2.062559 0.129 -0.500864 0.061666 2.327089 0.089 -0.544265 0.046421 2.320769 0.071 -0.314909 -0.469034 0.06826 2.330234 0.095 +O O53 1 0.19342313 0.86453965 0.92063334 1 -0.513704 -0.097583 2.061276 -0.13 -0.500652 -0.061689 2.325827 -0.089 -0.544041 -0.046443 2.319523 -0.071 -0.314896 -0.468814 -0.068282 2.328979 -0.095 +O O54 1 0.16099668 0.82186999 0.11206232 1 -0.561554 -0.013822 1.997323 -0.017 -0.542415 -0.004803 2.237087 -0.006 -0.572464 -0.002209 2.22629 -0.002 -0.321376 -0.517727 -0.008015 2.242721 -0.01 +O O55 1 0.83901028 0.17814703 0.88791117 1 -0.561548 0.01385 1.997023 0.017 -0.54242 0.004809 2.236794 0.006 -0.572462 0.002211 2.226016 0.002 -0.321302 -0.517736 0.008026 2.242414 0.01 diff --git a/qmof_database/relaxed_structures/qmof-20d767e.cif b/qmof_database/relaxed_structures/qmof-20d767e.cif new file mode 100644 index 0000000000000000000000000000000000000000..925a06e9228467e3f625ef21ca6bfa5944191353 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-20d767e.cif @@ -0,0 +1,81 @@ +# generated using pymatgen +data_NiH9C8NO6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.48902431 +_cell_length_b 7.92367452 +_cell_length_c 10.26852873 +_cell_angle_alpha 114.41132589 +_cell_angle_beta 101.51464327 +_cell_angle_gamma 99.16035233 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NiH9C8NO6 +_chemical_formula_sum 'Ni2 H18 C16 N2 O12' +_cell_volume 453.48721153 +_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 +Ni Ni0 1 0.20011559 0.24912167 0.30406842 1 0.590834 0.831766 -0.03497 2.276651 -0.019 +Ni Ni1 1 0.79995049 0.75128971 0.69575284 1 0.591455 0.829042 0.035585 2.288523 0.02 +H H2 1 0.39801423 0.61593219 0.43314706 1 0.29846 0.388818 0.000853 0.950303 0.001 +H H3 1 0.60345945 0.38606613 0.56621400 1 0.299157 0.388865 -0.00086 0.94994 -0.001 +H H4 1 0.13867376 0.59185086 0.37531482 1 0.307506 0.39969 0.000313 0.922391 0.0 +H H5 1 0.86284318 0.41182536 0.62545693 1 0.308958 0.399655 -0.000281 0.922839 0.0 +H H6 1 0.90644356 0.22661798 0.42314438 1 0.288522 0.36871 -0.000123 0.979699 0.0 +H H7 1 0.09961080 0.77960658 0.58100248 1 0.288775 0.369366 0.000127 0.977515 0.0 +H H8 1 0.75856148 0.25399519 0.29209458 1 0.294873 0.400837 0.000976 0.92827 0.001 +H H9 1 0.24396854 0.74784096 0.71073034 1 0.293368 0.399257 -0.00094 0.932949 -0.001 +H H10 1 0.93134622 0.07858641 0.72544865 1 0.303919 0.296605 -1.3e-05 0.950744 0.0 +H H11 1 0.06818854 0.92075811 0.27509727 1 0.302703 0.295738 1.5e-05 0.954329 0.0 +H H12 1 0.98370816 0.09208952 0.89620947 1 0.296706 0.299684 -0.000452 0.979069 0.0 +H H13 1 0.01503051 0.90696250 0.10415334 1 0.296065 0.29833 0.000401 0.978381 0.0 +H H14 1 0.19971869 0.34475720 0.88298084 1 0.11047 0.112702 -0.000405 1.010554 0.0 +H H15 1 0.80017410 0.65487701 0.11643116 1 0.110302 0.113022 0.000409 1.010231 0.0 +H H16 1 0.60699889 0.12269639 0.60598887 1 0.109736 0.117352 -0.000268 1.027633 0.0 +H H17 1 0.39705356 0.88159834 0.39548258 1 0.110452 0.118379 0.000262 1.027237 0.0 +H H18 1 0.72758281 0.14291185 0.04013375 1 0.115486 0.133609 1.6e-05 1.000885 0.0 +H H19 1 0.26473802 0.84729560 0.95655003 1 0.114808 0.133928 -8e-06 1.001117 0.0 +C C20 1 0.38152245 0.26753866 0.10795853 1 0.204333 0.551566 -0.000583 4.198022 0.0 +C C21 1 0.61394030 0.72786042 0.88972028 1 0.2033 0.550534 0.000567 4.20023 0.0 +C C22 1 0.45531177 0.24539561 0.97492726 1 -0.014456 -0.017009 0.003914 4.007043 0.005 +C C23 1 0.54143371 0.75037382 0.02342199 1 -0.013543 -0.016134 -0.003808 4.002692 -0.004 +C C24 1 0.33479074 0.28146836 0.86486317 1 -0.082432 -0.123606 -0.013845 3.961415 -0.01 +C C25 1 0.66474325 0.71756366 0.13453378 1 -0.083401 -0.125116 0.013541 3.961816 0.01 +C C26 1 0.38850493 0.23719904 0.73170054 1 -0.018524 -0.027799 -0.001419 4.001975 -0.001 +C C27 1 0.61319011 0.76433846 0.26861278 1 -0.018152 -0.027005 0.00132 4.001335 0.001 +C C28 1 0.24644500 0.25531655 0.60649654 1 0.224417 0.596994 -0.001036 4.14607 0.001 +C C29 1 0.75693481 0.74865723 0.39448839 1 0.222533 0.595355 0.000965 4.145258 -0.001 +C C30 1 0.56620653 0.16099458 0.71053232 1 -0.08274 -0.182472 -0.011839 3.900587 -0.009 +C C31 1 0.43543936 0.84040707 0.28993781 1 -0.082914 -0.183032 0.011632 3.901052 0.009 +C C32 1 0.68876642 0.12786859 0.82127396 1 0.090716 0.283009 0.002046 4.005428 0.003 +C C33 1 0.30972898 0.87000588 0.17813177 1 0.091477 0.284825 -0.001979 4.00533 -0.003 +C C34 1 0.63438266 0.17130159 0.95440776 1 -0.07754 -0.170124 -0.011986 3.865187 -0.009 +C C35 1 0.36119337 0.82291216 0.04362888 1 -0.07826 -0.173498 0.01184 3.860252 0.009 +N N36 1 0.86323288 0.04305332 0.79588960 1 -0.604765 -0.592376 -0.032024 3.490837 -0.029 +N N37 1 0.13584090 0.95543543 0.20406311 1 -0.602637 -0.592166 0.032567 3.485278 0.03 +O O38 1 0.17501612 0.24209045 0.09310880 1 -0.303291 -0.533093 -0.056537 2.247753 -0.059 +O O39 1 0.82067604 0.75534810 0.90461580 1 -0.302999 -0.533227 0.054692 2.249908 0.057 +O O40 1 0.51373463 0.29946281 0.22999773 1 -0.294102 -0.536143 0.022887 2.253156 0.024 +O O41 1 0.48096545 0.69467485 0.76769392 1 -0.294072 -0.537177 -0.020694 2.25873 -0.022 +O O42 1 0.04988615 0.25462729 0.60240085 1 -0.309458 -0.552762 -0.000353 2.176244 -0.001 +O O43 1 0.95426271 0.75213041 0.39944146 1 -0.30938 -0.552845 0.000331 2.173704 0.0 +O O44 1 0.33541871 0.25940682 0.50583681 1 -0.300167 -0.541058 -0.052825 2.395455 -0.056 +O O45 1 0.66771738 0.74279484 0.49460671 1 -0.297735 -0.538203 0.051423 2.394445 0.055 +O O46 1 0.24812385 0.53586860 0.41111143 1 -0.567145 -0.741816 0.023348 2.237437 0.023 +O O47 1 0.75317180 0.46625160 0.58789252 1 -0.56812 -0.7389 -0.023275 2.246725 -0.023 +O O48 1 0.87197493 0.19169200 0.31523976 1 -0.58156 -0.759505 0.029989 2.158543 0.031 +O O49 1 0.13126049 0.81128656 0.68807346 1 -0.581937 -0.762574 -0.029498 2.158133 -0.031 diff --git a/qmof_database/relaxed_structures/qmof-22c6575.cif b/qmof_database/relaxed_structures/qmof-22c6575.cif new file mode 100644 index 0000000000000000000000000000000000000000..dc7a12159c482491b59930aafeaf73cb69e02a26 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-22c6575.cif @@ -0,0 +1,93 @@ +# generated using pymatgen +data_CuSiH16C24N4(O4F3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.14865810 +_cell_length_b 13.71122773 +_cell_length_c 13.71126637 +_cell_angle_alpha 90.00109925 +_cell_angle_beta 89.99887922 +_cell_angle_gamma 89.99902547 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuSiH16C24N4(O4F3)2 +_chemical_formula_sum 'Cu1 Si1 H16 C24 N4 O8 F6' +_cell_volume 1531.93383373 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.50002123 0.49998605 0.50000021 1 1.088861 0.56718 0.784879 0.695478 0.730686 2.255669 0.565 +Si Si1 1 0.00002603 0.49999285 0.50000311 1 3.171955 -0.000169 0.244364 1.718152 -0.00029 3.948838 0.0 +H H2 1 0.24260108 0.65479619 0.49999151 1 0.217755 0.002599 0.128542 0.143437 0.00124 1.027141 0.002 +H H3 1 0.75742082 0.65480390 0.49998634 1 0.217633 0.002598 0.12855 0.143336 0.00124 1.027308 0.002 +H H4 1 0.24261429 0.34518278 0.49995937 1 0.21729 0.002598 0.128455 0.143201 0.00124 1.027194 0.002 +H H5 1 0.75743402 0.34516278 0.50009788 1 0.218606 0.002595 0.128455 0.143038 0.00124 1.027494 0.002 +H H6 1 0.24260329 0.50001431 0.65481380 1 0.217354 0.002599 0.12849 0.14318 0.00124 1.027165 0.002 +H H7 1 0.75742548 0.50001692 0.65481374 1 0.217687 0.002597 0.128527 0.14325 0.00124 1.027423 0.002 +H H8 1 0.24260840 0.50003176 0.34519251 1 0.217335 0.002599 0.128499 0.143208 0.00124 1.027161 0.002 +H H9 1 0.75742813 0.49990819 0.34517567 1 0.218434 0.002595 0.128507 0.143106 0.00124 1.027407 0.002 +H H10 1 0.77797617 0.91386959 0.49998652 1 0.590299 0.000481 0.318706 0.332315 0.000351 0.929481 0.0 +H H11 1 0.22199383 0.91385697 0.50005319 1 0.590559 0.000481 0.318863 0.332574 0.000351 0.92943 0.0 +H H12 1 0.77799218 0.08609908 0.50013684 1 0.5908 0.00048 0.319025 0.332853 0.000351 0.92861 0.0 +H H13 1 0.22202580 0.08611782 0.49992783 1 0.590399 0.00048 0.318768 0.33239 0.000351 0.929207 0.0 +H H14 1 0.77799269 0.50002878 0.91387649 1 0.590242 0.000481 0.318753 0.332477 0.000351 0.929274 0.0 +H H15 1 0.22201649 0.49996730 0.91388044 1 0.590178 0.000481 0.318735 0.332484 0.000351 0.929277 0.0 +H H16 1 0.77798671 0.49988300 0.08610976 1 0.59092 0.00048 0.319019 0.332917 0.000351 0.92869 0.0 +H H17 1 0.22201910 0.50007240 0.08613195 1 0.590644 0.00048 0.31885 0.332589 0.000351 0.929192 0.0 +C C18 1 0.35582400 0.69701359 0.49999564 1 0.583509 -0.001401 0.031937 -0.057606 -0.00148 3.880321 -0.001 +C C19 1 0.35151380 0.79869233 0.50000904 1 0.471477 0.005978 0.0984 0.266752 0.003894 4.050875 0.005 +C C20 1 0.49999512 0.85226814 0.50001088 1 0.181773 -0.002947 -0.030114 -0.121815 -0.003355 4.174353 -0.002 +C C21 1 0.64848540 0.79869672 0.50000440 1 0.471345 0.005977 0.098424 0.266778 0.003894 4.050902 0.005 +C C22 1 0.64419418 0.69702022 0.49999397 1 0.583795 -0.001399 0.032021 -0.057325 -0.001479 3.880317 -0.001 +C C23 1 0.49999114 0.95514004 0.50002208 1 -0.191932 -0.001084 -0.044528 -0.107537 -0.001214 4.213849 -0.001 +C C24 1 0.50000224 0.04483425 0.50003304 1 -0.426134 -0.001083 -0.04435 -0.107233 -0.001214 4.213925 -0.001 +C C25 1 0.50001544 0.14770177 0.50003111 1 0.181793 -0.002946 -0.030331 -0.12207 -0.003355 4.174933 -0.002 +C C26 1 0.35153252 0.20127974 0.49999091 1 0.470845 0.005977 0.098732 0.267043 0.003893 4.050144 0.005 +C C27 1 0.35583847 0.30295844 0.49999113 1 0.584671 -0.001404 0.031862 -0.057592 -0.001479 3.879429 -0.001 +C C28 1 0.64420619 0.30294902 0.50006020 1 0.583103 -0.001398 0.031774 -0.057619 -0.001479 3.879264 -0.001 +C C29 1 0.64849553 0.20127028 0.50006431 1 0.469968 0.005977 0.09901 0.267441 0.003892 4.049726 0.005 +C C30 1 0.35582860 0.50001489 0.69703536 1 0.584395 -0.001403 0.031993 -0.057442 -0.001478 3.880042 -0.001 +C C31 1 0.35152805 0.50000714 0.79871089 1 0.470765 0.005977 0.098503 0.266948 0.003893 4.05071 0.005 +C C32 1 0.50001051 0.50000255 0.85228277 1 0.182054 -0.002946 -0.030173 -0.121797 -0.003356 4.174773 -0.002 +C C33 1 0.64849228 0.50000715 0.79870844 1 0.470737 0.005976 0.098515 0.266875 0.003893 4.050445 0.005 +C C34 1 0.64419878 0.50001276 0.69703296 1 0.583876 -0.001401 0.031984 -0.057353 -0.00148 3.880018 -0.001 +C C35 1 0.50000759 0.49999625 0.95514708 1 -0.190978 -0.001084 -0.044575 -0.107445 -0.001215 4.21369 -0.001 +C C36 1 0.50000052 0.49998970 0.04485042 1 -0.426268 -0.001083 -0.044375 -0.107432 -0.001215 4.213911 -0.001 +C C37 1 0.50000741 0.49998413 0.14771327 1 0.18177 -0.002946 -0.03021 -0.121969 -0.003355 4.174981 -0.002 +C C38 1 0.35152809 0.50001307 0.20129708 1 0.471029 0.005977 0.098492 0.266878 0.003893 4.050682 0.005 +C C39 1 0.35583387 0.50000673 0.30297256 1 0.584207 -0.001402 0.031963 -0.057339 -0.001479 3.88019 -0.001 +C C40 1 0.64420037 0.49994553 0.30296068 1 0.583152 -0.001399 0.031952 -0.057192 -0.001479 3.879447 -0.001 +C C41 1 0.64848987 0.49994745 0.20128368 1 0.47023 0.005976 0.098674 0.266969 0.003892 4.050392 0.005 +N N42 1 0.50001165 0.64927975 0.49998997 1 -1.229628 0.09499 -0.326251 -0.16262 0.063284 3.653213 0.083 +N N43 1 0.50002346 0.35069672 0.50002576 1 -1.229245 0.094959 -0.326062 -0.162323 0.063259 3.653123 0.083 +N N44 1 0.50001141 0.50001519 0.64929276 1 -1.229297 0.094986 -0.326083 -0.162381 0.063277 3.653055 0.083 +N N45 1 0.50001633 0.49997367 0.35070765 1 -1.229605 0.094967 -0.326061 -0.162528 0.063266 3.653203 0.083 +O O46 1 0.79682817 0.84355997 0.50000762 1 -1.091609 0.001303 -0.327736 -0.385894 0.000684 2.281452 0.001 +O O47 1 0.20316110 0.84354607 0.50002054 1 -1.095484 0.001306 -0.327852 -0.386082 0.000684 2.281551 0.001 +O O48 1 0.79684209 0.15640925 0.50010896 1 -1.095472 0.001307 -0.328269 -0.386544 0.000684 2.280824 0.001 +O O49 1 0.20317748 0.15642817 0.49994612 1 -1.091619 0.001303 -0.327831 -0.38591 0.000684 2.280963 0.001 +O O50 1 0.79684235 0.50000832 0.84356631 1 -1.095468 0.001307 -0.327875 -0.386195 0.000684 2.281002 0.001 +O O51 1 0.20317282 0.50000099 0.84357048 1 -1.091515 0.001303 -0.327772 -0.386133 0.000684 2.281041 0.001 +O O52 1 0.79683651 0.49990036 0.15642045 1 -1.095655 0.001306 -0.328203 -0.386541 0.000684 2.280886 0.001 +O O53 1 0.20317066 0.50005202 0.15644139 1 -1.091766 0.001303 -0.327893 -0.386137 0.000684 2.281042 0.001 +F F54 1 0.21533632 0.49997284 0.50001134 1 -0.83714 -0.001597 -0.206928 -0.536624 -0.001699 1.310369 -0.001 +F F55 1 0.78472332 0.49999269 0.49998397 1 -0.837584 -0.001598 -0.207027 -0.536748 -0.0017 1.310184 -0.001 +F F56 1 0.00005807 0.58790098 0.41211272 1 -0.828681 0.000183 -0.252952 -0.54161 0.00017 1.060068 0.0 +F F57 1 0.00000011 0.41210586 0.58790953 1 -0.828829 0.000183 -0.252899 -0.541543 0.00017 1.059986 0.0 +F F58 1 0.00002695 0.58789902 0.58789663 1 -0.828748 0.000183 -0.252933 -0.541592 0.00017 1.060022 0.0 +F F59 1 0.00004228 0.41209907 0.41209572 1 -0.828801 0.000183 -0.252941 -0.541499 0.00017 1.060039 0.0 diff --git a/qmof_database/relaxed_structures/qmof-26b83f7.cif b/qmof_database/relaxed_structures/qmof-26b83f7.cif new file mode 100644 index 0000000000000000000000000000000000000000..d3b61d0b0e9014d0182d578a4b780a3ab29330e1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-26b83f7.cif @@ -0,0 +1,103 @@ +# generated using pymatgen +data_LiH4C7O2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.98838139 +_cell_length_b 8.45025426 +_cell_length_c 12.82488176 +_cell_angle_alpha 97.47668612 +_cell_angle_beta 90.00222691 +_cell_angle_gamma 90.00056205 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural LiH4C7O2 +_chemical_formula_sum 'Li4 H16 C28 O8' +_cell_volume 536.01209684 +_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 0.59717536 0.35258105 0.49520654 1 0 0.866594 0 0.387262 0 0 0.830438 0 0.487083 0 0 0.839195 0 0.471012 0 0 0.530868 0.824068 0 0.498537 0 +Li Li1 1 0.09717038 0.14742017 0.50479264 1 0 0.866563 0 0.387334 0 0 0.830401 0 0.487173 0 0 0.839157 0 0.471098 0 0 0.53083 0.82403 0 0.498627 0 +Li Li2 1 0.40280848 0.64741403 0.50479331 1 0 0.866572 0 0.387285 0 0 0.830442 0 0.487078 0 0 0.839182 0 0.471011 0 0 0.530862 0.824076 0 0.49853 0 +Li Li3 1 0.90282149 0.85258446 0.49520802 1 0 0.866571 0 0.387312 0 0 0.830418 0 0.487134 0 0 0.83917 0 0.47106 0 0 0.530835 0.82405 0 0.498587 0 +H H4 1 0.39764835 0.57841344 0.27451817 1 0 0.100278 0 0.974581 0 0 0.107319 0 1.041325 0 0 0.110371 0 1.039791 0 0 0.11351 0.105232 0 1.042125 0 +H H5 1 0.89762956 0.92158023 0.72548501 1 0 0.100236 0 0.974485 0 0 0.107223 0 1.041313 0 0 0.110264 0 1.039816 0 0 0.113485 0.105127 0 1.042128 0 +H H6 1 0.60235554 0.42157686 0.72547816 1 0 0.100251 0 0.974546 0 0 0.107294 0 1.041297 0 0 0.110343 0 1.039771 0 0 0.113498 0.105204 0 1.042102 0 +H H7 1 0.10237433 0.07841844 0.27451826 1 0 0.10026 0 0.974479 0 0 0.107269 0 1.041274 0 0 0.110313 0 1.039774 0 0 0.113489 0.105173 0 1.042089 0 +H H8 1 0.36048126 0.63344307 0.09274700 1 0 0.084658 0 0.995887 0 0 0.095155 0 1.059446 0 0 0.097269 0 1.060339 0 0 0.095557 0.093567 0 1.059302 0 +H H9 1 0.86046192 0.86656578 0.90725846 1 0 0.084685 0 0.996026 0 0 0.095177 0 1.059586 0 0 0.097291 0 1.060478 0 0 0.095562 0.093584 0 1.059448 0 +H H10 1 0.63952063 0.36655916 0.90725033 1 0 0.084695 0 0.99591 0 0 0.095189 0 1.05946 0 0 0.097303 0 1.060353 0 0 0.095585 0.093601 0 1.059316 0 +H H11 1 0.13954397 0.13343409 0.09274647 1 0 0.084685 0 0.996028 0 0 0.095212 0 1.05954 0 0 0.097327 0 1.06043 0 0 0.095577 0.093622 0 1.059399 0 +H H12 1 0.65646871 0.33288646 0.05294901 1 0 0.08769 0 0.982435 0 0 0.098149 0 1.045987 0 0 0.100608 0 1.046002 0 0 0.097009 0.096388 0 1.046173 0 +H H13 1 0.15646259 0.16712245 0.94704548 1 0 0.087543 0 0.982282 0 0 0.098056 0 1.045825 0 0 0.100515 0 1.04584 0 0 0.096955 0.096294 0 1.046011 0 +H H14 1 0.34352316 0.66712651 0.94704768 1 0 0.08766 0 0.982504 0 0 0.098159 0 1.046005 0 0 0.10062 0 1.046019 0 0 0.096996 0.096398 0 1.04619 0 +H H15 1 0.84354732 0.83287981 0.05295966 1 0 0.087564 0 0.982348 0 0 0.098111 0 1.045839 0 0 0.10057 0 1.045854 0 0 0.096965 0.09635 0 1.046027 0 +H H16 1 0.69396269 0.28355262 0.23639538 1 0 0.101575 0 0.948748 0 0 0.109907 0 1.012637 0 0 0.112567 0 1.012196 0 0 0.110979 0.107642 0 1.013848 0 +H H17 1 0.19395485 0.21643874 0.76359819 1 0 0.101613 0 0.948996 0 0 0.109913 0 1.012895 0 0 0.112594 0 1.012429 0 0 0.110938 0.107648 0 1.014105 0 +H H18 1 0.30604120 0.71644482 0.76359688 1 0 0.10157 0 0.948744 0 0 0.109895 0 1.012646 0 0 0.112555 0 1.012205 0 0 0.110914 0.107632 0 1.013853 0 +H H19 1 0.80606107 0.78356710 0.23640725 1 0 0.101663 0 0.948888 0 0 0.109857 0 1.0129 0 0 0.11254 0 1.012432 0 0 0.110916 0.107597 0 1.014103 0 +C C20 1 0.09233456 0.38706802 0.37700437 1 0 0.723464 0 3.880449 0 0 0.677771 0 4.173137 0 0 0.71174 0 4.160993 0 0 0.249304 0.654923 0 4.180366 0 +C C21 1 0.59228457 0.11294150 0.62299388 1 0 0.723403 0 3.880344 0 0 0.677799 0 4.172927 0 0 0.71177 0 4.160784 0 0 0.249453 0.654947 0 4.180154 0 +C C22 1 0.90765930 0.61292943 0.62299100 1 0 0.723579 0 3.880403 0 0 0.677934 0 4.173015 0 0 0.711902 0 4.160871 0 0 0.249383 0.655085 0 4.180246 0 +C C23 1 0.40771331 0.88706075 0.37700970 1 0 0.723746 0 3.880031 0 0 0.677986 0 4.172823 0 0 0.711957 0 4.160677 0 0 0.249506 0.655133 0 4.180056 0 +C C24 1 0.04823694 0.42827089 0.26844539 1 0 -0.087071 0 3.739703 0 0 -0.064056 0 3.968942 0 0 -0.072897 0 3.991874 0 0 -0.008733 -0.058195 0 3.953136 0 +C C25 1 0.54823737 0.07169884 0.73154963 1 0 -0.086794 0 3.739247 0 0 -0.063726 0 3.968364 0 0 -0.072567 0 3.991302 0 0 -0.008589 -0.057866 0 3.952553 0 +C C26 1 0.95176093 0.57172417 0.73154901 1 0 -0.087069 0 3.739551 0 0 -0.064088 0 3.968807 0 0 -0.072929 0 3.991736 0 0 -0.008727 -0.058228 0 3.953001 0 +C C27 1 0.45177655 0.92829983 0.26845521 1 0 -0.087059 0 3.739452 0 0 -0.063925 0 3.968604 0 0 -0.072768 0 3.991543 0 0 -0.008729 -0.058066 0 3.952796 0 +C C28 1 0.23239951 0.52747984 0.22586360 1 0 -0.058455 0 3.73823 0 0 -0.081957 0 3.984721 0 0 -0.081332 0 4.005889 0 0 -0.073656 -0.081301 0 3.969726 0 +C C29 1 0.73235435 0.97252184 0.77413545 1 0 -0.058393 0 3.738539 0 0 -0.081897 0 3.985076 0 0 -0.081278 0 4.006242 0 0 -0.073718 -0.081242 0 3.970075 0 +C C30 1 0.76760839 0.47251523 0.77413392 1 0 -0.058362 0 3.738257 0 0 -0.081857 0 3.984728 0 0 -0.081232 0 4.005895 0 0 -0.073666 -0.081203 0 3.969735 0 +C C31 1 0.26765555 0.02747444 0.22586763 1 0 -0.058398 0 3.738636 0 0 -0.081924 0 3.98518 0 0 -0.081305 0 4.006347 0 0 -0.073698 -0.081269 0 3.970179 0 +C C32 1 0.21124736 0.55653215 0.12217816 1 0 -0.114791 0 3.735518 0 0 -0.131186 0 3.981327 0 0 -0.135791 0 4.003609 0 0 -0.089645 -0.128605 0 3.966603 0 +C C33 1 0.71125432 0.94346099 0.87782297 1 0 -0.114675 0 3.734712 0 0 -0.131072 0 3.980537 0 0 -0.135669 0 4.002807 0 0 -0.089511 -0.128491 0 3.965816 0 +C C34 1 0.78875252 0.44346530 0.87781722 1 0 -0.114813 0 3.735489 0 0 -0.131193 0 3.981273 0 0 -0.135797 0 4.003556 0 0 -0.089613 -0.128611 0 3.966547 0 +C C35 1 0.28875358 0.05653887 0.12218040 1 0 -0.114692 0 3.734762 0 0 -0.131123 0 3.980607 0 0 -0.135722 0 4.00288 0 0 -0.089581 -0.128543 0 3.965886 0 +C C36 1 0.00728753 0.48639839 0.05586391 1 0 0.052803 0 3.761378 0 0 0.066168 0 3.993989 0 0 0.06788 0 4.016075 0 0 -0.005213 0.065134 0 3.978804 0 +C C37 1 0.50725640 0.01360917 0.94413836 1 0 0.052591 0 3.76141 0 0 0.065949 0 3.994067 0 0 0.06766 0 4.016152 0 0 -0.005426 0.064916 0 3.978877 0 +C C38 1 0.99271435 0.51360503 0.94413197 1 0 0.052786 0 3.761345 0 0 0.066133 0 3.993965 0 0 0.067845 0 4.016051 0 0 -0.005272 0.0651 0 3.978778 0 +C C39 1 0.49275351 0.98639070 0.05586735 1 0 0.0527 0 3.761505 0 0 0.066076 0 3.994144 0 0 0.067786 0 4.016232 0 0 -0.005312 0.065043 0 3.978954 0 +C C40 1 0.82005165 0.38902171 0.10022339 1 0 -0.123921 0 3.72558 0 0 -0.141204 0 3.974836 0 0 -0.145316 0 3.995175 0 0 -0.090895 -0.138057 0 3.961087 0 +C C41 1 0.32005592 0.11096365 0.89977234 1 0 -0.123697 0 3.726024 0 0 -0.141022 0 3.97526 0 0 -0.145135 0 3.995611 0 0 -0.090808 -0.137872 0 3.961507 0 +C C42 1 0.17994422 0.61098290 0.89977181 1 0 -0.123922 0 3.725624 0 0 -0.141236 0 3.974875 0 0 -0.145349 0 3.995213 0 0 -0.090921 -0.138087 0 3.961123 0 +C C43 1 0.67995198 0.88903740 0.10023036 1 0 -0.123979 0 3.726145 0 0 -0.141317 0 3.975331 0 0 -0.145431 0 3.995681 0 0 -0.090973 -0.138169 0 3.961582 0 +C C44 1 0.83904883 0.36090786 0.20447300 1 0 -0.046224 0 3.721684 0 0 -0.06768 0 3.967995 0 0 -0.066394 0 3.987759 0 0 -0.069941 -0.068992 0 3.955412 0 +C C45 1 0.33900692 0.13908841 0.79552159 1 0 -0.046445 0 3.721258 0 0 -0.067891 0 3.967589 0 0 -0.066621 0 3.987344 0 0 -0.069914 -0.069206 0 3.955012 0 +C C46 1 0.16095106 0.63909078 0.79552169 1 0 -0.046257 0 3.721505 0 0 -0.067696 0 3.96781 0 0 -0.06641 0 3.987573 0 0 -0.069821 -0.069007 0 3.955225 0 +C C47 1 0.66100700 0.86091145 0.20448257 1 0 -0.046275 0 3.721107 0 0 -0.067648 0 3.967419 0 0 -0.066378 0 3.987172 0 0 -0.069742 -0.068964 0 3.954843 0 +O O48 1 0.30282254 0.44167738 0.42541664 1 0 -0.799364 0 1.989932 0 0 -0.753904 0 2.235883 0 0 -0.774039 0 2.220056 0 0 -0.436413 -0.740018 0 2.246181 0 +O O49 1 0.80284499 0.05831619 0.57458264 1 0 -0.799709 0 1.988829 0 0 -0.754266 0 2.234721 0 0 -0.774415 0 2.218903 0 0 -0.436702 -0.74037 0 2.245014 0 +O O50 1 0.69715729 0.55831412 0.57458292 1 0 -0.799511 0 1.989814 0 0 -0.754062 0 2.235726 0 0 -0.774196 0 2.2199 0 0 -0.436506 -0.740172 0 2.246027 0 +O O51 1 0.19715088 0.94168725 0.42541792 1 0 -0.799762 0 1.988781 0 0 -0.754272 0 2.234747 0 0 -0.774421 0 2.218925 0 0 -0.436672 -0.740375 0 2.245043 0 +O O52 1 0.92724185 0.29396235 0.41507094 1 0 -0.787236 0 1.937967 0 0 -0.744928 0 2.180527 0 0 -0.763861 0 2.163229 0 0 -0.422708 -0.731786 0 2.191878 0 +O O53 1 0.42725991 0.20602401 0.58492647 1 0 -0.786915 0 1.938949 0 0 -0.744659 0 2.18153 0 0 -0.763584 0 2.164224 0 0 -0.422583 -0.731525 0 2.192886 0 +O O54 1 0.07273598 0.70603510 0.58492209 1 0 -0.787163 0 1.937977 0 0 -0.744882 0 2.180529 0 0 -0.763805 0 2.16322 0 0 -0.42268 -0.731742 0 2.191885 0 +O O55 1 0.57272594 0.79397467 0.41507993 1 0 -0.787043 0 1.938849 0 0 -0.744733 0 2.181477 0 0 -0.763651 0 2.164167 0 0 -0.42261 -0.7316 0 2.192837 0 diff --git a/qmof_database/relaxed_structures/qmof-2855399.cif b/qmof_database/relaxed_structures/qmof-2855399.cif new file mode 100644 index 0000000000000000000000000000000000000000..1e0778bbaf4036bd586db2146cf4308d62d80ceb --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-2855399.cif @@ -0,0 +1,153 @@ +# generated using pymatgen +data_Zn3H17(C7O3)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 18.57578012 +_cell_length_b 18.93850207 +_cell_length_c 18.80430026 +_cell_angle_alpha 109.87567941 +_cell_angle_beta 109.06150931 +_cell_angle_gamma 109.30638289 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn3H17(C7O3)4 +_chemical_formula_sum 'Zn6 H34 C56 O24' +_cell_volume 5102.92206336 +_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 0.50201575 0.93783714 0.93628178 1 1.303726 0 0.715944 0.940947 0 2.183566 0 +Zn Zn1 1 0.50835368 0.06088245 0.06746609 1 1.302771 0 0.715794 0.947054 0 2.138826 0 +Zn Zn2 1 0.06340476 0.06219771 0.50399966 1 1.308933 0 0.717565 0.946296 0 2.168794 0 +Zn Zn3 1 0.93455754 0.93809470 0.49913459 1 1.30522 0 0.717106 0.948811 0 2.14307 0 +Zn Zn4 1 0.06495311 0.50449542 0.06628911 1 1.307211 0 0.717439 0.945011 0 2.15606 0 +Zn Zn5 1 0.93755867 0.49979733 0.94053945 1 1.303641 0 0.717147 0.945003 0 2.146395 0 +H H6 1 0.91126070 0.14070638 0.32111394 1 0.124728 0 0.115373 0.114157 0 0.967459 0 +H H7 1 0.90536944 0.38765406 0.18229354 1 0.076884 0 0.106612 0.111369 0 0.989037 0 +H H8 1 0.71366096 0.25644251 0.83908865 1 0.05416 0 0.097495 0.109375 0 0.982447 0 +H H9 1 0.78564917 0.95637328 0.27187571 1 0.091114 0 0.111688 0.129661 0 0.98281 0 +H H10 1 0.76475573 0.19142642 0.83855083 1 0.04663 0 0.09577 0.103395 0 0.989163 0 +H H11 1 0.58763683 0.14648149 0.83437192 1 0.065407 0 0.097238 0.105589 0 0.983565 0 +H H12 1 0.63951059 0.08234484 0.83543914 1 0.05851 0 0.099205 0.111529 0 0.979374 0 +H H13 1 0.82439054 0.09796533 0.62627427 1 0.070142 0 0.107073 0.112083 0 0.989046 0 +H H14 1 0.82782173 0.22430633 0.72909273 1 0.089134 0 0.104771 0.107135 0 1.000839 0 +H H15 1 0.16887675 0.42115445 0.84630558 1 0.027225 0 0.094573 0.09924 0 0.99434 0 +H H16 1 0.17840613 0.37496473 0.91501654 1 0.061202 0 0.099213 0.111041 0 0.979411 0 +H H17 1 0.21668845 0.73388551 0.82513232 1 0.028373 0 0.095627 0.102424 0 0.994987 0 +H H18 1 0.16287347 0.29673939 0.73368562 1 0.061594 0 0.097589 0.108842 0 0.981438 0 +H H19 1 0.17455413 0.25163625 0.80320824 1 0.043255 0 0.097854 0.106759 0 0.981175 0 +H H20 1 0.82413599 0.72011742 0.22631879 1 0.084334 0 0.106751 0.111952 0 0.989891 0 +H H21 1 0.76053078 0.11720172 0.22623450 1 0.096618 0 0.112661 0.112641 0 0.974009 0 +H H22 1 0.82142125 0.61967895 0.09837519 1 0.071138 0 0.107565 0.112555 0 0.988255 0 +H H23 1 0.16539146 0.74273776 0.29178400 1 0.0467 0 0.097598 0.10921 0 0.980542 0 +H H24 1 0.16953338 0.81048062 0.24472810 1 0.050833 0 0.095655 0.102675 0 0.990416 0 +H H25 1 0.16994944 0.85197752 0.41808975 1 0.038308 0 0.095942 0.102123 0 0.986618 0 +H H26 1 0.17201949 0.91868221 0.37005074 1 0.059179 0 0.099246 0.111246 0 0.978375 0 +H H27 1 0.72882046 0.93476656 0.11842456 1 0.089124 0 0.114091 0.1346 0 0.980469 0 +H H28 1 0.39859169 0.13351782 0.86819742 1 0.088049 0 0.106202 0.11171 0 0.98806 0 +H H29 1 0.37369463 0.90644039 0.17267530 1 0.115629 0 0.107303 0.112473 0 0.989719 0 +H H30 1 0.26950527 0.78252986 0.17052982 1 0.080185 0 0.104 0.105038 0 1.003532 0 +H H31 1 0.17542950 0.57136989 0.84300246 1 0.022765 0 0.094709 0.099221 0 0.99513 0 +H H32 1 0.10233654 0.61291671 0.82140065 1 0.076667 0 0.099176 0.110454 0 0.979363 0 +H H33 1 0.29062344 0.69400442 0.84965783 1 0.064934 0 0.098822 0.11039 0 0.980344 0 +H H34 1 0.29394630 0.14468272 0.75663733 1 0.090383 0 0.105095 0.108829 0 0.994659 0 +H H35 1 0.06516928 0.80827154 0.61080765 1 0.05488 0 0.099433 0.111076 0 0.978767 0 +H H36 1 0.11800110 0.80078957 0.54677563 1 0.055615 0 0.096375 0.103096 0 0.986723 0 +H H37 1 0.17698893 0.79580850 0.71729751 1 0.048833 0 0.094954 0.099343 0 0.994726 0 +H H38 1 0.23107581 0.79000350 0.65431437 1 0.064263 0 0.097947 0.107685 0 0.981964 0 +H H39 1 0.77689680 0.28614094 0.17843022 1 0.068533 0 0.104899 0.108805 0 0.993352 0 +C C40 1 0.39693356 0.90802688 0.03423053 1 1.559313 0 0.222941 0.614169 0 4.136188 0 +C C41 1 0.32784846 0.99388728 0.80202528 1 -0.003368 0 -0.010734 -0.060774 0 3.970678 0 +C C42 1 0.34059651 0.07481839 0.81114367 1 0.007421 0 -0.085892 -0.109009 0 3.991447 0 +C C43 1 0.63356659 0.97759290 0.07789227 1 1.522904 0 0.209879 0.64121 0 4.152975 0 +C C44 1 0.28111062 0.08123696 0.74873713 1 -0.102812 0 -0.085419 -0.106773 0 3.995543 0 +C C45 1 0.20267138 0.00754123 0.67646624 1 0.018938 0 -0.012546 -0.068313 0 3.975822 0 +C C46 1 0.19036125 0.92801036 0.66863990 1 -0.002584 0 -0.005793 0.057163 0 3.887161 0 +C C47 1 0.12907500 0.83081423 0.61348184 1 -0.04373 0 -0.148814 -0.194524 0 3.874534 0 +C C48 1 0.19978692 0.82342939 0.68087144 1 -0.033988 0 -0.150195 -0.196593 0 3.882269 0 +C C49 1 0.70260448 0.20062776 0.96275851 1 -0.047277 0 -0.004208 0.060896 0 3.887543 0 +C C50 1 0.70120728 0.20795221 0.03849839 1 -0.060465 0 -0.012551 -0.067177 0 3.98106 0 +C C51 1 0.33280418 0.83777173 0.03621554 1 0.023791 0 -0.014562 -0.077259 0 3.979218 0 +C C52 1 0.77571623 0.27788712 0.11771471 1 0.003044 0 -0.085501 -0.107231 0 3.9908 0 +C C53 1 0.84792092 0.33552635 0.11985745 1 0.005728 0 -0.084427 -0.106342 0 3.987705 0 +C C54 1 0.84709476 0.32913644 0.04265656 1 -0.047896 0 -0.011172 -0.066423 0 3.978537 0 +C C55 1 0.62626380 0.14200239 0.03380943 1 1.555642 0 0.217837 0.607241 0 4.146523 0 +C C56 1 0.77220732 0.26086547 0.96484867 1 0.005402 0 -0.00566 0.059252 0 3.888756 0 +C C57 1 0.72956288 0.21739395 0.86653710 1 0.009023 0 -0.150375 -0.195617 0 3.87497 0 +C C58 1 0.65058666 0.14861954 0.86414420 1 -0.019032 0 -0.150789 -0.198433 0 3.8764 0 +C C59 1 0.96628236 0.08956909 0.61155519 1 1.548469 0 0.223085 0.616138 0 4.133103 0 +C C60 1 0.91674174 0.02589078 0.38065554 1 1.525774 0 0.209997 0.639778 0 4.158245 0 +C C61 1 0.96943553 0.86046334 0.37927524 1 1.536186 0 0.220085 0.611946 0 4.140381 0 +C C62 1 0.32848772 0.84513531 0.11173806 1 -0.063038 0 -0.082426 -0.098903 0 3.981711 0 +C C63 1 0.13548414 0.01464140 0.61410989 1 1.541076 0 0.222226 0.614687 0 4.13713 0 +C C64 1 0.96507131 0.61213498 0.08798479 1 1.547989 0 0.22031 0.611603 0 4.142495 0 +C C65 1 0.13955268 0.62231977 0.02811542 1 1.548367 0 0.224999 0.620471 0 4.129245 0 +C C66 1 0.97372009 0.37930769 0.86588763 1 1.528068 0 0.224246 0.617128 0 4.131445 0 +C C67 1 0.39061685 0.98688931 0.86883817 1 1.547892 0 0.223349 0.616445 0 4.133563 0 +C C68 1 0.91720176 0.39332512 0.04028929 1 1.5254 0 0.220692 0.612436 0 4.14036 0 +C C69 1 0.04240969 0.23693263 0.74000194 1 0.023472 0 -0.004187 0.063338 0 3.890307 0 +C C70 1 0.96438444 0.16005021 0.67597932 1 -0.062585 0 -0.012551 -0.071795 0 3.977071 0 +C C71 1 0.88710281 0.15678104 0.67506287 1 -0.001229 0 -0.083036 -0.101286 0 3.984376 0 +C C72 1 0.88913480 0.22797992 0.73357138 1 -0.030015 0 -0.085689 -0.112566 0 3.989484 0 +C C73 1 0.26903989 0.77529970 0.11028377 1 0.000736 0 -0.085664 -0.110962 0 3.986385 0 +C C74 1 0.96891822 0.30443866 0.79958672 1 -0.033294 0 -0.010382 -0.060578 0 3.968914 0 +C C75 1 0.04493652 0.30577239 0.80154035 1 0.003078 0 -0.006399 0.053308 0 3.892444 0 +C C76 1 0.14405270 0.36061145 0.84776346 1 -0.015886 0 -0.150171 -0.19571 0 3.878582 0 +C C77 1 0.14105110 0.28267432 0.77736147 1 -0.001599 0 -0.150218 -0.196688 0 3.878667 0 +C C78 1 0.04202142 0.80164911 0.30366126 1 0.050624 0 -0.006772 0.054537 0 3.895505 0 +C C79 1 0.85173371 0.07734120 0.28275306 1 -0.067248 0 -0.064826 -0.024689 0 3.969551 0 +C C80 1 0.96528993 0.79534954 0.30407696 1 -0.047136 0 -0.011594 -0.064974 0 3.976766 0 +C C81 1 0.88566596 0.72735151 0.22852171 1 0.008531 0 -0.084835 -0.107802 0 3.985289 0 +C C82 1 0.88413431 0.67041218 0.15649370 1 -0.041289 0 -0.083078 -0.103089 0 3.984878 0 +C C83 1 0.96220782 0.67565242 0.15821134 1 0.016081 0 -0.012008 -0.069406 0 3.980998 0 +C C84 1 0.20711671 0.69577826 0.03235839 1 -0.028521 0 -0.008684 -0.059253 0 3.967881 0 +C C85 1 0.04034686 0.74208975 0.23398809 1 -0.081925 0 -0.004661 0.060443 0 3.894599 0 +C C86 1 0.13942453 0.78360684 0.27766641 1 -0.002761 0 -0.151561 -0.195646 0 3.876858 0 +C C87 1 0.14150375 0.85180859 0.35674336 1 -0.045736 0 -0.149855 -0.195142 0 3.87484 0 +C C88 1 0.84770258 0.01638563 0.30531018 1 -0.016312 0 -0.086564 -0.21853 0 3.890213 0 +C C89 1 0.77404063 0.06347108 0.21430682 1 -0.152665 0 -0.06529 -0.019282 0 3.974806 0 +C C90 1 0.71602369 0.98844275 0.13846894 1 0.082822 0 -0.089298 -0.231536 0 3.884927 0 +C C91 1 0.27330285 0.75780324 0.96040016 1 -0.060525 0 -0.003154 0.065695 0 3.888874 0 +C C92 1 0.21069922 0.68998924 0.95794632 1 -0.016258 0 -0.007127 0.052278 0 3.896112 0 +C C93 1 0.17048174 0.63052256 0.86115311 1 -0.031554 0 -0.151253 -0.196978 0 3.879777 0 +C C94 1 0.24234769 0.70719363 0.86426793 1 -0.013908 0 -0.150493 -0.196263 0 3.883158 0 +C C95 1 0.25248240 0.92138311 0.72816672 1 -0.032555 0 -0.006848 0.052294 0 3.895129 0 +O O96 1 0.41610646 0.88377907 0.97449177 1 -1.177819 0 -0.309655 -0.568094 0 2.333706 0 +O O97 1 0.90905453 0.57947876 0.00745899 1 -1.125092 0 -0.319481 -0.52848 0 2.204574 0 +O O98 1 0.16584918 0.59849373 0.08347937 1 -1.123531 0 -0.317477 -0.528265 0 2.231465 0 +O O99 1 0.42816099 0.98766794 0.09052845 1 -1.138032 0 -0.318369 -0.528652 0 2.218768 0 +O O100 1 0.06075672 0.58816649 0.96912354 1 -1.168341 0 -0.30998 -0.565552 0 2.284036 0 +O O101 1 0.03397403 0.41445400 0.94390463 1 -1.174372 0 -0.31043 -0.566766 0 2.293156 0 +O O102 1 0.91794960 0.40362767 0.84000588 1 -1.123441 0 -0.318188 -0.528964 0 2.23102 0 +O O103 1 0.99864909 0.42581190 0.09529776 1 -1.130849 0 -0.320221 -0.5297 0 2.204085 0 +O O104 1 0.89065726 0.41163208 0.98127046 1 -1.171158 0 -0.308565 -0.570516 0 2.3305 0 +O O105 1 0.59680919 0.92148036 0.99622530 1 -1.129862 0 -0.327721 -0.53619 0 2.189614 0 +O O106 1 0.60332233 0.02360902 0.10920668 1 -1.178828 0 -0.315488 -0.580953 0 2.310048 0 +O O107 1 0.91035719 0.00988921 0.58036829 1 -1.137004 0 -0.318185 -0.529741 0 2.211081 0 +O O108 1 0.58983412 0.06512585 0.97189472 1 -1.17505 0 -0.308665 -0.567283 0 2.312291 0 +O O109 1 0.60300824 0.16582676 0.09144049 1 -1.13342 0 -0.321486 -0.531777 0 2.220101 0 +O O110 1 0.41157595 0.92897010 0.83979439 1 -1.134453 0 -0.31795 -0.52969 0 2.236515 0 +O O111 1 0.41828865 0.03710530 0.94832780 1 -1.167336 0 -0.310579 -0.564587 0 2.288571 0 +O O112 1 0.02592367 0.11424650 0.59212112 1 -1.178874 0 -0.310323 -0.570716 0 2.332488 0 +O O113 1 0.99831822 0.08125325 0.41405897 1 -1.131438 0 -0.324098 -0.537203 0 2.194047 0 +O O114 1 0.88869051 0.97612531 0.40838792 1 -1.165733 0 -0.316723 -0.576932 0 2.30065 0 +O O115 1 0.02996767 0.93796494 0.41470825 1 -1.17307 0 -0.310045 -0.568165 0 2.311753 0 +O O116 1 0.91308803 0.83514997 0.40352259 1 -1.124139 0 -0.319042 -0.530075 0 2.22131 0 +O O117 1 0.16295314 0.07247866 0.59336645 1 -1.134593 0 -0.319856 -0.533655 0 2.23973 0 +O O118 1 0.05552493 0.96267796 0.58578641 1 -1.163894 0 -0.310314 -0.564339 0 2.29662 0 +O O119 1 0.02554607 0.59432468 0.11345383 1 -1.175084 0 -0.309039 -0.571462 0 2.337795 0 diff --git a/qmof_database/relaxed_structures/qmof-2b58edc.cif b/qmof_database/relaxed_structures/qmof-2b58edc.cif new file mode 100644 index 0000000000000000000000000000000000000000..60569371dd08d88613bf87a30275e32a3be88b25 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-2b58edc.cif @@ -0,0 +1,198 @@ +# generated using pymatgen +data_Co3H70C64(N2O5)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.50863058 +_cell_length_b 10.11821496 +_cell_length_c 19.38050036 +_cell_angle_alpha 75.96229980 +_cell_angle_beta 81.26198130 +_cell_angle_gamma 87.52363723 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Co3H70C64(N2O5)4 +_chemical_formula_sum 'Co3 H70 C64 N8 O20' +_cell_volume 1787.88621790 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Co Co0 1 0.69062183 0.38732619 0.72721883 1 1.114637 0.974 0.635705 0.65299 1.042618 2.90146 0.963 +Co Co1 1 0.31165734 0.61919770 0.27056711 1 1.261417 2.602792 0.660834 0.84589 2.816581 2.484115 2.58 +Co Co2 1 0.00123785 0.00116002 0.99961539 1 1.301344 2.641447 0.617703 1.045076 2.847078 2.210203 2.624 +H H3 1 0.70140195 0.91648101 0.75365259 1 0.109796 4.2e-05 0.10836 0.119916 1.3e-05 1.002515 0.0 +H H4 1 0.29799975 0.09014415 0.24814801 1 0.080479 0.000597 0.107927 0.120232 0.000323 1.005949 0.0 +H H5 1 0.73308471 0.17770584 0.54162602 1 0.10527 0.000401 0.106348 0.115973 0.00024 1.063173 0.0 +H H6 1 0.25887695 0.81884971 0.45751714 1 0.093495 0.000488 0.106105 0.116588 0.000275 1.060266 0.0 +H H7 1 0.76261189 0.74064006 0.56927192 1 0.099801 3.3e-05 0.112969 0.134212 -2.2e-05 1.003778 0.0 +H H8 1 0.23112690 0.25481122 0.43623525 1 0.117633 0.000181 0.113049 0.133847 2.6e-05 1.001967 0.0 +H H9 1 0.84913567 0.16712927 0.43477194 1 0.067807 -3e-06 0.105517 0.079312 -1.9e-05 0.96958 0.0 +H H10 1 0.14812274 0.82455865 0.56773110 1 0.053522 2e-06 0.105174 0.077795 -1.8e-05 0.96982 0.0 +H H11 1 0.65994960 0.15170644 0.44366997 1 0.056614 -8e-06 0.105153 0.075611 -1.2e-05 1.001265 0.0 +H H12 1 0.33712372 0.84390656 0.55717245 1 0.061768 -5e-06 0.104425 0.073047 -1.4e-05 1.009077 0.0 +H H13 1 0.54912594 0.08681368 0.35050557 1 0.073286 0.000111 0.09772 0.098441 2.4e-05 1.037434 0.0 +H H14 1 0.44933976 0.90997470 0.64941762 1 0.078237 0.000108 0.096596 0.097012 4.1e-05 1.040038 0.0 +H H15 1 0.57356261 0.07496655 0.22215712 1 0.097482 6e-05 0.104992 0.111715 6e-06 1.011872 0.0 +H H16 1 0.42705711 0.92566629 0.77717138 1 0.096719 3.7e-05 0.10406 0.109041 -6e-06 1.01505 0.0 +H H17 1 0.02964880 0.08557143 0.20716109 1 0.107223 0.000102 0.104508 0.108316 -7e-06 1.004461 0.0 +H H18 1 0.97090443 0.91419366 0.79430699 1 0.085706 7.4e-05 0.103332 0.106389 -2e-05 1.006828 0.0 +H H19 1 0.00535405 0.10572741 0.33339821 1 0.077406 -9e-06 0.098612 0.101578 -2.8e-05 1.046088 0.0 +H H20 1 0.99292188 0.88929213 0.66894326 1 0.094784 -4e-06 0.097396 0.099638 -1.1e-05 1.044493 0.0 +H H21 1 0.48350011 0.19664581 0.81857691 1 0.132798 -2e-06 0.121673 0.10374 -0.000255 1.007643 0.0 +H H22 1 0.54354275 0.80849312 0.18033377 1 0.101792 0.001349 0.118522 0.097123 0.0002 1.004702 0.001 +H H23 1 0.23433375 0.20834261 0.87855903 1 0.12357 -0.000241 0.111684 0.134917 -0.000329 1.0086 0.0 +H H24 1 0.79209339 0.79054960 0.11929815 1 0.114238 0.000413 0.111738 0.134454 -9.2e-05 1.013111 0.0 +H H25 1 0.22207029 0.62878886 0.76035323 1 0.102098 -2.3e-05 0.104285 0.1117 4e-05 1.031374 0.0 +H H26 1 0.79214183 0.36792483 0.23526117 1 0.090454 0.000822 0.103827 0.110622 0.000364 1.033341 0.0 +H H27 1 0.47125213 0.60005387 0.70561462 1 0.157967 8.2e-05 0.120672 0.095333 -0.000188 1.024794 0.0 +H H28 1 0.54289704 0.40337438 0.29021929 1 0.101956 0.001353 0.116664 0.088926 0.000309 1.021905 0.001 +H H29 1 0.00952247 0.53307272 0.83135872 1 0.049623 0.000188 0.103165 0.087981 0.000118 0.980159 0.0 +H H30 1 0.00677484 0.46055332 0.16393529 1 0.047685 0.000186 0.102648 0.087228 6.9e-05 0.98411 0.0 +H H31 1 0.98854697 0.35395505 0.85790751 1 0.087633 -0.000533 0.114968 0.111846 -0.000519 0.990529 0.0 +H H32 1 0.03120548 0.63946278 0.13922427 1 0.092179 -9.2e-05 0.114503 0.111802 -0.00021 0.991849 0.0 +H H33 1 0.09470823 0.64765773 0.91684008 1 0.01561 3.6e-05 0.096255 0.065699 -7.3e-05 0.995927 0.0 +H H34 1 0.91897519 0.35181512 0.07870375 1 0.039098 1.4e-05 0.095986 0.063974 -9.9e-05 0.997112 0.0 +H H35 1 0.24289379 0.53552938 0.92652640 1 0.037087 -4.1e-05 0.109957 0.096109 -8.3e-05 0.970264 0.0 +H H36 1 0.77224183 0.46547600 0.06860578 1 0.040105 -7e-06 0.109788 0.095331 -4.8e-05 0.969683 0.0 +H H37 1 0.85167717 0.54751791 0.93863948 1 0.038106 0.000674 0.099877 0.075779 0.000352 0.975265 0.0 +H H38 1 0.16499899 0.45262067 0.05645622 1 0.037483 0.000659 0.099445 0.074563 0.00033 0.973787 0.0 +H H39 1 0.83720881 0.36652128 0.96196433 1 0.098569 0.000809 0.110838 0.105856 0.000431 0.993925 0.0 +H H40 1 0.17791043 0.63403005 0.03321579 1 0.083574 0.000688 0.110573 0.103258 0.000332 0.991765 0.0 +H H41 1 0.92648970 0.22249544 0.78110141 1 0.150461 -5.9e-05 0.124245 0.102929 -0.000269 0.98686 0.0 +H H42 1 0.05053045 0.78541571 0.22000849 1 0.11144 0.001726 0.117762 0.091697 0.000593 0.988703 0.001 +H H43 1 0.17657264 0.17905142 0.73044334 1 0.092817 -0.000133 0.101266 0.108193 -9.4e-05 1.043658 0.0 +H H44 1 0.80322416 0.82874722 0.27442774 1 0.096228 0.000838 0.099025 0.104846 0.000342 1.052432 0.0 +H H45 1 0.12131522 0.48924083 0.54052976 1 0.117845 -2.7e-05 0.108061 0.116789 6e-06 1.018765 0.0 +H H46 1 0.86320688 0.50834200 0.45931339 1 0.079873 0.000707 0.10605 0.114813 0.000319 1.021225 0.0 +H H47 1 0.87154036 0.52225908 0.59933244 1 0.120385 9.1e-05 0.12165 0.095313 -7.8e-05 1.012537 0.0 +H H48 1 0.11021085 0.47584688 0.39681178 1 0.092779 0.001246 0.115795 0.08756 0.000129 1.016291 0.001 +H H49 1 0.38383693 0.26061880 0.63840618 1 0.044961 -0.000173 0.095631 0.076619 -0.000184 0.985631 0.0 +H H50 1 0.59798046 0.74033321 0.36581823 1 0.043159 -0.000186 0.0957 0.077335 -0.000242 0.98996 0.0 +H H51 1 0.30375512 0.20979320 0.57243887 1 0.082125 -0.00051 0.108259 0.095666 -0.000422 1.008784 0.0 +H H52 1 0.67966744 0.78930632 0.43185106 1 0.086179 -0.000536 0.107788 0.093541 -0.00045 1.013015 0.0 +H H53 1 0.50650192 0.47573661 0.60496367 1 0.064739 -0.000174 0.098204 0.078956 -0.000233 1.023652 0.0 +H H54 1 0.47843682 0.52355903 0.39789152 1 0.0536 -1e-06 0.095323 0.076585 4e-06 1.019281 0.0 +H H55 1 0.33390485 0.55226749 0.60208700 1 0.026943 -0.000128 0.093651 0.066364 -0.000139 1.006199 0.0 +H H56 1 0.65060817 0.44674454 0.40102394 1 0.032203 -5.3e-05 0.094938 0.068175 -7.9e-05 1.004719 0.0 +H H57 1 0.45564231 0.28809354 0.46854615 1 0.023767 5e-06 0.095638 0.069581 -2.9e-05 1.009696 0.0 +H H58 1 0.52745781 0.71172282 0.53380431 1 0.017749 1e-06 0.09584 0.06819 -2e-05 1.006269 0.0 +H H59 1 0.58027352 0.31593180 0.52440850 1 0.034191 0.000251 0.08953 0.065165 0.000158 1.050361 0.0 +H H60 1 0.40339038 0.68163632 0.47824749 1 0.032183 0.000353 0.088747 0.058587 0.000231 1.040557 0.0 +H H61 1 0.74193787 0.50358235 0.82003330 1 0.644792 -0.000355 0.280439 0.362948 -0.000326 0.995484 0.0 +H H62 1 0.26116007 0.48936387 0.18700576 1 0.645667 -3.2e-05 0.279612 0.365774 3e-06 0.993993 0.0 +H H63 1 0.64638560 0.38092525 0.86987761 1 0.597397 0.001015 0.31372 0.38237 0.000452 0.897781 0.0 +H H64 1 0.36273285 0.60987575 0.13478685 1 0.604838 0.00035 0.318545 0.390003 -8.2e-05 0.887158 0.0 +H H65 1 0.77038813 0.06699623 0.94104854 1 0.59291 0.000105 0.327688 0.411089 -0.000158 0.858262 0.0 +H H66 1 0.22944990 0.92976484 0.06058382 1 0.608382 4.6e-05 0.326622 0.410849 -0.000194 0.859561 0.0 +H H67 1 0.76198141 0.10435361 0.01896602 1 0.646736 0.000308 0.281115 0.371332 0.000245 0.983224 0.001 +H H68 1 0.23928368 0.89610508 0.98184322 1 0.651643 0.000279 0.281729 0.372291 0.000254 0.98134 0.001 +H H69 1 0.09473767 0.27767419 0.97899064 1 0.618842 0.000704 0.274135 0.318413 0.000704 1.050989 0.001 +H H70 1 0.91577242 0.72246237 0.01817376 1 0.618635 0.000657 0.274427 0.319151 0.000655 1.049701 0.001 +H H71 1 0.08713671 0.17059394 0.05501527 1 0.588782 -0.000897 0.30064 0.377526 -0.001002 0.935365 0.0 +H H72 1 0.91950638 0.83095906 0.94299836 1 0.600226 -0.000851 0.300223 0.376943 -0.000981 0.937168 0.0 +C C73 1 0.73203537 0.67495272 0.71522033 1 1.543955 -0.004271 0.209854 0.555148 -0.00549 4.180696 -0.003 +C C74 1 0.26810681 0.32620351 0.29008221 1 1.552313 -0.004331 0.210045 0.565722 -0.005517 4.194798 -0.003 +C C75 1 0.73330243 0.81501227 0.66618933 1 -0.040894 -0.000184 -0.019262 -0.020519 -0.000573 4.013283 0.0 +C C76 1 0.26293555 0.18595503 0.33763505 1 -0.089425 0.005941 -0.021921 -0.025347 0.002888 4.042053 0.005 +C C77 1 0.71479320 0.92947152 0.69562276 1 0.029523 -0.001222 -0.088151 -0.147389 -0.001354 3.957098 -0.001 +C C78 1 0.28253964 0.07465487 0.30631658 1 0.025332 -0.000873 -0.086703 -0.141414 -0.0013 3.971958 0.0 +C C79 1 0.71177064 0.05885689 0.64962214 1 -0.032083 6.3e-05 -0.015876 0.0045 -0.00035 3.998561 0.0 +C C80 1 0.28386537 0.94392058 0.35048673 1 0.001046 0.003388 -0.017586 0.001497 0.001693 4.0171 0.002 +C C81 1 0.68737145 0.18688853 0.67510269 1 1.514148 -0.00267 0.196562 0.532703 -0.003725 4.181154 -0.003 +C C82 1 0.30904562 0.82438322 0.31843083 1 1.494747 -0.006565 0.191648 0.540684 -0.008548 4.21373 -0.007 +C C83 1 0.73265888 0.07453711 0.57488883 1 -0.03605 -0.001261 -0.099348 -0.233564 -0.001478 3.966022 -0.001 +C C84 1 0.26086434 0.92312889 0.42549798 1 -0.017367 -0.002173 -0.100036 -0.232599 -0.002543 3.956823 -0.001 +C C85 1 0.75200467 0.96083766 0.54560051 1 0.415509 0.000497 0.077595 0.250403 0.000173 4.089694 0.001 +C C86 1 0.24166034 0.03487569 0.45657924 1 0.389788 0.001017 0.078184 0.251025 0.000415 4.089477 0.001 +C C87 1 0.75063068 0.83020478 0.59156768 1 -0.050874 -0.002384 -0.095389 -0.219517 -0.002586 3.939362 -0.001 +C C88 1 0.24379040 0.16712500 0.41239125 1 0.026712 -0.003915 -0.093899 -0.217884 -0.004307 3.942525 -0.002 +C C89 1 0.76255360 0.10512746 0.42734755 1 0.369524 -1.7e-05 -0.058862 -0.016467 -4.1e-05 3.896106 0.0 +C C90 1 0.23391716 0.88842679 0.57433963 1 0.39506 -2.5e-05 -0.0586 -0.013738 -4.6e-05 3.898849 0.0 +C C91 1 0.77591646 0.09618002 0.35053827 1 0.00765 -0.000445 -0.013181 0.082451 -0.000474 3.980693 0.0 +C C92 1 0.22228580 0.89873146 0.65082204 1 -0.002085 -0.000394 -0.014711 0.080027 -0.000417 3.985038 0.0 +C C93 1 0.65452320 0.08777361 0.31886032 1 -0.078017 0.000513 -0.08788 -0.127979 0.000233 3.969294 0.0 +C C94 1 0.34443362 0.90930268 0.68148217 1 -0.076062 0.000438 -0.088301 -0.12937 0.000203 3.971056 0.0 +C C95 1 0.66753995 0.08083251 0.24721235 1 -0.033601 0.000268 -0.084185 -0.097498 -0.000121 3.971823 0.0 +C C96 1 0.33263109 0.91890076 0.75266751 1 -0.046051 0.000286 -0.084853 -0.095102 -0.000129 3.974526 0.0 +C C97 1 0.80284076 0.07893178 0.20668686 1 -0.070659 0.004117 -0.021233 -0.04841 0.002134 3.991805 0.003 +C C98 1 0.19798923 0.92178317 0.79356966 1 -0.123262 0.004101 -0.021418 -0.050279 0.002097 3.995747 0.003 +C C99 1 0.92434661 0.08778636 0.23827385 1 -0.016292 -0.000419 -0.084806 -0.09703 -0.000578 3.988829 0.0 +C C100 1 0.07571913 0.91128636 0.76288152 1 0.026128 -0.000393 -0.085612 -0.096445 -0.000543 3.990067 0.0 +C C101 1 0.91054088 0.09779544 0.30937459 1 -0.061883 0.000198 -0.086639 -0.123124 6.1e-05 3.962918 0.0 +C C102 1 0.08822146 0.89840555 0.69232935 1 -0.060381 0.000165 -0.086983 -0.122427 5.4e-05 3.962301 0.0 +C C103 1 0.81643172 0.06377907 0.13084446 1 1.538232 -0.002493 0.208085 0.571322 -0.00332 4.210142 -0.002 +C C104 1 0.18564344 0.93880878 0.86900355 1 1.559529 -0.002499 0.207404 0.569364 -0.003322 4.215249 -0.002 +C C105 1 0.42187329 0.29083336 0.80821441 1 0.419807 -0.011389 0.035181 0.058141 -0.01234 3.938338 -0.007 +C C106 1 0.60257712 0.71246230 0.18995849 1 0.427344 -0.005893 0.04052 0.081638 -0.006842 3.959912 -0.004 +C C107 1 0.28231362 0.29865983 0.84095748 1 -0.019197 0.002334 -0.082573 -0.168706 0.000598 3.927715 0.002 +C C108 1 0.74106604 0.70135061 0.15644368 1 0.004541 0.003908 -0.082617 -0.170852 0.00186 3.917904 0.003 +C C109 1 0.20593548 0.42138530 0.82557785 1 -0.021244 -0.014956 0.003726 0.12825 -0.015836 3.965817 -0.01 +C C110 1 0.81304860 0.57614382 0.17133299 1 -0.038854 -0.008761 0.008944 0.136581 -0.009342 3.959941 -0.006 +C C111 1 0.27566424 0.53069113 0.77541027 1 -0.106273 0.001808 -0.085386 -0.181618 0.000246 3.960762 0.002 +C C112 1 0.74116993 0.46754512 0.22102992 1 -0.058676 0.00418 -0.084591 -0.178556 0.00187 3.945806 0.003 +C C113 1 0.41510705 0.51612876 0.74447038 1 0.463411 -0.011188 0.040795 0.082751 -0.01203 3.930743 -0.007 +C C114 1 0.60242813 0.48636664 0.25208282 1 0.494693 -0.005592 0.042719 0.095129 -0.006211 3.959387 -0.003 +C C115 1 0.05589390 0.43747503 0.86065084 1 0.257403 -7.7e-05 -0.062655 -0.121798 -0.000564 3.890493 0.001 +C C116 1 0.96202906 0.55792877 0.13564532 1 0.292853 0.000146 -0.063765 -0.124307 -0.000221 3.890136 0.0 +C C117 1 0.13073127 0.54820912 0.94786950 1 0.298465 -0.000101 -0.066975 -0.078777 -0.000177 3.919339 0.0 +C C118 1 0.88440548 0.45179160 0.04756182 1 0.273688 -1e-05 -0.066633 -0.07765 -8.3e-05 3.918676 0.0 +C C119 1 0.89730800 0.45180434 0.96849178 1 0.246516 0.000829 -0.069233 -0.091608 0.000563 3.903428 0.001 +C C120 1 0.11837796 0.54815556 0.02689747 1 0.260766 0.000702 -0.068308 -0.089267 0.000467 3.908205 0.0 +C C121 1 0.97452171 0.28073644 0.72851765 1 0.433794 -0.006584 0.047684 0.090896 -0.007299 3.913568 -0.004 +C C122 1 0.00491993 0.72463417 0.27262223 1 0.393537 -0.003509 0.043225 0.09758 -0.004095 3.950423 -0.002 +C C123 1 0.11310176 0.25680583 0.69946017 1 -0.062228 0.001332 -0.089274 -0.181652 0.000276 3.963936 0.001 +C C124 1 0.86757281 0.74902649 0.30345539 1 -0.00046 0.004672 -0.092338 -0.186449 0.00222 3.963377 0.004 +C C125 1 0.16905803 0.32983346 0.63054436 1 0.009802 -0.007117 0.012507 0.148732 -0.007547 3.938347 -0.005 +C C126 1 0.81341169 0.67222504 0.37176457 1 0.002297 -0.006701 0.012707 0.151354 -0.007169 3.939905 -0.004 +C C127 1 0.08155721 0.42930245 0.59427674 1 -0.036611 0.001417 -0.089026 -0.189057 0.000386 3.965051 0.001 +C C128 1 0.90157080 0.57072014 0.40594216 1 -0.099737 0.004108 -0.09194 -0.19317 0.001971 3.966482 0.003 +C C129 1 0.94427163 0.44882847 0.62649195 1 0.418924 -0.005664 0.041221 0.085178 -0.005986 3.931195 -0.003 +C C130 1 0.03736485 0.55192147 0.37147990 1 0.557683 -0.004891 0.03876 0.093055 -0.00586 3.963883 -0.003 +C C131 1 0.31494431 0.29693902 0.59606768 1 0.304159 -2e-05 -0.062315 -0.115124 -0.000222 3.957255 0.0 +C C132 1 0.66816553 0.70322083 0.40749572 1 0.292142 8e-06 -0.064622 -0.117117 -0.000187 3.964251 0.0 +C C133 1 0.42592307 0.51625917 0.56954500 1 0.269976 -8.1e-05 -0.076473 -0.08621 -0.000154 3.936472 0.0 +C C134 1 0.55856915 0.48271178 0.43352494 1 0.269801 2.1e-05 -0.075626 -0.082637 -4.3e-05 3.930845 0.0 +C C135 1 0.49613894 0.36387328 0.49280469 1 0.29457 0.000465 -0.075197 -0.085836 0.000225 3.957437 0.0 +C C136 1 0.48784293 0.63468993 0.51005197 1 0.298752 0.0004 -0.072501 -0.078248 0.000208 3.962323 0.0 +N N137 1 0.49022267 0.39865518 0.76097793 1 -1.196415 -0.010018 -0.346094 -0.210155 -0.009805 3.665684 -0.006 +N N138 1 0.53243413 0.60627445 0.23667196 1 -1.225963 0.051203 -0.332659 -0.27603 0.027071 3.610153 0.044 +N N139 1 0.04721861 0.43707107 0.93764512 1 -1.017991 0.001371 -0.325181 -0.112387 0.000409 3.430757 0.001 +N N140 1 0.96873769 0.56186955 0.05837473 1 -1.016287 0.001505 -0.324486 -0.110875 0.000573 3.427605 0.001 +N N141 1 0.89027499 0.37544427 0.69266949 1 -1.195827 -0.009126 -0.347215 -0.185969 -0.009295 3.638745 -0.007 +N N142 1 0.08954393 0.62729684 0.30572290 1 -1.240306 0.058817 -0.332439 -0.250555 0.030907 3.562605 0.051 +N N143 1 0.37769122 0.40946723 0.53933784 1 -1.026709 0.00036 -0.346313 -0.139706 0.000176 3.460853 0.0 +N N144 1 0.60665012 0.58948311 0.46386923 1 -1.026268 0.000447 -0.345239 -0.138594 0.000223 3.460771 0.0 +O O145 1 0.70011651 0.57954999 0.68659426 1 -1.115896 -0.003182 -0.30449 -0.515358 -0.003275 2.51367 -0.003 +O O146 1 0.30331772 0.41988054 0.31816466 1 -1.161567 0.080673 -0.313451 -0.55098 0.042322 2.42971 0.068 +O O147 1 0.75824772 0.65961285 0.77863106 1 -1.172405 -0.002312 -0.322181 -0.540952 -0.00251 2.147905 -0.002 +O O148 1 0.24062164 0.34324238 0.22632791 1 -1.170066 0.000164 -0.324961 -0.545422 -0.001375 2.156966 0.0 +O O149 1 0.68614881 0.18556162 0.74226032 1 -1.092028 -0.004016 -0.309643 -0.512893 -0.004825 2.289567 -0.003 +O O150 1 0.32037171 0.83928382 0.25024035 1 -1.131751 0.07255 -0.32569 -0.560623 0.03722 2.18525 0.062 +O O151 1 0.67278107 0.29799993 0.62984892 1 -1.151623 0.061286 -0.292966 -0.513253 0.031293 2.237291 0.053 +O O152 1 0.31560720 0.70571188 0.35998686 1 -1.142305 0.082475 -0.305341 -0.531469 0.042247 2.270739 0.071 +O O153 1 0.93650583 0.01784274 0.10509707 1 -1.178973 0.05605 -0.330856 -0.614491 0.028889 2.335553 0.05 +O O154 1 0.06604309 0.98612928 0.89440539 1 -1.181043 0.057088 -0.332063 -0.612284 0.02957 2.337111 0.051 +O O155 1 0.71072040 0.09585601 0.09718298 1 -1.157689 0.001331 -0.325086 -0.536876 -3.1e-05 2.128519 0.001 +O O156 1 0.29119556 0.90652482 0.90271015 1 -1.166539 0.001292 -0.325061 -0.538108 -2.8e-05 2.126394 0.001 +O O157 1 0.77078259 0.96916875 0.47312190 1 -1.045814 -2.4e-05 -0.18008 -0.199057 -3.7e-05 2.501418 0.0 +O O158 1 0.22205096 0.02413381 0.52923741 1 -1.069202 0.000265 -0.182013 -0.201623 0.000125 2.510458 0.0 +O O159 1 0.73389790 0.39992994 0.83606355 1 -1.228365 0.056314 -0.565023 -0.742401 0.028645 2.13603 0.046 +O O160 1 0.27611909 0.59487241 0.16944551 1 -1.23236 0.065634 -0.564474 -0.751371 0.034097 2.167613 0.052 +O O161 1 0.12007314 0.17950818 0.00382548 1 -1.225536 0.050278 -0.5803 -0.771625 0.025714 2.175162 0.042 +O O162 1 0.88595027 0.81946586 0.99431404 1 -1.237326 0.048927 -0.581039 -0.77185 0.024994 2.170759 0.041 +O O163 1 0.82230634 0.11181470 0.96844517 1 -1.208909 0.066402 -0.566685 -0.760526 0.034445 2.11575 0.051 +O O164 1 0.17821573 0.88681202 0.03208777 1 -1.229212 0.064647 -0.564401 -0.758408 0.033565 2.112824 0.05 diff --git a/qmof_database/relaxed_structures/qmof-2c19356.cif b/qmof_database/relaxed_structures/qmof-2c19356.cif new file mode 100644 index 0000000000000000000000000000000000000000..9a6341742a437349e008dbdd40b12c9bbe66c5b7 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-2c19356.cif @@ -0,0 +1,143 @@ +# generated using pymatgen +data_FeH14PtC20(N5O)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.96099560 +_cell_length_b 7.25006217 +_cell_length_c 21.70641948 +_cell_angle_alpha 99.57013335 +_cell_angle_beta 89.99902038 +_cell_angle_gamma 89.99983251 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural FeH14PtC20(N5O)2 +_chemical_formula_sum 'Fe2 H28 Pt2 C40 N20 O4' +_cell_volume 1080.22613535 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Fe Fe0 1 0.99997334 0.50002722 0.50000067 1 0 0.592805 0 3.521534 0 0 0.582236 0 3.994279 0 0 0.608039 0 3.950201 0 0 0.918459 0.574648 0 4.013998 0 +Fe Fe1 1 0.50001545 0.49999528 0.99999963 1 0 0.592919 0 3.521866 0 0 0.582349 0 3.994557 0 0 0.608113 0 3.95054 0 0 0.918754 0.574723 0 4.014498 0 +H H2 1 0.01952018 0.28678160 0.61804606 1 0 0.118886 0 0.912127 0 0 0.130053 0 0.968795 0 0 0.132274 0 0.965612 0 0 0.152622 0.128499 0 0.971008 0 +H H3 1 0.51950980 0.71323097 0.88194983 1 0 0.119034 0 0.911998 0 0 0.130229 0 0.968604 0 0 0.132456 0 0.965411 0 0 0.152666 0.128666 0 0.970836 0 +H H4 1 0.98045317 0.71324340 0.38194623 1 0 0.119169 0 0.912086 0 0 0.130308 0 0.968744 0 0 0.132529 0 0.965561 0 0 0.15269 0.128749 0 0.970965 0 +H H5 1 0.48049803 0.28676896 0.11805123 1 0 0.118954 0 0.912117 0 0 0.130153 0 0.968718 0 0 0.132376 0 0.96553 0 0 0.152642 0.128596 0 0.970949 0 +H H6 1 0.03546344 0.73574823 0.79965566 1 0 0.100413 0 0.992984 0 0 0.109485 0 1.059182 0 0 0.112965 0 1.057 0 0 0.100458 0.106954 0 1.060924 0 +H H7 1 0.53546429 0.26422935 0.70034422 1 0 0.100321 0 0.9929 0 0 0.109357 0 1.059152 0 0 0.112836 0 1.056971 0 0 0.100431 0.106833 0 1.0609 0 +H H8 1 0.96455445 0.26421674 0.20034349 1 0 0.100269 0 0.992891 0 0 0.109368 0 1.059086 0 0 0.112846 0 1.056907 0 0 0.100443 0.106842 0 1.060834 0 +H H9 1 0.46453061 0.73576920 0.29965768 1 0 0.100395 0 0.992767 0 0 0.109447 0 1.059006 0 0 0.112926 0 1.056828 0 0 0.100479 0.10692 0 1.060751 0 +H H10 1 0.90279386 0.17360314 0.70788614 1 0 0.129597 0 0.934423 0 0 0.144017 0 0.987714 0 0 0.14752 0 0.985663 0 0 0.113676 0.141463 0 0.989405 0 +H H11 1 0.40277160 0.82637514 0.79211135 1 0 0.12956 0 0.934407 0 0 0.143972 0 0.987698 0 0 0.147475 0 0.985647 0 0 0.11369 0.141415 0 0.989382 0 +H H12 1 0.09719674 0.82637854 0.29210793 1 0 0.129576 0 0.93435 0 0 0.143992 0 0.98765 0 0 0.147497 0 0.985594 0 0 0.113672 0.141441 0 0.989335 0 +H H13 1 0.59725922 0.17363318 0.20788878 1 0 0.129591 0 0.934521 0 0 0.143952 0 0.987868 0 0 0.147459 0 0.985814 0 0 0.113644 0.141393 0 0.989553 0 +H H14 1 0.91346052 0.82579900 0.72154240 1 0 0.108066 0 0.963072 0 0 0.11585 0 1.026121 0 0 0.118176 0 1.023551 0 0 0.136293 0.114249 0 1.027846 0 +H H15 1 0.41350417 0.17417654 0.77846594 1 0 0.108115 0 0.96279 0 0 0.115738 0 1.026085 0 0 0.11805 0 1.023509 0 0 0.136278 0.11414 0 1.027807 0 +H H16 1 0.08652863 0.17418987 0.27847049 1 0 0.108099 0 0.962839 0 0 0.115845 0 1.025972 0 0 0.118171 0 1.023402 0 0 0.136275 0.114241 0 1.027707 0 +H H17 1 0.58651228 0.82581780 0.22153481 1 0 0.10818 0 0.962949 0 0 0.115834 0 1.026159 0 0 0.118156 0 1.023588 0 0 0.136321 0.114234 0 1.027881 0 +H H18 1 0.95783206 0.29698628 0.90842604 1 0 0.114656 0 0.974362 0 0 0.123115 0 1.04092 0 0 0.125576 0 1.040229 0 0 0.103143 0.121329 0 1.041691 0 +H H19 1 0.45781965 0.70298051 0.59157237 1 0 0.114696 0 0.974179 0 0 0.123141 0 1.040732 0 0 0.125625 0 1.040021 0 0 0.103165 0.121356 0 1.041501 0 +H H20 1 0.04216571 0.70297026 0.09157035 1 0 0.114613 0 0.974255 0 0 0.123075 0 1.04079 0 0 0.125558 0 1.040079 0 0 0.103149 0.121292 0 1.041561 0 +H H21 1 0.54219536 0.29700679 0.40842431 1 0 0.11465 0 0.974247 0 0 0.123116 0 1.040797 0 0 0.125601 0 1.040082 0 0 0.103127 0.121335 0 1.041558 0 +H H22 1 0.02506861 0.62829081 0.90242130 1 0 0.089559 0 0.979487 0 0 0.096471 0 1.047324 0 0 0.098466 0 1.045796 0 0 0.096627 0.095024 0 1.048599 0 +H H23 1 0.52507042 0.37169245 0.59758218 1 0 0.089636 0 0.979407 0 0 0.096536 0 1.047277 0 0 0.098543 0 1.045709 0 0 0.096636 0.095087 0 1.048551 0 +H H24 1 0.97494928 0.37167696 0.09757939 1 0 0.089704 0 0.97943 0 0 0.096592 0 1.047296 0 0 0.098594 0 1.045736 0 0 0.096667 0.095141 0 1.048577 0 +H H25 1 0.47493597 0.62830333 0.40242234 1 0 0.089634 0 0.979409 0 0 0.096578 0 1.047216 0 0 0.098583 0 1.04565 0 0 0.096661 0.095124 0 1.048493 0 +H H26 1 0.87853352 0.01668308 0.85417519 1 0 0.384668 0 0.823306 0 0 0.363105 0 0.894382 0 0 0.372483 0 0.88236 0 0 0.329239 0.355968 0 0.90378 0 +H H27 1 0.37850439 0.98329956 0.64582544 1 0 0.384775 0 0.823205 0 0 0.363247 0 0.894212 0 0 0.372621 0 0.882202 0 0 0.329301 0.356114 0 0.903597 0 +H H28 1 0.12146425 0.98329721 0.14581927 1 0 0.384609 0 0.823336 0 0 0.363062 0 0.894392 0 0 0.37244 0 0.882375 0 0 0.329201 0.355926 0 0.903791 0 +H H29 1 0.62151493 0.01669894 0.35417232 1 0 0.384673 0 0.823201 0 0 0.363164 0 0.894177 0 0 0.372534 0 0.882178 0 0 0.329302 0.356029 0 0.903562 0 +Pt Pt30 1 0.49997234 0.00003383 0.50000676 1 0 0.046268 0 4.125127 0 0 0.046171 0 4.740149 0 0 0.046483 0 4.689485 0 0 0.50795 0.044131 0 4.781932 0 +Pt Pt31 1 0.00001295 0.99999431 0.99999653 1 0 0.046131 0 4.125293 0 0 0.046114 0 4.740222 0 0 0.046428 0 4.689548 0 0 0.508045 0.044031 0 4.782251 0 +C C32 1 0.69486866 0.80003360 0.49607674 1 0 0.055568 0 3.582799 0 0 0.032959 0 3.940389 0 0 0.044736 0 3.942629 0 0 -0.007546 0.025234 0 3.940502 0 +C C33 1 0.19489700 0.19999437 0.00392310 1 0 0.055739 0 3.583216 0 0 0.033111 0 3.940805 0 0 0.044894 0 3.943044 0 0 -0.007409 0.025344 0 3.941098 0 +C C34 1 0.30508458 0.20003350 0.50393119 1 0 0.055503 0 3.583889 0 0 0.032877 0 3.941474 0 0 0.04466 0 3.943712 0 0 -0.007521 0.02508 0 3.941694 0 +C C35 1 0.80511370 0.79999154 0.99607443 1 0 0.055612 0 3.583324 0 0 0.032985 0 3.940911 0 0 0.044762 0 3.943148 0 0 -0.007445 0.025232 0 3.941193 0 +C C36 1 0.99364321 0.43542551 0.63056975 1 0 0.152878 0 3.578808 0 0 0.090172 0 3.848552 0 0 0.104403 0 3.859776 0 0 0.163644 0.081027 0 3.840656 0 +C C37 1 0.49364194 0.56459280 0.86942759 1 0 0.15286 0 3.578155 0 0 0.090182 0 3.847877 0 0 0.104417 0 3.859098 0 0 0.163683 0.081045 0 3.840005 0 +C C38 1 0.00633302 0.56460373 0.36942646 1 0 0.152629 0 3.578475 0 0 0.089995 0 3.848257 0 0 0.104231 0 3.859477 0 0 0.163724 0.080852 0 3.840358 0 +C C39 1 0.50636445 0.43541271 0.13057193 1 0 0.152793 0 3.578391 0 0 0.090137 0 3.848135 0 0 0.104366 0 3.859359 0 0 0.16369 0.080998 0 3.840269 0 +C C40 1 0.96922537 0.46247729 0.74771300 1 0 0.204202 0 3.80945 0 0 0.194195 0 4.066627 0 0 0.202691 0 4.088191 0 0 0.090801 0.188464 0 4.052138 0 +C C41 1 0.46923343 0.53749648 0.75228942 1 0 0.204288 0 3.809551 0 0 0.194151 0 4.066857 0 0 0.202654 0 4.088419 0 0 0.090881 0.188424 0 4.052371 0 +C C42 1 0.03076954 0.53749465 0.25228469 1 0 0.20421 0 3.809556 0 0 0.194205 0 4.066704 0 0 0.202709 0 4.088259 0 0 0.090819 0.188474 0 4.052211 0 +C C43 1 0.53079882 0.46250068 0.24771333 1 0 0.204089 0 3.809653 0 0 0.194105 0 4.066767 0 0 0.202604 0 4.088331 0 0 0.090848 0.188377 0 4.052273 0 +C C44 1 0.29670712 0.80960343 0.49949096 1 0 0.045742 0 3.596136 0 0 0.025519 0 3.951304 0 0 0.037489 0 3.952775 0 0 -0.010641 0.016897 0 3.953128 0 +C C45 1 0.79673774 0.19042681 0.00051213 1 0 0.045949 0 3.595397 0 0 0.025739 0 3.950528 0 0 0.037721 0 3.95198 0 0 -0.010472 0.017139 0 3.952437 0 +C C46 1 0.70322889 0.19048610 0.50052141 1 0 0.046077 0 3.59655 0 0 0.025872 0 3.951655 0 0 0.03784 0 3.953129 0 0 -0.01043 0.017271 0 3.953447 0 +C C47 1 0.20328733 0.80954931 0.99948440 1 0 0.045772 0 3.596349 0 0 0.025562 0 3.951434 0 0 0.037533 0 3.952899 0 0 -0.010518 0.016956 0 3.953359 0 +C C48 1 0.00316361 0.59067775 0.80223329 1 0 -0.19771 0 3.771122 0 0 -0.227994 0 4.037762 0 0 -0.234222 0 4.057853 0 0 -0.114391 -0.223891 0 4.02432 0 +C C49 1 0.50315554 0.40930003 0.69776863 1 0 -0.197563 0 3.770892 0 0 -0.227756 0 4.037552 0 0 -0.233994 0 4.057656 0 0 -0.11432 -0.223639 0 4.024049 0 +C C50 1 0.99684566 0.40929562 0.19776725 1 0 -0.197546 0 3.770734 0 0 -0.227836 0 4.037373 0 0 -0.234074 0 4.057476 0 0 -0.114354 -0.223733 0 4.023908 0 +C C51 1 0.49685085 0.59069152 0.30223289 1 0 -0.197545 0 3.770978 0 0 -0.227797 0 4.037616 0 0 -0.234029 0 4.057709 0 0 -0.114354 -0.223701 0 4.024178 0 +C C52 1 0.93246217 0.27415490 0.74996596 1 0 -0.276752 0 3.687552 0 0 -0.306427 0 3.944602 0 0 -0.313432 0 3.961701 0 0 -0.10895 -0.301851 0 3.933268 0 +C C53 1 0.43244106 0.72581762 0.75003198 1 0 -0.276779 0 3.687547 0 0 -0.306377 0 3.944583 0 0 -0.313388 0 3.961691 0 0 -0.10902 -0.301782 0 3.933223 0 +C C54 1 0.06752843 0.72581840 0.25002812 1 0 -0.276884 0 3.687485 0 0 -0.306531 0 3.94451 0 0 -0.313537 0 3.96161 0 0 -0.109032 -0.30195 0 3.933164 0 +C C55 1 0.56758257 0.27417948 0.24996569 1 0 -0.276638 0 3.687667 0 0 -0.306292 0 3.944626 0 0 -0.313294 0 3.961732 0 0 -0.108997 -0.301701 0 3.933274 0 +C C56 1 0.92825149 0.21711875 0.80850848 1 0 0.336675 0 3.832313 0 0 0.331802 0 4.095862 0 0 0.34307 0 4.1121 0 0 0.078794 0.324027 0 4.08475 0 +C C57 1 0.42822766 0.78284262 0.69149026 1 0 0.336722 0 3.832314 0 0 0.331863 0 4.095798 0 0 0.343132 0 4.112039 0 0 0.078839 0.324088 0 4.084695 0 +C C58 1 0.07174916 0.78285176 0.19148637 1 0 0.336777 0 3.831991 0 0 0.331883 0 4.095553 0 0 0.343154 0 4.111786 0 0 0.078859 0.324109 0 4.084443 0 +C C59 1 0.57179310 0.21714052 0.30850942 1 0 0.336419 0 3.832841 0 0 0.331686 0 4.09617 0 0 0.342942 0 4.112429 0 0 0.078886 0.323912 0 4.08506 0 +C C60 1 0.94241163 0.71421780 0.68282644 1 0 0.135789 0 3.6731 0 0 0.079519 0 3.952784 0 0 0.08913 0 3.966981 0 0 0.149246 0.073528 0 3.942563 0 +C C61 1 0.44243559 0.28577714 0.81718188 1 0 0.135989 0 3.672957 0 0 0.079779 0 3.952713 0 0 0.089419 0 3.966889 0 0 0.149346 0.073778 0 3.942498 0 +C C62 1 0.05757897 0.28579620 0.31718276 1 0 0.135726 0 3.673083 0 0 0.07943 0 3.952804 0 0 0.089047 0 3.967002 0 0 0.149156 0.073431 0 3.942579 0 +C C63 1 0.55757655 0.71421721 0.18282025 1 0 0.135747 0 3.673165 0 0 0.079563 0 3.952863 0 0 0.089181 0 3.967058 0 0 0.149292 0.07357 0 3.942644 0 +C C64 1 0.96152809 0.34373986 0.86332717 1 0 -0.190429 0 3.718943 0 0 -0.215935 0 3.969554 0 0 -0.222614 0 3.991206 0 0 -0.105122 -0.211566 0 3.955128 0 +C C65 1 0.46152199 0.65623810 0.63667183 1 0 -0.190434 0 3.718999 0 0 -0.215953 0 3.969666 0 0 -0.222654 0 3.991295 0 0 -0.105146 -0.211595 0 3.95526 0 +C C66 1 0.03847112 0.65622646 0.13666883 1 0 -0.190325 0 3.718716 0 0 -0.215855 0 3.969415 0 0 -0.222551 0 3.991039 0 0 -0.10513 -0.21149 0 3.954995 0 +C C67 1 0.53850739 0.34375059 0.36332355 1 0 -0.190497 0 3.719227 0 0 -0.21609 0 3.969894 0 0 -0.222787 0 3.991529 0 0 -0.105255 -0.211725 0 3.955474 0 +C C68 1 0.99857290 0.52990346 0.85971708 1 0 -0.005868 0 3.774291 0 0 -0.019643 0 4.02894 0 0 -0.017013 0 4.048744 0 0 -0.087533 -0.021246 0 4.015411 0 +C C69 1 0.49856141 0.47007152 0.64028340 1 0 -0.005972 0 3.774371 0 0 -0.019737 0 4.029018 0 0 -0.017107 0 4.048851 0 0 -0.087547 -0.021334 0 4.015497 0 +C C70 1 0.00144067 0.47006428 0.14027992 1 0 -0.006051 0 3.774309 0 0 -0.019812 0 4.028988 0 0 -0.017187 0 4.048825 0 0 -0.087573 -0.021409 0 4.015464 0 +C C71 1 0.50144355 0.52992282 0.35971689 1 0 -0.005939 0 3.774404 0 0 -0.019751 0 4.029038 0 0 -0.017121 0 4.048877 0 0 -0.087509 -0.021353 0 4.015513 0 +N N72 1 0.18405816 0.68994496 0.50006331 1 0 -0.316485 0 3.321475 0 0 -0.289776 0 3.629152 0 0 -0.304067 0 3.641536 0 0 -0.384344 -0.28144 0 3.618643 0 +N N73 1 0.68405837 0.31008493 0.99993955 1 0 -0.316727 0 3.321301 0 0 -0.290053 0 3.629024 0 0 -0.304335 0 3.64139 0 0 -0.384652 -0.281727 0 3.618628 0 +N N74 1 0.81588789 0.31011654 0.49994340 1 0 -0.316761 0 3.322163 0 0 -0.290063 0 3.629821 0 0 -0.304353 0 3.642199 0 0 -0.384495 -0.281742 0 3.619333 0 +N N75 1 0.31595233 0.68990940 0.00006028 1 0 -0.316377 0 3.322224 0 0 -0.289685 0 3.629867 0 0 -0.303969 0 3.642248 0 0 -0.384459 -0.281353 0 3.619465 0 +N N76 1 0.96877288 0.53064188 0.68990101 1 0 -0.125609 0 3.594076 0 0 -0.034161 0 3.806407 0 0 -0.051936 0 3.83181 0 0 -0.217003 -0.022268 0 3.788893 0 +N N77 1 0.46878231 0.46934582 0.81009756 1 0 -0.125989 0 3.594318 0 0 -0.034479 0 3.806654 0 0 -0.052264 0 3.832053 0 0 -0.217204 -0.022582 0 3.789152 0 +N N78 1 0.03122346 0.46935522 0.31009713 1 0 -0.125747 0 3.594172 0 0 -0.034249 0 3.806414 0 0 -0.05203 0 3.831813 0 0 -0.217083 -0.02235 0 3.788891 0 +N N79 1 0.53123126 0.53065269 0.18990157 1 0 -0.125634 0 3.594214 0 0 -0.034191 0 3.806513 0 0 -0.051966 0 3.831914 0 0 -0.217123 -0.022297 0 3.78901 0 +N N80 1 0.80671637 0.67904626 0.49504255 1 0 -0.319215 0 3.31218 0 0 -0.290985 0 3.618814 0 0 -0.306032 0 3.632038 0 0 -0.384801 -0.282408 0 3.607903 0 +N N81 1 0.30676010 0.32099229 0.00495910 1 0 -0.319352 0 3.312491 0 0 -0.291105 0 3.619088 0 0 -0.30615 0 3.63232 0 0 -0.384997 -0.282505 0 3.608247 0 +N N82 1 0.19322537 0.32101381 0.50496085 1 0 -0.31914 0 3.313155 0 0 -0.290886 0 3.61972 0 0 -0.305937 0 3.632956 0 0 -0.384799 -0.282277 0 3.60877 0 +N N83 1 0.69326066 0.67900483 0.99504042 1 0 -0.3193 0 3.31279 0 0 -0.291061 0 3.619401 0 0 -0.306102 0 3.63263 0 0 -0.384961 -0.282466 0 3.608566 0 +N N84 1 0.98384091 0.55571067 0.59095374 1 0 -0.131672 0 3.314378 0 0 -0.092907 0 3.612032 0 0 -0.110442 0 3.629841 0 0 -0.23486 -0.082044 0 3.598938 0 +N N85 1 0.48386371 0.44430775 0.90904919 1 0 -0.131793 0 3.313752 0 0 -0.093158 0 3.611591 0 0 -0.11069 0 3.629403 0 0 -0.23502 -0.082292 0 3.59854 0 +N N86 1 0.01612813 0.44433123 0.40905052 1 0 -0.131803 0 3.313791 0 0 -0.093251 0 3.61173 0 0 -0.110777 0 3.629521 0 0 -0.235193 -0.082395 0 3.598635 0 +N N87 1 0.51614987 0.55569359 0.09095241 1 0 -0.131734 0 3.313719 0 0 -0.093147 0 3.611605 0 0 -0.110673 0 3.629409 0 0 -0.235037 -0.082284 0 3.598559 0 +N N88 1 0.95193483 0.73255416 0.62373319 1 0 -0.215161 0 2.898017 0 0 -0.204729 0 3.184213 0 0 -0.211887 0 3.19956 0 0 -0.222351 -0.199493 0 3.173448 0 +N N89 1 0.45197718 0.26745890 0.87627468 1 0 -0.215126 0 2.897889 0 0 -0.204625 0 3.184083 0 0 -0.211789 0 3.199424 0 0 -0.222294 -0.199378 0 3.173325 0 +N N90 1 0.04803134 0.26747805 0.37627976 1 0 -0.21492 0 2.897432 0 0 -0.204387 0 3.183634 0 0 -0.211548 0 3.198976 0 0 -0.222113 -0.199139 0 3.172858 0 +N N91 1 0.54803927 0.73254522 0.12372568 1 0 -0.215102 0 2.897843 0 0 -0.204598 0 3.184025 0 0 -0.211758 0 3.199367 0 0 -0.222283 -0.19935 0 3.173265 0 +O O92 1 0.88773309 0.03258780 0.81038025 1 0 -0.51736 0 2.105246 0 0 -0.467898 0 2.309692 0 0 -0.484604 0 2.299762 0 0 -0.350224 -0.455821 0 2.316661 0 +O O93 1 0.38770737 0.96737239 0.68961726 1 0 -0.517545 0 2.10499 0 0 -0.468111 0 2.309457 0 0 -0.484798 0 2.299479 0 0 -0.350317 -0.456044 0 2.316439 0 +O O94 1 0.11225894 0.96737989 0.18961214 1 0 -0.517278 0 2.105023 0 0 -0.467846 0 2.309505 0 0 -0.484554 0 2.299569 0 0 -0.350161 -0.455769 0 2.316477 0 +O O95 1 0.61231770 0.03261490 0.31037804 1 0 -0.51721 0 2.105245 0 0 -0.467831 0 2.309662 0 0 -0.484524 0 2.299717 0 0 -0.350227 -0.455758 0 2.316626 0 diff --git a/qmof_database/relaxed_structures/qmof-2f8901b.cif b/qmof_database/relaxed_structures/qmof-2f8901b.cif new file mode 100644 index 0000000000000000000000000000000000000000..4e054acdb9e3a84a5ef97f8fc66034d4774d8271 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-2f8901b.cif @@ -0,0 +1,160 @@ +# generated using pymatgen +data_NaZnH7C11O8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.71555747 +_cell_length_b 10.13490966 +_cell_length_c 18.07740000 +_cell_angle_alpha 101.54970539 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NaZnH7C11O8 +_chemical_formula_sum 'Na4 Zn4 H28 C44 O32' +_cell_volume 1205.46277377 +_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 +Na Na0 1 0.75094287 0.02505113 0.01478163 1 0 0.913617 0 0.377136 0 0 0.872898 0 0.525066 0 0 0.88505 0 0.500609 0 0.8876 0 0.706967 0.863891 0 0.54267 0 +Na Na1 1 0.25094566 0.97494870 0.48521840 1 0 0.913604 0 0.377145 0 0 0.872893 0 0.525065 0 0 0.885051 0 0.500599 0 0.887579 0 0.706963 0.86389 0 0.542667 0 +Na Na2 1 0.24905602 0.97495172 0.98521874 1 0 0.913603 0 0.377145 0 0 0.872907 0 0.525052 0 0 0.885059 0 0.500595 0 0.887652 0 0.706971 0.863898 0 0.542656 0 +Na Na3 1 0.74905621 0.02504912 0.51478196 1 0 0.913607 0 0.377146 0 0 0.872908 0 0.52505 0 0 0.885061 0 0.50059 0 0.887649 0 0.706977 0.863904 0 0.542652 0 +Zn Zn4 1 0.19321553 0.64302097 0.84093024 1 0 1.183224 0 1.728847 0 0 1.005739 0 2.207597 0 0 1.057551 0 2.141448 0 1.356223 0 0.704214 0.968959 0 2.253583 0 +Zn Zn5 1 0.69321870 0.35697684 0.65907067 1 0 1.18324 0 1.728703 0 0 1.005765 0 2.207454 0 0 1.05758 0 2.141308 0 1.356235 0 0.70425 0.968984 0 2.25344 0 +Zn Zn6 1 0.80678336 0.35698188 0.15906958 1 0 1.183254 0 1.728706 0 0 1.005797 0 2.207437 0 0 1.057612 0 2.141287 0 1.356223 0 0.704264 0.969015 0 2.253426 0 +Zn Zn7 1 0.30678168 0.64302198 0.34092980 1 0 1.18324 0 1.728789 0 0 1.00576 0 2.207561 0 0 1.057567 0 2.141412 0 1.356202 0 0.704207 0.96898 0 2.253546 0 +H H8 1 0.84112600 0.93968476 0.81804462 1 0 0.105089 0 0.935658 0 0 0.116243 0 0.992167 0 0 0.11996 0 0.988876 0 0.110813 0 0.114157 0.113558 0 0.994552 0 +H H9 1 0.34112581 0.06031305 0.68195685 1 0 0.105088 0 0.935664 0 0 0.116293 0 0.992114 0 0 0.120011 0 0.988822 0 0.11084 0 0.114179 0.113606 0 0.994501 0 +H H10 1 0.15887586 0.06031305 0.18195685 1 0 0.105046 0 0.935632 0 0 0.116249 0 0.992094 0 0 0.119969 0 0.9888 0 0.110849 0 0.114167 0.113563 0 0.994482 0 +H H11 1 0.65886861 0.93968275 0.31804329 1 0 0.105028 0 0.93572 0 0 0.116268 0 0.992136 0 0 0.119987 0 0.988842 0 0.110719 0 0.114172 0.113581 0 0.994524 0 +H H12 1 0.30321236 0.53734599 0.63722646 1 0 0.114216 0 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0 -1.203366 0 -0.430731 -0.664784 0 2.194224 0 +O O94 1 0.41912381 0.05010528 0.09201949 1 0 -0.714151 0 1.938239 0 0 -0.679057 0 2.183893 0 0 -0.699486 0 2.168477 0 -1.203337 0 -0.430693 -0.664774 0 2.194262 0 +O O95 1 0.91911804 0.94989757 0.40797978 1 0 -0.714127 0 1.938081 0 0 -0.679042 0 2.183786 0 0 -0.699464 0 2.168351 0 -1.203478 0 -0.430724 -0.664762 0 2.194156 0 +O O96 1 0.91499775 0.47983262 0.64094848 1 0 -0.636911 0 2.042073 0 0 -0.566183 0 2.313053 0 0 -0.59607 0 2.29843 0 -1.179272 0 -0.308341 -0.545333 0 2.322886 0 +O O97 1 0.41499459 0.52016519 0.85905188 1 0 -0.636892 0 2.042227 0 0 -0.566129 0 2.313156 0 0 -0.596016 0 2.298527 0 -1.179321 0 -0.308325 -0.545281 0 2.322991 0 +O O98 1 0.08500709 0.52016721 0.35905377 1 0 -0.636891 0 2.042069 0 0 -0.566181 0 2.313044 0 0 -0.596071 0 2.298422 0 -1.179298 0 -0.308332 -0.54533 0 2.322875 0 +O O99 1 0.58499983 0.47983866 0.14094805 1 0 -0.636744 0 2.042311 0 0 -0.566076 0 2.313245 0 0 -0.595961 0 2.298618 0 -1.179318 0 -0.308314 -0.545228 0 2.323087 0 +O O100 1 0.85077524 0.76335300 0.56900655 1 0 -0.270651 0 2.340916 0 0 -0.204981 0 2.576674 0 0 -0.221482 0 2.576142 0 -1.078966 0 -0.170759 -0.193201 0 2.576564 0 +O O101 1 0.35077505 0.23664783 0.93099304 1 0 -0.27057 0 2.340985 0 0 -0.204946 0 2.576727 0 0 -0.221444 0 2.576194 0 -1.078996 0 -0.170765 -0.193166 0 2.576616 0 +O O102 1 0.14922663 0.23664682 0.43099404 1 0 -0.270635 0 2.340937 0 0 -0.204986 0 2.576705 0 0 -0.221479 0 2.57617 0 -1.078979 0 -0.170767 -0.193201 0 2.576594 0 +O O103 1 0.64922235 0.76335300 0.06900545 1 0 -0.27065 0 2.341028 0 0 -0.204989 0 2.576762 0 0 -0.221496 0 2.576235 0 -1.079028 0 -0.170782 -0.193197 0 2.576649 0 +O O104 1 0.49590522 0.62495596 0.42442525 1 0 -0.663374 0 2.034208 0 0 -0.587976 0 2.3035 0 0 -0.617834 0 2.287579 0 -1.187765 0 -0.324251 -0.56701 0 2.313741 0 +O O105 1 0.99590988 0.37504387 0.07557423 1 0 -0.663287 0 2.034389 0 0 -0.587846 0 2.303657 0 0 -0.617734 0 2.287783 0 -1.18786 0 -0.324195 -0.566881 0 2.313898 0 +O O106 1 0.50409665 0.37504185 0.57557345 1 0 -0.663245 0 2.034399 0 0 -0.587826 0 2.30365 0 0 -0.617708 0 2.287757 0 -1.187947 0 -0.324204 -0.56686 0 2.313887 0 +O O107 1 0.00409646 0.62495797 0.92442603 1 0 -0.663413 0 2.034297 0 0 -0.587985 0 2.303564 0 0 -0.617852 0 2.287642 0 -1.187778 0 -0.324236 -0.567017 0 2.313802 0 +O O108 1 0.53335557 0.84003514 0.48919711 1 0 -0.716482 0 1.952703 0 0 -0.675116 0 2.192097 0 0 -0.696869 0 2.178472 0 -1.223075 0 -0.437011 -0.659873 0 2.201014 0 +O O109 1 0.03335836 0.15996267 0.01080492 1 0 -0.716477 0 1.95252 0 0 -0.675105 0 2.191958 0 0 -0.696856 0 2.17833 0 -1.223019 0 -0.437004 -0.659857 0 2.200871 0 +O O110 1 0.46664480 0.15995965 0.51080513 1 0 -0.716484 0 1.952515 0 0 -0.675118 0 2.191905 0 0 -0.696872 0 2.178278 0 -1.223061 0 -0.437014 -0.659874 0 2.200822 0 +O O111 1 0.96664053 0.84003615 0.98919611 1 0 -0.716401 0 1.952833 0 0 -0.675056 0 2.192234 0 0 -0.696804 0 2.178602 0 -1.223148 0 -0.436966 -0.659811 0 2.201151 0 diff --git a/qmof_database/relaxed_structures/qmof-2fd7be7.cif b/qmof_database/relaxed_structures/qmof-2fd7be7.cif new file mode 100644 index 0000000000000000000000000000000000000000..745175c78a7ca7e86ed20813c7710030a2661e12 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-2fd7be7.cif @@ -0,0 +1,225 @@ +# generated using pymatgen +data_ZnCuH15C23N3O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 14.87321341 +_cell_length_b 15.34554735 +_cell_length_c 15.34553489 +_cell_angle_alpha 83.77861868 +_cell_angle_beta 61.19044045 +_cell_angle_gamma 61.19071816 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnCuH15C23N3O5 +_chemical_formula_sum 'Zn4 Cu4 H60 C92 N12 O20' +_cell_volume 2653.85536708 +_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 0.37694271 0.25074038 0.64299743 1 1.295265 2.9e-05 0.669096 0.834387 2.5e-05 2.364855 0.0 +Zn Zn1 1 0.12306099 0.35700020 0.74926053 1 1.288094 -2.9e-05 0.669068 0.834356 -2.5e-05 2.364979 0.0 +Zn Zn2 1 0.62305350 0.74928288 0.35700131 1 1.295171 -2.9e-05 0.669149 0.83444 -2.6e-05 2.364597 0.0 +Zn Zn3 1 0.87694352 0.64299908 0.25071729 1 1.287883 2.9e-05 0.669128 0.834424 2.6e-05 2.364649 0.0 +Cu Cu4 1 0.00890732 0.89938283 0.50049336 1 0.878733 0.193679 0.707356 0.577547 0.305584 2.457617 0.195 +Cu Cu5 1 0.49109246 0.49950452 0.10061987 1 0.878747 -0.19369 0.707375 0.577525 -0.305599 2.457624 -0.195 +Cu Cu6 1 0.99106307 0.10068037 0.49951782 1 0.878756 -0.193359 0.707292 0.577338 -0.305107 2.457383 -0.195 +Cu Cu7 1 0.50894150 0.50047140 0.89932060 1 0.878846 0.193352 0.707339 0.577397 0.305097 2.457342 0.195 +H H8 1 0.44662884 0.93837845 0.63232338 1 0.07063 1.9e-05 0.102278 0.104452 1.6e-05 1.018485 0.0 +H H9 1 0.05338473 0.36766441 0.06161633 1 0.070762 -1.9e-05 0.102305 0.10443 -1.6e-05 1.018488 0.0 +H H10 1 0.55336178 0.06165464 0.36766978 1 0.070576 -1.8e-05 0.102242 0.10435 -1.6e-05 1.01865 0.0 +H H11 1 0.94661925 0.63234392 0.93835167 1 0.070866 1.8e-05 0.102283 0.104386 1.6e-05 1.018534 0.0 +H H12 1 0.44392587 0.77897436 0.63063554 1 0.094372 4e-06 0.100101 0.10277 -1.4e-05 1.034918 0.0 +H H13 1 0.05608658 0.36935421 0.22102164 1 0.09423 -4e-06 0.100089 0.102829 1.4e-05 1.034928 0.0 +H H14 1 0.55606616 0.22105484 0.36938343 1 0.093802 -5e-06 0.100062 0.102785 1.4e-05 1.034933 0.0 +H H15 1 0.94391735 0.63062861 0.77895036 1 0.093895 5e-06 0.100043 0.102734 -1.4e-05 1.03498 0.0 +H H16 1 0.06727168 0.94828444 0.74684025 1 0.061889 -1.2e-05 0.101217 0.101178 -9e-06 1.003199 0.0 +H H17 1 0.43273875 0.25315802 0.05171044 1 0.061708 1.2e-05 0.101178 0.101153 9e-06 1.003264 0.0 +H H18 1 0.93271363 0.05173497 0.25320178 1 0.075567 1.2e-05 0.101213 0.10111 9e-06 1.0034 0.0 +H H19 1 0.56727054 0.74679919 0.94827216 1 0.075572 -1.2e-05 0.101165 0.101056 -9e-06 1.003601 0.0 +H H20 1 0.07229875 0.10709475 0.75069854 1 0.106291 8e-06 0.104529 0.112916 -9e-06 0.993633 0.0 +H H21 1 0.42771243 0.24929823 0.89289905 1 0.106078 -8e-06 0.104501 0.112854 9e-06 0.993676 0.0 +H H22 1 0.92769302 0.89292554 0.24930389 1 0.106459 -8e-06 0.104538 0.112936 9e-06 0.993575 0.0 +H H23 1 0.57229004 0.75069655 0.10708280 1 0.106207 8e-06 0.104512 0.112939 -9e-06 0.993561 0.0 +H H24 1 0.42975987 0.67252161 0.56323522 1 0.094302 -0.000114 0.102881 0.10604 -0.000137 1.024508 0.0 +H H25 1 0.07024582 0.43676512 0.32747075 1 0.094361 0.000115 0.102916 0.106071 0.000137 1.024445 0.0 +H H26 1 0.57024397 0.32749083 0.43681518 1 0.091582 0.000115 0.102955 0.106082 0.000137 1.024437 0.0 +H H27 1 0.92974582 0.56319075 0.67251631 1 0.093873 -0.000115 0.102963 0.106074 -0.000137 1.024408 0.0 +H H28 1 0.42053028 0.51630594 0.55821443 1 0.097589 -8e-06 0.102057 0.103252 5e-05 1.027695 0.0 +H H29 1 0.07946734 0.44179060 0.48369091 1 0.097622 8e-06 0.102073 0.103298 -5e-05 1.027575 0.0 +H H30 1 0.57948968 0.48370107 0.44184140 1 0.09634 9e-06 0.102042 0.103211 -5e-05 1.027599 0.0 +H H31 1 0.92050803 0.55816016 0.51630231 1 0.096441 -9e-06 0.102047 0.103205 5e-05 1.027592 0.0 +H H32 1 0.06837716 0.65720126 0.80790697 1 0.095839 3.6e-05 0.100457 0.100835 3.7e-05 1.051604 0.0 +H H33 1 0.43161794 0.19209745 0.34280436 1 0.095882 -3.6e-05 0.10047 0.100852 -3.7e-05 1.05162 0.0 +H H34 1 0.93162941 0.34279697 0.19212866 1 0.095487 -3.6e-05 0.100367 0.100781 -3.7e-05 1.05157 0.0 +H H35 1 0.56836719 0.80787115 0.65719939 1 0.095397 3.7e-05 0.100367 0.100818 3.7e-05 1.051497 0.0 +H H36 1 0.07353677 0.81476175 0.81343487 1 0.057723 2.3e-05 0.102734 0.103108 1.3e-05 1.002434 0.0 +H H37 1 0.42646608 0.18656349 0.18524059 1 0.057727 -2.3e-05 0.102767 0.103203 -1.3e-05 1.002443 0.0 +H H38 1 0.92645875 0.18524107 0.18660478 1 0.057993 -2.3e-05 0.102698 0.103043 -1.3e-05 1.002477 0.0 +H H39 1 0.57353063 0.81339827 0.81475913 1 0.058285 2.3e-05 0.102697 0.103101 1.3e-05 1.002475 0.0 +H H40 1 0.54779271 0.31403761 0.60159145 1 0.084049 -0.001522 0.117584 0.088294 -0.00142 1.033804 0.0 +H H41 1 0.95221665 0.39839903 0.68596356 1 0.083936 0.001522 0.117584 0.088263 0.001419 1.033862 0.0 +H H42 1 0.45218972 0.68600443 0.39842805 1 0.084577 0.001525 0.117569 0.088266 0.001421 1.03356 0.0 +H H43 1 0.04780226 0.60157768 0.31399948 1 0.084479 -0.001524 0.117604 0.088338 -0.001421 1.033567 0.0 +H H44 1 0.57509647 0.03560380 0.57720943 1 0.10566 0.00018 0.124017 0.10116 0.000154 0.995524 0.0 +H H45 1 0.92490863 0.42278796 0.96439684 1 0.105698 -0.00018 0.123999 0.101108 -0.000153 0.995552 0.0 +H H46 1 0.42489032 0.96443595 0.42281023 1 0.105672 -0.000178 0.123982 0.100998 -0.000152 0.995808 0.0 +H H47 1 0.07511097 0.57719025 0.03556507 1 0.105715 0.000178 0.123975 0.101002 0.000152 0.995777 0.0 +H H48 1 0.75200275 0.88070163 0.52034069 1 0.103439 0.005007 0.119694 0.090603 0.003134 0.979804 0.002 +H H49 1 0.74799832 0.47965919 0.11930113 1 0.103368 -0.005007 0.119695 0.090616 -0.003134 0.979831 -0.002 +H H50 1 0.24793915 0.11936171 0.47970135 1 0.103426 -0.004994 0.119667 0.090493 -0.003124 0.979898 -0.002 +H H51 1 0.25206334 0.52029771 0.88063884 1 0.103598 0.004993 0.119666 0.090479 0.003125 0.979856 0.002 +H H52 1 0.03042339 0.73569937 0.37226790 1 0.049828 -0.000112 0.108449 0.092113 -0.00045 0.983123 0.001 +H H53 1 0.46957946 0.62773247 0.26429885 1 0.049784 0.000113 0.108457 0.092151 0.00045 0.983083 -0.001 +H H54 1 0.96951790 0.26430843 0.62778543 1 0.049596 0.00012 0.108501 0.092237 0.000455 0.983367 -0.001 +H H55 1 0.53048230 0.37221069 0.73569399 1 0.049518 -0.000119 0.108499 0.092301 -0.000454 0.983304 0.001 +H H56 1 0.92671165 0.71463113 0.48169085 1 0.069999 0.002867 0.10344 0.090912 0.001735 1.027466 0.002 +H H57 1 0.57328684 0.51830908 0.28537154 1 0.070028 -0.002867 0.103431 0.09089 -0.001735 1.02738 -0.002 +H H58 1 0.07322698 0.28541632 0.51838891 1 0.070074 -0.002859 0.103478 0.090842 -0.001731 1.027594 -0.002 +H H59 1 0.42677515 0.48160949 0.71458661 1 0.070077 0.002859 0.103504 0.090892 0.001731 1.027553 0.002 +H H60 1 0.03531565 0.68855223 0.56901535 1 0.054459 -0.000663 0.105611 0.095771 -0.000379 0.95971 0.0 +H H61 1 0.46467981 0.43098815 0.31144919 1 0.054523 0.000663 0.105614 0.095786 0.000379 0.959721 0.0 +H H62 1 0.96463794 0.31149596 0.43103390 1 0.054518 0.000663 0.105688 0.095728 0.000379 0.959374 0.0 +H H63 1 0.53536843 0.56896130 0.68851019 1 0.054695 -0.000663 0.105697 0.095682 -0.000379 0.959384 0.0 +H H64 1 0.14595637 0.62518728 0.44084205 1 0.131224 0.001333 0.091618 0.065137 -0.002315 1.062626 0.002 +H H65 1 0.35404141 0.55916265 0.37481468 1 0.130885 -0.00133 0.091618 0.065152 0.002316 1.062657 -0.002 +H H66 1 0.85399425 0.37485934 0.55922634 1 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3.798709 0.081 +N N171 1 0.37320652 0.51696072 0.23649453 1 -1.198877 -0.101448 -0.385744 -0.223317 -0.074713 3.798536 -0.081 +O O172 1 0.35872993 0.12368665 0.67172904 1 -1.165263 0.0 -0.319228 -0.54761 -1.8e-05 2.310632 0.0 +O O173 1 0.14127889 0.32826618 0.87631043 1 -1.164999 -0.0 -0.319373 -0.547834 1.8e-05 2.310643 0.0 +O O174 1 0.64124041 0.87635102 0.32828874 1 -1.164738 0.0 -0.31911 -0.547531 1.8e-05 2.310867 0.0 +O O175 1 0.85874867 0.67171420 0.12365210 1 -1.164695 -0.0 -0.319209 -0.547697 -1.8e-05 2.310733 0.0 +O O176 1 0.16525126 0.21065766 0.71583629 1 -1.175222 -1e-05 -0.319074 -0.55462 -5.5e-05 2.339871 0.0 +O O177 1 0.33475969 0.28416074 0.78933650 1 -1.175161 1e-05 -0.318993 -0.554523 5.5e-05 2.339968 0.0 +O O178 1 0.83473114 0.78935757 0.28414367 1 -1.174741 1e-05 -0.318877 -0.554291 5.5e-05 2.339662 0.0 +O O179 1 0.66525759 0.71585788 0.21064835 1 -1.174989 -1e-05 -0.318994 -0.554498 -5.5e-05 2.339708 0.0 +O O180 1 0.34405883 0.40004803 0.62870387 1 -1.182086 0.00014 -0.318065 -0.551523 0.000162 2.319372 0.0 +O O181 1 0.15593800 0.37129956 0.59995442 1 -1.182243 -0.00014 -0.318038 -0.551588 -0.000162 2.3194 0.0 +O O182 1 0.65597043 0.59995754 0.37131976 1 -1.18099 -0.00014 -0.317999 -0.551515 -0.000162 2.319201 0.0 +O O183 1 0.84402980 0.62868200 0.40004172 1 -1.180944 0.00014 -0.318018 -0.551548 0.000162 2.319255 0.0 +O O184 1 0.14899197 0.47851857 0.74546528 1 -1.170605 0.00016 -0.31534 -0.544283 9.6e-05 2.337149 0.0 +O O185 1 0.35100389 0.25453984 0.52148286 1 -1.170541 -0.00016 -0.31539 -0.544364 -9.6e-05 2.33698 0.0 +O O186 1 0.85103031 0.52147372 0.25452584 1 -1.170092 -0.00016 -0.315207 -0.544217 -9.7e-05 2.336947 0.0 +O O187 1 0.64897024 0.74547235 0.47852538 1 -1.170109 0.00016 -0.31518 -0.544183 9.7e-05 2.337052 0.0 +O O188 1 0.91137625 0.04078827 0.48304120 1 -1.119177 -0.017253 -0.351016 -0.47459 -0.014057 2.707179 -0.018 +O O189 1 0.58863386 0.51694036 0.95921180 1 -1.119043 0.017252 -0.350895 -0.474427 0.014056 2.707198 0.018 +O O190 1 0.08860057 0.95928260 0.51692056 1 -1.119204 0.017324 -0.351022 -0.474519 0.014109 2.707946 0.018 +O O191 1 0.41139765 0.48307760 0.04072347 1 -1.119397 -0.017324 -0.351069 -0.474544 -0.01411 2.707843 -0.018 diff --git a/qmof_database/relaxed_structures/qmof-31bbc88.cif b/qmof_database/relaxed_structures/qmof-31bbc88.cif new file mode 100644 index 0000000000000000000000000000000000000000..e3b7f6892f460b68e503036cd383b388eddfe490 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-31bbc88.cif @@ -0,0 +1,129 @@ +# generated using pymatgen +data_CdH14C12(N3O4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.21411110 +_cell_length_b 8.82093691 +_cell_length_c 13.07614013 +_cell_angle_alpha 90.00012634 +_cell_angle_beta 89.99965969 +_cell_angle_gamma 93.36480491 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH14C12(N3O4)2 +_chemical_formula_sum 'Cd2 H28 C24 N12 O16' +_cell_volume 830.66855205 +_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 0.99999332 0.50000115 0.49999416 1 0 1.158629 0 1.625716 0 0 0.958982 0 2.072652 0 0 1.013159 0 2.021401 0 0 0.79484 0.918025 0 2.109876 0 +Cd Cd1 1 0.49999904 0.49999539 0.00000186 1 0 1.158656 0 1.625663 0 0 0.959013 0 2.072625 0 0 1.01319 0 2.021367 0 0 0.794868 0.918051 0 2.109856 0 +H H2 1 0.36382392 0.39151568 0.58873919 1 0 0.421454 0 0.882477 0 0 0.385637 0 0.955515 0 0 0.397119 0 0.938525 0 0 0.288813 0.377365 0 0.967729 0 +H H3 1 0.13616297 0.60848201 0.08875120 1 0 0.421315 0 0.882657 0 0 0.385493 0 0.955717 0 0 0.396983 0 0.938715 0 0 0.288774 0.377222 0 0.96793 0 +H H4 1 0.63616240 0.60848876 0.41124464 1 0 0.421273 0 0.882712 0 0 0.385545 0 0.955672 0 0 0.397028 0 0.938665 0 0 0.288804 0.377275 0 0.967883 0 +H H5 1 0.86382430 0.39151111 0.91125021 1 0 0.421427 0 0.882511 0 0 0.385624 0 0.955547 0 0 0.39711 0 0.938549 0 0 0.288842 0.377355 0 0.967757 0 +H H6 1 0.19935502 0.32727050 0.66091438 1 0 0.421337 0 0.875933 0 0 0.390061 0 0.941559 0 0 0.399958 0 0.926814 0 0 0.292838 0.382864 0 0.952309 0 +H H7 1 0.30063666 0.67272750 0.16092442 1 0 0.421236 0 0.87607 0 0 0.389987 0 0.941649 0 0 0.399884 0 0.926905 0 0 0.292778 0.38279 0 0.952398 0 +H H8 1 0.80063524 0.67272836 0.33907021 1 0 0.421323 0 0.875954 0 0 0.390071 0 0.941571 0 0 0.399955 0 0.926833 0 0 0.292796 0.382881 0 0.952318 0 +H H9 1 0.69935352 0.32726909 0.83907623 1 0 0.421264 0 0.876016 0 0 0.389969 0 0.941662 0 0 0.399873 0 0.926914 0 0 0.292769 0.382771 0 0.952411 0 +H H10 1 0.98557861 0.49928702 0.26132512 1 0 0.073631 0 0.988275 0 0 0.077337 0 1.062432 0 0 0.079475 0 1.060674 0 0 0.111501 0.075646 0 1.063861 0 +H H11 1 0.51443318 0.50071070 0.76133201 1 0 0.073585 0 0.988224 0 0 0.077288 0 1.0624 0 0 0.079426 0 1.060639 0 0 0.111501 0.075595 0 1.063835 0 +H H12 1 0.01443386 0.50071233 0.73866253 1 0 0.073594 0 0.988316 0 0 0.077309 0 1.062459 0 0 0.079446 0 1.060699 0 0 0.11154 0.075621 0 1.06389 0 +H H13 1 0.48556532 0.49928607 0.23867017 1 0 0.073625 0 0.988254 0 0 0.077338 0 1.0624 0 0 0.079474 0 1.060645 0 0 0.11147 0.075647 0 1.06383 0 +H H14 1 0.00584500 0.32438292 0.11199353 1 0 0.125582 0 0.957571 0 0 0.129469 0 1.027355 0 0 0.133332 0 1.024872 0 0 0.111653 0.126503 0 1.029486 0 +H H15 1 0.49417057 0.67560980 0.61200065 1 0 0.125624 0 0.957455 0 0 0.129458 0 1.027282 0 0 0.133327 0 1.024794 0 0 0.111641 0.126483 0 1.029428 0 +H H16 1 0.99418368 0.67560544 0.88799488 1 0 0.125615 0 0.957511 0 0 0.12946 0 1.027338 0 0 0.133321 0 1.024861 0 0 0.111657 0.126497 0 1.029468 0 +H H17 1 0.50582968 0.32439609 0.38800383 1 0 0.125579 0 0.957708 0 0 0.12949 0 1.027449 0 0 0.133377 0 1.024944 0 0 0.11168 0.126515 0 1.029588 0 +H H18 1 0.11406477 0.96586428 0.32605931 1 0 0.125484 0 0.952556 0 0 0.131215 0 1.018247 0 0 0.134897 0 1.016687 0 0 0.109157 0.127671 0 1.020724 0 +H H19 1 0.38593053 0.03412975 0.82606121 1 0 0.125497 0 0.952661 0 0 0.131257 0 1.01831 0 0 0.134943 0 1.016746 0 0 0.109172 0.127712 0 1.02079 0 +H H20 1 0.88593356 0.03412795 0.67394440 1 0 0.125573 0 0.952599 0 0 0.131293 0 1.01828 0 0 0.134978 0 1.016717 0 0 0.109162 0.127744 0 1.020774 0 +H H21 1 0.61408185 0.96586733 0.17395397 1 0 0.125506 0 0.952632 0 0 0.131276 0 1.018269 0 0 0.134961 0 1.016704 0 0 0.109139 0.127728 0 1.020764 0 +H H22 1 0.09318989 0.15783349 0.46701317 1 0 0.090921 0 0.933039 0 0 0.099927 0 0.995296 0 0 0.102478 0 0.992371 0 0 0.119623 0.097954 0 0.997626 0 +H H23 1 0.40678600 0.84216392 0.96701700 1 0 0.090983 0 0.933028 0 0 0.100052 0 0.995218 0 0 0.102587 0 0.992309 0 0 0.119697 0.09808 0 0.997549 0 +H H24 1 0.90679075 0.84216743 0.53298366 1 0 0.090952 0 0.933018 0 0 0.1 0 0.995247 0 0 0.102544 0 0.992326 0 0 0.119654 0.098028 0 0.997576 0 +H H25 1 0.59322356 0.15783196 0.03299589 1 0 0.091045 0 0.933086 0 0 0.099998 0 0.995377 0 0 0.102588 0 0.992407 0 0 0.119677 0.098025 0 0.997705 0 +H H26 1 0.12441937 0.91280957 0.13585175 1 0 0.086697 0 0.936465 0 0 0.092775 0 1.007251 0 0 0.096586 0 1.002538 0 0 0.119007 0.089628 0 1.01124 0 +H H27 1 0.37558528 0.08719432 0.63586294 1 0 0.086647 0 0.936498 0 0 0.092755 0 1.007244 0 0 0.096567 0 1.002533 0 0 0.118973 0.089607 0 1.011239 0 +H H28 1 0.87559166 0.08718861 0.86414508 1 0 0.086527 0 0.936182 0 0 0.092608 0 1.007003 0 0 0.09642 0 1.002292 0 0 0.118923 0.089459 0 1.010998 0 +H H29 1 0.62441935 0.91281733 0.36415378 1 0 0.086483 0 0.936397 0 0 0.092625 0 1.007126 0 0 0.096437 0 1.002418 0 0 0.118947 0.08948 0 1.011118 0 +C C30 1 0.01278941 0.38017338 0.27217768 1 0 0.116568 0 3.721606 0 0 0.08585 0 3.97313 0 0 0.09147 0 3.99509 0 0 0.035222 0.081673 0 3.95925 0 +C C31 1 0.48721774 0.61982529 0.77218779 1 0 0.116665 0 3.721421 0 0 0.085948 0 3.972906 0 0 0.09157 0 3.99486 0 0 0.035195 0.0818 0 3.958978 0 +C C32 1 0.98721868 0.61982020 0.72780844 1 0 0.116622 0 3.721298 0 0 0.085918 0 3.972768 0 0 0.091538 0 3.994722 0 0 0.035101 0.081738 0 3.9589 0 +C C33 1 0.51278922 0.38017507 0.22781974 1 0 0.116495 0 3.721652 0 0 0.085822 0 3.973151 0 0 0.091442 0 3.995118 0 0 0.035241 0.081653 0 3.959252 0 +C C34 1 0.02422043 0.28315181 0.18953700 1 0 -0.133401 0 3.673024 0 0 -0.153817 0 3.920814 0 0 -0.16053 0 3.94205 0 0 -0.07589 -0.149432 0 3.906886 0 +C C35 1 0.47578867 0.71683872 0.68954500 1 0 -0.133489 0 3.67272 0 0 -0.153834 0 3.92055 0 0 -0.160552 0 3.941779 0 0 -0.075861 -0.149448 0 3.906639 0 +C C36 1 0.97579580 0.71683741 0.81045524 1 0 -0.133454 0 3.672569 0 0 -0.153835 0 3.920444 0 0 -0.160545 0 3.941669 0 0 -0.075811 -0.149453 0 3.906523 0 +C C37 1 0.52421444 0.28316950 0.31046483 1 0 -0.133409 0 3.672921 0 0 -0.153846 0 3.920746 0 0 -0.160563 0 3.941925 0 0 -0.075895 -0.149464 0 3.906848 0 +C C38 1 0.05935262 0.13055757 0.20745648 1 0 0.096071 0 3.778855 0 0 0.111036 0 4.009281 0 0 0.113963 0 4.032009 0 0 0.011774 0.109407 0 3.993395 0 +C C39 1 0.44065378 0.86943976 0.70746330 1 0 0.096137 0 3.778603 0 0 0.111001 0 4.00919 0 0 0.113931 0 4.031913 0 0 0.011798 0.109368 0 3.993309 0 +C C40 1 0.94065976 0.86943951 0.79253958 1 0 0.096234 0 3.778527 0 0 0.11109 0 4.009071 0 0 0.114021 0 4.031794 0 0 0.011848 0.10946 0 3.99319 0 +C C41 1 0.55935313 0.13055947 0.29254653 1 0 0.09609 0 3.778622 0 0 0.110953 0 4.009245 0 0 0.113882 0 4.03198 0 0 0.011773 0.109322 0 3.993356 0 +C C42 1 0.08543470 0.08321608 0.30865446 1 0 -0.14366 0 3.657274 0 0 -0.160581 0 3.901745 0 0 -0.168923 0 3.923743 0 0 -0.073362 -0.154553 0 3.887241 0 +C C43 1 0.41456910 0.91677808 0.80865915 1 0 -0.143757 0 3.657386 0 0 -0.160671 0 3.901902 0 0 -0.169016 0 3.923891 0 0 -0.073413 -0.15464 0 3.887399 0 +C C44 1 0.91457347 0.91677977 0.69134466 1 0 -0.14385 0 3.657289 0 0 -0.160721 0 3.901791 0 0 -0.169065 0 3.923782 0 0 -0.073409 -0.154695 0 3.887288 0 +C C45 1 0.58542819 0.08322320 0.19135527 1 0 -0.143677 0 3.65756 0 0 -0.160585 0 3.901971 0 0 -0.168932 0 3.92398 0 0 -0.073374 -0.15456 0 3.887467 0 +C C46 1 0.07179338 0.18822083 0.38734904 1 0 0.13958 0 3.693466 0 0 0.105976 0 3.946034 0 0 0.113921 0 3.964589 0 0 0.048986 0.100609 0 3.933235 0 +C C47 1 0.42819575 0.81177437 0.88735581 1 0 0.13961 0 3.693513 0 0 0.10594 0 3.94606 0 0 0.113901 0 3.964618 0 0 0.048929 0.100568 0 3.933269 0 +C C48 1 0.92819683 0.81177689 0.61264473 1 0 0.139638 0 3.693301 0 0 0.105976 0 3.945849 0 0 0.11393 0 3.964405 0 0 0.048968 0.10061 0 3.933053 0 +C C49 1 0.57181081 0.18821577 0.11265325 1 0 0.139446 0 3.693348 0 0 0.105914 0 3.94587 0 0 0.11383 0 3.964411 0 0 0.048933 0.100546 0 3.933075 0 +C C50 1 0.06524417 0.02297055 0.12303545 1 0 0.09808 0 3.62637 0 0 0.065412 0 3.887146 0 0 0.071371 0 3.899349 0 0 0.08044 0.061215 0 3.879275 0 +C C51 1 0.43476751 0.97703231 0.62304399 1 0 0.098157 0 3.626224 0 0 0.065489 0 3.887064 0 0 0.071447 0 3.899261 0 0 0.080561 0.061292 0 3.879193 0 +C C52 1 0.93477918 0.97702336 0.87696520 1 0 0.098228 0 3.626235 0 0 0.065612 0 3.887006 0 0 0.071564 0 3.899212 0 0 0.080518 0.061414 0 3.879133 0 +C C53 1 0.56523152 0.02297808 0.37697196 1 0 0.098207 0 3.62654 0 0 0.065503 0 3.887406 0 0 0.071451 0 3.899622 0 0 0.080514 0.061305 0 3.879536 0 +N N54 1 0.03487788 0.33378907 0.36959397 1 0 -0.345722 0 3.283553 0 0 -0.258109 0 3.542912 0 0 -0.280895 0 3.565326 0 0 -0.33371 -0.241685 0 3.527333 0 +N N55 1 0.46511830 0.66620397 0.86959887 1 0 -0.345847 0 3.283545 0 0 -0.258209 0 3.542918 0 0 -0.28099 0 3.565315 0 0 -0.33376 -0.24179 0 3.527352 0 +N N56 1 0.96512058 0.66620657 0.63039903 1 0 -0.345864 0 3.283373 0 0 -0.258221 0 3.542741 0 0 -0.281008 0 3.565151 0 0 -0.333761 -0.241798 0 3.527173 0 +N N57 1 0.53488432 0.33379176 0.13040637 1 0 -0.34567 0 3.28321 0 0 -0.258105 0 3.542549 0 0 -0.280894 0 3.564976 0 0 -0.333712 -0.24168 0 3.52697 0 +N N58 1 0.99437703 0.05760787 0.03568097 1 0 -0.194421 0 3.026176 0 0 -0.165058 0 3.315745 0 0 -0.17444 0 3.334118 0 0 -0.206492 -0.158477 0 3.303125 0 +N N59 1 0.50563182 0.94239480 0.53569085 1 0 -0.194522 0 3.026054 0 0 -0.165157 0 3.315622 0 0 -0.174539 0 3.333992 0 0 -0.206562 -0.158577 0 3.303004 0 +N N60 1 0.00563794 0.94238472 0.96431357 1 0 -0.194552 0 3.026394 0 0 -0.165189 0 3.315935 0 0 -0.17457 0 3.334308 0 0 -0.206581 -0.158609 0 3.303315 0 +N N61 1 0.49437007 0.05761792 0.46432433 1 0 -0.194371 0 3.026456 0 0 -0.16498 0 3.316023 0 0 -0.17436 0 3.3344 0 0 -0.206579 -0.158399 0 3.303403 0 +N N62 1 0.30901739 0.67803472 0.37105217 1 0 0.6912 0 4.145074 0 0 0.712969 0 4.453546 0 0 0.740462 0 4.459548 0 0 0.09839 0.693631 0 4.448673 0 +N N63 1 0.19097116 0.32197630 0.87105285 1 0 0.691382 0 4.144556 0 0 0.713075 0 4.453094 0 0 0.740574 0 4.459094 0 0 0.098406 0.693738 0 4.448222 0 +N N64 1 0.69097211 0.32198000 0.62894389 1 0 0.691276 0 4.144656 0 0 0.713046 0 4.45314 0 0 0.740513 0 4.459135 0 0 0.098462 0.693704 0 4.448279 0 +N N65 1 0.80901803 0.67803048 0.12894551 1 0 0.691354 0 4.144905 0 0 0.713119 0 4.453368 0 0 0.740603 0 4.459373 0 0 0.098458 0.693783 0 4.448495 0 +O O66 1 0.14757979 0.71326115 0.39773541 1 0 -0.471525 0 1.811644 0 0 -0.446277 0 2.046292 0 0 -0.463638 0 2.03826 0 0 -0.18738 -0.433133 0 2.052114 0 +O O67 1 0.35240117 0.28674071 0.89774392 1 0 -0.471552 0 1.811302 0 0 -0.446369 0 2.04608 0 0 -0.463739 0 2.038058 0 0 -0.187393 -0.433223 0 2.051899 0 +O O68 1 0.85240236 0.28674320 0.60225606 1 0 -0.471546 0 1.811462 0 0 -0.446372 0 2.046181 0 0 -0.463729 0 2.038157 0 0 -0.18738 -0.433221 0 2.051999 0 +O O69 1 0.64758358 0.71325917 0.10225979 1 0 -0.471541 0 1.811526 0 0 -0.446331 0 2.046238 0 0 -0.463698 0 2.038213 0 0 -0.187364 -0.433182 0 2.052058 0 +O O70 1 0.38336771 0.73435840 0.29108201 1 0 -0.46448 0 1.791393 0 0 -0.450902 0 2.013861 0 0 -0.464076 0 2.005283 0 0 -0.181014 -0.440606 0 2.019668 0 +O O71 1 0.11663426 0.26565495 0.79107826 1 0 -0.464536 0 1.791224 0 0 -0.450897 0 2.01371 0 0 -0.464051 0 2.005095 0 0 -0.181005 -0.440606 0 2.019522 0 +O O72 1 0.61663029 0.26566104 0.70891711 1 0 -0.464567 0 1.791373 0 0 -0.45093 0 2.013799 0 0 -0.464101 0 2.005249 0 0 -0.181102 -0.440639 0 2.019614 0 +O O73 1 0.88336746 0.73435323 0.20891627 1 0 -0.464555 0 1.791419 0 0 -0.450963 0 2.013906 0 0 -0.464131 0 2.005317 0 0 -0.181032 -0.440668 0 2.019716 0 +O O74 1 0.39376524 0.58495660 0.42545104 1 0 -0.466313 0 1.812785 0 0 -0.441288 0 2.032944 0 0 -0.457744 0 2.026319 0 0 -0.172548 -0.429094 0 2.037276 0 +O O75 1 0.10621731 0.41505785 0.92544602 1 0 -0.466463 0 1.812847 0 0 -0.441348 0 2.033 0 0 -0.457796 0 2.026367 0 0 -0.172579 -0.42916 0 2.037336 0 +O O76 1 0.60622578 0.41506156 0.57454808 1 0 -0.466383 0 1.812769 0 0 -0.441302 0 2.032892 0 0 -0.457734 0 2.026266 0 0 -0.172552 -0.429098 0 2.037218 0 +O O77 1 0.89376628 0.58494767 0.07455004 1 0 -0.466423 0 1.812811 0 0 -0.441353 0 2.032953 0 0 -0.457802 0 2.026331 0 0 -0.1726 -0.429166 0 2.037293 0 +O O78 1 0.22768326 0.36922948 0.59270234 1 0 -0.846262 0 1.891221 0 0 -0.79102 0 2.098218 0 0 -0.811288 0 2.063633 0 0 -0.594355 -0.776093 0 2.122929 0 +O O79 1 0.27230583 0.63075466 0.09271624 1 0 -0.846054 0 1.89144 0 0 -0.790832 0 2.09845 0 0 -0.811085 0 2.063798 0 0 -0.594283 -0.775902 0 2.123157 0 +O O80 1 0.77230392 0.63076137 0.40727919 1 0 -0.846093 0 1.891454 0 0 -0.790978 0 2.098167 0 0 -0.811212 0 2.063643 0 0 -0.594337 -0.776063 0 2.122843 0 +O O81 1 0.72768099 0.36922711 0.90728900 1 0 -0.846144 0 1.891251 0 0 -0.790877 0 2.098223 0 0 -0.811162 0 2.063603 0 0 -0.594316 -0.775946 0 2.122929 0 diff --git a/qmof_database/relaxed_structures/qmof-34626db.cif b/qmof_database/relaxed_structures/qmof-34626db.cif new file mode 100644 index 0000000000000000000000000000000000000000..c9f77c077eebfa9298da6a902a087498a0221552 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-34626db.cif @@ -0,0 +1,261 @@ +# generated using pymatgen +data_CuH7C9N2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 28.04616725 +_cell_length_b 29.20565530 +_cell_length_c 30.40274565 +_cell_angle_alpha 88.38706205 +_cell_angle_beta 88.28757972 +_cell_angle_gamma 85.05816237 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH7C9N2 +_chemical_formula_sum 'Cu12 H84 C108 N24' +_cell_volume 24791.26042000 +_cell_formula_units_Z 12 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.75665522 0.23126765 0.15756718 1 0.539263 0 0.485984 0.204146 0 2.122206 0 +Cu Cu1 1 0.83054085 0.23166578 0.23335825 1 0.546928 0 0.489374 0.207637 0 2.126145 0 +Cu Cu2 1 0.76560832 0.14829730 0.22814924 1 0.535955 0 0.483741 0.202747 0 2.113597 0 +Cu Cu3 1 0.79412791 0.80310676 0.84595094 1 0.545427 0 0.48448 0.205656 0 2.11349 0 +Cu Cu4 1 0.88425557 0.79439115 0.77975221 1 0.5434 0 0.485623 0.204571 0 2.117763 0 +Cu Cu5 1 0.82144872 0.88902088 0.78878464 1 0.538135 0 0.485425 0.203146 0 2.129415 0 +Cu Cu6 1 0.20495052 0.21507635 0.83490761 1 0.544127 0 0.485409 0.206993 0 2.117441 0 +Cu Cu7 1 0.12348838 0.20233474 0.76852019 1 0.532524 0 0.484265 0.203103 0 2.12351 0 +Cu Cu8 1 0.21609836 0.13156162 0.76984082 1 0.543538 0 0.48598 0.205291 0 2.116273 0 +Cu Cu9 1 0.22409790 0.76288374 0.13691669 1 0.541181 0 0.48223 0.202993 0 2.108261 0 +Cu Cu10 1 0.15506227 0.74568007 0.21833431 1 0.544823 0 0.485429 0.205372 0 2.120226 0 +Cu Cu11 1 0.22623549 0.82409576 0.22244906 1 0.543537 0 0.484329 0.207393 0 2.106941 0 +H H12 1 0.79379195 0.31014348 0.09349685 1 0.078863 0 0.120134 0.112112 0 0.988537 0 +H H13 1 0.88869303 0.31532153 0.20282872 1 0.084484 0 0.12081 0.11085 0 0.99159 0 +H H14 1 0.68537969 0.08774761 0.19454710 1 0.096218 0 0.1201 0.111714 0 0.988377 0 +H H15 1 0.66935764 0.20480693 0.10380259 1 0.079968 0 0.12013 0.109471 0 0.991892 0 +H H16 1 0.89299694 0.20037293 0.31474551 1 0.09369 0 0.119879 0.108892 0 0.990793 0 +H H17 1 0.81396267 0.08056135 0.30176121 1 0.082932 0 0.120412 0.112588 0 0.988539 0 +H H18 1 0.81738552 0.71500501 0.90750245 1 0.06254 0 0.119905 0.111527 0 0.98895 0 +H H19 1 0.93901026 0.70259064 0.81604400 1 0.086666 0 0.120078 0.110426 0 0.99227 0 +H H20 1 0.74482976 0.96569127 0.82696725 1 0.108602 0 0.120436 0.111994 0 0.987773 0 +H H21 1 0.69469357 0.84278961 0.88935635 1 0.084914 0 0.12018 0.110136 0 0.991257 0 +H H22 1 0.94714365 0.81613312 0.69348035 1 0.088358 0 0.120286 0.110715 0 0.990165 0 +H H23 1 0.87118313 0.94942825 0.71554403 1 0.078091 0 0.120193 0.112321 0 0.987839 0 +H H24 1 0.16532369 0.30862432 0.87906779 1 0.108016 0 0.120248 0.11073 0 0.990821 0 +H H25 1 0.04379391 0.27842510 0.80346409 1 0.093778 0 0.120161 0.111899 0 0.987461 0 +H H26 1 0.30010809 0.06867093 0.81466527 1 0.05549 0 0.120239 0.110537 0 0.992105 0 +H H27 1 0.28367873 0.18219146 0.90414819 1 0.091226 0 0.11975 0.111624 0 0.988261 0 +H H28 1 0.06810785 0.16324770 0.69010987 1 0.100927 0 0.119983 0.111838 0 0.987981 0 +H H29 1 0.20004885 0.07443852 0.68494879 1 0.089969 0 0.120086 0.109794 0 0.991806 0 +H H30 1 0.19247808 0.68793345 0.07126353 1 0.098029 0 0.119552 0.111859 0 0.990358 0 +H H31 1 0.10564186 0.65905134 0.18737470 1 0.081573 0 0.119851 0.109022 0 0.994205 0 +H H32 1 0.30497842 0.89112374 0.19143413 1 0.101997 0 0.119791 0.111438 0 0.988332 0 +H H33 1 0.29970901 0.80929782 0.07527833 1 0.092341 0 0.11977 0.109513 0 0.993376 0 +H H34 1 0.08450158 0.77325777 0.29812738 1 0.10122 0 0.120764 0.113 0 0.988297 0 +H H35 1 0.18885775 0.87288201 0.31040075 1 0.083249 0 0.120826 0.11198 0 0.989448 0 +H H36 1 0.91884071 0.00388688 0.50295324 1 0.068138 0 0.100763 0.112257 0 1.008266 0 +H H37 1 0.06571779 0.95956576 0.53301947 1 0.026596 0 0.100154 0.080386 0 0.994555 0 +H H38 1 0.01151416 0.09603818 0.48910815 1 0.026589 0 0.101328 0.112596 0 1.015608 0 +H H39 1 0.01535974 0.99684443 0.40289699 1 0.060953 0 0.101462 0.115971 0 1.010883 0 +H H40 1 0.98874424 0.49658767 0.09910801 1 0.057519 0 0.101565 0.110537 0 1.021483 0 +H H41 1 0.03745111 0.53637756 0.96830637 1 0.060005 0 0.100117 0.081528 0 0.982514 0 +H H42 1 0.89250651 0.51123177 0.00942617 1 0.063858 0 0.100506 0.111542 0 1.011052 0 +H H43 1 0.99043041 0.40353874 0.00648050 1 0.077753 0 0.101957 0.116066 0 1.012152 0 +H H44 1 0.47564417 0.10164140 0.01588683 1 0.05045 0 0.101292 0.111668 0 1.015377 0 +H H45 1 0.45576929 0.96338155 0.97643445 1 0.037154 0 0.100154 0.080793 0 0.993286 0 +H H46 1 0.48578951 0.00389238 0.10803002 1 0.033512 0 0.100133 0.11081 0 1.011523 0 +H H47 1 0.58914930 0.00935074 0.01832134 1 0.049571 0 0.101642 0.115572 0 1.012676 0 +H H48 1 0.93233270 0.36951624 0.15653311 1 0.032727 0 0.094637 0.091619 0 0.99791 0 +H H49 1 0.98033341 0.41514598 0.10811516 1 0.063223 0 0.096837 0.094811 0 0.994521 0 +H H50 1 0.86285163 0.37124312 0.08008495 1 0.038397 0 0.098568 0.097558 0 0.997359 0 +H H51 1 0.88899586 0.44150034 0.05646567 1 0.066361 0 0.095024 0.094209 0 1.008647 0 +H H52 1 0.97407799 0.64078823 0.86875098 1 0.04443 0 0.093836 0.091223 0 0.997293 0 +H H53 1 0.00760189 0.58345632 0.92025378 1 0.043686 0 0.092479 0.085206 0 1.017147 0 +H H54 1 0.88297788 0.64384144 0.92783810 1 0.050276 0 0.09787 0.096857 0 1.000766 0 +H H55 1 0.90375835 0.57422384 0.95266076 1 0.028561 0 0.097483 0.097646 0 1.001031 0 +H H56 1 0.11400934 0.38673015 0.89539800 1 0.057457 0 0.097465 0.097792 0 0.989208 0 +H H57 1 0.00659227 0.39816413 0.92512820 1 0.036838 0 0.09595 0.089963 0 1.00116 0 +H H58 1 0.02317205 0.34164454 0.87145997 1 0.046128 0 0.098256 0.097491 0 0.993144 0 +H H59 1 0.08795478 0.45914105 0.94246657 1 0.042753 0 0.095961 0.097732 0 0.998341 0 +H H60 1 0.09449427 0.58670568 0.15191558 1 0.007785 0 0.093288 0.088451 0 1.001471 0 +H H61 1 0.05554351 0.52875652 0.11934160 1 0.022868 0 0.094645 0.089615 0 1.000005 0 +H H62 1 0.12459717 0.62250103 0.06009272 1 0.009974 0 0.098795 0.099549 0 0.994081 0 +H H63 1 0.06646647 0.57784722 0.02922388 1 0.030587 0 0.095885 0.094162 0 1.005243 0 +H H64 1 0.60814762 0.16264503 0.06706020 1 0.046485 0 0.094673 0.091848 0 0.998037 0 +H H65 1 0.56272627 0.11380031 0.02380238 1 0.040614 0 0.096701 0.094853 0 0.992581 0 +H H66 1 0.61976705 0.07906733 0.13079664 1 0.038954 0 0.098693 0.097245 0 0.998435 0 +H H67 1 0.54696294 0.05821537 0.10960118 1 0.068196 0 0.094923 0.093909 0 1.00969 0 +H H68 1 0.35620380 0.86403075 0.03931466 1 0.039422 0 0.09374 0.090637 0 0.99875 0 +H H69 1 0.40755882 0.91804922 0.00569809 1 -0.005493 0 0.092388 0.08565 0 1.017121 0 +H H70 1 0.36406565 0.91690293 0.12451421 1 0.063328 0 0.097617 0.096333 0 1.002211 0 +H H71 1 0.43034895 0.94194924 0.10034027 1 0.003003 0 0.097128 0.096394 0 1.003044 0 +H H72 1 0.61671935 0.89489081 0.90794262 1 0.052909 0 0.097343 0.097874 0 0.989688 0 +H H73 1 0.60456101 0.99587089 0.93918735 1 0.082224 0 0.096457 0.091172 0 1.000707 0 +H H74 1 0.67008341 0.98159890 0.88913528 1 0.030212 0 0.098067 0.096838 0 0.993688 0 +H H75 1 0.53791011 0.91787086 0.95249566 1 0.048235 0 0.096106 0.097997 0 0.999048 0 +H H76 1 0.35564938 0.02866063 0.87236291 1 0.038702 0 0.094311 0.091927 0 0.997079 0 +H H77 1 0.40830867 0.99317169 0.92773548 1 0.061253 0 0.092735 0.085825 0 1.016306 0 +H H78 1 0.34888879 0.11382635 0.93016588 1 0.046329 0 0.097786 0.096102 0 1.00242 0 +H H79 1 0.41708200 0.09198450 0.95722679 1 0.056354 0 0.097667 0.09794 0 1.002505 0 +H H80 1 0.94539424 0.15224753 0.36414962 1 0.059452 0 0.094674 0.091098 0 0.997602 0 +H H81 1 0.99898833 0.10293675 0.40979259 1 0.024747 0 0.097223 0.09585 0 0.99229 0 +H H82 1 0.88366097 0.07017927 0.36499036 1 0.067625 0 0.098745 0.097773 0 0.997231 0 +H H83 1 0.91133231 0.05051198 0.43514620 1 0.037048 0 0.094957 0.093856 0 1.009062 0 +H H84 1 0.15826905 0.02954141 0.62752720 1 0.026646 0 0.0943 0.092319 0 0.996547 0 +H H85 1 0.11142923 0.99041616 0.57505029 1 0.044106 0 0.093439 0.087167 0 1.013994 0 +H H86 1 0.07251536 0.10239312 0.62335794 1 0.056053 0 0.097934 0.097001 0 1.001209 0 +H H87 1 0.07141765 0.08893531 0.55037973 1 0.013762 0 0.097153 0.097512 0 1.001557 0 +H H88 1 0.14603328 0.88488873 0.39088701 1 0.040696 0 0.097363 0.097567 0 0.989303 0 +H H89 1 0.03619150 0.90863464 0.40296246 1 0.063912 0 0.095872 0.090267 0 1.000937 0 +H H90 1 0.05631303 0.84877517 0.35277590 1 0.043997 0 0.098223 0.097754 0 0.991936 0 +H H91 1 0.11858474 0.93446857 0.45952933 1 0.051389 0 0.096609 0.099262 0 0.995438 0 +H H92 1 0.99950624 0.86084168 0.63579322 1 0.05922 0 0.094819 0.093246 0 0.99591 0 +H H93 1 0.03813113 0.90945931 0.57879399 1 0.050904 0 0.094376 0.088927 0 1.011273 0 +H H94 1 0.92979574 0.94765328 0.64274054 1 0.074955 0 0.097627 0.096243 0 1.002489 0 +H H95 1 0.93418777 0.95050814 0.56860988 1 0.023124 0 0.096706 0.096239 0 1.004249 0 +C C96 1 0.81293547 0.30575649 0.12404910 1 0.402336 0 0.006412 -0.058566 0 3.955516 0 +C C97 1 0.85211301 0.32827543 0.13772768 1 0.019368 0 -0.040259 0.012133 0 4.135654 0 +C C98 1 0.86155241 0.30856818 0.17973805 1 0.451217 0 0.008023 -0.051539 0 3.939527 0 +C C99 1 0.68759405 0.11975722 0.17583898 1 0.373899 0 0.006921 -0.057471 0 3.954115 0 +C C100 1 0.66084426 0.13685080 0.13958849 1 0.027202 0 -0.040559 0.010276 0 4.136615 0 +C C101 1 0.67912148 0.17944945 0.12945558 1 0.412847 0 0.008046 -0.049458 0 3.93703 0 +C C102 1 0.86931996 0.17474544 0.30611059 1 0.399914 0 0.008741 -0.049023 0 3.937518 0 +C C103 1 0.86588196 0.12981225 0.32326034 1 0.046497 0 -0.039628 0.011951 0 4.138642 0 +C C104 1 0.82874055 0.11373055 0.29940274 1 0.404869 0 0.006163 -0.058808 0 3.954626 0 +C C105 1 0.84378149 0.71834470 0.88101488 1 0.428144 0 0.005401 -0.059677 0 3.954165 0 +C C106 1 0.88706424 0.69133474 0.87296664 1 0.039486 0 -0.038991 0.015236 0 4.135456 0 +C C107 1 0.90610560 0.71191055 0.83456748 1 0.397144 0 0.007974 -0.052062 0 3.935464 0 +C C108 1 0.73890420 0.93116528 0.83883279 1 0.384654 0 0.006744 -0.056342 0 3.951713 0 +C C109 1 0.70193276 0.91632755 0.86665125 1 0.037056 0 -0.040144 0.012467 0 4.138232 0 +C C110 1 0.71279229 0.86836055 0.87021982 1 0.389529 0 0.00883 -0.049214 0 3.936772 0 +C C111 1 0.92490693 0.84583433 0.70509746 1 0.400693 0 0.00863 -0.051757 0 3.933273 0 +C C112 1 0.92062111 0.89142056 0.68827409 1 0.030345 0 -0.040307 0.015249 0 4.135736 0 +C C113 1 0.88575881 0.91375709 0.71635881 1 0.419203 0 0.006349 -0.058942 0 3.956252 0 +C C114 1 0.14053116 0.29586650 0.85657308 1 0.333324 0 0.008626 -0.049947 0 3.937649 0 +C C115 1 0.09202106 0.31041300 0.84984142 1 0.042932 0 -0.040678 0.013044 0 4.136919 0 +C C116 1 0.07825946 0.27986327 0.81848673 1 0.408811 0 0.00715 -0.055943 0 3.951058 0 +C C117 1 0.29043962 0.10014812 0.83215355 1 0.442076 0 0.007741 -0.052076 0 3.93421 0 +C C118 1 0.30738531 0.11505587 0.87205889 1 0.057391 0 -0.039202 0.014775 0 4.136823 0 +C C119 1 0.28199129 0.15834311 0.87759419 1 0.375826 0 0.006245 -0.058489 0 3.956652 0 +C C120 1 0.10312934 0.14521339 0.69496274 1 0.377228 0 0.006327 -0.057914 0 3.954829 0 +C C121 1 0.12633299 0.10867352 0.67113452 1 -0.010078 0 -0.040162 0.012744 0 4.138743 0 +C C122 1 0.17031536 0.09959012 0.69227844 1 0.442356 0 0.008253 -0.049736 0 3.935293 0 +C C123 1 0.17453448 0.68670320 0.10334662 1 0.389268 0 0.004314 -0.062208 0 3.955077 0 +C C124 1 0.14069517 0.65693727 0.11934826 1 -0.024524 0 -0.038442 0.014354 0 4.132528 0 +C C125 1 0.13066108 0.67138916 0.16279980 1 0.481168 0 0.007424 -0.051373 0 3.938955 0 +C C126 1 0.29802132 0.86665837 0.16665709 1 0.387104 0 0.006518 -0.057692 0 3.953817 0 +C C127 1 0.31778647 0.86225845 0.12367999 1 0.039954 0 -0.039482 0.013651 0 4.139477 0 +C C128 1 0.29543529 0.82512087 0.10717039 1 0.383482 0 0.007219 -0.051824 0 3.935797 0 +C C129 1 0.11469934 0.79415565 0.29536418 1 0.376539 0 0.005434 -0.059429 0 3.954365 0 +C C130 1 0.12489588 0.83141546 0.32085576 1 0.024807 0 -0.039953 0.014503 0 4.134369 0 +C C131 1 0.16848999 0.84445970 0.30228871 1 0.425314 0 0.007407 -0.052292 0 3.938203 0 +C C132 1 0.98199783 0.03121350 0.46436674 1 0.035986 0 -0.003761 0.182243 0 3.894162 0 +C C133 1 0.95776774 0.00199020 0.49946688 1 -0.018516 0 -0.09235 -0.208009 0 3.802105 0 +C C134 1 0.98802881 0.97535107 0.52524568 1 -0.095338 0 -0.017726 0.08507 0 4.012407 0 +C C135 1 0.04087078 0.98109021 0.51258281 1 0.006551 0 -0.064626 -0.070633 0 3.788219 0 +C C136 1 0.01547102 0.05859450 0.49049927 1 -0.00726 0 -0.092599 -0.208357 0 3.796768 0 +C C137 1 0.04582232 0.03284978 0.51687281 1 -0.035184 0 -0.020519 0.078558 0 4.024232 0 +C C138 1 0.01594768 0.99667406 0.43867874 1 -0.071892 0 -0.093492 -0.206974 0 3.800097 0 +C C139 1 0.04673350 0.97004662 0.46359164 1 -0.025588 0 -0.019635 0.082123 0 4.002104 0 +C C140 1 0.95794010 0.46970790 0.03756595 1 0.036562 0 -0.003239 0.182603 0 3.898732 0 +C C141 1 0.99211126 0.49652211 0.06336610 1 -0.062638 0 -0.092757 -0.202888 0 3.792263 0 +C C142 1 0.02154959 0.52155257 0.03844598 1 -0.006814 0 -0.020029 0.076647 0 3.998515 0 +C C143 1 0.01354445 0.51655971 0.98892332 1 -0.019535 0 -0.066031 -0.079411 0 3.800573 0 +C C144 1 0.93150683 0.50638269 0.00829873 1 -0.097999 0 -0.092774 -0.207375 0 3.802212 0 +C C145 1 0.96006757 0.53125165 0.98203164 1 -0.008245 0 -0.018222 0.08063 0 4.020654 0 +C C146 1 0.99061578 0.44079239 0.00544049 1 -0.034854 0 -0.094405 -0.208616 0 3.799109 0 +C C147 1 0.01956733 0.46494398 0.97934039 1 -0.070434 0 -0.018728 0.085671 0 3.999813 0 +C C148 1 0.51704251 0.03854390 0.04673450 1 0.043876 0 -0.003979 0.18247 0 3.896669 0 +C C149 1 0.48143079 0.06429132 0.01555757 1 -0.043918 0 -0.090286 -0.204269 0 3.793413 0 +C C150 1 0.45843960 0.03713386 0.98934218 1 -0.004643 0 -0.017372 0.082266 0 4.014849 0 +C C151 1 0.47383483 0.98575986 0.99753691 1 -0.012708 0 -0.064139 -0.072142 0 3.787811 0 +C C152 1 0.48765927 0.00430840 0.07214965 1 -0.090974 0 -0.094053 -0.209707 0 3.804566 0 +C C153 1 0.46411909 0.97660721 0.04693796 1 0.040399 0 -0.019433 0.079962 0 4.021522 0 +C C154 1 0.55059588 0.00831771 0.01630135 1 -0.074053 0 -0.093487 -0.206297 0 3.795831 0 +C C155 1 0.52846798 0.98109223 0.98982638 1 0.005943 0 -0.018204 0.084359 0 3.999487 0 +C C156 1 0.87704860 0.36192134 0.11256997 1 -0.055629 0 -0.095285 -0.118959 0 4.042713 0 +C C157 1 0.91683809 0.38081151 0.12502194 1 -0.026449 0 -0.108074 -0.105055 0 4.06736 0 +C C158 1 0.94296598 0.41346272 0.09917441 1 -0.089794 0 -0.104634 -0.096237 0 4.088727 0 +C C159 1 0.92649432 0.44094387 0.06558397 1 -0.079971 0 -0.095747 -0.144686 0 3.895505 0 +C C160 1 0.90617343 0.65316455 0.90002322 1 -0.035195 0 -0.097842 -0.123485 0 4.035685 0 +C C161 1 0.95001108 0.62974855 0.89521284 1 -0.058999 0 -0.109059 -0.104512 0 4.074715 0 +C C162 1 0.96895801 0.59215441 0.92320496 1 -0.055153 0 -0.106839 -0.098833 0 4.071778 0 +C C163 1 0.94275367 0.56710914 0.95198484 1 -0.012351 0 -0.098766 -0.137061 0 4.044224 0 +C C164 1 0.06167939 0.34533817 0.87215662 1 -0.040508 0 -0.096554 -0.125049 0 4.042708 0 +C C165 1 0.07602365 0.38056642 0.89547280 1 -0.061504 0 -0.106701 -0.105618 0 4.087737 0 +C C166 1 0.04323200 0.40852499 0.92253549 1 -0.059116 0 -0.10109 -0.087034 0 4.093497 0 +C C167 1 0.05312603 0.44496702 0.94666279 1 0.012937 0 -0.100532 -0.14801 0 4.0196 0 +C C168 1 0.12000073 0.62142839 0.09597239 1 -0.04633 0 -0.097157 -0.123473 0 4.025915 0 +C C169 1 0.09509075 0.58823718 0.11587108 1 0.050958 0 -0.107647 -0.105118 0 4.085958 0 +C C170 1 0.06814374 0.55474248 0.09618963 1 -0.071886 0 -0.102906 -0.087406 0 4.061823 0 +C C171 1 0.05422872 0.55293181 0.05370367 1 -0.01083 0 -0.097155 -0.134686 0 4.005898 0 +C C172 1 0.62539065 0.11349231 0.11760012 1 -0.025723 0 -0.094932 -0.117559 0 4.043319 0 +C C173 1 0.60095271 0.12916695 0.08163162 1 -0.042455 0 -0.108403 -0.105957 0 4.064974 0 +C C174 1 0.56776406 0.10357190 0.05845110 1 -0.043618 0 -0.105077 -0.096853 0 4.088392 0 +C C175 1 0.54423585 0.06820042 0.07474442 1 -0.100324 0 -0.095929 -0.144646 0 3.895732 0 +C C176 1 0.35223449 0.89066666 0.10331926 1 -0.014216 0 -0.097597 -0.122575 0 4.037745 0 +C C177 1 0.36990873 0.88866952 0.06118035 1 -0.084003 0 -0.108866 -0.103888 0 4.073036 0 +C C178 1 0.40449867 0.91766585 0.04164238 1 -0.00394 0 -0.108088 -0.101364 0 4.069067 0 +C C179 1 0.43238950 0.94425578 0.06432673 1 -0.019644 0 -0.098245 -0.134806 0 4.04257 0 +C C180 1 0.66449626 0.94497297 0.88838590 1 -0.023658 0 -0.096561 -0.123505 0 4.042336 0 +C C181 1 0.62453483 0.93091589 0.90936832 1 -0.028898 0 -0.107266 -0.107551 0 4.090579 0 +C C182 1 0.59333028 0.96117186 0.93563064 1 -0.083648 0 -0.101285 -0.087044 0 4.093513 0 +C C183 1 0.55260325 0.95076667 0.95787092 1 -0.055267 0 -0.101145 -0.14902 0 4.020762 0 +C C184 1 0.34174210 0.09322510 0.90197814 1 -0.038375 0 -0.097618 -0.122997 0 4.038856 0 +C C185 1 0.36469887 0.05041728 0.89908661 1 -0.014497 0 -0.108853 -0.104715 0 4.073228 0 +C C186 1 0.40006981 0.03038040 0.92920110 1 -0.0407 0 -0.10629 -0.097969 0 4.070776 0 +C C187 1 0.42389679 0.05449069 0.95793235 1 -0.116437 0 -0.098049 -0.136499 0 4.045219 0 +C C188 1 0.89425188 0.10452469 0.35615110 1 -0.056549 0 -0.095431 -0.119806 0 4.045315 0 +C C189 1 0.93314795 0.11912616 0.37513882 1 -0.082875 0 -0.107717 -0.103624 0 4.066143 0 +C C190 1 0.96212242 0.09353511 0.40777804 1 0.009548 0 -0.105518 -0.097549 0 4.088188 0 +C C191 1 0.94837125 0.05963515 0.43504344 1 -0.07924 0 -0.095015 -0.143462 0 3.89868 0 +C C192 1 0.10701445 0.08668433 0.63457549 1 -0.074329 0 -0.097081 -0.123436 0 4.042318 0 +C C193 1 0.12591007 0.04799907 0.61443345 1 0.028541 0 -0.108404 -0.104899 0 4.072403 0 +C C194 1 0.10415400 0.02760346 0.57810870 1 -0.05419 0 -0.105653 -0.096927 0 4.068576 0 +C C195 1 0.07490461 0.05137154 0.54885277 1 -0.019377 0 -0.09871 -0.139013 0 4.048263 0 +C C196 1 0.09453037 0.85349965 0.35460155 1 -0.019728 0 -0.096344 -0.124782 0 4.040872 0 +C C197 1 0.10796247 0.88121632 0.38638674 1 -0.031914 0 -0.106676 -0.105147 0 4.086696 0 +C C198 1 0.07354964 0.90861464 0.41252645 1 -0.019349 0 -0.102451 -0.089549 0 4.095176 0 +C C199 1 0.08261080 0.93618333 0.44609768 1 -0.098516 0 -0.099493 -0.147336 0 4.019114 0 +C C200 1 0.94401473 0.91249843 0.65103616 1 -0.105742 0 -0.098158 -0.125691 0 4.047307 0 +C C201 1 0.98151432 0.89417698 0.62605614 1 -0.017069 0 -0.108258 -0.104957 0 4.068816 0 +C C202 1 0.00020815 0.91723994 0.58737968 1 -0.06805 0 -0.105707 -0.097243 0 4.062511 0 +C C203 1 0.97282145 0.94715297 0.56147273 1 -0.011138 0 -0.098099 -0.14023 0 4.050685 0 +N N204 1 0.83062671 0.27681470 0.18979250 1 -0.771895 0 -0.338409 -0.139483 0 3.776605 0 +N N205 1 0.80030003 0.27505115 0.15525463 1 -0.791999 0 -0.339645 -0.14212 0 3.77427 0 +N N206 1 0.71405596 0.18662255 0.15724364 1 -0.766198 0 -0.336411 -0.138509 0 3.776234 0 +N N207 1 0.71931045 0.14959938 0.18621844 1 -0.762703 0 -0.339141 -0.140944 0 3.772017 0 +N N208 1 0.81174522 0.14633367 0.27027954 1 -0.78326 0 -0.338479 -0.140757 0 3.771624 0 +N N209 1 0.83706760 0.18420059 0.27450554 1 -0.777384 0 -0.339395 -0.14086 0 3.777779 0 +N N210 1 0.87659732 0.74822128 0.82135070 1 -0.776377 0 -0.33684 -0.138974 0 3.771472 0 +N N211 1 0.83775038 0.75223416 0.85017910 1 -0.76831 0 -0.339207 -0.142595 0 3.770497 0 +N N212 1 0.75296173 0.85598865 0.84653417 1 -0.77969 0 -0.336847 -0.140129 0 3.765592 0 +N N213 1 0.76903726 0.89500679 0.82679213 1 -0.774955 0 -0.341401 -0.143173 0 3.779661 0 +N N214 1 0.87070339 0.88399905 0.74730431 1 -0.779922 0 -0.341381 -0.143184 0 3.781247 0 +N N215 1 0.89507381 0.84176895 0.74029497 1 -0.769747 0 -0.336777 -0.137932 0 3.769395 0 +N N216 1 0.11556755 0.24985110 0.80742540 1 -0.769887 0 -0.339691 -0.141696 0 3.778339 0 +N N217 1 0.15419216 0.25957987 0.83137875 1 -0.76685 0 -0.338277 -0.142959 0 3.763769 0 +N N218 1 0.25240351 0.16826715 0.84391380 1 -0.781078 0 -0.340095 -0.14429 0 3.775548 0 +N N219 1 0.25760994 0.13199116 0.81572358 1 -0.782905 0 -0.336619 -0.138488 0 3.7673 0 +N N220 1 0.17263372 0.12826745 0.72593606 1 -0.783072 0 -0.336852 -0.139656 0 3.773292 0 +N N221 1 0.13088396 0.15669916 0.72761135 1 -0.771632 0 -0.340169 -0.142141 0 3.778021 0 +N N222 1 0.15648931 0.70664304 0.17158763 1 -0.785594 0 -0.337772 -0.14035 0 3.773923 0 +N N223 1 0.18396471 0.71612323 0.13472232 1 -0.785886 0 -0.337956 -0.140036 0 3.766341 0 +N N224 1 0.26495709 0.80913659 0.13785117 1 -0.775363 0 -0.334351 -0.136004 0 3.768362 0 +N N225 1 0.26659902 0.83488385 0.17493824 1 -0.769896 0 -0.339751 -0.145524 0 3.773974 0 +N N226 1 0.18271483 0.81721308 0.26846763 1 -0.783913 0 -0.337434 -0.143182 0 3.76439 0 +N N227 1 0.14947908 0.78565519 0.26442878 1 -0.776878 0 -0.339665 -0.140983 0 3.776869 0 diff --git a/qmof_database/relaxed_structures/qmof-35cbef3.cif b/qmof_database/relaxed_structures/qmof-35cbef3.cif new file mode 100644 index 0000000000000000000000000000000000000000..b6be5a912d6f4610ada3e06e266dfd39eba74690 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-35cbef3.cif @@ -0,0 +1,59 @@ +# generated using pymatgen +data_AlHC4O5F2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.68153478 +_cell_length_b 8.84070394 +_cell_length_c 8.84050797 +_cell_angle_alpha 72.92424294 +_cell_angle_beta 75.44104214 +_cell_angle_gamma 75.43926784 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlHC4O5F2 +_chemical_formula_sum 'Al2 H2 C8 O10 F4' +_cell_volume 474.17086645 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Al Al0 1 0.50001820 0.49998657 0.49999483 1 2.505818 0 0.405263 1.650703 0 2.569689 0 +Al Al1 1 0.00000324 0.49999722 0.49999217 1 2.505868 0 0.405331 1.650727 0 2.569851 0 +H H2 1 0.74998309 0.33109573 0.66903643 1 0.640191 0 0.363776 0.445997 0 0.828398 0 +H H3 1 0.24993856 0.66909356 0.33111832 1 0.635173 0 0.36377 0.446009 0 0.828287 0 +C C4 1 0.16436753 0.48902865 0.78227454 1 1.643674 0 0.265777 0.607242 0 4.157896 0 +C C5 1 0.33563823 0.21767963 0.51095807 1 1.64327 0 0.265731 0.607413 0 4.158346 0 +C C6 1 0.83567424 0.51096316 0.21769692 1 1.643271 0 0.265598 0.607066 0 4.157946 0 +C C7 1 0.66433385 0.78232833 0.48901594 1 1.642952 0 0.265678 0.607294 0 4.157849 0 +C C8 1 0.59810285 0.95377958 0.50024769 1 0.54495 0 0.103207 0.051707 0 3.966145 0 +C C9 1 0.40190154 0.04621842 0.49973101 1 0.62837 0 0.103253 0.051727 0 3.966157 0 +C C10 1 0.09810032 0.50025935 0.95376840 1 0.544716 0 0.103078 0.051299 0 3.965764 0 +C C11 1 0.90187918 0.49974982 0.04621533 1 0.628043 0 0.103301 0.051748 0 3.96603 0 +O O12 1 0.35222573 0.50531143 0.71687338 1 -1.23728 0 -0.227179 -0.561621 0 2.341165 0 +O O13 1 0.14783382 0.28312572 0.49466310 1 -1.237042 0 -0.227172 -0.561647 0 2.341639 0 +O O14 1 0.97070765 0.53650867 0.28125318 1 -1.245235 0 -0.230773 -0.580496 0 2.376169 0 +O O15 1 0.52928279 0.71875921 0.46347744 1 -1.244679 0 -0.231058 -0.580939 0 2.375413 0 +O O16 1 0.64780961 0.49468683 0.28312317 1 -1.236788 0 -0.227246 -0.561781 0 2.341082 0 +O O17 1 0.85215300 0.71687899 0.50526880 1 -1.23705 0 -0.227199 -0.561776 0 2.341587 0 +O O18 1 0.02933655 0.46345881 0.71872464 1 -1.245038 0 -0.230822 -0.58069 0 2.376149 0 +O O19 1 0.47067076 0.28124878 0.53651610 1 -1.244938 0 -0.230952 -0.581007 0 2.375919 0 +O O20 1 0.74999846 0.42319703 0.57682866 1 -1.43521 0 -0.445087 -0.990352 0 2.190962 0 +O O21 1 0.25000134 0.57682225 0.42315946 1 -1.430218 0 -0.445153 -0.990363 0 2.190625 0 +F F22 1 0.75503388 0.01601408 0.51373039 1 -0.603465 0 -0.072726 -0.069588 0 1.438928 0 +F F23 1 0.24496191 0.98396593 0.48628069 1 -0.603261 0 -0.072769 -0.069607 0 1.439035 0 +F F24 1 0.25503684 0.51368677 0.01606586 1 -0.603102 0 -0.072791 -0.069479 0 1.438883 0 +F F25 1 0.74495174 0.48627539 0.98394654 1 -0.602989 0 -0.072833 -0.069586 0 1.439056 0 diff --git a/qmof_database/relaxed_structures/qmof-35e46f1.cif b/qmof_database/relaxed_structures/qmof-35e46f1.cif new file mode 100644 index 0000000000000000000000000000000000000000..ecb7bf16dc6333e7f83ea4066daa462f18c65294 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-35e46f1.cif @@ -0,0 +1,184 @@ +# generated using pymatgen +data_YAgH8C14(NO4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.49322247 +_cell_length_b 12.02079047 +_cell_length_c 16.68500000 +_cell_angle_alpha 96.26708499 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 113.25725596 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural YAgH8C14(NO4)2 +_chemical_formula_sum 'Y4 Ag4 H32 C56 N8 O32' +_cell_volume 1736.91517310 +_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 +Y Y0 1 0.30255410 0.01011968 0.93295651 1 0 2.029119 0 1.913162 0 0 1.838379 0 2.415859 0 0 1.912167 0 2.346028 0 2.300256 0 1.279856 1.785577 0 2.463241 0 +Y Y1 1 0.29250735 0.98988852 0.56707704 1 0 2.028994 0 1.911946 0 0 1.838658 0 2.413585 0 0 1.912293 0 2.344086 0 2.298708 0 1.279625 1.785752 0 2.461244 0 +Y Y2 1 0.69744959 0.98987940 0.06703976 1 0 2.02907 0 1.913009 0 0 1.838248 0 2.4158 0 0 1.912062 0 2.345928 0 2.300342 0 1.279921 1.785496 0 2.463088 0 +Y Y3 1 0.70749258 0.01011147 0.43292110 1 0 2.02897 0 1.912122 0 0 1.838649 0 2.413784 0 0 1.912315 0 2.344228 0 2.298818 0 1.279573 1.785742 0 2.461446 0 +Ag Ag4 1 0.71981528 0.67913304 0.91612035 1 0 0.521133 0 1.38296 0 0 0.356004 0 1.803552 0 0 0.388737 0 1.75903 0 0.570087 0 0.485135 0.333815 0 1.833979 0 +Ag Ag5 1 0.04036425 0.32081041 0.58379243 1 0 0.520833 0 1.382474 0 0 0.355958 0 1.803315 0 0 0.388688 0 1.758783 0 0.569974 0 0.48529 0.33385 0 1.833633 0 +Ag Ag6 1 0.28018781 0.32086695 0.08388079 1 0 0.521115 0 1.383023 0 0 0.355989 0 1.803615 0 0 0.38872 0 1.759094 0 0.569992 0 0.485138 0.333802 0 1.834041 0 +Ag Ag7 1 0.95963568 0.67918958 0.41620871 1 0 0.520871 0 1.382476 0 0 0.355998 0 1.80331 0 0 0.388726 0 1.758776 0 0.569921 0 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0.56835276 0.99829601 1 0 -0.294161 0 3.367608 0 0 -0.200358 0 3.645946 0 0 -0.221164 0 3.662754 0 -1.183988 0 -0.346819 -0.186321 0 3.634106 0 +N N103 1 0.19137424 0.43160528 0.50166886 1 0 -0.292864 0 3.368147 0 0 -0.199625 0 3.646914 0 0 -0.220439 0 3.663729 0 -1.196036 0 -0.3465 -0.185556 0 3.634974 0 +O O104 1 0.21115579 0.87866869 0.80847435 1 0 -0.6172 0 2.025959 0 0 -0.568463 0 2.270262 0 0 -0.594024 0 2.259932 0 -1.176497 0 -0.344565 -0.5505 0 2.276741 0 +O O105 1 0.33259553 0.12137143 0.69159228 1 0 -0.616899 0 2.026381 0 0 -0.568236 0 2.270799 0 0 -0.59378 0 2.260517 0 -1.17726 0 -0.344316 -0.550265 0 2.277254 0 +O O106 1 0.78882771 0.12132584 0.19152156 1 0 -0.617155 0 2.026468 0 0 -0.56837 0 2.270769 0 0 -0.593921 0 2.260422 0 -1.176192 0 -0.344534 -0.550426 0 2.277267 0 +O O107 1 0.66739927 0.87862674 0.30840872 1 0 -0.616949 0 2.025711 0 0 -0.568272 0 2.270111 0 0 -0.593828 0 2.259831 0 -1.176921 0 -0.34434 -0.550302 0 2.276572 0 +O O108 1 0.03591129 0.88434545 0.94085488 1 0 -0.630263 0 2.048193 0 0 -0.577943 0 2.302584 0 0 -0.605071 0 2.292247 0 -1.191196 0 -0.3447 -0.559086 0 2.309148 0 +O O109 1 0.15167805 0.11568099 0.55903686 1 0 -0.629851 0 2.048134 0 0 -0.577845 0 2.302727 0 0 -0.604889 0 2.292327 0 -1.185553 0 -0.344563 -0.558793 0 2.309297 0 +O O110 1 0.96410564 0.11565272 0.05913892 1 0 -0.630222 0 2.048741 0 0 -0.577912 0 2.30315 0 0 -0.605035 0 2.292807 0 -1.191539 0 -0.344667 -0.559066 0 2.309719 0 +O O111 1 0.84831222 0.88431444 0.44096093 1 0 -0.629917 0 2.047772 0 0 -0.577914 0 2.302421 0 0 -0.60495 0 2.291985 0 -1.185369 0 -0.344587 -0.558858 0 2.308985 0 +O O112 1 0.25698556 0.98628457 0.07387601 1 0 -0.676709 0 2.031217 0 0 -0.619091 0 2.280429 0 0 -0.648963 0 2.272677 0 -1.202101 0 -0.34414 -0.598216 0 2.285105 0 +O O113 1 0.27072255 0.01344549 0.42609011 1 0 -0.676157 0 2.032403 0 0 -0.618722 0 2.281791 0 0 -0.648494 0 2.273971 0 -1.193015 0 -0.343751 -0.597897 0 2.286606 0 +O O114 1 0.74300864 0.01371451 0.92611846 1 0 -0.676585 0 2.031638 0 0 -0.61898 0 2.2809 0 0 -0.648851 0 2.273145 0 -1.202322 0 -0.344023 -0.598119 0 2.28558 0 +O O115 1 0.72927738 0.98655450 0.57390743 1 0 -0.676107 0 2.03224 0 0 -0.618711 0 2.281588 0 0 -0.648492 0 2.27377 0 -1.193466 0 -0.34379 -0.597891 0 2.286405 0 +O O116 1 0.17919246 0.87603412 0.67375711 1 0 -0.632599 0 2.003362 0 0 -0.583139 0 2.243121 0 0 -0.608444 0 2.231805 0 -1.192 0 -0.36252 -0.565315 0 2.250318 0 +O O117 1 0.30317080 0.12405433 0.82629833 1 0 -0.632818 0 2.003707 0 0 -0.583161 0 2.24328 0 0 -0.608491 0 2.231961 0 -1.193697 0 -0.362152 -0.565352 0 2.250505 0 +O O118 1 0.82079862 0.12397134 0.32623906 1 0 -0.632645 0 2.002807 0 0 -0.583161 0 2.242555 0 0 -0.60848 0 2.231245 0 -1.191711 0 -0.362515 -0.565332 0 2.249751 0 +O O119 1 0.69682689 0.87594749 0.17370295 1 0 -0.632747 0 2.004352 0 0 -0.583094 0 2.243948 0 0 -0.608421 0 2.232627 0 -1.194009 0 -0.362138 -0.565295 0 2.251174 0 +O O120 1 0.46357704 0.96114177 0.12193456 1 0 -0.70206 0 2.08157 0 0 -0.641258 0 2.338507 0 0 -0.672072 0 2.329944 0 -1.217682 0 -0.362648 -0.619763 0 2.343822 0 +O O121 1 0.50263631 0.03920932 0.37799410 1 0 -0.701568 0 2.08033 0 0 -0.640666 0 2.337167 0 0 -0.671483 0 2.328749 0 -1.21586 0 -0.362384 -0.619047 0 2.342341 0 +O O122 1 0.53641158 0.03885458 0.87806450 1 0 -0.702202 0 2.080831 0 0 -0.641381 0 2.337711 0 0 -0.672193 0 2.32915 0 -1.217561 0 -0.362797 -0.619873 0 2.34302 0 +O O123 1 0.49736724 0.96079158 0.62200771 1 0 -0.701311 0 2.080803 0 0 -0.640432 0 2.337591 0 0 -0.671245 0 2.32918 0 -1.216273 0 -0.362258 -0.618818 0 2.342762 0 +O O124 1 0.83927194 0.87155746 0.02015960 1 0 -0.625686 0 2.104811 0 0 -0.555646 0 2.360602 0 0 -0.584641 0 2.349805 0 -1.180041 0 -0.344669 -0.535323 0 2.367426 0 +O O125 1 0.96772058 0.12841518 0.47977525 1 0 -0.625698 0 2.104641 0 0 -0.555392 0 2.359926 0 0 -0.584408 0 2.349189 0 -1.175652 0 -0.344732 -0.534992 0 2.366687 0 +O O126 1 0.16074744 0.12844983 0.97983252 1 0 -0.625892 0 2.103814 0 0 -0.555876 0 2.3596 0 0 -0.584876 0 2.348802 0 -1.179958 0 -0.344773 -0.535546 0 2.366429 0 +O O127 1 0.03227121 0.87158117 0.52022560 1 0 -0.625696 0 2.104904 0 0 -0.555359 0 2.360166 0 0 -0.584371 0 2.349429 0 -1.175662 0 -0.344653 -0.534967 0 2.366933 0 +O O128 1 0.32480902 0.83341783 0.95581870 1 0 -0.68104 0 2.087061 0 0 -0.619205 0 2.345661 0 0 -0.648957 0 2.334715 0 -1.206766 0 -0.361289 -0.598169 0 2.352298 0 +O O129 1 0.49176259 0.16648823 0.54422419 1 0 -0.681479 0 2.087816 0 0 -0.619825 0 2.346343 0 0 -0.649624 0 2.3354 0 -1.216347 0 -0.361715 -0.598882 0 2.353203 0 +O O130 1 0.67518491 0.16658490 0.04417546 1 0 -0.680803 0 2.087893 0 0 -0.618922 0 2.346543 0 0 -0.648673 0 2.335599 0 -1.206987 0 -0.361108 -0.59789 0 2.35316 0 +O O131 1 0.50824218 0.83351723 0.45577438 1 0 -0.681525 0 2.087234 0 0 -0.619915 0 2.345731 0 0 -0.649725 0 2.334788 0 -1.216276 0 -0.361778 -0.598968 0 2.352588 0 +O O132 1 0.52292150 0.79770667 0.00531518 1 0 -0.67782 0 2.041091 0 0 -0.616667 0 2.301432 0 0 -0.6458 0 2.288995 0 -1.199582 0 -0.350355 -0.596231 0 2.309316 0 +O O133 1 0.72556674 0.20245655 0.49465684 1 0 -0.67887 0 2.0411 0 0 -0.617904 0 2.30149 0 0 -0.647032 0 2.289033 0 -1.19537 0 -0.351121 -0.597493 0 2.309474 0 +O O134 1 0.47707211 0.20229332 0.99468176 1 0 -0.677952 0 2.040388 0 0 -0.616772 0 2.300732 0 0 -0.645908 0 2.288301 0 -1.199178 0 -0.350387 -0.596324 0 2.308612 0 +O O135 1 0.27443544 0.79754162 0.50534056 1 0 -0.678866 0 2.041438 0 0 -0.61793 0 2.301776 0 0 -0.647049 0 2.289317 0 -1.195883 0 -0.351113 -0.597523 0 2.309761 0 diff --git a/qmof_database/relaxed_structures/qmof-38eaf3a.cif b/qmof_database/relaxed_structures/qmof-38eaf3a.cif new file mode 100644 index 0000000000000000000000000000000000000000..851bbe5974f527afc4095c477f017bb8a59736a5 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-38eaf3a.cif @@ -0,0 +1,185 @@ +# generated using pymatgen +data_ZnH13C18BrN4O +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.58822513 +_cell_length_b 13.02232229 +_cell_length_c 16.83556640 +_cell_angle_alpha 89.99999317 +_cell_angle_beta 89.99979376 +_cell_angle_gamma 89.99991580 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH13C18BrN4O +_chemical_formula_sum 'Zn4 H52 C72 Br4 N16 O4' +_cell_volume 1882.86677484 +_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 0.62819629 0.61850529 0.75469156 1 1.138498 0 0.593585 0.591216 0 2.600844 0 +Zn Zn1 1 0.87180279 0.38149372 0.25469213 1 1.138512 0 0.593584 0.591194 0 2.600851 0 +Zn Zn2 1 0.12819577 0.88149477 0.24530671 1 1.138521 0 0.593553 0.591179 0 2.600845 0 +Zn Zn3 1 0.37180398 0.11850474 0.74530811 1 1.138508 0 0.59359 0.591243 0 2.600823 0 +H H4 1 0.08956023 0.09798549 0.84552478 1 0.117219 0 0.122472 0.102894 0 0.990442 0 +H H5 1 0.41043532 0.90201400 0.34552464 1 0.117218 0 0.122459 0.102905 0 0.990445 0 +H H6 1 0.58956320 0.40201402 0.15447538 1 0.117206 0 0.122449 0.102878 0 0.990478 0 +H H7 1 0.91043892 0.59798578 0.65447549 1 0.117225 0 0.122458 0.1029 0 0.990464 0 +H H8 1 0.44329324 0.40688798 0.78871495 1 0.106617 0 0.114916 0.085048 0 0.997459 0 +H H9 1 0.05670736 0.59310845 0.28871548 1 0.106626 0 0.11498 0.085109 0 0.99741 0 +H H10 1 0.94329184 0.09310888 0.21128516 1 0.106651 0 0.114957 0.085063 0 0.997445 0 +H H11 1 0.55670638 0.90688861 0.71128470 1 0.106624 0 0.114932 0.085073 0 0.997425 0 +H H12 1 0.03960448 0.80437182 0.66402629 1 0.085024 0 0.116276 0.128332 0 0.986136 0 +H H13 1 0.46039584 0.19562616 0.16402672 1 0.085028 0 0.116239 0.12829 0 0.986239 0 +H H14 1 0.53960429 0.69562679 0.33597391 1 0.085023 0 0.116264 0.128328 0 0.986173 0 +H H15 1 0.96039538 0.30437222 0.83597395 1 0.085011 0 0.116264 0.128317 0 0.986172 0 +H H16 1 0.85441223 0.98305306 0.85699380 1 0.110415 0 0.107414 0.118574 0 1.041025 0 +H H17 1 0.64558496 0.01694671 0.35699423 1 0.110443 0 0.10742 0.118598 0 1.041042 0 +H H18 1 0.35441324 0.51694602 0.14300524 1 0.110448 0 0.107409 0.118533 0 1.041068 0 +H H19 1 0.14558723 0.48305274 0.64300643 1 0.110429 0 0.107425 0.118566 0 1.041039 0 +H H20 1 0.30258167 0.32860323 0.90307357 1 0.130892 0 0.107198 0.124192 0 1.015346 0 +H H21 1 0.19741697 0.67139318 0.40307384 1 0.130974 0 0.107201 0.124166 0 1.015397 0 +H H22 1 0.80258090 0.17139453 0.09692679 1 0.130943 0 0.107233 0.124204 0 1.015327 0 +H H23 1 0.69741814 0.82860374 0.59692667 1 0.13094 0 0.107206 0.124192 0 1.015334 0 +H H24 1 0.39941933 0.60713882 0.03515791 1 0.14177 0 0.104044 0.106538 0 1.064725 0 +H H25 1 0.10057026 0.39286071 0.53515919 1 0.141885 0 0.104078 0.106644 0 1.064652 0 +H H26 1 0.89942940 0.89286328 0.96483867 1 0.141869 0 0.104077 0.10662 0 1.064679 0 +H H27 1 0.60058100 0.10713955 0.46484214 1 0.141771 0 0.104072 0.106598 0 1.064676 0 +H H28 1 0.70291148 0.64033936 0.06053664 1 0.032905 0 0.098504 0.097862 0 1.015013 0 +H H29 1 0.79708897 0.35966430 0.56053697 1 0.032854 0 0.098497 0.097844 0 1.014946 0 +H H30 1 0.20291309 0.85966293 0.93946327 1 0.032864 0 0.098491 0.097875 0 1.014937 0 +H H31 1 0.29708878 0.14033961 0.43946340 1 0.032915 0 0.098511 0.097867 0 1.015017 0 +H H32 1 0.48350539 0.88938561 0.93458168 1 0.120403 0 0.097712 0.100462 0 1.017241 0 +H H33 1 0.01649302 0.11061003 0.43458827 1 0.120466 0 0.097637 0.10039 0 1.017349 0 +H H34 1 0.98350614 0.61060950 0.06541119 1 0.1201 0 0.097648 0.100407 0 1.017331 0 +H H35 1 0.51649544 0.38938494 0.56541797 1 0.120413 0 0.097688 0.100434 0 1.017273 0 +H H36 1 0.27657344 0.43282666 0.02954789 1 0.106948 0 0.098687 0.110228 0 1.010782 0 +H H37 1 0.22341852 0.56717134 0.52954952 1 0.106975 0 0.098696 0.110238 0 1.010812 0 +H H38 1 0.77658187 0.06717420 0.97045015 1 0.106967 0 0.098691 0.110238 0 1.010772 0 +H H39 1 0.72342733 0.93282785 0.47045154 1 0.106934 0 0.098689 0.110225 0 1.010773 0 +H H40 1 0.26367278 0.92709176 0.65806846 1 0.090013 0 0.117855 0.086422 0 1.016597 0 +H H41 1 0.23632759 0.07290776 0.15806812 1 0.090013 0 0.117833 0.086404 0 1.016572 0 +H H42 1 0.76367283 0.57290817 0.34193134 1 0.090015 0 0.117845 0.086428 0 1.016592 0 +H H43 1 0.73632681 0.42709160 0.84193118 1 0.090007 0 0.117844 0.086407 0 1.016615 0 +H H44 1 0.71908424 0.74946581 0.18177935 1 0.075159 0 0.095414 0.093373 0 1.014993 0 +H H45 1 0.78090837 0.25054397 0.68178210 1 0.075127 0 0.095495 0.09343 0 1.015056 0 +H H46 1 0.21909277 0.75054338 0.81821815 1 0.075107 0 0.095499 0.093431 0 1.015064 0 +H H47 1 0.28091694 0.24946610 0.31822069 1 0.075184 0 0.095423 0.093381 0 1.014985 0 +H H48 1 0.60484391 0.92396546 0.18135891 1 0.04984 0 0.092006 0.085597 0 1.052237 0 +H H49 1 0.89514055 0.07604125 0.68136621 1 0.049084 0 0.092014 0.085609 0 1.052257 0 +H H50 1 0.10485981 0.57604077 0.81863286 1 0.049475 0 0.091997 0.085592 0 1.052264 0 +H H51 1 0.39515688 0.42396564 0.31864170 1 0.049845 0 0.091976 0.085531 0 1.052306 0 +H H52 1 0.48477639 0.99364818 0.05736497 1 0.073038 0 0.095625 0.090986 0 1.01653 0 +H H53 1 0.01521537 0.00635365 0.55737476 1 0.073337 0 0.095689 0.090992 0 1.016614 0 +H H54 1 0.98478631 0.50635307 0.94262492 1 0.073343 0 0.095694 0.091022 0 1.016586 0 +H H55 1 0.51522425 0.49364746 0.44263564 1 0.07304 0 0.095627 0.090979 0 1.016538 0 +C C56 1 0.49692299 0.59444128 0.91728615 1 0.411222 0 0.116054 0.162032 0 3.994397 0 +C C57 1 0.00307321 0.40555666 0.41728680 1 0.410873 0 0.116069 0.162113 0 3.994509 0 +C C58 1 0.99692529 0.90555689 0.08271203 1 0.411119 0 0.116122 0.162107 0 3.994541 0 +C C59 1 0.50307501 0.09444062 0.58271411 1 0.411228 0 0.11604 0.162054 0 3.994394 0 +C C60 1 0.07445254 0.03102893 0.80755755 1 0.434867 0 0.048718 0.086919 0 3.91784 0 +C C61 1 0.42554676 0.96897133 0.30755738 1 0.434927 0 0.048682 0.086789 0 3.917715 0 +C C62 1 0.57445393 0.46896982 0.19244264 1 0.434519 0 0.048688 0.086825 0 3.917872 0 +C C63 1 0.92554676 0.53102844 0.69244272 1 0.434911 0 0.048644 0.086753 0 3.917873 0 +C C64 1 0.93346044 0.88191285 0.76377976 1 -0.014004 0 0.017601 0.049686 0 3.951962 0 +C C65 1 0.56653742 0.11808694 0.26378032 1 -0.013994 0 0.017595 0.049668 0 3.952018 0 +C C66 1 0.43345940 0.61808845 0.23621972 1 -0.014013 0 0.017577 0.04967 0 3.951948 0 +C C67 1 0.06654041 0.38191182 0.73622047 1 -0.014004 0 0.017597 0.049693 0 3.951988 0 +C C68 1 0.43429347 0.44728246 0.84535576 1 0.487611 0 0.04999 0.099186 0 3.962642 0 +C C69 1 0.06570674 0.55271472 0.34535628 1 0.487619 0 0.04999 0.099206 0 3.962812 0 +C C70 1 0.93429256 0.05271594 0.15464318 1 0.487607 0 0.049967 0.099194 0 3.96274 0 +C C71 1 0.56570723 0.94728156 0.65464388 1 0.487536 0 0.04996 0.099159 0 3.962664 0 +C C72 1 0.04731016 0.86864069 0.70518855 1 -0.006299 0 -0.072276 -0.144074 0 3.936844 0 +C C73 1 0.45268871 0.13136036 0.20518780 1 -0.006326 0 -0.072269 -0.144043 0 3.936845 0 +C C74 1 0.54731041 0.63135945 0.29481224 1 -0.006287 0 -0.07229 -0.1441 0 3.936748 0 +C C75 1 0.95268955 0.36863956 0.79481169 1 -0.006292 0 -0.072273 -0.144074 0 3.936799 0 +C C76 1 0.94579682 0.96708044 0.81410832 1 0.02855 0 -0.071782 -0.145639 0 3.942827 0 +C C77 1 0.55420300 0.03292010 0.31410772 1 0.028492 0 -0.071783 -0.14563 0 3.942809 0 +C C78 1 0.44579866 0.53292008 0.18589114 1 0.0289 0 -0.071758 -0.145553 0 3.942758 0 +C C79 1 0.05420267 0.46708020 0.68589191 1 0.028534 0 -0.071749 -0.145538 0 3.942818 0 +C C80 1 0.81045953 0.80256991 0.77296104 1 1.317364 0 0.214603 0.39816 0 4.154922 0 +C C81 1 0.68954059 0.19742987 0.27296077 1 1.317393 0 0.214574 0.398086 0 4.155 0 +C C82 1 0.31045721 0.69742997 0.22703867 1 1.317368 0 0.214593 0.39808 0 4.155023 0 +C C83 1 0.18954150 0.30256954 0.72703921 1 1.317356 0 0.214578 0.398087 0 4.155035 0 +C C84 1 0.35507087 0.40422720 0.90959424 1 -0.010971 0 -0.082901 -0.127648 0 3.948689 0 +C C85 1 0.14492772 0.59576998 0.40959461 1 -0.011211 0 -0.082975 -0.127696 0 3.948826 0 +C C86 1 0.85507031 0.09577128 0.09040484 1 -0.010979 0 -0.082991 -0.127729 0 3.948688 0 +C C87 1 0.64492993 0.90422699 0.59040600 1 -0.011048 0 -0.082927 -0.127692 0 3.948665 0 +C C88 1 0.41333160 0.55842239 0.98303988 1 0.020616 0 -0.076496 -0.145962 0 3.92792 0 +C C89 1 0.08666297 0.44157707 0.48304097 1 0.020923 0 -0.076574 -0.14619 0 3.928064 0 +C C90 1 0.91333778 0.94157816 0.01695786 1 0.020542 0 -0.07658 -0.146146 0 3.928009 0 +C C91 1 0.58666880 0.05842320 0.51696039 1 0.020608 0 -0.076502 -0.146005 0 3.92788 0 +C C92 1 0.65510757 0.71787471 0.06018148 1 0.005458 0 -0.088736 -0.122791 0 3.969024 0 +C C93 1 0.84489172 0.28212588 0.56018054 1 0.005156 0 -0.088749 -0.122741 0 3.968982 0 +C C94 1 0.15510935 0.78212533 0.93981851 1 0.005149 0 -0.088799 -0.122906 0 3.969062 0 +C C95 1 0.34489368 0.21787492 0.43981856 1 0.005461 0 -0.088749 -0.12282 0 3.969073 0 +C C96 1 0.58102291 0.69310951 0.91775412 1 0.604488 0 0.138857 0.112245 0 3.920023 0 +C C97 1 0.91897619 0.30688948 0.41775462 1 0.604741 0 0.13881 0.112131 0 3.920071 0 +C C98 1 0.08102487 0.80688983 0.08224838 1 0.604849 0 0.13889 0.11228 0 3.920069 0 +C C99 1 0.41897720 0.19310970 0.58224554 1 0.604472 0 0.138869 0.112213 0 3.920028 0 +C C100 1 0.52951474 0.85717397 0.98951237 1 -0.022513 0 -0.084542 -0.109473 0 3.957551 0 +C C101 1 0.97047803 0.14282425 0.48951872 1 -0.022166 0 -0.084504 -0.109495 0 3.957557 0 +C C102 1 0.02952456 0.64282388 0.01048133 1 -0.022063 0 -0.084488 -0.109444 0 3.957635 0 +C C103 1 0.47048616 0.35717335 0.51048787 1 -0.022524 0 -0.084471 -0.109435 0 3.957527 0 +C C104 1 0.34352452 0.46186822 0.97917135 1 -0.097141 0 -0.065065 -0.017471 0 3.939404 0 +C C105 1 0.15647009 0.53813125 0.47917290 1 -0.09726 0 -0.064981 -0.01734 0 3.939406 0 +C C106 1 0.84352924 0.03813180 0.02082775 1 -0.097154 0 -0.064994 -0.017368 0 3.939336 0 +C C107 1 0.65647615 0.96186955 0.52082888 1 -0.097099 0 -0.065058 -0.017447 0 3.939321 0 +C C108 1 0.17199942 0.93617313 0.70214250 1 0.468799 0 0.047614 0.084679 0 3.950895 0 +C C109 1 0.32800063 0.06382638 0.20214258 1 0.468797 0 0.047645 0.084663 0 3.950945 0 +C C110 1 0.67199980 0.56382535 0.29785747 1 0.468803 0 0.047621 0.084626 0 3.951011 0 +C C111 1 0.82800014 0.43617289 0.79785774 1 0.468786 0 0.047655 0.084706 0 3.950851 0 +C C112 1 0.66288768 0.77865879 0.12831402 1 -0.085525 0 -0.095433 -0.076769 0 4.006535 0 +C C113 1 0.83710531 0.22134716 0.62831726 1 -0.076596 0 -0.095475 -0.076754 0 4.006594 0 +C C114 1 0.16289706 0.72134661 0.87168240 1 -0.076612 0 -0.09544 -0.076652 0 4.00649 0 +C C115 1 0.33711343 0.27865901 0.37168601 1 -0.085534 0 -0.09545 -0.076765 0 4.006484 0 +C C116 1 0.58870053 0.75672642 0.99024113 1 -0.030155 0 -0.00718 0.048198 0 3.995961 0 +C C117 1 0.91129223 0.24327410 0.49024283 1 -0.030577 0 -0.007157 0.048191 0 3.996081 0 +C C118 1 0.08870780 0.74327445 0.00975661 1 -0.030573 0 -0.007147 0.048221 0 3.995891 0 +C C119 1 0.41130059 0.25672586 0.50975912 1 -0.030174 0 -0.007221 0.048227 0 3.995978 0 +C C120 1 0.59870086 0.87700533 0.12799451 1 0.003098 0 -0.094596 -0.071793 0 3.986175 0 +C C121 1 0.90128631 0.12299985 0.62800002 1 -0.004772 0 -0.094675 -0.071961 0 3.986394 0 +C C122 1 0.09871511 0.62299936 0.87199965 1 -0.005232 0 -0.094703 -0.072018 0 3.986415 0 +C C123 1 0.40130004 0.37700550 0.37200551 1 0.00309 0 -0.094564 -0.071771 0 3.986174 0 +C C124 1 0.53161385 0.91589475 0.05861288 1 -0.110457 0 -0.095563 -0.083124 0 4.018067 0 +C C125 1 0.96837497 0.08410814 0.55862065 1 -0.110757 0 -0.095552 -0.082948 0 4.018248 0 +C C126 1 0.03162654 0.58410848 0.94137962 1 -0.11069 0 -0.095567 -0.083024 0 4.018378 0 +C C127 1 0.46838696 0.41589484 0.44138714 1 -0.110458 0 -0.09557 -0.083097 0 4.018014 0 +Br Br128 1 0.44705214 0.62004045 0.64771047 1 -0.629142 0 -0.337483 -0.505172 0 1.083998 0 +Br Br129 1 0.05295062 0.37995907 0.14771103 1 -0.629145 0 -0.33747 -0.505153 0 1.083985 0 +Br Br130 1 0.94705143 0.87995777 0.35228959 1 -0.629144 0 -0.337465 -0.505154 0 1.084001 0 +Br Br131 1 0.55294929 0.12004047 0.85228920 1 -0.629149 0 -0.337482 -0.505177 0 1.083996 0 +N N132 1 0.74248132 0.80051962 0.84530794 1 -0.669912 0 -0.241337 -0.316866 0 3.217563 0 +N N133 1 0.75751596 0.19947862 0.34530755 1 -0.670004 0 -0.241325 -0.316823 0 3.217541 0 +N N134 1 0.24248300 0.69947880 0.15469130 1 -0.669993 0 -0.241335 -0.316841 0 3.217572 0 +N N135 1 0.25751738 0.30051919 0.65469231 1 -0.669905 0 -0.24134 -0.316859 0 3.217596 0 +N N136 1 0.64870299 0.71762047 0.85077384 1 -0.821152 0 -0.222068 -0.11571 0 3.668166 0 +N N137 1 0.85129658 0.28237700 0.35077505 1 -0.821097 0 -0.222065 -0.115662 0 3.667987 0 +N N138 1 0.14870453 0.78237803 0.14922439 1 -0.821179 0 -0.222127 -0.115764 0 3.668324 0 +N N139 1 0.35129706 0.21761995 0.64922641 1 -0.821146 0 -0.222051 -0.115678 0 3.66815 0 +N N140 1 0.18771131 0.01521987 0.75322367 1 -1.235582 0 -0.327174 -0.206089 0 3.559093 0 +N N141 1 0.31228605 0.98477963 0.25322311 1 -1.235625 0 -0.327093 -0.205909 0 3.559089 0 +N N142 1 0.68771228 0.48478031 0.24677691 1 -1.235628 0 -0.327086 -0.205897 0 3.559201 0 +N N143 1 0.81228686 0.51521948 0.74677660 1 -1.235593 0 -0.327136 -0.205988 0 3.558987 0 +N N144 1 0.50439049 0.53884597 0.84917914 1 -1.25732 0 -0.326062 -0.274362 0 3.544935 0 +N N145 1 0.99560792 0.46114996 0.34917948 1 -1.257322 0 -0.326105 -0.274419 0 3.545116 0 +N N146 1 0.00439162 0.96115113 0.15081935 1 -1.257238 0 -0.326075 -0.274373 0 3.545136 0 +N N147 1 0.49560996 0.03884608 0.65082113 1 -1.257263 0 -0.326051 -0.274365 0 3.544945 0 +O O148 1 0.78639313 0.74067391 0.71555699 1 -1.170609 0 -0.306456 -0.499919 0 2.303479 0 +O O149 1 0.71360740 0.25932512 0.21555787 1 -1.170629 0 -0.306427 -0.499867 0 2.303508 0 +O O150 1 0.28639143 0.75932446 0.28444276 1 -1.170624 0 -0.30643 -0.499834 0 2.303468 0 +O O151 1 0.21360687 0.24067427 0.78444266 1 -1.170635 0 -0.306449 -0.499885 0 2.303485 0 diff --git a/qmof_database/relaxed_structures/qmof-3daccc9.cif b/qmof_database/relaxed_structures/qmof-3daccc9.cif new file mode 100644 index 0000000000000000000000000000000000000000..8ce95a99b4d760c157cdd71a0064d7250f582579 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3daccc9.cif @@ -0,0 +1,261 @@ +# generated using pymatgen +data_Zr3H8C24(S3O8)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 16.47512478 +_cell_length_b 16.47506333 +_cell_length_c 23.29453678 +_cell_angle_alpha 90.00148233 +_cell_angle_beta 90.00272691 +_cell_angle_gamma 90.00269776 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zr3H8C24(S3O8)2 +_chemical_formula_sum 'Zr12 H32 C96 S24 O64' +_cell_volume 6322.80637886 +_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 +Zr Zr0 1 0.39254570 0.39254738 0.49996433 1 2.635721 0 1.621537 2.378094 0 2.744707 0 +Zr Zr1 1 0.60744625 0.60746755 0.50004762 1 2.635621 0 1.621568 2.378206 0 2.744484 0 +Zr Zr2 1 0.49995619 0.49995662 0.60742193 1 2.624603 0 1.622101 2.373724 0 2.751385 0 +Zr Zr3 1 0.50004669 0.50002067 0.39256297 1 2.624017 0 1.62195 2.373711 0 2.751211 0 +Zr Zr4 1 0.39256715 0.60744306 0.50000751 1 2.635132 0 1.621845 2.376306 0 2.746472 0 +Zr Zr5 1 0.60744787 0.39254940 0.49999500 1 2.634728 0 1.621761 2.376312 0 2.746379 0 +Zr Zr6 1 0.10741166 0.89250115 0.99998822 1 2.635483 0 1.621438 2.378034 0 2.744553 0 +Zr Zr7 1 0.89257787 0.10748828 0.00000313 1 2.635773 0 1.62146 2.378132 0 2.744057 0 +Zr Zr8 1 0.10749246 0.10743702 0.00004572 1 2.635593 0 1.621773 2.376537 0 2.746054 0 +Zr Zr9 1 0.89250192 0.89258397 0.99994262 1 2.635463 0 1.621701 2.376409 0 2.746771 0 +Zr Zr10 1 0.99998923 0.99995854 0.10744043 1 2.624737 0 1.621937 2.37383 0 2.751034 0 +Zr Zr11 1 0.00003975 0.00003271 0.89255821 1 2.624391 0 1.621959 2.373975 0 2.750963 0 +H H12 1 0.33105412 0.49998075 0.58442400 1 0.597783 0 0.331639 0.424736 0 0.854932 0 +H H13 1 0.50001988 0.66894791 0.41557506 1 0.597729 0 0.331592 0.424762 0 0.854972 0 +H H14 1 0.66891681 0.49999477 0.58446231 1 0.597562 0 0.331364 0.42436 0 0.855695 0 +H H15 1 0.50000464 0.33108153 0.41553677 1 0.597515 0 0.33134 0.424252 0 0.855829 0 +H H16 1 0.16891676 0.99994887 0.08446398 1 0.597511 0 0.331309 0.42425 0 0.85576 0 +H H17 1 0.83105269 0.00002779 0.08442520 1 0.597604 0 0.331517 0.424655 0 0.855015 0 +H H18 1 0.00003782 0.16895388 0.91557245 1 0.597518 0 0.331562 0.424729 0 0.85496 0 +H H19 1 0.99998696 0.83108171 0.91553738 1 0.597517 0 0.331348 0.424245 0 0.855821 0 +H H20 1 0.88964977 0.37132031 0.49953549 1 0.09508 0 0.120246 0.146039 0 0.973853 0 +H H21 1 0.11035005 0.62868003 0.49959256 1 0.095007 0 0.120289 0.146112 0 0.973616 0 +H H22 1 0.37132055 0.88965150 0.50040725 1 0.095013 0 0.120294 0.146122 0 0.973631 0 +H H23 1 0.62868114 0.11035069 0.50046456 1 0.094999 0 0.120235 0.146039 0 0.973807 0 +H H24 1 0.62989775 0.36888253 0.75921688 1 0.107926 0 0.120089 0.145822 0 0.973136 0 +H H25 1 0.86923051 0.13021379 0.74082557 1 0.111204 0 0.119887 0.145596 0 0.973644 0 +H H26 1 0.36920315 0.63023101 0.24078388 1 0.111186 0 0.119895 0.14574 0 0.973433 0 +H H27 1 0.12987463 0.86890461 0.25917305 1 0.107213 0 0.119962 0.145642 0 0.973631 0 +H H28 1 0.36974018 0.63076554 0.75921490 1 0.111611 0 0.119899 0.145734 0 0.973373 0 +H H29 1 0.13112302 0.87015290 0.74082207 1 0.10716 0 0.120031 0.145799 0 0.973457 0 +H H30 1 0.63114527 0.37013256 0.24078162 1 0.107253 0 0.120223 0.146018 0 0.973075 0 +H H31 1 0.86975999 0.13074399 0.25916973 1 0.111366 0 0.119828 0.145564 0 0.973582 0 +H H32 1 0.75961119 0.75870883 0.36958835 1 0.115165 0 0.121053 0.14695 0 0.972377 0 +H H33 1 0.74111728 0.74057116 0.13048117 1 0.115464 0 0.120654 0.146596 0 0.972483 0 +H H34 1 0.24127118 0.24040658 0.63041115 1 0.115224 0 0.121058 0.146972 0 0.972351 0 +H H35 1 0.25976691 0.25854546 0.86951662 1 0.115918 0 0.120551 0.146359 0 0.97221 0 +H H36 1 0.63004473 0.63095983 0.75914029 1 0.106871 0 0.119701 0.145562 0 0.972544 0 +H H37 1 0.86904884 0.86991473 0.74081602 1 0.106916 0 0.119732 0.145727 0 0.972033 0 +H H38 1 0.36906774 0.36992912 0.24086049 1 0.105524 0 0.11968 0.145553 0 0.972575 0 +H H39 1 0.13005877 0.13097907 0.25918562 1 0.10716 0 0.119837 0.145862 0 0.971954 0 +H H40 1 0.61036952 0.12867920 0.99959175 1 0.095192 0 0.12063 0.1467 0 0.972785 0 +H H41 1 0.38963238 0.87132304 0.99953301 1 0.095621 0 0.120547 0.146625 0 0.97301 0 +H H42 1 0.12862188 0.38964524 0.00061660 1 0.094278 0 0.120168 0.146304 0 0.972454 0 +H H43 1 0.87137591 0.61036172 0.00025593 1 0.093481 0 0.120233 0.146132 0 0.972717 0 +C C44 1 0.22734214 0.50036823 0.49797152 1 1.503137 0 0.225641 0.644315 0 4.152042 0 +C C45 1 0.49963008 0.77265955 0.50202503 1 1.502738 0 0.225721 0.644357 0 4.152262 0 +C C46 1 0.77265818 0.49963570 0.49807556 1 1.502799 0 0.225226 0.643885 0 4.152305 0 +C C47 1 0.50036504 0.22734027 0.50192733 1 1.50292 0 0.225196 0.643798 0 4.152419 0 +C C48 1 0.36550029 0.36144708 0.63612814 1 1.547285 0 0.225267 0.643582 0 4.154229 0 +C C49 1 0.36183297 0.36586444 0.36349037 1 1.552571 0 0.225338 0.644077 0 4.153272 0 +C C50 1 0.63855527 0.63450180 0.36387268 1 1.547489 0 0.225266 0.643641 0 4.154273 0 +C C51 1 0.63414090 0.63815887 0.63650953 1 1.552195 0 0.225177 0.643693 0 4.153797 0 +C C52 1 0.36583580 0.63811795 0.63655138 1 1.552709 0 0.224905 0.642954 0 4.15404 0 +C C53 1 0.63408947 0.36181517 0.63655122 1 1.55319 0 0.224862 0.643289 0 4.154244 0 +C C54 1 0.63818111 0.36589948 0.36344394 1 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0.93040995 0.99797912 1 -1.175796 0 -0.356515 -0.610387 0 2.257949 0 +O O213 1 0.93093761 0.23746808 0.00210030 1 -1.179352 0 -0.360278 -0.619976 0 2.279128 0 +O O214 1 0.76245008 0.06959345 0.99795132 1 -1.175797 0 -0.356477 -0.610369 0 2.25804 0 +O O215 1 0.06906636 0.76253591 0.00206441 1 -1.179403 0 -0.360317 -0.619975 0 2.279079 0 +O O216 1 0.08613321 0.91815116 0.84637955 1 -1.17341 0 -0.357142 -0.611829 0 2.259724 0 +O O217 1 0.08181908 0.91384280 0.15362086 1 -1.174566 0 -0.357298 -0.611953 0 2.259528 0 +O O218 1 0.91804455 0.08602531 0.15362908 1 -1.171916 0 -0.357185 -0.612 0 2.259201 0 +O O219 1 0.91400285 0.08198570 0.84637424 1 -1.172837 0 -0.357509 -0.612388 0 2.259106 0 +O O220 1 0.99996158 0.87916876 0.93950481 1 -1.229856 0 -0.694494 -1.069942 0 2.36196 0 +O O221 1 0.00009273 0.12088288 0.93955660 1 -1.229181 0 -0.694597 -1.070499 0 2.361028 0 +O O222 1 0.87912072 0.00001573 0.06043755 1 -1.229218 0 -0.694571 -1.070351 0 2.360909 0 +O O223 1 0.12082891 0.99993941 0.06049446 1 -1.229819 0 -0.694469 -1.070043 0 2.361921 0 +O O224 1 0.00003274 0.08918166 0.04462287 1 -1.20399 0 -0.788658 -1.147882 0 2.116668 0 +O O225 1 0.99991158 0.91076683 0.04455878 1 -1.204771 0 -0.788487 -1.147727 0 2.116293 0 +O O226 1 0.91082343 0.00007898 0.95537582 1 -1.203888 0 -0.788859 -1.148123 0 2.11684 0 +O O227 1 0.08923134 0.99997749 0.95543896 1 -1.203923 0 -0.788518 -1.147709 0 2.116281 0 diff --git a/qmof_database/relaxed_structures/qmof-3eb70fd.cif b/qmof_database/relaxed_structures/qmof-3eb70fd.cif new file mode 100644 index 0000000000000000000000000000000000000000..1af7f6b61ae62c91a9858cea3f4d9ada01aa32cd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3eb70fd.cif @@ -0,0 +1,137 @@ +# generated using pymatgen +data_Zn2H10C24S3Br2O11 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.84651033 +_cell_length_b 12.52076533 +_cell_length_c 34.75399602 +_cell_angle_alpha 89.70317669 +_cell_angle_beta 91.25810311 +_cell_angle_gamma 90.06563084 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn2H10C24S3Br2O11 +_chemical_formula_sum 'Zn4 H20 C48 S6 Br4 O22' +_cell_volume 3413.51179280 +_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 0.66256871 0.99567425 0.50063972 1 1.310471 0 0.729301 0.970363 0 2.124362 0 +Zn Zn1 1 0.31595741 0.99972675 0.49831725 1 1.30966 0 0.720688 0.95291 0 2.141486 0 +Zn Zn2 1 0.24704138 0.99105361 0.99922480 1 1.308849 0 0.728863 0.969453 0 2.123753 0 +Zn Zn3 1 0.59352356 0.99564208 0.00169313 1 1.308362 0 0.720433 0.952586 0 2.140134 0 +H H4 1 0.61713183 0.99579363 0.88527743 1 0.109817 0 0.097986 0.111779 0 1.031748 0 +H H5 1 0.65055566 0.99953074 0.81497748 1 0.062299 0 0.095334 0.090867 0 1.039371 0 +H H6 1 0.10148339 0.00832180 0.80143664 1 0.058295 0 0.099204 0.108258 0 1.010301 0 +H H7 1 0.80779525 0.00912974 0.69831587 1 0.061115 0 0.09896 0.108207 0 1.010067 0 +H H8 1 0.25871598 0.99972751 0.68484860 1 0.066278 0 0.095576 0.091201 0 1.038697 0 +H H9 1 0.29204504 0.99768371 0.61455087 1 0.113159 0 0.098111 0.112361 0 1.031302 0 +H H10 1 0.25899558 0.00518335 0.74565196 1 0.048679 0 0.101773 0.101168 0 1.001159 0 +H H11 1 0.65035473 0.00463202 0.75410409 1 0.054017 0 0.101758 0.101254 0 1.002007 0 +H H12 1 0.60931975 0.99334789 0.11613375 1 0.107547 0 0.097111 0.110197 0 1.038945 0 +H H13 1 0.64561872 0.99741096 0.18647405 1 0.079616 0 0.09846 0.094187 0 1.029866 0 +H H14 1 0.09685654 0.99651951 0.19591386 1 0.072146 0 0.100512 0.10984 0 1.007461 0 +H H15 1 0.81055997 0.99825919 0.30385724 1 0.074537 0 0.100975 0.110475 0 1.007774 0 +H H16 1 0.26195438 0.99930302 0.31370949 1 0.079788 0 0.098457 0.094 0 1.029835 0 +H H17 1 0.29938323 0.99675440 0.38407659 1 0.10664 0 0.097464 0.11127 0 1.037534 0 +H H18 1 0.25797180 0.99783828 0.25300662 1 0.046565 0 0.102842 0.101628 0 1.00071 0 +H H19 1 0.64890421 0.99966401 0.24697163 1 0.051714 0 0.102948 0.101628 0 1.001794 0 +H H20 1 0.12737537 0.63583486 0.49434003 1 0.144763 0 0.123561 0.155399 0 0.965153 0 +H H21 1 0.78262138 0.63214026 0.00560133 1 0.141866 0 0.123667 0.155354 0 0.965342 0 +H H22 1 0.82800430 0.33757361 0.56358892 1 0.611677 0 0.353444 0.40135 0 0.836997 0 +H H23 1 0.07997824 0.33536061 0.93649882 1 0.629181 0 0.353896 0.402155 0 0.836843 0 +C C24 1 0.39871507 0.79812944 0.50011124 1 1.494036 0 0.208729 0.604504 0 4.187473 0 +C C25 1 0.56083151 0.99996473 0.57278198 1 1.496249 0 0.217863 0.609946 0 4.127858 0 +C C26 1 0.42456918 0.19945919 0.49839215 1 1.586613 0 0.211545 0.604817 0 4.189995 0 +C C27 1 0.56969640 0.99459373 0.42766862 1 1.581257 0 0.220329 0.614931 0 4.114286 0 +C C28 1 0.51075269 0.79396961 0.00012855 1 1.606381 0 0.210085 0.606201 0 4.186442 0 +C C29 1 0.34840630 0.99667702 0.92704680 1 1.522128 0 0.21735 0.610572 0 4.125883 0 +C C30 1 0.48564677 0.19521781 0.00125688 1 1.602951 0 0.211252 0.603103 0 4.192256 0 +C C31 1 0.33983923 0.99033243 0.07230863 1 1.490165 0 0.219803 0.614244 0 4.115144 0 +C C32 1 0.34561542 0.00009348 0.88397942 1 0.078925 0 -0.019811 -0.083175 0 3.915862 0 +C C33 1 0.50549346 0.99886353 0.86617082 1 0.021588 0 -0.081027 -0.067818 0 3.972781 0 +C C34 1 0.52288869 0.00083795 0.82671160 1 -0.041607 0 -0.092147 -0.137432 0 3.970381 0 +C C35 1 0.37699324 0.00387490 0.80229166 1 -0.005672 0 -0.004342 0.13782 0 4.035938 0 +C C36 1 0.21660264 0.00561995 0.81957980 1 -0.018257 0 -0.097845 -0.197769 0 3.962284 0 +C C37 1 0.20041655 0.00415251 0.85947639 1 -0.149569 0 -0.006458 0.107441 0 3.938626 0 +C C38 1 0.38334376 0.00465763 0.76048731 1 -0.084133 0 -0.084412 -0.118259 0 3.971083 0 +C C39 1 0.52597210 0.00456186 0.73929380 1 0.008372 0 -0.084902 -0.118949 0 3.972422 0 +C C40 1 0.69264363 0.00656103 0.68019352 1 0.0514 0 -0.098047 -0.198135 0 3.962237 0 +C C41 1 0.53226900 0.00417448 0.69749439 1 0.008404 0 -0.004029 0.138098 0 4.036021 0 +C C42 1 0.38634924 0.00148327 0.67308277 1 -0.033587 0 -0.092206 -0.137534 0 3.970877 0 +C C43 1 0.40371970 0.00043625 0.63363323 1 0.007429 0 -0.081009 -0.069071 0 3.97348 0 +C C44 1 0.56356818 0.00246649 0.61582194 1 0.085385 0 -0.020103 -0.081196 0 3.915334 0 +C C45 1 0.70879851 0.00632886 0.64029557 1 -0.159156 0 -0.006313 0.106779 0 3.938584 0 +C C46 1 0.33754479 0.99223018 0.11523066 1 0.101088 0 -0.018999 -0.083546 0 3.916007 0 +C C47 1 0.49820459 0.99389639 0.13426790 1 -0.041303 0 -0.079947 -0.068017 0 3.978028 0 +C C48 1 0.51732656 0.99622979 0.17381397 1 -0.02448 0 -0.089007 -0.133483 0 3.968231 0 +C C49 1 0.37246840 0.99696949 0.19712378 1 0.056488 0 -0.002527 0.139501 0 4.03233 0 +C C50 1 0.21115213 0.99570280 0.17862121 1 0.019829 0 -0.094938 -0.195197 0 3.952423 0 +C C51 1 0.19302902 0.99340764 0.13859745 1 -0.152499 0 -0.002957 0.11176 0 3.933258 0 +C C52 1 0.38131161 0.99825668 0.23896736 1 -0.167881 0 -0.082357 -0.116841 0 3.967401 0 +C C53 1 0.52561116 0.99912979 0.26102700 1 0.035178 0 -0.08288 -0.1172 0 3.969396 0 +C C54 1 0.69652762 0.99779719 0.32123652 1 0.010217 0 -0.096128 -0.196272 0 3.953898 0 +C C55 1 0.53494431 0.99861864 0.30286759 1 0.06611 0 -0.001692 0.139559 0 4.031717 0 +C C56 1 0.39040829 0.99828008 0.32629030 1 -0.027594 0 -0.089719 -0.133349 0 3.966657 0 +C C57 1 0.41014569 0.99682888 0.36583251 1 -0.038555 0 -0.079794 -0.06865 0 3.975646 0 +C C58 1 0.57118609 0.99559794 0.38474313 1 -0.056533 0 -0.019239 -0.083884 0 3.916332 0 +C C59 1 0.71526902 0.99614481 0.36126303 1 -0.087238 0 -0.003064 0.111708 0 3.934288 0 +C C60 1 0.55663625 0.38903589 0.50143213 1 -0.152732 0 -0.027818 -0.157607 0 3.997706 0 +C C61 1 0.25987750 0.61085756 0.49682797 1 0.068069 0 -0.083628 -0.126009 0 3.937229 0 +C C62 1 0.42128104 0.31702913 0.49822267 1 -0.108651 0 -0.013228 -0.117474 0 3.937496 0 +C C63 1 0.39595098 0.68088436 0.49985938 1 -0.126071 0 -0.022064 -0.114856 0 3.971392 0 +C C64 1 0.31913136 0.50410378 0.49746844 1 -0.130681 0 -0.017271 -0.006106 0 4.036769 0 +C C65 1 0.49862543 0.49615413 0.50102097 1 -0.149311 0 -0.020336 -0.033481 0 4.083312 0 +C C66 1 0.35365277 0.38466416 0.99839353 1 -0.072479 0 -0.027592 -0.157261 0 3.997656 0 +C C67 1 0.65013224 0.60696908 0.00315423 1 0.054539 0 -0.0836 -0.126323 0 3.936959 0 +C C68 1 0.48909900 0.31279243 0.00146042 1 -0.136101 0 -0.012929 -0.116274 0 3.937141 0 +C C69 1 0.51383584 0.67677094 0.00029961 1 -0.234315 0 -0.02197 -0.114392 0 3.9715 0 +C C70 1 0.59104062 0.50010794 0.00238152 1 -0.131404 0 -0.016676 -0.004439 0 4.035082 0 +C C71 1 0.41151665 0.49188936 0.99888802 1 -0.188379 0 -0.020778 -0.034952 0 4.084005 0 +S S72 1 0.22550449 0.37981324 0.49475219 1 0.351086 0 0.130846 0.204164 0 2.862858 0 +S S73 1 0.59462411 0.61928272 0.50354111 1 0.316687 0 0.092766 0.161293 0 2.851656 0 +S S74 1 0.68477361 0.37587401 0.00493763 1 0.343396 0 0.130375 0.202892 0 2.863139 0 +S S75 1 0.31527494 0.61488969 0.99664439 1 0.324181 0 0.092675 0.161425 0 2.85353 0 +S S76 1 0.77744198 0.36138991 0.50390341 1 3.08412 0 0.539478 1.174247 0 5.992281 0 +S S77 1 0.13268905 0.35714240 0.99610032 1 3.062705 0 0.540506 1.176139 0 5.990383 0 +Br Br78 1 0.97238133 0.01016500 0.87709430 1 -0.040918 0 0.03241 -0.054082 0 1.482003 0 +Br Br79 1 0.93674498 0.01357357 0.62265493 1 -0.041757 0 0.032635 -0.053808 0 1.482569 0 +Br Br80 1 0.96444241 0.99255585 0.11915973 1 -0.032524 0 0.037363 -0.047657 0 1.469677 0 +Br Br81 1 0.94412895 0.99503865 0.38051883 1 -0.032912 0 0.037515 -0.04783 0 1.470322 0 +O O82 1 0.54539507 0.84170382 0.50176749 1 -1.173727 0 -0.313302 -0.57256 0 2.328579 0 +O O83 1 0.25587196 0.84948087 0.49867021 1 -1.121973 0 -0.319048 -0.518437 0 2.209819 0 +O O84 1 0.41562806 0.00299293 0.55587837 1 -1.1738 0 -0.31156 -0.570073 0 2.313534 0 +O O85 1 0.70397940 0.99452569 0.55544897 1 -1.114312 0 -0.31565 -0.525847 0 2.341736 0 +O O86 1 0.27754060 0.15240891 0.49705847 1 -1.127632 0 -0.318149 -0.522724 0 2.253457 0 +O O87 1 0.56761000 0.15329168 0.50005372 1 -1.157856 0 -0.297851 -0.536953 0 2.359389 0 +O O88 1 0.71237257 0.99038575 0.44675506 1 -1.124019 0 -0.313653 -0.523965 0 2.322825 0 +O O89 1 0.42460159 0.99811414 0.44331587 1 -1.177563 0 -0.313852 -0.574979 0 2.328383 0 +O O90 1 0.36399526 0.83726799 0.99854821 1 -1.172802 0 -0.313584 -0.572897 0 2.328455 0 +O O91 1 0.65351056 0.84555704 0.00152899 1 -1.130713 0 -0.319793 -0.519321 0 2.210424 0 +O O92 1 0.49355568 0.99947830 0.94397316 1 -1.175669 0 -0.311152 -0.569723 0 2.310505 0 +O O93 1 0.20524479 0.99076114 0.94440615 1 -1.130286 0 -0.315842 -0.526489 0 2.338586 0 +O O94 1 0.63258894 0.14823845 0.00261040 1 -1.124405 0 -0.318263 -0.522611 0 2.254466 0 +O O95 1 0.34256199 0.14893360 0.99956863 1 -1.15258 0 -0.297435 -0.535515 0 2.357746 0 +O O96 1 0.19742194 0.98578159 0.05313957 1 -1.121104 0 -0.313818 -0.523999 0 2.323242 0 +O O97 1 0.48519810 0.99351292 0.05676220 1 -1.179836 0 -0.313291 -0.574124 0 2.327326 0 +O O98 1 0.80204965 0.28894503 0.54226018 1 -1.154541 0 -0.354692 -0.522515 0 2.156487 0 +O O99 1 0.82800647 0.29714743 0.47232208 1 -1.267494 0 -0.29265 -0.486391 0 2.137178 0 +O O100 1 0.85951529 0.46304201 0.51175011 1 -1.3054 0 -0.319452 -0.565095 0 2.202082 0 +O O101 1 0.10665711 0.28597801 0.95773607 1 -1.171836 0 -0.35539 -0.523733 0 2.155425 0 +O O102 1 0.08255828 0.29192640 0.02772431 1 -1.265256 0 -0.292984 -0.487133 0 2.135657 0 +O O103 1 0.05098113 0.45908529 0.98837490 1 -1.30291 0 -0.319649 -0.565625 0 2.203385 0 diff --git a/qmof_database/relaxed_structures/qmof-41aa483.cif b/qmof_database/relaxed_structures/qmof-41aa483.cif new file mode 100644 index 0000000000000000000000000000000000000000..e73b82c86c9a53623be461cd1ad23ca03cb16f8e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-41aa483.cif @@ -0,0 +1,116 @@ +# generated using pymatgen +data_CuH28C28(N5O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.99984231 +_cell_length_b 9.37048664 +_cell_length_c 9.96502172 +_cell_angle_alpha 90.42478085 +_cell_angle_beta 103.94686150 +_cell_angle_gamma 101.92845285 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH28C28(N5O3)2 +_chemical_formula_sum 'Cu1 H28 C28 N10 O6' +_cell_volume 708.03585431 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.00000131 0.00000003 0.99999725 1 0.80054 -0.707454 1.932494 -0.536 0.762155 -0.778676 2.313507 -0.63 0.833616 -0.8344 2.26284 -0.702 0.793337 0.719605 -0.740893 2.347761 -0.584 +H H1 1 0.81168097 0.25391741 0.88398820 1 0.112971 -4.8e-05 0.92252 0.0 0.11897 -0.000127 0.988195 0.0 0.122378 -8.2e-05 0.982987 0.0 0.140996 0.116112 -0.000169 0.992399 0.0 +H H2 1 0.18832307 0.74607960 0.11600706 1 0.112978 -4.7e-05 0.92251 0.0 0.118993 -0.000126 0.988158 0.0 0.122401 -8.2e-05 0.98295 0.0 0.14103 0.116135 -0.000169 0.992362 0.0 +H H3 1 0.31116206 0.52056223 0.89061303 1 0.131124 -0.000615 0.961218 -0.001 0.143604 -0.000485 1.015628 -0.001 0.146007 -0.000363 1.014382 0.0 0.126577 0.141525 -0.000611 1.017046 -0.001 +H H4 1 0.68884417 0.47944346 0.10939079 1 0.13114 -0.00061 0.961173 -0.001 0.143644 -0.000485 1.015557 -0.001 0.146049 -0.000364 1.014306 0.0 0.126577 0.141565 -0.000611 1.016975 -0.001 +H H5 1 0.35552419 0.25195118 0.99825105 1 0.11655 -0.000133 0.977505 -0.001 0.121184 -0.000312 1.042749 -0.001 0.123673 -0.000211 1.040684 -0.001 0.117101 0.11912 -0.000409 1.044876 -0.001 +H H6 1 0.64448430 0.74804803 0.00174410 1 0.116609 -0.000131 0.977465 -0.001 0.121181 -0.000313 1.04278 -0.001 0.12367 -0.000211 1.040715 -0.001 0.117091 0.119117 -0.000409 1.044908 -0.001 +H H7 1 0.01612364 0.63472906 0.82801583 1 0.098459 5.1e-05 0.922777 0.0 0.109092 5e-06 0.989423 0.0 0.109718 3.8e-05 0.989398 0.0 0.114826 0.108441 -3.1e-05 0.989518 0.0 +H H8 1 0.98387552 0.36526902 0.17198048 1 0.098456 4.8e-05 0.922748 0.0 0.109053 5e-06 0.989388 0.0 0.10968 3.8e-05 0.989361 0.0 0.114831 0.108404 -3.1e-05 0.98948 0.0 +H H9 1 0.81583969 0.50098485 0.78187075 1 0.086117 9.5e-05 0.922237 0.0 0.100789 2.5e-05 0.985873 0.0 0.101029 1.9e-05 0.986893 0.0 0.113483 0.100802 -1.2e-05 0.984496 0.0 +H H10 1 0.18416334 0.49901324 0.21812532 1 0.086086 9.3e-05 0.922228 0.0 0.100717 2.5e-05 0.985875 0.0 0.10096 1.9e-05 0.986885 0.0 0.113473 0.100732 -1.2e-05 0.984501 0.0 +H H11 1 0.60536874 0.84557413 0.80634293 1 0.104791 -2.1e-05 0.991597 0.0 0.107443 -7.8e-05 1.064027 0.0 0.109892 -3.1e-05 1.06037 0.0 0.134423 0.105529 -0.00011 1.066634 -0.001 +H H12 1 0.39463066 0.15442501 0.19365745 1 0.104782 -2.5e-05 0.991578 0.0 0.107426 -7.8e-05 1.064035 0.0 0.109874 -3.1e-05 1.060378 0.0 0.134419 0.105517 -0.00011 1.066638 -0.001 +H H13 1 0.81054475 0.96972033 0.46163706 1 0.126133 -0.000555 0.977324 -0.001 0.136709 -0.000457 1.03723 -0.001 0.138972 -0.000343 1.036093 0.0 0.123792 0.134749 -0.000506 1.038833 -0.001 +H H14 1 0.18944749 0.03028100 0.53836094 1 0.126144 -0.000558 0.977283 -0.001 0.136729 -0.000457 1.037179 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0.63329072 0.22672658 0.13072504 1 -0.511044 7.8e-05 1.73737 0.0 -0.50046 0.000158 1.955146 0.0 -0.5126 0.000211 1.946041 0.0 -0.218706 -0.496686 0.000199 1.955661 0.0 +O O70 1 0.36671196 0.77328023 0.86927308 1 -0.511067 6e-05 1.737226 0.0 -0.500401 0.000159 1.955002 0.0 -0.512545 0.000201 1.9459 0.0 -0.218718 -0.496635 0.000199 1.955495 0.0 +O O71 1 0.66150611 0.02786607 0.24230604 1 -0.500355 0.000155 1.730522 0.0 -0.497071 0.00024 1.950811 0.0 -0.508568 0.000333 1.942299 0.0 -0.215594 -0.493472 0.000375 1.950752 0.0 +O O72 1 0.33848543 0.97213746 0.75768883 1 -0.500469 0.000131 1.73055 0.0 -0.497131 0.000241 1.95087 0.0 -0.508624 0.000323 1.942348 0.0 -0.215618 -0.493544 0.000375 1.9508 0.0 diff --git a/qmof_database/relaxed_structures/qmof-475ad16.cif b/qmof_database/relaxed_structures/qmof-475ad16.cif new file mode 100644 index 0000000000000000000000000000000000000000..206ddcd6ff869e6b61a831bae3fb53328d981380 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-475ad16.cif @@ -0,0 +1,157 @@ +# generated using pymatgen +data_AlAgH18C19SN3(O3F)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.26688249 +_cell_length_b 12.19794533 +_cell_length_c 13.42084864 +_cell_angle_alpha 114.44003887 +_cell_angle_beta 107.03411542 +_cell_angle_gamma 93.69982457 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlAgH18C19SN3(O3F)3 +_chemical_formula_sum 'Al2 Ag2 H36 C38 S2 N6 O18 F6' +_cell_volume 1429.33446688 +_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 +Al Al0 1 0.43265702 0.66216426 0.76708512 1 0 1.676018 0 2.369283 0 0 1.517231 0 2.746927 0 0 1.557546 0 2.694663 0 0 0.394912 1.488612 0 2.783541 0 +Al Al1 1 0.56734194 0.33784160 0.23292165 1 0 1.676061 0 2.369124 0 0 1.517252 0 2.746792 0 0 1.557566 0 2.694526 0 0 0.394916 1.488621 0 2.783385 0 +Ag Ag2 1 0.07254589 0.95457339 0.36531649 1 0 0.686046 0 1.635347 0 0 0.570956 0 2.141023 0 0 0.586846 0 2.090742 0 0 0.55662 0.561114 0 2.175435 0 +Ag Ag3 1 0.92744725 0.04540752 0.63468302 1 0 0.686015 0 1.635249 0 0 0.570922 0 2.14089 0 0 0.586834 0 2.090574 0 0 0.556259 0.560543 0 2.175572 0 +H H4 1 0.97560633 0.63088053 0.51767887 1 0 0.137957 0 0.925318 0 0 0.159518 0 0.980163 0 0 0.161207 0 0.980986 0 0 0.105252 0.158362 0 0.979583 0 +H H5 1 0.02438380 0.36911336 0.48231824 1 0 0.138006 0 0.925317 0 0 0.159566 0 0.980164 0 0 0.161255 0 0.980987 0 0 0.105254 0.158394 0 0.979599 0 +H H6 1 0.98679801 0.77496468 0.63228576 1 0 0.134831 0 0.945388 0 0 0.153364 0 1.00944 0 0 0.155813 0 1.008671 0 0 0.103845 0.151653 0 1.010046 0 +H H7 1 0.01319824 0.22502926 0.36771279 1 0 0.134831 0 0.945369 0 0 0.15335 0 1.009438 0 0 0.155799 0 1.008669 0 0 0.103815 0.151603 0 1.010054 0 +H H8 1 0.98878663 0.64136503 0.65787244 1 0 0.142885 0 0.924132 0 0 0.163031 0 0.97684 0 0 0.165718 0 0.97567 0 0 0.106298 0.161067 0 0.977851 0 +H H9 1 0.01120170 0.35862978 0.34212313 1 0 0.142956 0 0.924108 0 0 0.1631 0 0.976806 0 0 0.165787 0 0.975637 0 0 0.106318 0.161126 0 0.977824 0 +H H10 1 0.57548180 0.92333454 0.65574394 1 0 0.156153 0 0.922576 0 0 0.174902 0 0.977583 0 0 0.178035 0 0.975846 0 0 0.105234 0.172727 0 0.97885 0 +H H11 1 0.42451183 0.07665667 0.34424997 1 0 0.156129 0 0.922547 0 0 0.174857 0 0.977583 0 0 0.17799 0 0.975844 0 0 0.105184 0.172659 0 0.978874 0 +H H12 1 0.41368309 0.96329889 0.60328294 1 0 0.156533 0 0.927744 0 0 0.178034 0 0.980563 0 0 0.180449 0 0.980107 0 0 0.107719 0.176284 0 0.98102 0 +H H13 1 0.58631678 0.03669703 0.39671052 1 0 0.156571 0 0.927613 0 0 0.178036 0 0.980464 0 0 0.18045 0 0.980009 0 0 0.107729 0.176285 0 0.980923 0 +H H14 1 0.45053727 0.82611678 0.51163477 1 0 0.162658 0 0.935351 0 0 0.182304 0 0.993864 0 0 0.18474 0 0.993301 0 0 0.109532 0.180514 0 0.9943 0 +H H15 1 0.54946384 0.17388392 0.48835187 1 0 0.162763 0 0.935261 0 0 0.182389 0 0.993771 0 0 0.184826 0 0.993207 0 0 0.109584 0.180604 0 0.994204 0 +H H16 1 0.32136771 0.40609188 0.89092596 1 0 0.149995 0 0.939702 0 0 0.161726 0 1.005881 0 0 0.165124 0 1.003476 0 0 0.097302 0.159311 0 1.007638 0 +H H17 1 0.67863842 0.59390950 0.10907775 1 0 0.15003 0 0.939728 0 0 0.161765 0 1.005895 0 0 0.165162 0 1.003491 0 0 0.097321 0.159345 0 1.007658 0 +H H18 1 0.37756669 0.28116031 0.79464609 1 0 0.158401 0 0.953995 0 0 0.17665 0 1.01496 0 0 0.179143 0 1.014414 0 0 0.10578 0.174888 0 1.015369 0 +H H19 1 0.62243437 0.71884107 0.20535422 1 0 0.158411 0 0.953967 0 0 0.176656 0 1.014939 0 0 0.179147 0 1.014394 0 0 0.105756 0.174863 0 1.015362 0 +H H20 1 0.20004545 0.29047045 0.75208453 1 0 0.138814 0 0.937055 0 0 0.15912 0 0.996495 0 0 0.161269 0 0.996027 0 0 0.102321 0.157638 0 0.99694 0 +H H21 1 0.79995920 0.70953360 0.24792360 1 0 0.138876 0 0.937056 0 0 0.159206 0 0.996451 0 0 0.161357 0 0.995978 0 0 0.102349 0.157688 0 0.996914 0 +H H22 1 0.26652696 0.41473656 0.39134047 1 0 0.146414 0 0.913401 0 0 0.168869 0 0.96692 0 0 0.171462 0 0.965568 0 0 0.110615 0.167027 0 0.967945 0 +H H23 1 0.73347355 0.58527125 0.60866219 1 0 0.14643 0 0.913329 0 0 0.168891 0 0.966855 0 0 0.171486 0 0.965495 0 0 0.110637 0.167051 0 0.967878 0 +H H24 1 0.27555380 0.26700312 0.38934958 1 0 0.131655 0 0.947898 0 0 0.153674 0 1.002624 0 0 0.155482 0 1.002497 0 0 0.101322 0.152345 0 1.00284 0 +H H25 1 0.72444584 0.73300553 0.61065694 1 0 0.131658 0 0.947989 0 0 0.153705 0 1.002663 0 0 0.155511 0 1.002539 0 0 0.101331 0.152382 0 1.002885 0 +H H26 1 0.42801772 0.37319817 0.42168464 1 0 0.1684 0 0.946227 0 0 0.184755 0 1.005381 0 0 0.188701 0 1.003219 0 0 0.115175 0.181906 0 1.007074 0 +H H27 1 0.57198133 0.62681233 0.57832171 1 0 0.168532 0 0.946109 0 0 0.184852 0 1.005291 0 0 0.188791 0 1.003136 0 0 0.1152 0.182009 0 1.006987 0 +H H28 1 0.85851356 0.61255937 0.84191832 1 0 0.152289 0 0.917386 0 0 0.172711 0 0.970888 0 0 0.175906 0 0.968702 0 0 0.10877 0.170352 0 0.972688 0 +H H29 1 0.14148162 0.38745130 0.15807601 1 0 0.15228 0 0.917405 0 0 0.172703 0 0.970916 0 0 0.175899 0 0.968732 0 0 0.108741 0.170335 0 0.972725 0 +H H30 1 0.89584029 0.65416379 0.99300053 1 0 0.149763 0 0.935018 0 0 0.166705 0 0.997914 0 0 0.169433 0 0.996369 0 0 0.103561 0.164712 0 0.999142 0 +H H31 1 0.10416356 0.34584048 0.00699557 1 0 0.149756 0 0.935113 0 0 0.166684 0 0.998029 0 0 0.169408 0 0.996492 0 0 0.103551 0.164685 0 0.999268 0 +H H32 1 0.93959633 0.76805924 0.95319015 1 0 0.145632 0 0.912288 0 0 0.1701 0 0.961411 0 0 0.172102 0 0.961218 0 0 0.110574 0.168621 0 0.961854 0 +H H33 1 0.06039551 0.23195042 0.04680675 1 0 0.145688 0 0.912114 0 0 0.170147 0 0.961266 0 0 0.172147 0 0.961073 0 0 0.11061 0.168666 0 0.961717 0 +H H34 1 0.45898401 0.97044381 0.09214320 1 0 0.152869 0 0.911632 0 0 0.174311 0 0.962125 0 0 0.177317 0 0.960659 0 0 0.108928 0.172162 0 0.963309 0 +H H35 1 0.54102735 0.02955846 0.90786580 1 0 0.152824 0 0.911588 0 0 0.174229 0 0.962123 0 0 0.177247 0 0.960643 0 0 0.108879 0.172068 0 0.963331 0 +H H36 1 0.64180099 0.99980831 0.17446111 1 0 0.125864 0 0.958077 0 0 0.14429 0 1.019252 0 0 0.145671 0 1.02045 0 0 0.096489 0.14342 0 1.018386 0 +H H37 1 0.35820644 0.00019933 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0 3.954641 0 +C C44 1 0.24944733 0.77762219 0.60840476 1 0 -0.356937 0 3.808553 0 0 -0.344597 0 4.061195 0 0 -0.368489 0 4.081799 0 0 -0.043822 -0.328775 0 4.047322 0 +C C45 1 0.75055830 0.22236817 0.39159310 1 0 -0.356931 0 3.808438 0 0 -0.344578 0 4.061089 0 0 -0.368456 0 4.081674 0 0 -0.043835 -0.328755 0 4.047271 0 +C C46 1 0.39832198 0.81284194 0.64731392 1 0 0.565203 0 3.667358 0 0 0.536374 0 3.946573 0 0 0.564645 0 3.94716 0 0 0.179387 0.517305 0 3.945734 0 +C C47 1 0.60168025 0.18715575 0.35268599 1 0 0.565266 0 3.666979 0 0 0.536347 0 3.946322 0 0 0.564616 0 3.946905 0 0 0.179358 0.517257 0 3.945532 0 +C C48 1 0.46441168 0.88679893 0.60358466 1 0 -0.437486 0 3.631324 0 0 -0.512187 0 3.85683 0 0 -0.520111 0 3.861063 0 0 -0.239708 -0.506457 0 3.853817 0 +C C49 1 0.53558738 0.11319790 0.39640896 1 0 -0.437631 0 3.631203 0 0 -0.512231 0 3.856765 0 0 -0.520154 0 3.860996 0 0 -0.239754 -0.5065 0 3.853787 0 +C C50 1 0.16706314 0.81573520 0.52963654 1 0 0.360187 0 3.817604 0 0 0.344052 0 4.081609 0 0 0.358414 0 4.104127 0 0 0.19852 0.334163 0 4.066832 0 +C C51 1 0.83293867 0.18424314 0.47035728 1 0 0.36024 0 3.818362 0 0 0.344094 0 4.082363 0 0 0.358444 0 4.104878 0 0 0.198517 0.334122 0 4.067652 0 +C C52 1 0.30709856 0.34603877 0.79976240 1 0 -0.439766 0 3.655744 0 0 -0.517014 0 3.887981 0 0 -0.524573 0 3.89167 0 0 -0.244201 -0.511532 0 3.885258 0 +C C53 1 0.69290560 0.65396267 0.20023641 1 0 -0.439847 0 3.65569 0 0 -0.517112 0 3.887941 0 0 -0.524666 0 3.891631 0 0 -0.24429 -0.51165 0 3.88527 0 +C C54 1 0.34015306 0.42129920 0.74323669 1 0 0.57765 0 3.640915 0 0 0.551282 0 3.913082 0 0 0.579983 0 3.912596 0 0 0.184293 0.532026 0 3.912938 0 +C C55 1 0.65983804 0.57869848 0.25675615 1 0 0.577719 0 3.640907 0 0 0.551332 0 3.913108 0 0 0.580027 0 3.912641 0 0 0.18427 0.532019 0 3.912999 0 +C C56 1 0.31842996 0.36241980 0.62067705 1 0 -0.3523 0 3.803433 0 0 -0.338663 0 4.05468 0 0 -0.362715 0 4.075431 0 0 -0.039972 -0.322674 0 4.040583 0 +C C57 1 0.68155503 0.63758240 0.37931761 1 0 -0.352333 0 3.803195 0 0 -0.338709 0 4.0545 0 0 -0.362767 0 4.075266 0 0 -0.039884 -0.322674 0 4.040444 0 +C C58 1 0.35102099 0.42697840 0.56082111 1 0 0.550192 0 3.679605 0 0 0.52488 0 3.950462 0 0 0.552492 0 3.952732 0 0 0.173227 0.506307 0 3.94834 0 +C C59 1 0.64896883 0.57302287 0.43917729 1 0 0.550337 0 3.67982 0 0 0.524989 0 3.950738 0 0 0.552596 0 3.953011 0 0 0.173249 0.506417 0 3.948632 0 +C C60 1 0.32695052 0.36440031 0.43319116 1 0 -0.421518 0 3.645922 0 0 -0.501882 0 3.882244 0 0 -0.508536 0 3.884998 0 0 -0.23775 -0.49708 0 3.880253 0 +C C61 1 0.67304921 0.63560843 0.56681020 1 0 -0.421801 0 3.645887 0 0 -0.502159 0 3.882264 0 0 -0.508806 0 3.885019 0 0 -0.237835 -0.49734 0 3.880277 0 +C C62 1 0.26265824 0.23478633 0.55522035 1 0 0.365459 0 3.822207 0 0 0.346355 0 4.087086 0 0 0.360679 0 4.110517 0 0 0.205163 0.336561 0 4.071479 0 +C C63 1 0.73734346 0.76521324 0.44477717 1 0 0.365454 0 3.822218 0 0 0.346358 0 4.087112 0 0 0.360685 0 4.110542 0 0 0.205098 0.336475 0 4.071591 0 +C C64 1 0.86148749 0.68527084 0.92537936 1 0 -0.427329 0 3.666281 0 0 -0.509647 0 3.902693 0 0 -0.515725 0 3.905072 0 0 -0.235993 -0.505269 0 3.901181 0 +C C65 1 0.13851395 0.31473617 0.07461724 1 0 -0.427335 0 3.666327 0 0 -0.509625 0 3.902862 0 0 -0.515705 0 3.905242 0 0 -0.236 -0.505242 0 3.901375 0 +C C66 1 0.71996197 0.71388535 0.91417954 1 0 0.558676 0 3.667831 0 0 0.53254 0 3.943372 0 0 0.560544 0 3.944475 0 0 0.179104 0.513657 0 3.941916 0 +C C67 1 0.28003636 0.28612159 0.08581855 1 0 0.558693 0 3.667867 0 0 0.532458 0 3.943535 0 0 0.560464 0 3.94464 0 0 0.179196 0.513579 0 3.942129 0 +C C68 1 0.69675928 0.80396375 0.01362284 1 0 -0.363136 0 3.81431 0 0 -0.350697 0 4.066116 0 0 -0.375236 0 4.087196 0 0 -0.045322 -0.33454 0 4.051575 0 +C C69 1 0.30324861 0.19604506 0.98638044 1 0 -0.362958 0 3.814245 0 0 -0.350463 0 4.066053 0 0 -0.375002 0 4.087134 0 0 -0.045222 -0.334248 0 4.051566 0 +C C70 1 0.56408319 0.83530791 0.01007244 1 0 0.558918 0 3.679098 0 0 0.532885 0 3.953034 0 0 0.56112 0 3.953726 0 0 0.177935 0.513919 0 3.951819 0 +C C71 1 0.43592146 0.16469158 0.98993170 1 0 0.558759 0 3.679526 0 0 0.532709 0 3.953481 0 0 0.56094 0 3.954182 0 0 0.177838 0.513712 0 3.952307 0 +C C72 1 0.54636644 0.92874691 0.11694776 1 0 -0.425999 0 3.643509 0 0 -0.503857 0 3.877707 0 0 -0.510936 0 3.880752 0 0 -0.240955 -0.498735 0 3.875583 0 +C C73 1 0.45363998 0.07125619 0.88306340 1 0 -0.426008 0 3.643571 0 0 -0.503769 0 3.87772 0 0 -0.510863 0 3.880751 0 0 -0.24098 -0.498648 0 3.875636 0 +C C74 1 0.80973776 0.86369195 0.12023580 1 0 0.360724 0 3.837975 0 0 0.34531 0 4.096709 0 0 0.359548 0 4.120723 0 0 0.200717 0.335461 0 4.080815 0 +C C75 1 0.19026348 0.13630119 0.87975839 1 0 0.360649 0 3.837868 0 0 0.345227 0 4.096607 0 0 0.359467 0 4.120621 0 0 0.200658 0.335286 0 4.080826 0 +C C76 1 0.25612121 0.64852109 0.10286389 1 0 0.583371 0 3.669236 0 0 0.516336 0 4.036482 0 0 0.543621 0 4.010385 0 0 0.283286 0.496624 0 4.05564 0 +C C77 1 0.74388297 0.35147196 0.89713765 1 0 0.583068 0 3.669673 0 0 0.516213 0 4.03671 0 0 0.543447 0 4.010706 0 0 0.283243 0.496465 0 4.055872 0 +S S78 1 0.32352677 0.76694270 0.25962339 1 0 1.130382 0 5.856778 0 0 1.031372 0 6.396564 0 0 1.074728 0 6.377665 0 0 0.480818 1.001565 0 6.408674 0 +S S79 1 0.67647428 0.23305410 0.74037365 1 0 1.130573 0 5.856906 0 0 1.031512 0 6.396712 0 0 1.074879 0 6.377824 0 0 0.480846 1.001717 0 6.40884 0 +N N80 1 0.09557595 0.84668004 0.46505993 1 0 -0.468488 0 2.90893 0 0 -0.431477 0 3.219918 0 0 -0.445722 0 3.222386 0 0 -0.353441 -0.422297 0 3.218709 0 +N N81 1 0.90441764 0.15331041 0.53492474 1 0 -0.468406 0 2.909576 0 0 -0.431391 0 3.220513 0 0 -0.445634 0 3.222988 0 0 -0.353444 -0.422181 0 3.219373 0 +N N82 1 0.21418638 0.12980447 0.49580527 1 0 -0.460194 0 2.914961 0 0 -0.415719 0 3.222655 0 0 -0.431135 0 3.226046 0 0 -0.352344 -0.405674 0 3.220652 0 +N N83 1 0.78580601 0.87019035 0.50419273 1 0 -0.460209 0 2.91511 0 0 -0.415735 0 3.222827 0 0 -0.431152 0 3.226212 0 0 -0.352344 -0.405581 0 3.22091 0 +N N84 1 0.90351220 0.91313659 0.20895216 1 0 -0.470498 0 2.968633 0 0 -0.425403 0 3.281253 0 0 -0.439982 0 3.283386 0 0 -0.363914 -0.416198 0 3.280258 0 +N N85 1 0.09648616 0.08686198 0.79104719 1 0 -0.470506 0 2.968816 0 0 -0.425407 0 3.281453 0 0 -0.439988 0 3.283584 0 0 -0.363926 -0.416112 0 3.280569 0 +O O86 1 0.24218231 0.67049210 0.72031791 1 0 -0.588308 0 2.107679 0 0 -0.530136 0 2.335181 0 0 -0.552385 0 2.325071 0 0 -0.222408 -0.514838 0 2.341876 0 +O O87 1 0.75781739 0.32950750 0.27967693 1 0 -0.588325 0 2.107677 0 0 -0.53015 0 2.335142 0 0 -0.552402 0 2.325033 0 0 -0.222467 -0.5149 0 2.34188 0 +O O88 1 0.47760936 0.78190970 0.71982778 1 0 -0.612222 0 2.126649 0 0 -0.550964 0 2.361229 0 0 -0.574861 0 2.353114 0 0 -0.224443 -0.534614 0 2.366651 0 +O O89 1 0.52238060 0.21810152 0.28018344 1 0 -0.612307 0 2.126204 0 0 -0.550996 0 2.360826 0 0 -0.574906 0 2.352725 0 0 -0.224449 -0.534686 0 2.366273 0 +O O90 1 0.38754857 0.53670312 0.80674935 1 0 -0.586273 0 2.098637 0 0 -0.528014 0 2.330245 0 0 -0.550469 0 2.319507 0 0 -0.21509 -0.51273 0 2.337445 0 +O O91 1 0.61245641 0.46329741 0.19324930 1 0 -0.58635 0 2.098807 0 0 -0.528051 0 2.330402 0 0 -0.550513 0 2.319678 0 0 -0.214939 -0.512547 0 2.337498 0 +O O92 1 0.40309509 0.54275284 0.61350134 1 0 -0.619866 0 2.168387 0 0 -0.553516 0 2.398276 0 0 -0.57877 0 2.391624 0 0 -0.225131 -0.536154 0 2.402643 0 +O O93 1 0.59690810 0.45725391 0.38651048 1 0 -0.61982 0 2.16859 0 0 -0.553483 0 2.398556 0 0 -0.578716 0 2.391891 0 0 -0.225163 -0.536156 0 2.402943 0 +O O94 1 0.62343300 0.65589829 0.81467535 1 0 -0.58038 0 2.114499 0 0 -0.519693 0 2.345573 0 0 -0.542443 0 2.336306 0 0 -0.212041 -0.504168 0 2.35176 0 +O O95 1 0.37656628 0.34410859 0.18532666 1 0 -0.580498 0 2.114465 0 0 -0.51975 0 2.345583 0 0 -0.542494 0 2.336298 0 0 -0.212297 -0.504419 0 2.351864 0 +O O96 1 0.45661186 0.78435646 0.91720709 1 0 -0.591926 0 2.124983 0 0 -0.532668 0 2.357749 0 0 -0.555334 0 2.347602 0 0 -0.218021 -0.517191 0 2.364598 0 +O O97 1 0.54339148 0.21564204 0.08280008 1 0 -0.591823 0 2.124899 0 0 -0.532601 0 2.357703 0 0 -0.555265 0 2.347563 0 0 -0.218052 -0.517168 0 2.364573 0 +O O98 1 0.30152487 0.69736067 0.32112467 1 0 -0.607081 0 1.940348 0 0 -0.577154 0 2.172429 0 0 -0.595588 0 2.161513 0 0 -0.353152 -0.564024 0 2.179463 0 +O O99 1 0.69847776 0.30263884 0.67887751 1 0 -0.607084 0 1.940337 0 0 -0.577152 0 2.172448 0 0 -0.595588 0 2.161529 0 0 -0.353144 -0.564025 0 2.179481 0 +O O100 1 0.46942508 0.80995805 0.27939019 1 0 -0.627216 0 2.0167 0 0 -0.58704 0 2.262705 0 0 -0.607861 0 2.253457 0 0 -0.338717 -0.572067 0 2.268453 0 +O O101 1 0.53057474 0.19002416 0.72059348 1 0 -0.627252 0 2.016716 0 0 -0.587072 0 2.262735 0 0 -0.607899 0 2.253487 0 0 -0.338815 -0.572221 0 2.268529 0 +O O102 1 0.23697975 0.85770148 0.25917185 1 0 -0.641255 0 2.035582 0 0 -0.59953 0 2.306021 0 0 -0.618131 0 2.288629 0 0 -0.357492 -0.58626 0 2.317564 0 +O O103 1 0.76302310 0.14229894 0.74083074 1 0 -0.641311 0 2.035668 0 0 -0.599583 0 2.306122 0 0 -0.618191 0 2.28873 0 0 -0.357533 -0.586305 0 2.317683 0 +F F104 1 0.26371762 0.69871299 0.03075449 1 0 -0.217771 0 1.170917 0 0 -0.183506 0 1.33403 0 0 -0.192165 0 1.31818 0 0 -0.098495 -0.177267 0 1.345507 0 +F F105 1 0.73629603 0.30129024 0.96925392 1 0 -0.21765 0 1.171118 0 0 -0.183449 0 1.334186 0 0 -0.192092 0 1.318356 0 0 -0.098458 -0.177215 0 1.345659 0 +F F106 1 0.33187968 0.55839265 0.08514010 1 0 -0.243082 0 1.189867 0 0 -0.19015 0 1.344366 0 0 -0.200296 0 1.329571 0 0 -0.096061 -0.182665 0 1.354675 0 +F F107 1 0.66813195 0.44160219 0.91486982 1 0 -0.243007 0 1.190014 0 0 -0.19008 0 1.344436 0 0 -0.200207 0 1.329659 0 0 -0.096047 -0.182618 0 1.354753 0 +F F108 1 0.12072205 0.59260134 0.06858090 1 0 -0.232271 0 1.200763 0 0 -0.196288 0 1.371846 0 0 -0.206234 0 1.355618 0 0 -0.09851 -0.189017 0 1.383333 0 +F F109 1 0.87928552 0.40738822 0.93141114 1 0 -0.232281 0 1.200796 0 0 -0.196367 0 1.371836 0 0 -0.206291 0 1.355624 0 0 -0.098613 -0.189105 0 1.383333 0 diff --git a/qmof_database/relaxed_structures/qmof-49ca3f7.cif b/qmof_database/relaxed_structures/qmof-49ca3f7.cif new file mode 100644 index 0000000000000000000000000000000000000000..7ad97b17d635e729712ec5718db07756cc7c0b5f --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-49ca3f7.cif @@ -0,0 +1,168 @@ +# generated using pymatgen +data_Cd7H32C56(Cl3O10)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.41386636 +_cell_length_b 10.76095384 +_cell_length_c 15.24275605 +_cell_angle_alpha 85.86583202 +_cell_angle_beta 74.35660896 +_cell_angle_gamma 61.93920576 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd7H32C56(Cl3O10)2 +_chemical_formula_sum 'Cd7 H32 C56 Cl6 O20' +_cell_volume 1448.50533518 +_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 0.49999978 0.50000001 0.99999953 1 0 1.19723 0 1.749084 0 0 1.037567 0 2.211756 0 0 1.08998 0 2.156265 0 0 0.701161 0.99937 0 2.251136 0 +Cd Cd1 1 0.79832366 0.66506957 0.98380736 1 0 1.214079 0 1.710906 0 0 1.050306 0 2.172804 0 0 1.102983 0 2.117191 0 0 0.703386 1.011669 0 2.212043 0 +Cd Cd2 1 0.20167697 0.33492931 0.01619240 1 0 1.214091 0 1.710906 0 0 1.050342 0 2.172779 0 0 1.103017 0 2.117166 0 0 0.703393 1.011705 0 2.212025 0 +Cd Cd3 1 0.37088490 0.91455548 0.01244729 1 0 1.137003 0 1.820843 0 0 0.978713 0 2.284183 0 0 1.028806 0 2.233079 0 0 0.658649 0.942724 0 2.31967 0 +Cd Cd4 1 0.62911419 0.08544447 0.98755204 1 0 1.137004 0 1.820833 0 0 0.978731 0 2.284167 0 0 1.028827 0 2.233063 0 0 0.658657 0.942744 0 2.319667 0 +Cd Cd5 1 0.93549430 0.21336832 0.98320925 1 0 1.168314 0 1.731539 0 0 1.008019 0 2.187576 0 0 1.060297 0 2.135472 0 0 0.672307 0.96945 0 2.224662 0 +Cd Cd6 1 0.06450580 0.78663162 0.01679121 1 0 1.168342 0 1.73147 0 0 1.008033 0 2.187521 0 0 1.060308 0 2.135421 0 0 0.672307 0.969459 0 2.224593 0 +H H7 1 0.44970974 0.40324785 0.29876986 1 0 0.103976 0 0.949638 0 0 0.112504 0 1.012891 0 0 0.114946 0 1.012186 0 0 0.105123 0.110884 0 1.013282 0 +H H8 1 0.55028883 0.59675315 0.70123083 1 0 0.103977 0 0.949641 0 0 0.112503 0 1.012899 0 0 0.11495 0 1.012181 0 0 0.105118 0.110884 0 1.01328 0 +H H9 1 0.41447780 0.31387923 0.45484002 1 0 0.119552 0 0.954224 0 0 0.125297 0 1.019108 0 0 0.129475 0 1.016897 0 0 0.1054 0.122369 0 1.020765 0 +H H10 1 0.58552176 0.68612177 0.54516049 1 0 0.119572 0 0.954215 0 0 0.125309 0 1.019111 0 0 0.129487 0 1.016901 0 0 0.105403 0.122381 0 1.020764 0 +H H11 1 0.26872142 0.04388000 0.36276251 1 0 0.114905 0 0.948539 0 0 0.124472 0 1.009837 0 0 0.127565 0 1.009365 0 0 0.105336 0.122162 0 1.010604 0 +H H12 1 0.73128073 0.95611783 0.63723768 1 0 0.114906 0 0.948547 0 0 0.124474 0 1.009845 0 0 0.127568 0 1.009372 0 0 0.105321 0.122165 0 1.010618 0 +H H13 1 0.31358113 0.12721039 0.20595824 1 0 0.103349 0 0.979332 0 0 0.110461 0 1.044872 0 0 0.113303 0 1.04297 0 0 0.097186 0.108291 0 1.046479 0 +H H14 1 0.68642102 0.87278744 0.79404194 1 0 0.103346 0 0.979334 0 0 0.110435 0 1.044897 0 0 0.113277 0 1.042993 0 0 0.097176 0.108265 0 1.046506 0 +H H15 1 0.01415961 0.52861786 0.68302659 1 0 0.104827 0 0.940793 0 0 0.114408 0 1.00047 0 0 0.117282 0 0.999205 0 0 0.10614 0.112408 0 1.001426 0 +H H16 1 0.98584102 0.47138103 0.31697317 1 0 0.104829 0 0.940811 0 0 0.114404 0 1.000481 0 0 0.117277 0 0.999219 0 0 0.106136 0.112402 0 1.001443 0 +H H17 1 0.13721603 0.40281860 0.52853554 1 0 0.109228 0 0.96133 0 0 0.120946 0 1.017201 0 0 0.124156 0 1.016674 0 0 0.103193 0.118602 0 1.017914 0 +H H18 1 0.86278207 0.59718134 0.47146463 1 0 0.109239 0 0.96133 0 0 0.12096 0 1.01719 0 0 0.124168 0 1.016666 0 0 0.103207 0.118618 0 1.017898 0 +H H19 1 0.35680873 0.01076703 0.65112007 1 0 0.120219 0 0.948179 0 0 0.130039 0 1.006337 0 0 0.133084 0 1.006436 0 0 0.107517 0.127869 0 1.006549 0 +H H20 1 0.64319037 0.98923291 0.34887991 1 0 0.120215 0 0.948185 0 0 0.130033 0 1.006343 0 0 0.13308 0 1.006442 0 0 0.107511 0.127864 0 1.006556 0 +H H21 1 0.23592283 0.13824452 0.80486997 1 0 0.100045 0 0.975619 0 0 0.107948 0 1.041224 0 0 0.110669 0 1.039014 0 0 0.088955 0.105937 0 1.042889 0 +H H22 1 0.76407580 0.86175437 0.19513081 1 0 0.099979 0 0.975717 0 0 0.107936 0 1.041262 0 0 0.110658 0 1.039053 0 0 0.088957 0.105926 0 1.042924 0 +H H23 1 0.82623970 0.38038596 0.20521680 1 0 0.103201 0 0.972678 0 0 0.111453 0 1.036985 0 0 0.114002 0 1.035487 0 0 0.093732 0.109586 0 1.038276 0 +H H24 1 0.17375880 0.61961715 0.79478248 1 0 0.103226 0 0.972691 0 0 0.111464 0 1.037011 0 0 0.114013 0 1.035512 0 0 0.093731 0.109597 0 1.038296 0 +H H25 1 0.63826631 0.45419078 0.35833315 1 0 0.111555 0 0.961952 0 0 0.120025 0 1.025944 0 0 0.123231 0 1.025226 0 0 0.103877 0.117831 0 1.026459 0 +H H26 1 0.36173126 0.54581022 0.64166641 1 0 0.111522 0 0.961952 0 0 0.120023 0 1.025915 0 0 0.123229 0 1.025196 0 0 0.103859 0.117828 0 1.026429 0 +H H27 1 0.89601875 0.04968257 0.45523234 1 0 0.112064 0 0.944724 0 0 0.122273 0 1.004692 0 0 0.125752 0 1.003435 0 0 0.105467 0.119941 0 1.005515 0 +H H28 1 0.10397882 0.95031843 0.54476722 1 0 0.112043 0 0.944726 0 0 0.122252 0 1.004698 0 0 0.125732 0 1.003442 0 0 0.105459 0.119919 0 1.005518 0 +H H29 1 0.08587009 0.97902151 0.30338573 1 0 0.094102 0 0.987991 0 0 0.101943 0 1.053688 0 0 0.103902 0 1.053674 0 0 0.10091 0.100696 0 1.053407 0 +H H30 1 0.91412994 0.02098055 0.69661398 1 0 0.094108 0 0.987981 0 0 0.101954 0 1.053672 0 0 0.103914 0 1.053656 0 0 0.100925 0.100707 0 1.053395 0 +H H31 1 0.50842323 0.27798979 0.80229293 1 0 0.1014 0 0.96554 0 0 0.109042 0 1.031918 0 0 0.111497 0 1.030598 0 0 0.09293 0.106849 0 1.033603 0 +H H32 1 0.49157534 0.72201120 0.19770776 1 0 0.10139 0 0.965571 0 0 0.109031 0 1.03195 0 0 0.111486 0 1.030629 0 0 0.092908 0.106839 0 1.033633 0 +H H33 1 0.46997286 0.28359044 0.64718635 1 0 0.115386 0 0.950718 0 0 0.124261 0 1.012548 0 0 0.127007 0 1.012965 0 0 0.106202 0.122043 0 1.013095 0 +H H34 1 0.53002578 0.71640844 0.35281443 1 0 0.115366 0 0.95079 0 0 0.124253 0 1.012603 0 0 0.126999 0 1.01302 0 0 0.106182 0.12201 0 1.013168 0 +H H35 1 0.89197084 0.29184394 0.52934064 1 0 0.111342 0 0.951325 0 0 0.122153 0 1.008291 0 0 0.125487 0 1.007908 0 0 0.103657 0.119617 0 1.008867 0 +H H36 1 0.10802826 0.70815601 0.47065934 1 0 0.111305 0 0.951365 0 0 0.122122 0 1.008324 0 0 0.125455 0 1.007942 0 0 0.103643 0.119592 0 1.008901 0 +H H37 1 0.93246505 0.27818339 0.68418638 1 0 0.099032 0 0.977938 0 0 0.107054 0 1.042478 0 0 0.108808 0 1.043113 0 0 0.102427 0.105554 0 1.042811 0 +H H38 1 0.06753405 0.72181655 0.31581360 1 0 0.099075 0 0.977922 0 0 0.107097 0 1.042459 0 0 0.108851 0 1.043093 0 0 0.102468 0.1056 0 1.042796 0 +C C39 1 0.40734912 0.32189638 0.15015479 1 0 0.684629 0 3.859038 0 0 0.629072 0 4.151843 0 0 0.666186 0 4.142892 0 0 0.211236 0.60344 0 4.157351 0 +C C40 1 0.59265197 0.67810356 0.84984548 1 0 0.684636 0 3.85896 0 0 0.629097 0 4.151738 0 0 0.66621 0 4.142788 0 0 0.211236 0.603461 0 4.15725 0 +C C41 1 0.38094043 0.27281001 0.24337583 1 0 -0.096284 0 3.770791 0 0 -0.07425 0 4.005631 0 0 -0.086212 0 4.029996 0 0 -0.029892 -0.066371 0 3.989318 0 +C C42 1 0.61906119 0.72718888 0.75662375 1 0 -0.096272 0 3.770824 0 0 -0.074236 0 4.005639 0 0 -0.086197 0 4.030007 0 0 -0.029869 -0.066343 0 3.989314 0 +C C43 1 0.40883469 0.32559982 0.31380158 1 0 -0.028577 0 3.728387 0 0 -0.052486 0 3.973708 0 0 -0.049119 0 3.994213 0 0 -0.076762 -0.054807 0 3.960373 0 +C C44 1 0.59116587 0.67440118 0.68619874 1 0 -0.028544 0 3.728419 0 0 -0.052447 0 3.973732 0 0 -0.04908 0 3.994242 0 0 -0.076744 -0.054773 0 3.960386 0 +C C45 1 0.38791140 0.27691755 0.40084489 1 0 -0.202118 0 3.755203 0 0 -0.220033 0 4.010449 0 0 -0.227488 0 4.029569 0 0 -0.103477 -0.215081 0 3.997806 0 +C C46 1 0.61208870 0.72308240 0.59915557 1 0 -0.202204 0 3.755202 0 0 -0.220126 0 4.010471 0 0 -0.227583 0 4.029592 0 0 -0.103524 -0.215176 0 3.997823 0 +C C47 1 0.33477391 0.17719636 0.41744301 1 0 0.279358 0 3.796374 0 0 0.266696 0 4.061483 0 0 0.279262 0 4.076105 0 0 0.087866 0.258339 0 4.051056 0 +C C48 1 0.66522717 0.82280358 0.58255660 1 0 0.279355 0 3.796459 0 0 0.266703 0 4.061564 0 0 0.279275 0 4.07618 0 0 0.087875 0.258353 0 4.051132 0 +C C49 1 0.30708790 0.12332561 0.34803067 1 0 -0.184267 0 3.745428 0 0 -0.204941 0 3.99992 0 0 -0.21206 0 4.019925 0 0 -0.100879 -0.200373 0 3.98684 0 +C C50 1 0.69291319 0.87667434 0.65197026 1 0 -0.184242 0 3.745437 0 0 -0.20492 0 3.999918 0 0 -0.21204 0 4.019922 0 0 -0.100835 -0.200357 0 3.986853 0 +C C51 1 0.33181526 0.17035265 0.26095726 1 0 -0.022683 0 3.721718 0 0 -0.047261 0 3.96893 0 0 -0.044392 0 3.989201 0 0 -0.081443 -0.049003 0 3.955386 0 +C C52 1 0.66818636 0.82964624 0.73904297 1 0 -0.022689 0 3.721742 0 0 -0.047246 0 3.968963 0 0 -0.044377 0 3.989231 0 0 -0.08145 -0.049 0 3.955429 0 +C C53 1 0.03617698 0.41522985 0.84546604 1 0 0.687735 0 3.856585 0 0 0.630931 0 4.150447 0 0 0.668305 0 4.141777 0 0 0.213623 0.605211 0 4.155799 0 +C C54 1 0.96382059 0.58477115 0.15453483 1 0 0.68779 0 3.856606 0 0 0.63098 0 4.150477 0 0 0.668354 0 4.141808 0 0 0.213662 0.605249 0 4.155842 0 +C C55 1 0.11813466 0.34171021 0.75363998 1 0 -0.105329 0 3.770052 0 0 -0.084851 0 4.009481 0 0 -0.097109 0 4.033273 0 0 -0.032539 -0.076663 0 3.993338 0 +C C56 1 0.88186397 0.65828867 0.24636014 1 0 -0.105376 0 3.770024 0 0 -0.084895 0 4.009479 0 0 -0.097153 0 4.03327 0 0 -0.032562 -0.076709 0 3.993342 0 +C C57 1 0.09144657 0.41570011 0.67526288 1 0 -0.032536 0 3.742626 0 0 -0.055868 0 3.991844 0 0 -0.051685 0 4.010579 0 0 -0.078283 -0.058486 0 3.97959 0 +C C58 1 0.90855200 0.58430089 0.32473715 1 0 -0.032531 0 3.742669 0 0 -0.055847 0 3.991879 0 0 -0.051665 0 4.010615 0 0 -0.078265 -0.058466 0 3.979625 0 +C C59 1 0.15950722 0.34552597 0.58908487 1 0 -0.219743 0 3.780765 0 0 -0.236413 0 4.031351 0 0 -0.244743 0 4.051434 0 0 -0.109757 -0.230951 0 4.017996 0 +C C60 1 0.84049341 0.65447292 0.41091555 1 0 -0.219718 0 3.780728 0 0 -0.236387 0 4.031299 0 0 -0.244718 0 4.051382 0 0 -0.109753 -0.230928 0 4.017939 0 +C C61 1 0.25472864 0.19925266 0.58149560 1 0 0.291503 0 3.78633 0 0 0.278768 0 4.05074 0 0 0.292575 0 4.064484 0 0 0.092476 0.2694 0 4.041302 0 +C C62 1 0.74527146 0.80074728 0.41850420 1 0 0.291427 0 3.786318 0 0 0.278695 0 4.050731 0 0 0.292503 0 4.064473 0 0 0.09244 0.26933 0 4.041291 0 +C C63 1 0.28344375 0.12439978 0.65895894 1 0 -0.178854 0 3.720915 0 0 -0.199454 0 3.975267 0 0 -0.206499 0 3.993833 0 0 -0.098547 -0.194788 0 3.963374 0 +C C64 1 0.71655535 0.87560016 0.34104236 1 0 -0.178845 0 3.720897 0 0 -0.199436 0 3.975268 0 0 -0.206482 0 3.993832 0 0 -0.098532 -0.194766 0 3.963368 0 +C C65 1 0.21556674 0.19587674 0.74430452 1 0 -0.015959 0 3.720167 0 0 -0.04061 0 3.968381 0 0 -0.036244 0 3.986383 0 0 -0.079186 -0.043288 0 3.955973 0 +C C66 1 0.78443135 0.80412320 0.25569630 1 0 -0.015853 0 3.720108 0 0 -0.040564 0 3.968339 0 0 -0.036197 0 3.986339 0 0 -0.07916 -0.043239 0 3.955922 0 +C C67 1 0.08451063 0.13052168 0.15490423 1 0 0.678829 0 3.846528 0 0 0.622764 0 4.139606 0 0 0.660033 0 4.130711 0 0 0.214812 0.597073 0 4.145411 0 +C C68 1 0.91548740 0.86948037 0.84509716 1 0 0.678801 0 3.84669 0 0 0.622721 0 4.139804 0 0 0.659987 0 4.130908 0 0 0.214791 0.597031 0 4.145611 0 +C C69 1 0.96915783 0.17544712 0.24477645 1 0 -0.093454 0 3.751121 0 0 -0.071728 0 3.987247 0 0 -0.083723 0 4.011831 0 0 -0.027224 -0.063844 0 3.970409 0 +C C70 1 0.03084220 0.82455494 0.75522326 1 0 -0.093385 0 3.751108 0 0 -0.071637 0 3.987216 0 0 -0.08363 0 4.0118 0 0 -0.027134 -0.063754 0 3.970383 0 +C C71 1 0.84183149 0.30887920 0.26017951 1 0 -0.020266 0 3.711008 0 0 -0.045205 0 3.957937 0 0 -0.04211 0 3.978069 0 0 -0.076641 -0.04702 0 3.944153 0 +C C72 1 0.15816754 0.69112286 0.73982104 1 0 -0.020336 0 3.711013 0 0 -0.04527 0 3.95796 0 0 -0.042174 0 3.978091 0 0 -0.076677 -0.047086 0 3.944171 0 +C C73 1 0.73679511 0.35021982 0.34531058 1 0 -0.180035 0 3.732691 0 0 -0.1996 0 3.985553 0 0 -0.206984 0 4.005876 0 0 -0.098251 -0.194553 0 3.971693 0 +C C74 1 0.26320345 0.64978118 0.65468945 1 0 -0.17999 0 3.732645 0 0 -0.199573 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4.011464 0 0 -0.101494 -0.207381 0 3.980354 0 +C C88 1 0.42997759 0.71557209 0.34389724 1 0 -0.194614 0 3.73769 0 0 -0.211997 0 3.992855 0 0 -0.218846 0 4.011482 0 0 -0.101476 -0.207342 0 3.980374 0 +C C89 1 0.67849324 0.28790695 0.57938515 1 0 0.286772 0 3.792095 0 0 0.272448 0 4.058351 0 0 0.285884 0 4.07246 0 0 0.089658 0.263325 0 4.048591 0 +C C90 1 0.32150739 0.71209194 0.42061461 1 0 0.286787 0 3.792058 0 0 0.272469 0 4.058309 0 0 0.285906 0 4.072416 0 0 0.089671 0.263355 0 4.048537 0 +C C91 1 0.80896908 0.28714892 0.58900351 1 0 -0.212702 0 3.767515 0 0 -0.229526 0 4.019474 0 0 -0.238164 0 4.040268 0 0 -0.107558 -0.2237 0 4.005709 0 +C C92 1 0.19102856 0.71284997 0.41099746 1 0 -0.212686 0 3.767466 0 0 -0.22952 0 4.019432 0 0 -0.238157 0 4.040225 0 0 -0.107565 -0.223698 0 4.005678 0 +C C93 1 0.83098130 0.28043983 0.67569634 1 0 -0.027952 0 3.72171 0 0 -0.051147 0 3.968317 0 0 -0.046691 0 3.986827 0 0 -0.076998 -0.054157 0 3.956496 0 +C C94 1 0.16901879 0.71956012 0.32430346 1 0 -0.028007 0 3.721708 0 0 -0.051209 0 3.968315 0 0 -0.046752 0 3.986823 0 0 -0.077035 -0.054224 0 3.956511 0 +Cl Cl95 1 0.72808335 0.47162618 0.06151459 1 0 -0.546955 0 1.101869 0 0 -0.479005 0 1.4232 0 0 -0.500027 0 1.392825 0 0 -0.235457 -0.462853 0 1.445236 0 +Cl Cl96 1 0.27191575 0.52837377 0.93848408 1 0 -0.546943 0 1.101834 0 0 -0.479002 0 1.423178 0 0 -0.500024 0 1.392802 0 0 -0.235461 -0.462851 0 1.445204 0 +Cl Cl97 1 0.41322446 0.10930285 0.91297402 1 0 -0.526596 0 1.160107 0 0 -0.453646 0 1.479813 0 0 -0.477281 0 1.453705 0 0 -0.219249 -0.436498 0 1.498266 0 +Cl Cl98 1 0.58677617 0.89069604 0.08702574 1 0 -0.526598 0 1.160071 0 0 -0.453646 0 1.47978 0 0 -0.477285 0 1.453678 0 0 -0.219253 -0.4365 0 1.498231 0 +Cl Cl99 1 0.82029517 0.06116445 0.07979134 1 0 -0.55147 0 1.036111 0 0 -0.478214 0 1.331646 0 0 -0.50108 0 1.306691 0 0 -0.249718 -0.460735 0 1.349096 0 +Cl Cl100 1 0.17970546 0.93883444 0.92020580 1 0 -0.551469 0 1.036094 0 0 -0.478202 0 1.331609 0 0 -0.501066 0 1.306654 0 0 -0.249705 -0.460706 0 1.349019 0 +O O101 1 0.43172433 0.42711179 0.13851271 1 0 -0.6068 0 2.060225 0 0 -0.537625 0 2.311656 0 0 -0.56889 0 2.304264 0 0 -0.306719 -0.515941 0 2.316679 0 +O O102 1 0.56827377 0.57288815 0.86148746 1 0 -0.606804 0 2.060241 0 0 -0.537641 0 2.311654 0 0 -0.568906 0 2.304262 0 0 -0.306704 -0.515956 0 2.316678 0 +O O103 1 0.40654684 0.25280907 0.08388133 1 0 -0.748246 0 2.167864 0 0 -0.665739 0 2.448092 0 0 -0.697171 0 2.43394 0 0 -0.362392 -0.64318 0 2.457083 0 +O O104 1 0.59345379 0.74718982 0.91611843 1 0 -0.74824 0 2.167846 0 0 -0.665731 0 2.448057 0 0 -0.697165 0 2.433914 0 0 -0.362405 -0.643177 0 2.457054 0 +O O105 1 0.93928942 0.54415231 0.85046982 1 0 -0.60129 0 2.03927 0 0 -0.530292 0 2.291571 0 0 -0.560969 0 2.282728 0 0 -0.307725 -0.508646 0 2.297166 0 +O O106 1 0.06071121 0.45584658 0.14952993 1 0 -0.601294 0 2.039227 0 0 -0.530315 0 2.291559 0 0 -0.560992 0 2.282717 0 0 -0.307739 -0.508666 0 2.29716 0 +O O107 1 0.31748979 0.11825598 0.50060027 1 0 -0.283336 0 2.35576 0 0 -0.217026 0 2.58133 0 0 -0.234754 0 2.581059 0 0 -0.146177 -0.204291 0 2.580954 0 +O O108 1 0.68251183 0.88174291 0.49940062 1 0 -0.283316 0 2.355849 0 0 -0.217012 0 2.581428 0 0 -0.234743 0 2.581154 0 0 -0.146199 -0.204279 0 2.581052 0 +O O109 1 0.06441606 0.34459782 0.91665085 1 0 -0.746126 0 2.172604 0 0 -0.663352 0 2.456196 0 0 -0.694756 0 2.440492 0 0 -0.361878 -0.640566 0 2.466147 0 +O O110 1 0.93558403 0.65540212 0.08334960 1 0 -0.746167 0 2.172645 0 0 -0.663387 0 2.456238 0 0 -0.69479 0 2.440534 0 0 -0.361905 -0.640592 0 2.466179 0 +O O111 1 0.64430446 0.30053352 0.49668113 1 0 -0.295573 0 2.342446 0 0 -0.227396 0 2.569384 0 0 -0.245125 0 2.568672 0 0 -0.150033 -0.214884 0 2.569356 0 +O O112 1 0.35569517 0.69946537 0.50331881 1 0 -0.295611 0 2.342442 0 0 -0.227433 0 2.569389 0 0 -0.245163 0 2.568676 0 0 -0.150044 -0.214915 0 2.56935 0 +O O113 1 0.20585999 0.01606901 0.14897495 1 0 -0.611451 0 2.071104 0 0 -0.538335 0 2.321604 0 0 -0.568972 0 2.313355 0 0 -0.306687 -0.517097 0 2.326847 0 +O O114 1 0.79414063 0.98392988 0.85102547 1 0 -0.611488 0 2.071268 0 0 -0.538341 0 2.321721 0 0 -0.568996 0 2.313519 0 0 -0.306705 -0.517104 0 2.326967 0 +O O115 1 0.64423477 0.27943670 0.91670198 1 0 -0.738398 0 2.163479 0 0 -0.65974 0 2.449943 0 0 -0.690131 0 2.433002 0 0 -0.359718 -0.637998 0 2.460923 0 +O O116 1 0.35576532 0.72056325 0.08329913 1 0 -0.738469 0 2.163423 0 0 -0.659734 0 2.449888 0 0 -0.690116 0 2.432943 0 0 -0.359732 -0.637991 0 2.460867 0 +O O117 1 0.06056522 0.20910028 0.08665429 1 0 -0.727862 0 2.17346 0 0 -0.646853 0 2.45476 0 0 -0.678455 0 2.440501 0 0 -0.354001 -0.624088 0 2.463946 0 +O O118 1 0.93943587 0.79089966 0.91334467 1 0 -0.727833 0 2.173487 0 0 -0.64683 0 2.454801 0 0 -0.678429 0 2.440544 0 0 -0.353994 -0.62406 0 2.463981 0 +O O119 1 0.88316358 0.23624485 0.84853681 1 0 -0.609345 0 2.041838 0 0 -0.537995 0 2.294803 0 0 -0.569635 0 2.286864 0 0 -0.307636 -0.516529 0 2.300419 0 +O O120 1 0.11683652 0.76375509 0.15146365 1 0 -0.6094 0 2.041784 0 0 -0.537996 0 2.294783 0 0 -0.569639 0 2.286849 0 0 -0.307604 -0.516524 0 2.300393 0 diff --git a/qmof_database/relaxed_structures/qmof-4df225e.cif b/qmof_database/relaxed_structures/qmof-4df225e.cif new file mode 100644 index 0000000000000000000000000000000000000000..b2dec143dd90699b969cf2b9e29ea6db4ac850a1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4df225e.cif @@ -0,0 +1,89 @@ +# generated using pymatgen +data_UH8(CO)6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.52293069 +_cell_length_b 8.46871795 +_cell_length_c 10.46599122 +_cell_angle_alpha 95.79906887 +_cell_angle_beta 81.35616491 +_cell_angle_gamma 79.86031773 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural UH8(CO)6 +_chemical_formula_sum 'U2 H16 C12 O12' +_cell_volume 472.29202255 +_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 +U U0 1 0.49146773 0.97966884 0.74418165 1 0 2.499913 0 4.196762 0 0 2.561743 0 4.87304 0 0 2.677241 0 4.826391 0 0 2.22739 2.480211 0 4.907121 0 +U U1 1 0.50854176 0.02034405 0.25580385 1 0 2.50007 0 4.197303 0 0 2.561904 0 4.873657 0 0 2.677425 0 4.826963 0 0 2.22754 2.480341 0 4.907784 0 +H H2 1 0.15797251 0.66438915 0.34302135 1 0 0.115334 0 0.922115 0 0 0.132826 0 0.974281 0 0 0.134618 0 0.973739 0 0 0.112026 0.131426 0 0.974949 0 +H H3 1 0.84201008 0.33563065 0.65697384 1 0 0.115341 0 0.922121 0 0 0.132834 0 0.974314 0 0 0.134631 0 0.973777 0 0 0.112047 0.131435 0 0.974993 0 +H H4 1 0.91170407 0.76818850 0.46103970 1 0 0.123519 0 0.928492 0 0 0.136938 0 0.990573 0 0 0.139218 0 0.989593 0 0 0.121067 0.135331 0 0.991416 0 +H H5 1 0.08827373 0.23181571 0.53895570 1 0 0.123423 0 0.928477 0 0 0.13685 0 0.990607 0 0 0.139137 0 0.989613 0 0 0.121028 0.135238 0 0.991446 0 +H H6 1 0.28441169 0.46509442 0.49321969 1 0 0.065316 0 0.939188 0 0 0.085091 0 0.997177 0 0 0.085419 0 0.998393 0 0 0.091384 0.084819 0 0.996289 0 +H H7 1 0.71563580 0.53492321 0.50675229 1 0 0.065473 0 0.939338 0 0 0.08518 0 0.99738 0 0 0.085506 0 0.998598 0 0 0.091437 0.084906 0 0.996495 0 +H H8 1 0.06531321 0.58317298 0.62449356 1 0 0.078093 0 0.9368 0 0 0.09831 0 0.992275 0 0 0.099585 0 0.991627 0 0 0.094314 0.097202 0 0.993123 0 +H H9 1 0.93474363 0.41682953 0.37551166 1 0 0.078125 0 0.936866 0 0 0.098365 0 0.992326 0 0 0.099637 0 0.991683 0 0 0.094396 0.097254 0 0.993151 0 +H H10 1 0.99260051 0.32425543 0.94576082 1 0 0.128243 0 0.925378 0 0 0.146127 0 0.978286 0 0 0.148143 0 0.977511 0 0 0.118527 0.144747 0 0.978906 0 +H H11 1 0.00738157 0.67574429 0.05426569 1 0 0.128333 0 0.925233 0 0 0.146237 0 0.978076 0 0 0.148249 0 0.977288 0 0 0.118565 0.144863 0 0.978696 0 +H H12 1 0.82689734 0.37317056 0.10840658 1 0 0.115512 0 0.912541 0 0 0.133034 0 0.963861 0 0 0.134955 0 0.963255 0 0 0.112771 0.131533 0 0.964557 0 +H H13 1 0.17308001 0.62681040 0.89161144 1 0 0.115665 0 0.912337 0 0 0.133133 0 0.963683 0 0 0.13504 0 0.963075 0 0 0.112825 0.131655 0 0.964397 0 +H H14 1 0.71295666 0.59236758 0.96776202 1 0 0.068141 0 0.952123 0 0 0.086064 0 1.01364 0 0 0.086435 0 1.014593 0 0 0.096693 0.085853 0 1.012922 0 +H H15 1 0.28702631 0.40763842 0.03225396 1 0 0.068034 0 0.952165 0 0 0.085851 0 1.013819 0 0 0.086205 0 1.014781 0 0 0.096676 0.085656 0 1.013078 0 +H H16 1 0.62580197 0.45112295 0.85681446 1 0 0.07176 0 0.932486 0 0 0.091851 0 0.988178 0 0 0.092728 0 0.988411 0 0 0.097582 0.091162 0 0.988184 0 +H H17 1 0.37416539 0.54886263 0.14322868 1 0 0.071727 0 0.932162 0 0 0.091766 0 0.987938 0 0 0.092642 0 0.988164 0 0 0.097532 0.091068 0 0.987926 0 +C C18 1 0.25622280 0.81326887 0.49364292 1 0 0.789061 0 3.721182 0 0 0.760127 0 4.013458 0 0 0.801553 0 3.998078 0 0 0.270236 0.731386 0 4.023181 0 +C C19 1 0.74379047 0.18672660 0.50634951 1 0 0.788664 0 3.721051 0 0 0.759753 0 4.013413 0 0 0.801151 0 3.998099 0 0 0.270054 0.730961 0 4.023179 0 +C C20 1 0.10188283 0.69541388 0.44929803 1 0 -0.275964 0 3.668044 0 0 -0.311505 0 3.904053 0 0 -0.318593 0 3.912201 0 0 -0.148681 -0.30658 0 3.898332 0 +C C21 1 0.89810684 0.30460875 0.55070222 1 0 -0.275771 0 3.667687 0 0 -0.311396 0 3.903853 0 0 -0.318483 0 3.912023 0 0 -0.1486 -0.306425 0 3.898143 0 +C C22 1 0.10005065 0.54593233 0.51865694 1 0 -0.079974 0 3.680342 0 0 -0.12151 0 3.938474 0 0 -0.121756 0 3.952827 0 0 -0.162141 -0.121016 0 3.928309 0 +C C23 1 0.89994846 0.45408566 0.48133167 1 0 -0.08 0 3.680564 0 0 -0.121551 0 3.938802 0 0 -0.121788 0 3.953148 0 0 -0.162295 -0.121068 0 3.928608 0 +C C24 1 0.71677185 0.18839068 0.98923795 1 0 0.792622 0 3.726324 0 0 0.767039 0 4.01234 0 0 0.80821 0 3.997113 0 0 0.273164 0.738527 0 4.02194 0 +C C25 1 0.28321597 0.81159794 0.01075800 1 0 0.792599 0 3.726469 0 0 0.766978 0 4.012529 0 0 0.80814 0 3.9973 0 0 0.27308 0.738529 0 4.022044 0 +C C26 1 0.80563200 0.34606679 0.00621086 1 0 -0.280669 0 3.650359 0 0 -0.321585 0 3.892352 0 0 -0.328594 0 3.900482 0 0 -0.149672 -0.316653 0 3.886472 0 +C C27 1 0.19435320 0.65393222 0.99380763 1 0 -0.281103 0 3.65011 0 0 -0.321869 0 3.891893 0 0 -0.328833 0 3.899954 0 0 -0.149756 -0.317025 0 3.886091 0 +C C28 1 0.63225115 0.48279479 0.96065800 1 0 -0.083152 0 3.677969 0 0 -0.124857 0 3.93904 0 0 -0.1253 0 3.953913 0 0 -0.158205 -0.124296 0 3.928442 0 +C C29 1 0.36776483 0.51720077 0.03936292 1 0 -0.082772 0 3.677375 0 0 -0.124414 0 3.938425 0 0 -0.124843 0 3.953262 0 0 -0.158156 -0.123836 0 3.927827 0 +O O30 1 0.22854748 0.14051704 0.74369654 1 0 -0.705862 0 1.53571 0 0 -0.716493 0 1.818227 0 0 -0.739901 0 1.804048 0 0 -0.755333 -0.701773 0 1.828728 0 +O O31 1 0.77144703 0.85947847 0.25625473 1 0 -0.705924 0 1.535708 0 0 -0.716612 0 1.818284 0 0 -0.740033 0 1.804105 0 0 -0.755462 -0.701896 0 1.828802 0 +O O32 1 0.75048450 0.81841128 0.74974154 1 0 -0.699756 0 1.512001 0 0 -0.710425 0 1.790925 0 0 -0.733548 0 1.776683 0 0 -0.753235 -0.695961 0 1.801569 0 +O O33 1 0.24952569 0.18158011 0.25024539 1 0 -0.699784 0 1.512463 0 0 -0.710461 0 1.791413 0 0 -0.733591 0 1.777163 0 0 -0.753437 -0.696009 0 1.802088 0 +O O34 1 0.28776290 0.92672489 0.42366883 1 0 -0.711334 0 2.077588 0 0 -0.708401 0 2.377069 0 0 -0.746593 0 2.366923 0 0 -0.387785 -0.680714 0 2.382988 0 +O O35 1 0.71228317 0.07326087 0.57630940 1 0 -0.711238 0 2.078086 0 0 -0.708281 0 2.377533 0 0 -0.746451 0 2.367399 0 0 -0.387676 -0.680567 0 2.383458 0 +O O36 1 0.34588759 0.80326618 0.59817941 1 0 -0.659969 0 2.011563 0 0 -0.650563 0 2.282833 0 0 -0.686231 0 2.272247 0 0 -0.353105 -0.624654 0 2.289093 0 +O O37 1 0.65410232 0.19674444 0.40180716 1 0 -0.659887 0 2.01119 0 0 -0.650469 0 2.282452 0 0 -0.686134 0 2.271887 0 0 -0.353058 -0.624548 0 2.288726 0 +O O38 1 0.63277054 0.15334729 0.88571559 1 0 -0.671729 0 2.072304 0 0 -0.663539 0 2.353675 0 0 -0.700503 0 2.343596 0 0 -0.368337 -0.63685 0 2.359675 0 +O O39 1 0.36713409 0.84667196 0.11431278 1 0 -0.671888 0 2.072236 0 0 -0.663699 0 2.353525 0 0 -0.700671 0 2.343441 0 0 -0.368403 -0.637028 0 2.359493 0 +O O40 1 0.72750828 0.09526565 0.07768744 1 0 -0.679226 0 2.056086 0 0 -0.67029 0 2.333498 0 0 -0.707117 0 2.322432 0 0 -0.378527 -0.643703 0 2.340145 0 +O O41 1 0.27258565 0.90469383 0.92230727 1 0 -0.678966 0 2.05618 0 0 -0.670079 0 2.333688 0 0 -0.706904 0 2.322632 0 0 -0.378469 -0.6435 0 2.340293 0 diff --git a/qmof_database/relaxed_structures/qmof-5a93d85.cif b/qmof_database/relaxed_structures/qmof-5a93d85.cif new file mode 100644 index 0000000000000000000000000000000000000000..3caecb5690243e006d0d516a9d99d80f880e713d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-5a93d85.cif @@ -0,0 +1,119 @@ +# generated using pymatgen +data_AgH14C14N5O2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.89490774 +_cell_length_b 7.33697293 +_cell_length_c 20.39686969 +_cell_angle_alpha 90.00004087 +_cell_angle_beta 93.71002723 +_cell_angle_gamma 90.00015926 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AgH14C14N5O2 +_chemical_formula_sum 'Ag2 H28 C28 N10 O4' +_cell_volume 730.99405807 +_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 0.75000436 0.19250541 0.25000012 1 0 0.472413 0 1.458428 0 0 0.320043 0 1.895259 0 0 0.350169 0 1.856043 0 0 0.445504 0.300014 0 1.921981 0 +Ag Ag1 1 0.24999971 0.80749479 0.74999850 1 0 0.472362 0 1.45849 0 0 0.319978 0 1.895339 0 0 0.350103 0 1.856122 0 0 0.445498 0.299953 0 1.92206 0 +H H2 1 0.27965578 0.36050741 0.15875837 1 0 0.087678 0 0.936278 0 0 0.095372 0 0.99978 0 0 0.098469 0 0.996639 0 0 0.114416 0.092971 0 1.002321 0 +H H3 1 0.22034980 0.36050754 0.34124224 1 0 0.087683 0 0.936231 0 0 0.095363 0 0.999745 0 0 0.098457 0 0.996607 0 0 0.114416 0.092962 0 1.002285 0 +H H4 1 0.72034011 0.63949006 0.84124208 1 0 0.087693 0 0.936219 0 0 0.095372 0 0.999739 0 0 0.098469 0 0.996596 0 0 0.114415 0.092973 0 1.00228 0 +H H5 1 0.77965632 0.63948857 0.65875689 1 0 0.087698 0 0.936195 0 0 0.095363 0 0.999744 0 0 0.09846 0 0.996601 0 0 0.114408 0.092961 0 1.002285 0 +H H6 1 0.88242066 0.25845218 0.08382140 1 0 0.110966 0 0.94978 0 0 0.119633 0 1.01168 0 0 0.123394 0 1.009351 0 0 0.110556 0.11689 0 1.013595 0 +H H7 1 0.61758834 0.25844955 0.41617836 1 0 0.110932 0 0.949772 0 0 0.119588 0 1.011701 0 0 0.123353 0 1.00937 0 0 0.110536 0.116844 0 1.013615 0 +H H8 1 0.11757932 0.74155211 0.91617813 1 0 0.110939 0 0.949788 0 0 0.119594 0 1.011703 0 0 0.123359 0 1.009371 0 0 0.110544 0.116853 0 1.013618 0 +H H9 1 0.38241369 0.74155065 0.58382169 1 0 0.110947 0 0.949757 0 0 0.119597 0 1.011669 0 0 0.123363 0 1.009339 0 0 0.110539 0.116854 0 1.013583 0 +H H10 1 0.11541771 0.70421028 0.13162729 1 0 0.109828 0 0.948595 0 0 0.122671 0 1.004372 0 0 0.125617 0 1.004032 0 0 0.110491 0.120493 0 1.004852 0 +H H11 1 0.38457500 0.70420805 0.36837272 1 0 0.109826 0 0.948594 0 0 0.122645 0 1.004401 0 0 0.125591 0 1.004061 0 0 0.11051 0.120475 0 1.004874 0 +H H12 1 0.88458022 0.29579264 0.86837172 1 0 0.109832 0 0.948553 0 0 0.12265 0 1.004358 0 0 0.125596 0 1.004017 0 0 0.110513 0.120479 0 1.004835 0 +H H13 1 0.61541680 0.29579078 0.63162815 1 0 0.109824 0 0.948588 0 0 0.12265 0 1.004381 0 0 0.125596 0 1.004039 0 0 0.110496 0.120476 0 1.004858 0 +H H14 1 0.49784703 0.82783935 0.20365772 1 0 0.06893 0 1.000795 0 0 0.063533 0 1.089942 0 0 0.066951 0 1.086028 0 0 0.107438 0.060891 0 1.092862 0 +H H15 1 0.00214825 0.82783899 0.29634236 1 0 0.068984 0 1.000704 0 0 0.063556 0 1.089896 0 0 0.066974 0 1.085982 0 0 0.107451 0.060914 0 1.092817 0 +H H16 1 0.50215295 0.17216084 0.79634181 1 0 0.068967 0 1.000771 0 0 0.06354 0 1.08995 0 0 0.066957 0 1.086037 0 0 0.107449 0.060899 0 1.092867 0 +H H17 1 0.99784559 0.17216257 0.70365757 1 0 0.06901 0 1.000766 0 0 0.063579 0 1.089942 0 0 0.066998 0 1.086029 0 0 0.107455 0.06094 0 1.092857 0 +H H18 1 0.53842608 0.67774459 0.00802553 1 0 0.127644 0 0.966553 0 0 0.141762 0 1.033666 0 0 0.14506 0 1.031303 0 0 0.094946 0.139351 0 1.035387 0 +H H19 1 0.96157242 0.67774412 0.49197565 1 0 0.127684 0 0.96654 0 0 0.141785 0 1.033672 0 0 0.145084 0 1.031308 0 0 0.094957 0.139375 0 1.03539 0 +H H20 1 0.46157799 0.32225697 0.99197505 1 0 0.127704 0 0.966546 0 0 0.141826 0 1.033648 0 0 0.145124 0 1.031284 0 0 0.094969 0.139415 0 1.035369 0 +H H21 1 0.03842756 0.32225471 0.50802486 1 0 0.127671 0 0.966559 0 0 0.141797 0 1.033668 0 0 0.145097 0 1.031303 0 0 0.094962 0.139386 0 1.035388 0 +H H22 1 0.68338045 0.63741892 0.09037403 1 0 0.135234 0 0.962818 0 0 0.152118 0 1.028781 0 0 0.154825 0 1.02704 0 0 0.095886 0.149994 0 1.030139 0 +H H23 1 0.81662198 0.63741528 0.40962671 1 0 0.135187 0 0.962891 0 0 0.15209 0 1.028835 0 0 0.154794 0 1.027097 0 0 0.095875 0.149963 0 1.030195 0 +H H24 1 0.31662567 0.36258401 0.90962609 1 0 0.135198 0 0.962898 0 0 0.152086 0 1.028855 0 0 0.154791 0 1.027116 0 0 0.095883 0.149964 0 1.030213 0 +H H25 1 0.18337801 0.36258492 0.59037331 1 0 0.135188 0 0.962884 0 0 0.152089 0 1.028834 0 0 0.154795 0 1.027095 0 0 0.095878 0.149963 0 1.030192 0 +H H26 1 0.89897505 0.64639959 0.02397028 1 0 0.118951 0 0.940478 0 0 0.142385 0 0.998298 0 0 0.143448 0 0.998312 0 0 0.095981 0.141568 0 0.998322 0 +H H27 1 0.60102537 0.64639978 0.47602994 1 0 0.118956 0 0.940468 0 0 0.142395 0 0.99828 0 0 0.143458 0 0.998293 0 0 0.095984 0.141578 0 0.998303 0 +H H28 1 0.10102902 0.35360061 0.97602931 1 0 0.118972 0 0.940509 0 0 0.142413 0 0.99832 0 0 0.143476 0 0.998334 0 0 0.095988 0.141598 0 0.998341 0 +H H29 1 0.39897462 0.35359905 0.52397008 1 0 0.118956 0 0.940566 0 0 0.142407 0 0.998355 0 0 0.14347 0 0.998369 0 0 0.095996 0.14159 0 0.998377 0 +C C30 1 0.23542684 0.21640433 0.15065074 1 0 0.107847 0 3.716519 0 0 0.077237 0 3.97491 0 0 0.0845 0 3.989666 0 0 0.036086 0.072368 0 3.965221 0 +C C31 1 0.26458018 0.21640320 0.34935085 1 0 0.107887 0 3.716306 0 0 0.077299 0 3.974689 0 0 0.084563 0 3.989443 0 0 0.03607 0.072434 0 3.964999 0 +C C32 1 0.76457519 0.78359586 0.84934883 1 0 0.107815 0 3.716409 0 0 0.077222 0 3.974809 0 0 0.084486 0 3.989564 0 0 0.03608 0.072356 0 3.965123 0 +C C33 1 0.73542389 0.78359427 0.65064973 1 0 0.107771 0 3.716372 0 0 0.077154 0 3.974784 0 0 0.084417 0 3.989541 0 0 0.036033 0.072287 0 3.965094 0 +C C34 1 0.01689219 0.15934786 0.10897558 1 0 -0.130665 0 3.713375 0 0 -0.151943 0 3.970906 0 0 -0.157494 0 3.988778 0 0 -0.078385 -0.148437 0 3.95913 0 +C C35 1 0.48311048 0.15934177 0.39102445 1 0 -0.130656 0 3.713394 0 0 -0.151983 0 3.970895 0 0 -0.157537 0 3.988761 0 0 -0.078387 -0.148475 0 3.959114 0 +C C36 1 0.98310983 0.84065506 0.89102349 1 0 -0.130656 0 3.713465 0 0 -0.151948 0 3.970962 0 0 -0.157502 0 3.98883 0 0 -0.0784 -0.148442 0 3.959188 0 +C C37 1 0.51688950 0.84065570 0.60897606 1 0 -0.130632 0 3.713516 0 0 -0.151892 0 3.970985 0 0 -0.157448 0 3.988856 0 0 -0.078368 -0.148385 0 3.959201 0 +C C38 1 0.96973601 0.97197406 0.09900040 1 0 0.048499 0 3.733094 0 0 0.05797 0 3.969961 0 0 0.060753 0 3.99154 0 0 0.010173 0.056281 0 3.955361 0 +C C39 1 0.53026169 0.97196851 0.40099888 1 0 0.048402 0 3.733389 0 0 0.058061 0 3.970076 0 0 0.060845 0 3.991655 0 0 0.010182 0.056375 0 3.955475 0 +C C40 1 0.03026192 0.02802750 0.90099861 1 0 0.048411 0 3.733326 0 0 0.058023 0 3.970101 0 0 0.060806 0 3.99168 0 0 0.010175 0.056339 0 3.955503 0 +C C41 1 0.46973625 0.02802624 0.59900209 1 0 0.048406 0 3.733422 0 0 0.057995 0 3.970164 0 0 0.060777 0 3.991745 0 0 0.010164 0.056311 0 3.955557 0 +C C42 1 0.14412447 0.85105289 0.13479786 1 0 -0.123538 0 3.661326 0 0 -0.143431 0 3.906223 0 0 -0.150355 0 3.927424 0 0 -0.076618 -0.139096 0 3.892323 0 +C C43 1 0.35587296 0.85104923 0.36520324 1 0 -0.123533 0 3.661378 0 0 -0.143445 0 3.906252 0 0 -0.150367 0 3.927451 0 0 -0.076634 -0.139117 0 3.892356 0 +C C44 1 0.85587142 0.14894867 0.86520259 1 0 -0.123508 0 3.661341 0 0 -0.143401 0 3.906208 0 0 -0.150324 0 3.927409 0 0 -0.076609 -0.139073 0 3.892313 0 +C C45 1 0.64412293 0.14894824 0.63479819 1 0 -0.123482 0 3.661343 0 0 -0.143393 0 3.906208 0 0 -0.150315 0 3.927407 0 0 -0.076617 -0.139064 0 3.892309 0 +C C46 1 0.35778114 0.91914388 0.17591129 1 0 0.112757 0 3.711848 0 0 0.085783 0 3.963949 0 0 0.091663 0 3.983154 0 0 0.03677 0.081977 0 3.951138 0 +C C47 1 0.14221658 0.91914383 0.32408885 1 0 0.112786 0 3.711701 0 0 0.085808 0 3.963847 0 0 0.091689 0 3.983048 0 0 0.036774 0.081998 0 3.951055 0 +C C48 1 0.64221680 0.08085904 0.82408821 1 0 0.11273 0 3.711753 0 0 0.085778 0 3.963871 0 0 0.091659 0 3.983072 0 0 0.036744 0.081965 0 3.95109 0 +C C49 1 0.85778545 0.08085773 0.67591120 1 0 0.112576 0 3.711832 0 0 0.085627 0 3.963944 0 0 0.091508 0 3.983146 0 0 0.036706 0.081811 0 3.95116 0 +C C50 1 0.74819142 0.90561810 0.05244985 1 0 0.272884 0 3.650635 0 0 0.275075 0 3.908273 0 0 0.283268 0 3.92449 0 0 0.151355 0.269193 0 3.897378 0 +C C51 1 0.75181009 0.90561579 0.44754947 1 0 0.273018 0 3.650447 0 0 0.275055 0 3.908212 0 0 0.283247 0 3.924429 0 0 0.151412 0.269171 0 3.897313 0 +C C52 1 0.25181060 0.09438210 0.94754873 1 0 0.273108 0 3.650349 0 0 0.275107 0 3.90819 0 0 0.283299 0 3.924407 0 0 0.151413 0.26922 0 3.897298 0 +C C53 1 0.24818784 0.09438305 0.55245101 1 0 0.273037 0 3.650423 0 0 0.275104 0 3.908181 0 0 0.283296 0 3.924398 0 0 0.151414 0.269217 0 3.897284 0 +C C54 1 0.71229624 0.70460737 0.04300964 1 0 -0.394361 0 3.714992 0 0 -0.473236 0 3.948446 0 0 -0.476875 0 3.954132 0 0 -0.245476 -0.470293 0 3.944636 0 +C C55 1 0.78770852 0.70460378 0.45699066 1 0 -0.394409 0 3.714996 0 0 -0.473256 0 3.94849 0 0 -0.476892 0 3.954176 0 0 -0.245511 -0.470312 0 3.944678 0 +C C56 1 0.28771193 0.29539692 0.95699002 1 0 -0.394481 0 3.715035 0 0 -0.473319 0 3.948539 0 0 -0.476956 0 3.954225 0 0 -0.24552 -0.470377 0 3.944728 0 +C C57 1 0.21229351 0.29539506 0.54300939 1 0 -0.394399 0 3.715095 0 0 -0.473278 0 3.948555 0 0 -0.476917 0 3.954243 0 0 -0.245528 -0.470333 0 3.944743 0 +N N58 1 0.40640359 0.09877700 0.18347292 1 0 -0.293989 0 3.342748 0 0 -0.210931 0 3.621496 0 0 -0.229182 0 3.638831 0 0 -0.346909 -0.198679 0 3.609599 0 +N N59 1 0.09359269 0.09877821 0.31652797 1 0 -0.294068 0 3.342716 0 0 -0.210995 0 3.62145 0 0 -0.229244 0 3.63878 0 0 -0.346906 -0.198752 0 3.609561 0 +N N60 1 0.59359229 0.90122184 0.81652605 1 0 -0.293995 0 3.342715 0 0 -0.210937 0 3.621457 0 0 -0.229188 0 3.63879 0 0 -0.346894 -0.198687 0 3.609561 0 +N N61 1 0.90640934 0.90121927 0.68347159 1 0 -0.293847 0 3.342668 0 0 -0.210765 0 3.621368 0 0 -0.229014 0 3.638702 0 0 -0.346834 -0.198519 0 3.609473 0 +N N62 1 0.60163139 0.03203832 0.02183209 1 0 -0.244655 0 3.039928 0 0 -0.218462 0 3.321201 0 0 -0.229062 0 3.34106 0 0 -0.206924 -0.211248 0 3.307813 0 +N N63 1 0.89836846 0.03203770 0.47816748 1 0 -0.244626 0 3.039841 0 0 -0.218409 0 3.321192 0 0 -0.229007 0 3.341049 0 0 -0.206932 -0.211192 0 3.3078 0 +N N64 1 0.39837063 0.96796325 0.97816649 1 0 -0.244627 0 3.03976 0 0 -0.218392 0 3.321134 0 0 -0.22899 0 3.340989 0 0 -0.206905 -0.211173 0 3.307746 0 +N N65 1 0.10162743 0.96796250 0.52183346 1 0 -0.244656 0 3.039843 0 0 -0.218438 0 3.32117 0 0 -0.229037 0 3.341029 0 0 -0.206915 -0.211221 0 3.30778 0 +N N66 1 0.75000319 0.60278770 0.25000064 1 0 0.196024 0 3.285645 0 0 0.205023 0 3.600843 0 0 0.2244 0 3.603058 0 0 -0.068514 0.192872 0 3.597886 0 +N N67 1 0.25000089 0.39721114 0.74999993 1 0 0.19599 0 3.285627 0 0 0.204982 0 3.600839 0 0 0.224356 0 3.603061 0 0 -0.068527 0.192832 0 3.597883 0 +O O68 1 0.72965623 0.51075921 0.19723460 1 0 -0.448274 0 1.946073 0 0 -0.398109 0 2.201364 0 0 -0.422308 0 2.196777 0 0 -0.198302 -0.380708 0 2.203438 0 +O O69 1 0.77034566 0.51076208 0.30276708 1 0 -0.448258 0 1.946134 0 0 -0.398082 0 2.201419 0 0 -0.422282 0 2.19683 0 0 -0.198293 -0.380678 0 2.203489 0 +O O70 1 0.27034171 0.48923827 0.80276588 1 0 -0.448225 0 1.946085 0 0 -0.398058 0 2.201362 0 0 -0.422253 0 2.196776 0 0 -0.198288 -0.380657 0 2.203438 0 +O O71 1 0.22966046 0.48923812 0.69723353 1 0 -0.448267 0 1.946122 0 0 -0.39808 0 2.201408 0 0 -0.42228 0 2.196819 0 0 -0.198296 -0.380673 0 2.203473 0 diff --git a/qmof_database/relaxed_structures/qmof-5df73e3.cif b/qmof_database/relaxed_structures/qmof-5df73e3.cif new file mode 100644 index 0000000000000000000000000000000000000000..91a0830275fff86c4c211f4121aea72e03db98d8 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-5df73e3.cif @@ -0,0 +1,58 @@ +# generated using pymatgen +data_CuH4C6BrN +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.86106558 +_cell_length_b 8.70322148 +_cell_length_c 9.32581773 +_cell_angle_alpha 67.54535437 +_cell_angle_beta 87.95167856 +_cell_angle_gamma 78.94614328 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH4C6BrN +_chemical_formula_sum 'Cu2 H8 C12 Br2 N2' +_cell_volume 284.00596688 +_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 0.68938987 0.44605979 0.16270687 1 0 0.350289 0.32795 0 2.37316 0 +Cu Cu1 1 0.31056820 0.55392205 0.83729840 1 0 0.350311 0.328001 0 2.373114 0 +H H2 1 0.05323552 0.20696946 0.38899796 1 0 0.085604 0.098446 0 1.083338 0 +H H3 1 0.94676993 0.79303538 0.61100087 1 0 0.085619 0.098444 0 1.083405 0 +H H4 1 0.32645960 0.98752385 0.63967724 1 0 0.094014 0.100461 0 1.022182 0 +H H5 1 0.67354421 0.01248475 0.36032459 1 0 0.094021 0.10049 0 1.022147 0 +H H6 1 0.17735683 0.02278066 0.88752996 1 0 0.096419 0.105456 0 1.010244 0 +H H7 1 0.82265989 0.97722798 0.11247385 1 0 0.096382 0.105366 0 1.010329 0 +H H8 1 0.73960993 0.27365035 0.88799232 1 0 0.081267 0.097384 0 1.090654 0 +H H9 1 0.26038615 0.72635824 0.11200745 1 0 0.081257 0.09742 0 1.090642 0 +C C10 1 0.73707095 0.36361171 0.49535849 1 0 0.10548 0.164883 0 3.970645 0 +C C11 1 0.26292423 0.63638676 0.50464162 1 0 0.105484 0.164919 0 3.97084 0 +C C12 1 0.98400647 0.21843646 0.49936578 1 0 -0.098282 -0.16511 0 3.961176 0 +C C13 1 0.01600724 0.78155436 0.50064857 1 0 -0.098301 -0.165113 0 3.960949 0 +C C14 1 0.13489770 0.09808499 0.63773354 1 0 -0.084804 -0.04847 0 3.968789 0 +C C15 1 0.86510779 0.90191987 0.36226314 1 0 -0.084796 -0.048523 0 3.96849 0 +C C16 1 0.04836673 0.11767794 0.77951957 1 0 -0.085551 -0.051547 0 3.968189 0 +C C17 1 0.95164700 0.88232565 0.22048067 1 0 -0.085562 -0.051443 0 3.968304 0 +C C18 1 0.80856573 0.25625538 0.78009516 1 0 -0.097184 -0.16169 0 3.971213 0 +C C19 1 0.19144081 0.74375332 0.21989695 1 0 -0.097143 -0.161722 0 3.971039 0 +C C20 1 0.64465180 0.38214941 0.63975586 1 0 0.10867 0.169648 0 3.96741 0 +C C21 1 0.35534224 0.61785154 0.36024876 1 0 0.108661 0.169592 0 3.967297 0 +Br Br22 1 0.27040897 0.29883874 0.09949168 1 0 -0.204739 -0.372702 0 2.001832 0 +Br Br23 1 0.72960779 0.70113324 0.90050776 1 0 -0.204811 -0.372782 0 2.00188 0 +N N24 1 0.59330838 0.48192517 0.35627321 1 0 -0.351144 -0.264645 0 3.5872 0 +N N25 1 0.40668015 0.51807715 0.64371705 1 0 -0.351161 -0.264714 0 3.587344 0 diff --git a/qmof_database/relaxed_structures/qmof-5efa150.cif b/qmof_database/relaxed_structures/qmof-5efa150.cif new file mode 100644 index 0000000000000000000000000000000000000000..8cf14285744d017b79a0c6d4b223fb66008f9cda --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-5efa150.cif @@ -0,0 +1,195 @@ +# generated using pymatgen +data_ZnCo4H12C36N18(Cl2O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 22.07466676 +_cell_length_b 22.07485213 +_cell_length_c 22.07518825 +_cell_angle_alpha 60.00037359 +_cell_angle_beta 60.00031360 +_cell_angle_gamma 60.00015286 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnCo4H12C36N18(Cl2O3)2 +_chemical_formula_sum 'Zn2 Co8 H24 C72 N36 Cl8 O12' +_cell_volume 7606.48712345 +_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 0.25000376 0.24999964 0.24999420 1 1.254856 0.003968 0.706888 0.442194 0.004398 2.646738 0.002 +Zn Zn1 1 0.74999381 0.75000049 0.75000683 1 1.25487 0.003969 0.706819 0.442086 0.004399 2.646703 0.002 +Co Co2 1 0.44277680 0.18574311 0.18573959 1 1.088479 2.499483 0.640685 0.621916 2.74271 2.910795 2.429 +Co Co3 1 0.18574609 0.44276710 0.18574225 1 1.088524 2.499464 0.640548 0.6217 2.742663 2.910915 2.429 +Co Co4 1 0.18574934 0.18574657 0.44275724 1 1.088685 2.499479 0.64066 0.621932 2.742618 2.910693 2.429 +Co Co5 1 0.18574497 0.18574487 0.18574193 1 1.094902 2.499054 0.640554 0.621714 2.742663 2.91086 2.429 +Co Co6 1 0.81425480 0.55723092 0.81425703 1 1.088504 2.499475 0.640514 0.621734 2.742679 2.910835 2.429 +Co Co7 1 0.55722267 0.81425892 0.81426099 1 1.088391 2.499466 0.640676 0.621884 2.7427 2.910872 2.429 +Co Co8 1 0.81424858 0.81425119 0.55724750 1 1.088733 2.499517 0.640665 0.622086 2.742616 2.910436 2.429 +Co Co9 1 0.81425424 0.81425600 0.81425951 1 1.094935 2.499053 0.640519 0.621657 2.74267 2.91093 2.429 +H H10 1 0.54002737 0.07494616 0.07494671 1 0.126794 0.000615 0.118985 0.155359 0.000171 0.989929 0.0 +H H11 1 0.07494572 0.54002439 0.31008414 1 0.127255 0.000613 0.118997 0.155395 0.000171 0.990003 0.0 +H H12 1 0.07495186 0.31008001 0.54001922 1 0.127267 0.000614 0.119011 0.155364 0.000171 0.989774 0.0 +H H13 1 0.31007783 0.07495025 0.07494842 1 0.119 0.000621 0.11897 0.155347 0.000171 0.989758 0.0 +H H14 1 0.31008111 0.07495290 0.54001438 1 0.127222 0.000613 0.119 0.155354 0.000171 0.989881 0.0 +H H15 1 0.07494867 0.54002449 0.07494419 1 0.126892 0.000615 0.119014 0.155341 0.000171 0.989904 0.0 +H H16 1 0.07494722 0.31008324 0.07494375 1 0.118953 0.00062 0.119005 0.155319 0.000171 0.989938 0.0 +H H17 1 0.54002883 0.07494232 0.31008543 1 0.124205 0.000614 0.118985 0.155383 0.000171 0.990046 0.0 +H H18 1 0.07494571 0.07494253 0.31008609 1 0.11889 0.00062 0.118993 0.155419 0.000171 0.989963 0.0 +H H19 1 0.31008309 0.54002106 0.07494671 1 0.124289 0.000614 0.118975 0.155304 0.000171 0.989899 0.0 +H H20 1 0.54002925 0.31008286 0.07494324 1 0.12411 0.000614 0.119 0.155376 0.000171 0.989993 0.0 +H H21 1 0.07494999 0.07494786 0.54001869 1 0.126535 0.000615 0.119006 0.155341 0.000171 0.98981 0.0 +H H22 1 0.92505697 0.45997647 0.92504796 1 0.126857 0.000615 0.118983 0.15536 0.000171 0.98988 0.0 +H H23 1 0.45996313 0.92506580 0.68991601 1 0.124556 0.000614 0.119025 0.155367 0.000171 0.989769 0.0 +H H24 1 0.68991536 0.92504523 0.45998589 1 0.12728 0.000613 0.118997 0.155442 0.000171 0.990021 0.0 +H H25 1 0.92504933 0.68991949 0.92505572 1 0.119162 0.00062 0.118967 0.155296 0.000171 0.989852 0.0 +H H26 1 0.92505089 0.68991353 0.45998269 1 0.127213 0.000613 0.118982 0.15536 0.000171 0.990038 0.0 +H H27 1 0.45996763 0.92506046 0.92505707 1 0.126482 0.000615 0.119026 0.155411 0.000171 0.989913 0.0 +H H28 1 0.68991770 0.92505147 0.92505474 1 0.118968 0.00062 0.119006 0.155339 0.000171 0.989922 0.0 +H H29 1 0.92505852 0.45997154 0.68991499 1 0.124275 0.000614 0.118985 0.155311 0.000171 0.989878 0.0 +H H30 1 0.92505402 0.92505795 0.68991855 1 0.118942 0.000621 0.118998 0.155343 0.000171 0.989793 0.0 +H H31 1 0.45996943 0.68991839 0.92505891 1 0.12421 0.000614 0.119003 0.155343 0.000171 0.989876 0.0 +H H32 1 0.68991997 0.45997913 0.92504768 1 0.127165 0.000614 0.118987 0.15539 0.000171 0.989866 0.0 +H H33 1 0.92505129 0.92504602 0.45998657 1 0.126831 0.000614 0.118994 0.155424 0.000171 0.989942 0.0 +C C34 1 0.41848164 0.11363976 0.11363793 1 0.393834 0.007713 0.097904 0.141361 0.00471 4.073391 0.008 +C C35 1 0.49020337 0.07541158 0.07541362 1 0.148901 0.001728 -0.092344 -0.251396 0.000835 3.959496 0.001 +C C36 1 0.49441482 0.03794696 0.03794707 1 0.43816 0.000114 0.082394 0.157919 -1.3e-05 4.055366 0.0 +C C37 1 0.11363838 0.41848067 0.35424219 1 0.448455 0.007774 0.097923 0.141388 0.00471 4.073797 0.008 +C C38 1 0.07541640 0.49020180 0.35896568 1 0.064208 0.001736 -0.092464 -0.251589 0.000836 3.959381 0.001 +C C39 1 0.03794428 0.49441434 0.42969833 1 0.422099 0.000116 0.082531 0.157954 -1.3e-05 4.055185 0.0 +C C40 1 0.11364087 0.35424465 0.41847514 1 0.345607 0.007923 0.097876 0.141191 0.004709 4.073608 0.008 +C C41 1 0.07541408 0.35897728 0.49019523 1 0.091248 0.001731 -0.092372 -0.251363 0.000835 3.959579 0.001 +C C42 1 0.03794938 0.42969079 0.49441066 1 0.501917 0.00011 0.082349 0.157942 -1.3e-05 4.055618 0.0 +C C43 1 0.35424473 0.11363858 0.11363587 1 0.367338 0.007926 0.097863 0.141143 0.004711 4.073881 0.008 +C C44 1 0.35897213 0.07541790 0.07541688 1 0.128931 0.001732 -0.092372 -0.251319 0.000835 3.959673 0.001 +C C45 1 0.42969043 0.03794938 0.03794788 1 0.416836 0.00012 0.082403 0.157802 -1.3e-05 4.055229 0.0 +C C46 1 0.35424974 0.11364079 0.41846857 1 0.340463 0.007971 0.097754 0.141021 0.004709 4.073823 0.008 +C C47 1 0.35897586 0.07541573 0.49019311 1 0.089538 0.001735 -0.092364 -0.251303 0.000836 3.959635 0.001 +C C48 1 0.42969077 0.03795003 0.49440977 1 0.501876 0.00011 0.08229 0.15771 -1.3e-05 4.05586 0.0 +C C49 1 0.11364052 0.41847907 0.11363544 1 0.325519 0.00789 0.097877 0.141234 0.00471 4.073736 0.008 +C C50 1 0.07541718 0.49019989 0.07541052 1 0.148656 0.001728 -0.0924 -0.251294 0.000836 3.959367 0.001 +C C51 1 0.03794804 0.49441395 0.03794402 1 0.438369 0.000115 0.082407 0.157766 -1.3e-05 4.055368 0.0 +C C52 1 0.11364032 0.35424420 0.11363456 1 0.436109 0.007747 0.097886 0.141199 0.00471 4.07376 0.008 +C C53 1 0.07541598 0.35897330 0.07541011 1 0.12869 0.001733 -0.092378 -0.251291 0.000835 3.959498 0.001 +C C54 1 0.03794875 0.42969348 0.03794403 1 0.41613 0.00012 0.082408 0.157896 -1.3e-05 4.055329 0.0 +C C55 1 0.41848529 0.11363717 0.35423920 1 0.465548 0.007752 0.097866 0.141499 0.00471 4.073518 0.008 +C C56 1 0.49020822 0.07541368 0.35896462 1 0.077291 0.001753 -0.0924 -0.251532 0.000836 3.959069 0.001 +C C57 1 0.49441414 0.03794227 0.42970117 1 0.398609 0.000121 0.082538 0.158019 -1.3e-05 4.055274 0.0 +C C58 1 0.11363976 0.11363578 0.35424195 1 0.436653 0.007748 0.097875 0.141352 0.004711 4.073798 0.008 +C C59 1 0.07541719 0.07541202 0.35896654 1 0.128452 0.001734 -0.092441 -0.251601 0.000836 3.959341 0.001 +C C60 1 0.03794506 0.03794210 0.42969784 1 0.416637 0.00012 0.082513 0.157971 -1.3e-05 4.055233 0.0 +C C61 1 0.35424702 0.41847265 0.11363881 1 0.383346 0.007947 0.097864 0.141177 0.004709 4.073763 0.008 +C C62 1 0.35897472 0.49019928 0.07541273 1 0.094372 0.001751 -0.092417 -0.251281 0.000836 3.959248 0.001 +C C63 1 0.42969468 0.49441125 0.03794648 1 0.380295 0.000122 0.082487 0.157844 -1.3e-05 4.055548 0.0 +C C64 1 0.41848140 0.35424295 0.11363612 1 0.465651 0.007751 0.097885 0.141174 0.00471 4.07376 0.008 +C C65 1 0.49020651 0.35897173 0.07541025 1 0.094529 0.001751 -0.092501 -0.251502 0.000836 3.959432 0.001 +C C66 1 0.49441469 0.42969504 0.03794412 1 0.461946 0.000116 0.082498 0.158088 -1.3e-05 4.055425 0.0 +C C67 1 0.11364306 0.11363978 0.41847003 1 0.325639 0.007884 0.097825 0.141118 0.004708 4.073738 0.008 +C C68 1 0.07541437 0.07541059 0.49019783 1 0.148778 0.001729 -0.0924 -0.251355 0.000836 3.959331 0.001 +C C69 1 0.03794970 0.03794744 0.49440979 1 0.43801 0.000114 0.082392 0.157918 -1.3e-05 4.055748 0.0 +C C70 1 0.88635979 0.58152200 0.88636194 1 0.32564 0.007888 0.097892 0.141248 0.004709 4.073771 0.008 +C C71 1 0.92458866 0.50979945 0.92458249 1 0.148399 0.001729 -0.092356 -0.251324 0.000836 3.959367 0.001 +C C72 1 0.96205426 0.50558638 0.96205321 1 0.43857 0.000114 0.082428 0.157848 -1.3e-05 4.055388 0.0 +C C73 1 0.58150455 0.88637064 0.64576024 1 0.464991 0.007757 0.097887 0.141507 0.004712 4.073273 0.008 +C C74 1 0.50979787 0.92459317 0.64102285 1 0.094181 0.00175 -0.09249 -0.251656 0.000835 3.959908 0.001 +C C75 1 0.50558504 0.96205584 0.57030751 1 0.461837 0.000116 0.082433 0.158177 -1.3e-05 4.055364 0.0 +C C76 1 0.64575054 0.88635662 0.58153638 1 0.34515 0.007922 0.097969 0.141335 0.004708 4.073646 0.008 +C C77 1 0.64102812 0.92458266 0.50980162 1 0.090905 0.001733 -0.092522 -0.251706 0.000836 3.959278 0.001 +C C78 1 0.57030367 0.96205332 0.50558896 1 0.422057 0.000117 0.082474 0.15787 -1.2e-05 4.055341 0.0 +C C79 1 0.88635842 0.64575619 0.88636561 1 0.436236 0.007747 0.097862 0.141209 0.004711 4.07356 0.008 +C C80 1 0.92458510 0.64102491 0.92458936 1 0.128764 0.001732 -0.092408 -0.251333 0.000835 3.959591 0.001 +C C81 1 0.96205261 0.57030773 0.96205159 1 0.416513 0.00012 0.082418 0.157878 -1.3e-05 4.055498 0.0 +C C82 1 0.88635553 0.64575251 0.58153559 1 0.346278 0.007918 0.097993 0.141352 0.004707 4.073289 0.008 +C C83 1 0.92458840 0.64102595 0.50979725 1 0.136112 0.001727 -0.092526 -0.251671 0.000836 3.958986 0.001 +C C84 1 0.96205416 0.57030444 0.50558933 1 0.380544 0.000122 0.082499 0.15808 -1.3e-05 4.055495 0.0 +C C85 1 0.58151831 0.88636185 0.88636425 1 0.394257 0.007711 0.097857 0.141163 0.00471 4.073583 0.008 +C C86 1 0.50979295 0.92459003 0.92458831 1 0.149263 0.001728 -0.092463 -0.251481 0.000836 3.95938 0.001 +C C87 1 0.50558520 0.96205563 0.96205406 1 0.438287 0.000114 0.082467 0.157994 -1.3e-05 4.055437 0.0 +C C88 1 0.64575264 0.88636044 0.88636372 1 0.367909 0.007922 0.097812 0.141149 0.00471 4.073707 0.008 +C C89 1 0.64102570 0.92458612 0.92458779 1 0.128834 0.001732 -0.092419 -0.251307 0.000835 3.959395 0.001 +C C90 1 0.57030525 0.96205340 0.96205353 1 0.415932 0.000119 0.08247 0.15785 -1.3e-05 4.055566 0.0 +C C91 1 0.88636566 0.58151235 0.64575617 1 0.472018 0.007704 0.097815 0.141435 0.004712 4.07347 0.008 +C C92 1 0.92458806 0.50980160 0.64102631 1 0.094454 0.001751 -0.092413 -0.251451 0.000836 3.959572 0.001 +C C93 1 0.96205684 0.50558663 0.57030333 1 0.462043 0.000116 0.082445 0.157852 -1.3e-05 4.055458 0.0 +C C94 1 0.88636471 0.88636763 0.64575946 1 0.436332 0.007752 0.097864 0.141558 0.004713 4.07352 0.008 +C C95 1 0.92458448 0.92458496 0.64102634 1 0.128841 0.001732 -0.092412 -0.251594 0.000835 3.960108 0.001 +C C96 1 0.96205217 0.96205316 0.57030843 1 0.416656 0.00012 0.082378 0.157944 -1.3e-05 4.055413 0.0 +C C97 1 0.58151411 0.64575783 0.88636578 1 0.465438 0.007753 0.097833 0.141268 0.004711 4.073642 0.008 +C C98 1 0.50980052 0.64102699 0.92458774 1 0.094315 0.00175 -0.092381 -0.251375 0.000835 3.959679 0.001 +C C99 1 0.50558642 0.57030864 0.96205261 1 0.461952 0.000116 0.082407 0.157969 -1.2e-05 4.055281 0.0 +C C100 1 0.64575504 0.58152383 0.88636029 1 0.338775 0.007973 0.097907 0.14122 0.004709 4.073804 0.008 +C C101 1 0.64102746 0.50980185 0.92458327 1 0.090802 0.001732 -0.092405 -0.251389 0.000836 3.959524 0.001 +C C102 1 0.57030827 0.50558702 0.96205160 1 0.422014 0.000116 0.082425 0.15782 -1.3e-05 4.055364 0.0 +C C103 1 0.88635469 0.88635510 0.58153553 1 0.326932 0.007882 0.098063 0.141428 0.004707 4.073358 0.008 +C C104 1 0.92458966 0.92458423 0.50979986 1 0.147539 0.00173 -0.092529 -0.251735 0.000836 3.959273 0.001 +C C105 1 0.96205264 0.96205203 0.50558937 1 0.438239 0.000115 0.082493 0.158049 -1.2e-05 4.055497 0.0 +N N106 1 0.39443570 0.15550032 0.15549596 1 -0.727143 0.081651 -0.247898 -0.211114 0.042617 3.568349 0.056 +N N107 1 0.15549843 0.39443487 0.29456898 1 -0.642398 0.081272 -0.247846 -0.210986 0.042615 3.568272 0.056 +N N108 1 0.15550127 0.29457417 0.39442428 1 -0.648056 0.081313 -0.247995 -0.211237 0.04262 3.568619 0.056 +N N109 1 0.29457304 0.15550255 0.15549803 1 -0.673625 0.081381 -0.247935 -0.211082 0.042619 3.568478 0.056 +N N110 1 0.29457847 0.15549994 0.39442035 1 -0.646934 0.081285 -0.247965 -0.211191 0.042619 3.5686 0.056 +N N111 1 0.15550198 0.39443163 0.15549440 1 -0.72737 0.081656 -0.247862 -0.211031 0.042616 3.568595 0.056 +N N112 1 0.15550104 0.29457201 0.15549433 1 -0.673601 0.081376 -0.247865 -0.210992 0.042616 3.568538 0.056 +N N113 1 0.39444181 0.15549692 0.29456420 1 -0.64675 0.081294 -0.247945 -0.211079 0.042617 3.568204 0.056 +N N114 1 0.15549966 0.15549608 0.29456707 1 -0.673795 0.081374 -0.247886 -0.211017 0.042615 3.568129 0.056 +N N115 1 0.29457419 0.39442741 0.15549652 1 -0.646914 0.081293 -0.24798 -0.211142 0.042616 3.56891 0.056 +N N116 1 0.39443783 0.29456839 0.15549518 1 -0.646863 0.081295 -0.247895 -0.211006 0.042615 3.568523 0.056 +N N117 1 0.15550068 0.15549768 0.39442475 1 -0.727175 0.081657 -0.24799 -0.211179 0.042617 3.568812 0.056 +N N118 1 0.84449927 0.60556856 0.84450458 1 -0.727402 0.081656 -0.247901 -0.211193 0.042617 3.568659 0.056 +N N119 1 0.60555634 0.84450471 0.70543866 1 -0.646601 0.081301 -0.24798 -0.211142 0.042621 3.568109 0.056 +N N120 1 0.70541764 0.84450054 0.60558013 1 -0.648188 0.081303 -0.247988 -0.211246 0.042617 3.568826 0.056 +N N121 1 0.84449597 0.70542937 0.84450547 1 -0.673552 0.081377 -0.247844 -0.211083 0.042617 3.568459 0.056 +N N122 1 0.84450031 0.70542182 0.60557355 1 -0.648463 0.081299 -0.247998 -0.21125 0.042613 3.56917 0.056 +N N123 1 0.60556081 0.84450147 0.84450616 1 -0.727518 0.08165 -0.247882 -0.210934 0.04261 3.568411 0.056 +N N124 1 0.70542620 0.84449835 0.84450501 1 -0.67438 0.081376 -0.247907 -0.21108 0.042615 3.568774 0.056 +N N125 1 0.84450054 0.60556304 0.70543400 1 -0.648513 0.081324 -0.247844 -0.210993 0.042616 3.567849 0.056 +N N126 1 0.84449815 0.84450157 0.70543677 1 -0.673055 0.081383 -0.247793 -0.210907 0.042621 3.567707 0.056 +N N127 1 0.60556424 0.70543172 0.84450417 1 -0.646771 0.0813 -0.247841 -0.210927 0.042619 3.568162 0.056 +N N128 1 0.70542514 0.60557448 0.84450156 1 -0.646922 0.0813 -0.247999 -0.211217 0.04262 3.568788 0.056 +N N129 1 0.84449982 0.84450086 0.60557774 1 -0.727092 0.081637 -0.248069 -0.211404 0.042618 3.569046 0.056 +N N130 1 0.32025738 0.17975036 0.17974348 1 -0.215222 -0.000551 -0.114009 -0.019769 -0.003408 3.456412 -0.003 +N N131 1 0.17974822 0.32025788 0.32024844 1 -0.317025 -0.000127 -0.113973 -0.019709 -0.003405 3.456197 -0.003 +N N132 1 0.32026262 0.17974608 0.32024432 1 -0.305926 -0.000184 -0.113904 -0.019776 -0.003406 3.456278 -0.003 +N N133 1 0.17974973 0.32025441 0.17974083 1 -0.215363 -0.000549 -0.114032 -0.019827 -0.003405 3.456301 -0.003 +N N134 1 0.17974868 0.17974461 0.32024820 1 -0.215714 -0.000547 -0.11395 -0.019744 -0.003404 3.456236 -0.003 +N N135 1 0.32025943 0.32024984 0.17974279 1 -0.306331 -0.000181 -0.113968 -0.01976 -0.003406 3.456528 -0.003 +N N136 1 0.82024819 0.67974607 0.82025898 1 -0.215439 -0.000548 -0.114012 -0.019599 -0.003405 3.45628 -0.003 +N N137 1 0.67973405 0.82025496 0.67975672 1 -0.311036 -0.000158 -0.11385 -0.019698 -0.003405 3.456316 -0.003 +N N138 1 0.82025177 0.67974015 0.67975118 1 -0.316987 -0.000128 -0.11391 -0.019744 -0.003405 3.456245 -0.003 +N N139 1 0.67973942 0.82025172 0.82025971 1 -0.215061 -0.000552 -0.113884 -0.019733 -0.003408 3.456461 -0.003 +N N140 1 0.82025092 0.82025393 0.67975462 1 -0.216481 -0.000543 -0.114022 -0.019852 -0.003403 3.456372 -0.003 +N N141 1 0.67974128 0.67975163 0.82025656 1 -0.306145 -0.000181 -0.113988 -0.019821 -0.003405 3.45656 -0.003 +Cl Cl142 1 0.56265982 0.14578458 0.14577606 1 -0.569755 0.224204 -0.321953 -0.456929 0.116035 1.080247 0.147 +Cl Cl143 1 0.14579279 0.56264702 0.14577746 1 -0.569583 0.224214 -0.32191 -0.456832 0.116035 1.080233 0.147 +Cl Cl144 1 0.14579202 0.14578591 0.56263617 1 -0.569665 0.224201 -0.321869 -0.456825 0.116026 1.080274 0.147 +Cl Cl145 1 0.14579078 0.14578242 0.14577759 1 -0.580658 0.224669 -0.321916 -0.456857 0.116034 1.080233 0.147 +Cl Cl146 1 0.85420107 0.43735031 0.85423287 1 -0.569614 0.224206 -0.321898 -0.45685 0.116033 1.080266 0.147 +Cl Cl147 1 0.43733976 0.85420578 0.85422109 1 -0.569601 0.224209 -0.321946 -0.456936 0.116038 1.080311 0.147 +Cl Cl148 1 0.85420463 0.85422962 0.43736426 1 -0.569782 0.224186 -0.321859 -0.456824 0.116017 1.080133 0.147 +Cl Cl149 1 0.85422551 0.85421288 0.85421234 1 -0.580684 0.22467 -0.321892 -0.45683 0.116034 1.080246 0.147 +O O150 1 0.56424161 0.99999881 0.99999877 1 -1.07662 0.000484 -0.134264 -0.147919 0.000233 2.564689 0.0 +O O151 1 0.99999937 0.56424198 0.43576025 1 -1.08015 0.000484 -0.134277 -0.147933 0.000233 2.564695 0.0 +O O152 1 0.00000224 0.43576037 0.56423842 1 -1.080023 0.000484 -0.134271 -0.148017 0.000233 2.564523 0.0 +O O153 1 0.43575854 0.00000210 0.00000003 1 -1.076695 0.000484 -0.13425 -0.147928 0.000233 2.564574 0.0 +O O154 1 0.43575747 0.00000371 0.56423705 1 -1.080057 0.000484 -0.134251 -0.14802 0.000233 2.564504 0.0 +O O155 1 0.99999989 0.56424065 0.99999974 1 -1.076587 0.000484 -0.134253 -0.147865 0.000233 2.564561 0.0 +O O156 1 0.00000193 0.43575954 0.99999749 1 -1.076554 0.000484 -0.134266 -0.147916 0.000233 2.564576 0.0 +O O157 1 0.56424142 0.99999684 0.43576172 1 -1.080852 0.000484 -0.13426 -0.147898 0.000233 2.564757 0.0 +O O158 1 0.99999994 0.99999711 0.43576082 1 -1.07655 0.000484 -0.134262 -0.147885 0.000233 2.564641 0.0 +O O159 1 0.43575879 0.56423802 0.00000201 1 -1.084123 0.000484 -0.134243 -0.14798 0.000233 2.564554 0.0 +O O160 1 0.56424248 0.43575947 0.99999798 1 -1.080096 0.000484 -0.134259 -0.147912 0.000233 2.564624 0.0 +O O161 1 0.00000148 0.00000143 0.56423742 1 -1.076417 0.000484 -0.134245 -0.148013 0.000233 2.564532 0.0 diff --git a/qmof_database/relaxed_structures/qmof-6721074.cif b/qmof_database/relaxed_structures/qmof-6721074.cif new file mode 100644 index 0000000000000000000000000000000000000000..8311a676a50b360dec83465de11735a0eeaea444 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6721074.cif @@ -0,0 +1,135 @@ +# generated using pymatgen +data_La2H11C15O16 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.25421247 +_cell_length_b 10.58094657 +_cell_length_c 10.80036265 +_cell_angle_alpha 87.99216802 +_cell_angle_beta 84.86733581 +_cell_angle_gamma 81.63576572 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural La2H11C15O16 +_chemical_formula_sum 'La4 H22 C30 O32' +_cell_volume 1041.84887190 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +La La0 1 0.52028866 0.68316538 0.69368356 1 0 2.121622 0 1.662028 0 0 2.004524 0 2.152952 0 0 2.109627 0 2.052547 0 0 1.376872 1.924679 0 2.225671 0 +La La1 1 0.47971255 0.31684757 0.30631822 1 0 2.121418 0 1.662421 0 0 2.004473 0 2.153083 0 0 2.109571 0 2.052683 0 0 1.376868 1.92461 0 2.225793 0 +La La2 1 0.53805747 0.24415107 0.71730324 1 0 2.15061 0 1.74324 0 0 2.030213 0 2.25413 0 0 2.128022 0 2.156785 0 0 1.414099 1.955975 0 2.324224 0 +La La3 1 0.46194157 0.75585514 0.28269535 1 0 2.150621 0 1.743142 0 0 2.030142 0 2.254187 0 0 2.127954 0 2.156848 0 0 1.414045 1.955892 0 2.324303 0 +H H4 1 0.03664642 0.60730640 0.79415280 1 0 0.119553 0 0.935817 0 0 0.127811 0 0.997993 0 0 0.131906 0 0.995407 0 0 0.113879 0.124594 0 1.000688 0 +H H5 1 0.96335464 0.39269403 0.20584313 1 0 0.119588 0 0.93584 0 0 0.127847 0 0.998011 0 0 0.13194 0 0.995426 0 0 0.1139 0.12463 0 1.000704 0 +H H6 1 0.07883705 0.35619940 0.67713420 1 0 0.120498 0 0.927818 0 0 0.12932 0 0.988603 0 0 0.133692 0 0.98546 0 0 0.115436 0.125485 0 0.992407 0 +H H7 1 0.92116846 0.64379457 0.32287649 1 0 0.120537 0 0.927796 0 0 0.129387 0 0.988539 0 0 0.13377 0 0.985388 0 0 0.115478 0.125554 0 0.992335 0 +H H8 1 0.00211994 0.14577076 0.31425064 1 0 0.12362 0 0.919062 0 0 0.133855 0 0.976235 0 0 0.138084 0 0.97311 0 0 0.117857 0.130638 0 0.979025 0 +H H9 1 0.99787358 0.85423522 0.68573360 1 0 0.123621 0 0.918949 0 0 0.133852 0 0.976145 0 0 0.138082 0 0.973017 0 0 0.117874 0.130643 0 0.978935 0 +H H10 1 0.56918780 0.93254244 0.81505106 1 0 0.417102 0 0.896836 0 0 0.382657 0 0.967018 0 0 0.39442 0 0.950354 0 0 0.300442 0.374311 0 0.978801 0 +H H11 1 0.43081745 0.06745899 0.18494725 1 0 0.417114 0 0.89683 0 0 0.382674 0 0.967003 0 0 0.394437 0 0.950341 0 0 0.30042 0.37433 0 0.97878 0 +H H12 1 0.41242375 0.91886774 0.87784027 1 0 0.440521 0 0.808517 0 0 0.421213 0 0.863157 0 0 0.430693 0 0.852659 0 0 0.32868 0.414261 0 0.871021 0 +H H13 1 0.58757853 0.08115193 0.12216294 1 0 0.440436 0 0.808712 0 0 0.421123 0 0.863346 0 0 0.4306 0 0.852853 0 0 0.328648 0.414162 0 0.871225 0 +H H14 1 0.30307020 0.20270065 0.90572446 1 0 0.422847 0 0.838723 0 0 0.40213 0 0.899919 0 0 0.411449 0 0.889378 0 0 0.316998 0.395341 0 0.907372 0 +H H15 1 0.69692344 0.79729887 0.09427583 1 0 0.422911 0 0.838695 0 0 0.402195 0 0.899883 0 0 0.411511 0 0.889308 0 0 0.317034 0.395405 0 0.907332 0 +H H16 1 0.42240582 0.13580062 0.99072385 1 0 0.432623 0 0.864308 0 0 0.405238 0 0.921392 0 0 0.416799 0 0.904642 0 0 0.298709 0.396847 0 0.933536 0 +H H17 1 0.57758921 0.86420370 0.00927702 1 0 0.432673 0 0.864218 0 0 0.405258 0 0.921344 0 0 0.41682 0 0.904592 0 0 0.298708 0.396862 0 0.933497 0 +H H18 1 0.29857733 0.05394633 0.69230874 1 0 0.428611 0 0.848678 0 0 0.404359 0 0.909618 0 0 0.413671 0 0.896024 0 0 0.31285 0.397269 0 0.920074 0 +H H19 1 0.70143474 0.94603293 0.30767621 1 0 0.428528 0 0.848555 0 0 0.404251 0 0.909732 0 0 0.413565 0 0.896136 0 0 0.312751 0.397153 0 0.920201 0 +H H20 1 0.31493146 0.13961706 0.56832505 1 0 0.432918 0 0.869322 0 0 0.400458 0 0.936329 0 0 0.411672 0 0.920205 0 0 0.302768 0.392277 0 0.948111 0 +H H21 1 0.68507211 0.86037477 0.43167110 1 0 0.432897 0 0.869311 0 0 0.400438 0 0.936321 0 0 0.411652 0 0.920198 0 0 0.30278 0.392258 0 0.9481 0 +H H22 1 0.69448164 0.32073600 0.95239299 1 0 0.450116 0 0.801169 0 0 0.429586 0 0.859253 0 0 0.438416 0 0.848389 0 0 0.332055 0.423134 0 0.866381 0 +H H23 1 0.30552503 0.67925681 0.04760377 1 0 0.450179 0 0.801133 0 0 0.429643 0 0.859227 0 0 0.438476 0 0.848323 0 0 0.332044 0.423192 0 0.866353 0 +H H24 1 0.52620822 0.33528210 0.98651676 1 0 0.4519 0 0.842299 0 0 0.420347 0 0.907673 0 0 0.430915 0 0.892363 0 0 0.315019 0.412906 0 0.918398 0 +H H25 1 0.47379553 0.66471560 0.01348741 1 0 0.451934 0 0.842267 0 0 0.420359 0 0.907666 0 0 0.43093 0 0.892353 0 0 0.315 0.412914 0 0.918398 0 +C C26 1 0.75289805 0.61950005 0.86897617 1 0 0.629121 0 3.934335 0 0 0.583881 0 4.231298 0 0 0.617136 0 4.227466 0 0 0.194862 0.561372 0 4.232606 0 +C C27 1 0.24709792 0.38050525 0.13102643 1 0 0.6289 0 3.934522 0 0 0.583668 0 4.231502 0 0 0.616922 0 4.227671 0 0 0.194729 0.561149 0 4.23282 0 +C C28 1 0.87876517 0.56202843 0.94045533 1 0 -0.063097 0 3.729421 0 0 -0.050832 0 3.967042 0 0 -0.054939 0 3.985702 0 0 -0.01015 -0.048424 0 3.954653 0 +C C29 1 0.12122861 0.43797682 0.05954466 1 0 -0.062795 0 3.729467 0 0 -0.050548 0 3.967091 0 0 -0.054655 0 3.985753 0 0 -0.01005 -0.048143 0 3.95471 0 +C C30 1 0.02119136 0.56105717 0.88510178 1 0 -0.073176 0 3.695242 0 0 -0.107747 0 3.947927 0 0 -0.108184 0 3.965749 0 0 -0.07422 -0.108004 0 3.937407 0 +C C31 1 0.97881050 0.43894524 0.11489861 1 0 -0.073354 0 3.695441 0 0 -0.107921 0 3.948133 0 0 -0.108357 0 3.965956 0 0 -0.074295 -0.108173 0 3.937606 0 +C C32 1 0.14181400 0.49913732 0.94275829 1 0 -0.060572 0 3.719819 0 0 -0.05164 0 3.962837 0 0 -0.053815 0 3.978678 0 0 -0.005649 -0.049688 0 3.951536 0 +C C33 1 0.85818308 0.50086131 0.05724547 1 0 -0.060517 0 3.719691 0 0 -0.051568 0 3.962717 0 0 -0.053744 0 3.978557 0 0 -0.005615 -0.049618 0 3.951408 0 +C C34 1 0.28712782 0.49393371 0.86818996 1 0 0.72316 0 3.867456 0 0 0.67164 0 4.171733 0 0 0.709872 0 4.158918 0 0 0.237956 0.645773 0 4.178808 0 +C C35 1 0.71287326 0.50606677 0.13180874 1 0 0.723326 0 3.867297 0 0 0.671734 0 4.171704 0 0 0.709957 0 4.158893 0 0 0.237949 0.645865 0 4.178777 0 +C C36 1 0.78417457 0.38467072 0.65616172 1 0 0.651617 0 3.890568 0 0 0.607135 0 4.185079 0 0 0.64129 0 4.180569 0 0 0.209706 0.583757 0 4.186865 0 +C C37 1 0.21582831 0.61532614 0.34385090 1 0 0.65128 0 3.890719 0 0 0.606782 0 4.185282 0 0 0.640941 0 4.180775 0 0 0.209597 0.583419 0 4.187038 0 +C C38 1 0.89767376 0.44196245 0.57544238 1 0 -0.05257 0 3.724529 0 0 -0.042379 0 3.963809 0 0 -0.046835 0 3.982986 0 0 -0.00012 -0.039217 0 3.950934 0 +C C39 1 0.10232448 0.55803637 0.42457423 1 0 -0.052397 0 3.724241 0 0 -0.042258 0 3.963446 0 0 -0.04672 0 3.982617 0 0 -0.000173 -0.039094 0 3.950559 0 +C C40 1 0.04525710 0.41872306 0.59934879 1 0 -0.063235 0 3.663072 0 0 -0.098462 0 3.916441 0 0 -0.097993 0 3.932718 0 0 -0.065969 -0.099116 0 3.907847 0 +C C41 1 0.95473758 0.58127766 0.40066803 1 0 -0.063463 0 3.663003 0 0 -0.098668 0 3.916493 0 0 -0.098205 0 3.932781 0 0 -0.066115 -0.099329 0 3.907897 0 +C C42 1 0.14768947 0.47841612 0.52498893 1 0 -0.047033 0 3.687658 0 0 -0.036326 0 3.926415 0 0 -0.039156 0 3.94354 0 0 0.007278 -0.034772 0 3.915971 0 +C C43 1 0.85231497 0.52157789 0.47502462 1 0 -0.046918 0 3.687629 0 0 -0.036405 0 3.926685 0 0 -0.039262 0 3.94387 0 0 0.007188 -0.034862 0 3.916238 0 +C C44 1 0.30344531 0.46982693 0.55861510 1 0 0.707753 0 3.878793 0 0 0.657593 0 4.178457 0 0 0.694425 0 4.16907 0 0 0.240342 0.631458 0 4.185317 0 +C C45 1 0.69656205 0.53016895 0.44139535 1 0 0.707698 0 3.87865 0 0 0.657548 0 4.178449 0 0 0.694369 0 4.169084 0 0 0.240319 0.631445 0 4.185259 0 +C C46 1 0.72946104 0.13380876 0.41799681 1 0 0.660183 0 3.918263 0 0 0.61372 0 4.216411 0 0 0.649093 0 4.209232 0 0 0.218012 0.58953 0 4.220061 0 +C C47 1 0.27053208 0.86619351 0.58199506 1 0 0.659981 0 3.918396 0 0 0.613651 0 4.216343 0 0 0.649013 0 4.209167 0 0 0.217888 0.589452 0 4.220021 0 +C C48 1 0.86880311 0.06445852 0.46108721 1 0 -0.065894 0 3.73168 0 0 -0.054821 0 3.970308 0 0 -0.05915 0 3.988932 0 0 -0.001468 -0.051117 0 3.957688 0 +C C49 1 0.13119342 0.93554279 0.53890442 1 0 -0.065685 0 3.731644 0 0 -0.054632 0 3.970197 0 0 -0.05894 0 3.988796 0 0 -0.001382 -0.050918 0 3.957569 0 +C C50 1 0.00205612 0.08083823 0.39484061 1 0 -0.052227 0 3.648394 0 0 -0.08532 0 3.895695 0 0 -0.084652 0 3.911643 0 0 -0.063113 -0.087717 0 3.886443 0 +C C51 1 0.99792982 0.91916774 0.60514426 1 0 -0.05237 0 3.648577 0 0 -0.085477 0 3.895905 0 0 -0.08481 0 3.911845 0 0 -0.063253 -0.087887 0 3.88667 0 +C C52 1 0.13372823 0.01697732 0.43321325 1 0 -0.048192 0 3.694751 0 0 -0.037559 0 3.934656 0 0 -0.040133 0 3.951744 0 0 0.005239 -0.034782 0 3.922456 0 +C C53 1 0.86626591 0.98302480 0.56676835 1 0 -0.048163 0 3.694942 0 0 -0.037513 0 3.93489 0 0 -0.040092 0 3.951988 0 0 0.005242 -0.034747 0 3.922713 0 +C C54 1 0.27600306 0.04467663 0.36559694 1 0 0.707998 0 3.836255 0 0 0.653282 0 4.139665 0 0 0.689383 0 4.130111 0 0 0.247314 0.628454 0 4.1452 0 +C C55 1 0.72399205 0.95532654 0.63439101 1 0 0.708038 0 3.836259 0 0 0.653189 0 4.139817 0 0 0.689303 0 4.130247 0 0 0.247264 0.628367 0 4.145369 0 +O O56 1 0.77842131 0.67851008 0.76625916 1 0 -0.649448 0 1.936629 0 0 -0.611661 0 2.174356 0 0 -0.643235 0 2.170352 0 0 -0.366247 -0.588613 0 2.175915 0 +O O57 1 0.22158381 0.32149236 0.23374281 1 0 -0.64936 0 1.936764 0 0 -0.611602 0 2.174498 0 0 -0.643177 0 2.170494 0 0 -0.366179 -0.588549 0 2.176058 0 +O O58 1 0.62294844 0.60146977 0.90899416 1 0 -0.668195 0 2.043295 0 0 -0.618564 0 2.283286 0 0 -0.648274 0 2.27689 0 0 -0.341567 -0.597979 0 2.286934 0 +O O59 1 0.37704189 0.39854310 0.09100389 1 0 -0.668233 0 2.043528 0 0 -0.618574 0 2.283426 0 0 -0.64828 0 2.277031 0 0 -0.341575 -0.597988 0 2.287072 0 +O O60 1 0.33645826 0.38679609 0.81874823 1 0 -0.721959 0 2.04956 0 0 -0.674204 0 2.311088 0 0 -0.709713 0 2.301722 0 0 -0.393099 -0.647722 0 2.316822 0 +O O61 1 0.66355290 0.61320248 0.18124973 1 0 -0.722007 0 2.049603 0 0 -0.674182 0 2.311135 0 0 -0.709689 0 2.301765 0 0 -0.393029 -0.647712 0 2.31689 0 +O O62 1 0.34172857 0.59622528 0.85081891 1 0 -0.658819 0 2.029418 0 0 -0.614791 0 2.284034 0 0 -0.647146 0 2.27322 0 0 -0.357 -0.59175 0 2.290896 0 +O O63 1 0.65827020 0.40377619 0.14918271 1 0 -0.65891 0 2.029311 0 0 -0.61489 0 2.283967 0 0 -0.647233 0 2.273148 0 0 -0.357049 -0.591847 0 2.290834 0 +O O64 1 0.65344674 0.44991165 0.67140541 1 0 -0.757552 0 2.064018 0 0 -0.710985 0 2.332191 0 0 -0.749107 0 2.326533 0 0 -0.404504 -0.683081 0 2.335731 0 +O O65 1 0.34655367 0.55008042 0.32860672 1 0 -0.757454 0 2.064285 0 0 -0.7109 0 2.332503 0 0 -0.749037 0 2.32687 0 0 -0.40443 -0.682996 0 2.33603 0 +O O66 1 0.81151661 0.27392065 0.70339472 1 0 -0.616777 0 1.902461 0 0 -0.578293 0 2.125191 0 0 -0.606321 0 2.118556 0 0 -0.345248 -0.557867 0 2.129029 0 +O O67 1 0.18847544 0.72607624 0.29662157 1 0 -0.616634 0 1.902375 0 0 -0.578149 0 2.125144 0 0 -0.606175 0 2.11851 0 0 -0.345196 -0.557727 0 2.128966 0 +O O68 1 0.33787944 0.56809254 0.60316925 1 0 -0.652224 0 2.063439 0 0 -0.610919 0 2.322359 0 0 -0.64409 0 2.316636 0 0 -0.345218 -0.586767 0 2.327481 0 +O O69 1 0.66213131 0.43190234 0.39683726 1 0 -0.652137 0 2.063203 0 0 -0.610853 0 2.322128 0 0 -0.644018 0 2.316407 0 0 -0.345214 -0.586708 0 2.327228 0 +O O70 1 0.38922425 0.36358403 0.54182678 1 0 -0.747337 0 2.051692 0 0 -0.696386 0 2.315649 0 0 -0.732892 0 2.307836 0 0 -0.391702 -0.667621 0 2.320537 0 +O O71 1 0.61078467 0.63640900 0.45818460 1 0 -0.747369 0 2.051717 0 0 -0.696398 0 2.315741 0 0 -0.732899 0 2.307927 0 0 -0.391673 -0.667656 0 2.320624 0 +O O72 1 0.62580023 0.17719265 0.49872785 1 0 -0.728572 0 2.069572 0 0 -0.680274 0 2.331804 0 0 -0.717454 0 2.326473 0 0 -0.383786 -0.653444 0 2.3345 0 +O O73 1 0.37419212 0.82280770 0.50126417 1 0 -0.728573 0 2.069582 0 0 -0.680355 0 2.33188 0 0 -0.717536 0 2.326548 0 0 -0.383825 -0.65352 0 2.33459 0 +O O74 1 0.71519805 0.14657910 0.30202802 1 0 -0.659096 0 1.930249 0 0 -0.616954 0 2.161083 0 0 -0.645346 0 2.149839 0 0 -0.351179 -0.596527 0 2.168966 0 +O O75 1 0.28479493 0.85341740 0.69796229 1 0 -0.659078 0 1.930267 0 0 -0.616967 0 2.161029 0 0 -0.645357 0 2.149789 0 0 -0.351106 -0.596541 0 2.168926 0 +O O76 1 0.32555491 0.98211043 0.26743431 1 0 -0.688151 0 1.998883 0 0 -0.631366 0 2.233701 0 0 -0.663649 0 2.222076 0 0 -0.356898 -0.608014 0 2.241118 0 +O O77 1 0.67444737 0.01788901 0.73255879 1 0 -0.688056 0 1.998929 0 0 -0.631207 0 2.233752 0 0 -0.663496 0 2.222132 0 0 -0.356772 -0.60785 0 2.241173 0 +O O78 1 0.33749293 0.13130813 0.40796731 1 0 -0.656818 0 2.029853 0 0 -0.60449 0 2.27304 0 0 -0.635972 0 2.263893 0 0 -0.314919 -0.582365 0 2.278935 0 +O O79 1 0.66249413 0.86869794 0.59202395 1 0 -0.657058 0 2.029987 0 0 -0.604625 0 2.273205 0 0 -0.636112 0 2.264047 0 0 -0.31496 -0.5825 0 2.27912 0 +O O80 1 0.60590656 0.29215585 0.92844707 1 0 -0.883509 0 1.861601 0 0 -0.839015 0 2.058287 0 0 -0.863765 0 2.028617 0 0 -0.628932 -0.820918 0 2.078265 0 +O O81 1 0.39409533 0.70783991 0.07155551 1 0 -0.883633 0 1.861558 0 0 -0.839094 0 2.058276 0 0 -0.863847 0 2.028563 0 0 -0.628907 -0.820988 0 2.078258 0 +O O82 1 0.38384470 0.13202836 0.90747408 1 0 -0.854824 0 1.813337 0 0 -0.802943 0 1.984009 0 0 -0.825843 0 1.95436 0 0 -0.600585 -0.786131 0 2.00494 0 +O O83 1 0.61615081 0.86797309 0.09252688 1 0 -0.85493 0 1.813231 0 0 -0.803013 0 1.983936 0 0 -0.825908 0 1.954252 0 0 -0.600633 -0.786196 0 2.004871 0 +O O84 1 0.32511539 0.13553735 0.65965222 1 0 -0.869209 0 1.846463 0 0 -0.82225 0 2.034561 0 0 -0.846405 0 2.002844 0 0 -0.624015 -0.804457 0 2.058132 0 +O O85 1 0.67490200 0.86444300 0.34034057 1 0 -0.869056 0 1.846297 0 0 -0.822062 0 2.034496 0 0 -0.84622 0 2.002783 0 0 -0.623937 -0.804264 0 2.058065 0 +O O86 1 0.51036404 0.87023667 0.86261660 1 0 -0.85375 0 1.901391 0 0 -0.800601 0 2.087235 0 0 -0.826309 0 2.059323 0 0 -0.580587 -0.781763 0 2.106893 0 +O O87 1 0.48963235 0.12977239 0.13738206 1 0 -0.853672 0 1.901621 0 0 -0.80053 0 2.087437 0 0 -0.82623 0 2.05953 0 0 -0.580555 -0.78169 0 2.107098 0 diff --git a/qmof_database/relaxed_structures/qmof-6adf485.cif b/qmof_database/relaxed_structures/qmof-6adf485.cif new file mode 100644 index 0000000000000000000000000000000000000000..d9e62b5236a0c798607dd48c7673c61fcdcc07ca --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6adf485.cif @@ -0,0 +1,261 @@ +# generated using pymatgen +data_Zn4H6C24S4Br4N2O13 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 19.57020171 +_cell_length_b 19.54342477 +_cell_length_c 33.15157499 +_cell_angle_alpha 79.51071548 +_cell_angle_beta 79.39012030 +_cell_angle_gamma 64.05169553 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn4H6C24S4Br4N2O13 +_chemical_formula_sum 'Zn16 H24 C96 S16 Br16 N8 O52' +_cell_volume 11132.17114919 +_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 0.05340751 0.39835106 0.48023646 1 1.324716 0 0.675277 0.981412 0 2.338475 0 +Zn Zn1 1 0.99092687 0.47625465 0.55898399 1 1.306553 0 0.663857 0.95149 0 2.37084 0 +Zn Zn2 1 0.05237849 0.56823995 0.48289167 1 1.316522 0 0.668638 0.964524 0 2.359717 0 +Zn Zn3 1 0.90395336 0.55888388 0.47487893 1 1.318558 0 0.670142 0.97071 0 2.349454 0 +Zn Zn4 1 0.69049441 0.35088847 0.27208702 1 1.320715 0 0.674274 0.979208 0 2.331154 0 +Zn Zn5 1 0.68208671 0.19842328 0.26658858 1 1.323098 0 0.675167 0.980355 0 2.343248 0 +Zn Zn6 1 0.77369645 0.26132069 0.18918420 1 1.313147 0 0.670264 0.970884 0 2.355434 0 +Zn Zn7 1 0.84812213 0.20103041 0.26960953 1 1.316058 0 0.668135 0.96123 0 2.364274 0 +Zn Zn8 1 0.27459088 0.75792213 0.68931890 1 1.316723 0 0.671855 0.970704 0 2.342453 0 +Zn Zn9 1 0.35138081 0.68994206 0.77054703 1 1.31542 0 0.669233 0.968615 0 2.362279 0 +Zn Zn10 1 0.19559110 0.84553933 0.77234991 1 1.323194 0 0.67655 0.984024 0 2.353143 0 +Zn Zn11 1 0.18509957 0.69362124 0.76597860 1 1.315484 0 0.666417 0.963895 0 2.352292 0 +Zn Zn12 1 0.55360233 0.06633179 0.98326040 1 1.318331 0 0.673008 0.970502 0 2.349636 0 +Zn Zn13 1 0.40020507 0.05319111 0.97909044 1 1.322071 0 0.676849 0.981119 0 2.345031 0 +Zn Zn14 1 0.55829271 0.89995334 0.97751783 1 1.321909 0 0.675464 0.983313 0 2.352619 0 +Zn Zn15 1 0.49268787 0.97685243 0.05986676 1 1.318062 0 0.672961 0.97156 0 2.347746 0 +H H16 1 0.45601664 0.24820717 0.33920406 1 0.116913 0 0.121711 0.147075 0 0.967844 0 +H H17 1 0.48504393 0.69557569 0.60168336 1 0.113137 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0.34251500 0.32051264 1 -1.140684 0 -0.311251 -0.539006 0 2.367178 0 +O O200 1 0.74330828 0.09817827 0.29486470 1 -1.170866 0 -0.322548 -0.556119 0 2.341019 0 +O O201 1 0.84797996 0.11146527 0.30781537 1 -1.161044 0 -0.320529 -0.548774 0 2.317985 0 +O O202 1 0.25232045 0.74717737 0.74967331 1 -1.231705 0 -0.57549 -1.028388 0 2.531525 0 +O O203 1 0.38356261 0.72490908 0.66919253 1 -1.169226 0 -0.315872 -0.536813 0 2.313791 0 +O O204 1 0.37085010 0.75336449 0.80335640 1 -1.161311 0 -0.310498 -0.537485 0 2.334393 0 +O O205 1 0.18884461 0.92595658 0.72634840 1 -1.155233 0 -0.321508 -0.552899 0 2.348688 0 +O O206 1 0.44000671 0.66124293 0.72764102 1 -1.156869 0 -0.321739 -0.549407 0 2.318198 0 +O O207 1 0.22113049 0.86595490 0.66782719 1 -1.164236 0 -0.319951 -0.547874 0 2.310968 0 +O O208 1 0.25130786 0.84857974 0.81568178 1 -1.167325 0 -0.307189 -0.534123 0 2.33377 0 +O O209 1 0.09302951 0.86211606 0.79894144 1 -1.169077 0 -0.327351 -0.552824 0 2.329546 0 +O O210 1 0.14078562 0.70145025 0.71447934 1 -1.161675 0 -0.313308 -0.541921 0 2.347422 0 +O O211 1 0.09501915 0.74259454 0.80508458 1 -1.172707 0 -0.321852 -0.556894 0 2.319595 0 +O O212 1 0.24895488 0.68145970 0.67032578 1 -1.158872 0 -0.312921 -0.541621 0 2.350639 0 +O O213 1 0.34928094 0.59892734 0.80607175 1 -1.187649 0 -0.324505 -0.564992 0 2.337889 0 +O O214 1 0.24462021 0.58919983 0.79021171 1 -1.179549 0 -0.332581 -0.564478 0 2.334111 0 +O O215 1 0.50039598 0.99873531 0.99937517 1 -1.234623 0 -0.574505 -1.033576 0 2.529982 0 +O O216 1 0.49911553 0.15594545 0.94543902 1 -1.171809 0 -0.319677 -0.545003 0 2.347828 0 +O O217 1 0.38230750 0.98295644 0.95049452 1 -1.155059 0 -0.308386 -0.534841 0 2.323701 0 +O O218 1 0.65938692 0.89394145 0.95338603 1 -1.178527 0 -0.321205 -0.549131 0 2.348728 0 +O O219 1 0.38986366 0.14461955 0.93965751 1 -1.148145 0 -0.316895 -0.542786 0 2.310299 0 +O O220 1 0.65674013 0.01176546 0.95531652 1 -1.165305 0 -0.317396 -0.539983 0 2.300646 0 +O O221 1 0.50426860 0.89507073 0.93394104 1 -1.148658 0 -0.308169 -0.534604 0 2.328722 0 +O O222 1 0.57061274 0.81125183 0.01907588 1 -1.141407 0 -0.321234 -0.553237 0 2.33529 0 +O O223 1 0.56897357 0.00406571 0.07716931 1 -1.170511 0 -0.317061 -0.546618 0 2.405293 0 +O O224 1 0.52727810 0.86751027 0.07903153 1 -1.159883 0 -0.316317 -0.537254 0 2.324174 0 +O O225 1 0.54720477 0.11184282 0.03349108 1 -1.163466 0 -0.314934 -0.541731 0 2.408606 0 +O O226 1 0.32344005 0.08488209 0.02697039 1 -1.177253 0 -0.317265 -0.541952 0 2.32276 0 +O O227 1 0.38629977 0.02931327 0.08440017 1 -1.175315 0 -0.321667 -0.551692 0 2.319027 0 diff --git a/qmof_database/relaxed_structures/qmof-6c5262d.cif b/qmof_database/relaxed_structures/qmof-6c5262d.cif new file mode 100644 index 0000000000000000000000000000000000000000..52738df527b5b03d1f6f05629470d1ab250f5054 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6c5262d.cif @@ -0,0 +1,101 @@ +# generated using pymatgen +data_NiH10C12(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.91194072 +_cell_length_b 7.91193611 +_cell_length_c 10.41169597 +_cell_angle_alpha 112.33966969 +_cell_angle_beta 112.33962975 +_cell_angle_gamma 90.00071191 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NiH10C12(NO2)2 +_chemical_formula_sum 'Ni2 H20 C24 N4 O8' +_cell_volume 549.58811747 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Ni Ni0 1 0.99997153 0.00002804 0.00000049 1 0.796008 -1.813069 1.950983 -1.491 0.797131 -1.849864 2.333221 -1.626 0.895601 -1.92069 2.259909 -1.72 0.620103 0.721998 -1.768368 2.388146 -1.529 +Ni Ni1 1 0.25002158 0.74997916 0.50000053 1 0.796625 1.812016 1.949347 1.49 0.798103 1.849473 2.330817 1.625 0.896807 1.920441 2.25706 1.72 0.620295 0.723539 1.768473 2.384914 1.529 +H H2 1 0.19629249 0.87510664 0.24999994 1 0.001027 8e-06 0.976938 0.0 0.004977 -5e-06 1.050997 0.0 0.003282 -6e-06 1.0497 0.0 0.105768 0.006588 -0.0 1.05163 0.0 +H H3 1 0.62497949 0.94627753 0.75002300 1 0.000819 7e-06 0.977174 0.0 0.004611 0.0 1.051396 0.0 0.00286 -0.0 1.050174 0.0 0.10571 0.006126 0.0 1.052153 0.0 +H H4 1 0.05372508 0.37502055 0.24997645 1 0.000826 7e-06 0.977187 0.0 0.004567 0.0 1.051469 0.0 0.002812 -0.0 1.050253 0.0 0.105717 0.006083 0.0 1.052227 0.0 +H H5 1 0.12489558 0.80370757 0.75000042 1 0.001029 7e-06 0.976924 0.0 0.004959 -5e-06 1.051007 0.0 0.003265 -6e-06 1.049709 0.0 0.105764 0.006566 -0.0 1.051653 0.0 +H H6 1 0.69347461 0.07669874 0.10135549 1 0.086831 -0.000626 0.975229 -0.002 0.094285 -0.000433 1.041066 -0.001 0.096862 -0.000302 1.038768 -0.001 0.11825 0.092266 -0.000551 1.043102 -0.001 +H H7 1 0.27485924 0.44360119 0.60146616 1 0.086568 0.000619 0.976131 0.002 0.094417 0.000428 1.04138 0.001 0.096987 0.0003 1.039118 0.001 0.118441 0.09243 0.00055 1.043304 0.001 +H H8 1 0.40785253 0.02482326 0.10144224 1 0.086285 -0.000629 0.975775 -0.002 0.093912 -0.000432 1.041447 -0.001 0.096467 -0.000301 1.039224 -0.001 0.118648 0.092006 -0.00055 1.043195 -0.001 +H H9 1 0.32670435 0.15781736 0.60135880 1 0.086788 0.000618 0.975065 0.002 0.094461 0.000427 1.040576 0.001 0.096975 0.000299 1.038417 0.001 0.118443 0.092477 0.00055 1.042459 0.001 +H H10 1 0.55639905 0.72514110 0.39853363 1 0.086566 0.000617 0.976137 0.002 0.094418 0.000428 1.041383 0.001 0.096988 0.0003 1.03912 0.001 0.118439 0.09243 0.00055 1.043309 0.001 +H H11 1 0.97517493 0.59214714 0.89855859 1 0.086249 -0.000627 0.975781 -0.002 0.093903 -0.000432 1.041425 -0.001 0.096456 -0.000301 1.039213 -0.001 0.118647 0.091998 -0.00055 1.043178 -0.001 +H H12 1 0.84218252 0.67329725 0.39864119 1 0.086764 0.000616 0.975083 0.002 0.094448 0.000427 1.040582 0.001 0.096962 0.000299 1.038424 0.001 0.118433 0.092465 0.00055 1.042465 0.001 +H H13 1 0.92330051 0.30652484 0.89864458 1 0.086834 -0.000627 0.975231 -0.002 0.094288 -0.000433 1.041074 -0.001 0.096864 -0.000302 1.038776 -0.001 0.118262 0.092268 -0.000551 1.043109 -0.001 +H H14 1 0.45442842 0.28785226 0.09728197 1 0.123817 -0.000339 0.971884 0.0 0.12947 -0.000337 1.038125 0.0 0.13465 -0.000218 1.034753 0.0 0.108684 0.125533 -0.000451 1.040887 0.0 +H H15 1 0.05960736 0.20448782 0.59740111 1 0.123201 0.000338 0.973274 0.0 0.129142 0.000337 1.039112 0.0 0.134305 0.000218 1.035754 0.0 0.109014 0.125165 0.00045 1.041853 0.0 +H H16 1 0.64282699 0.80954457 0.09734407 1 0.122934 -0.000338 0.973054 0.0 0.129605 -0.000337 1.038187 0.0 0.134771 -0.000219 1.034836 0.0 0.108882 0.125616 -0.000452 1.041025 0.0 +H H17 1 0.53794035 0.39282302 0.59733123 1 0.12387 0.000337 0.971609 0.0 0.129971 0.000334 1.037291 0.0 0.135138 0.000217 1.033905 0.0 0.109079 0.126042 0.00045 1.040068 0.0 +H H18 1 0.79551083 0.94039083 0.40259759 1 0.123203 0.000339 0.973275 0.0 0.129143 0.000337 1.039115 0.0 0.134306 0.000218 1.035758 0.0 0.109015 0.125165 0.00045 1.041859 0.0 +H H19 1 0.19045272 0.35716920 0.90265366 1 0.122937 -0.000338 0.973051 0.0 0.129624 -0.000337 1.038159 0.0 0.134797 -0.000219 1.034803 0.0 0.108882 0.125635 -0.000452 1.040998 0.0 +H H20 1 0.60717834 0.46205949 0.40266964 1 0.123845 0.000337 0.971661 0.0 0.129957 0.000334 1.037327 0.0 0.135125 0.000217 1.033941 0.0 0.109069 0.126028 0.00045 1.040105 0.0 +H H21 1 0.71214544 0.54556977 0.90271640 1 0.123848 -0.000338 0.971878 0.0 0.12949 -0.000337 1.038128 0.0 0.134672 -0.000218 1.034754 0.0 0.108677 0.12555 -0.000451 1.0409 0.0 +C C22 1 0.56576117 0.43423970 0.00000093 1 0.107576 0.007891 3.742015 0.009 0.120308 0.002751 3.965966 0.003 0.125364 0.002512 3.985189 0.003 0.015417 0.116232 0.003553 3.953903 0.004 +C C23 1 0.81590253 0.31578146 0.50002749 1 0.105811 -0.007816 3.742693 -0.009 0.119335 -0.002708 3.966267 -0.003 0.124366 -0.00249 3.985571 -0.003 0.015712 0.115313 -0.00356 3.954194 -0.004 +C C24 1 0.43412894 0.56586982 0.99999951 1 0.102713 0.008089 3.748983 0.009 0.116963 0.002851 3.971985 0.003 0.121986 0.002583 3.991279 0.003 0.014916 0.113148 0.00356 3.959716 0.004 +C C25 1 0.68421941 0.18409769 0.49997234 1 0.105745 -0.007815 3.742708 -0.009 0.119363 -0.002709 3.966204 -0.003 0.124396 -0.00249 3.985507 -0.003 0.015724 0.115339 -0.00356 3.954132 -0.004 +C C26 1 0.05694318 0.87505336 0.25002501 1 0.557302 1.8e-05 3.89772 0.0 0.4957 1.5e-05 4.217288 0.0 0.532998 0.0 4.213255 0.0 0.134075 0.469123 0.0 4.217873 0.0 +C C27 1 0.62502032 0.80692330 0.75003644 1 0.559359 -3e-06 3.896803 0.0 0.497972 7e-06 4.21612 0.0 0.535342 3e-06 4.212026 0.0 0.134941 0.471286 -2e-06 4.21697 0.0 +C C28 1 0.19307857 0.37497805 0.24996325 1 0.559342 -3e-06 3.896992 0.0 0.49798 6e-06 4.216324 0.0 0.535353 3e-06 4.212226 0.0 0.134894 0.471294 -3e-06 4.217176 0.0 +C C29 1 0.12494705 0.94305767 0.74997604 1 0.557275 2e-05 3.897704 0.0 0.49567 1.6e-05 4.217284 0.0 0.532969 0.0 4.213249 0.0 0.134065 0.469092 0.0 4.217869 0.0 +C C30 1 0.68728875 0.17926463 0.05456697 1 0.117756 0.007929 3.691187 0.01 0.08935 0.0018 3.947437 0.003 0.097768 0.002163 3.965232 0.003 0.043708 0.083098 0.00189 3.936411 0.003 +C C31 1 0.12549720 0.43735795 0.55470322 1 0.117127 -0.007863 3.690389 -0.01 0.088463 -0.001777 3.946955 -0.003 0.096838 -0.002142 3.964864 -0.003 0.04356 0.081864 -0.001888 3.93635 -0.003 +C C32 1 0.36722568 0.87547773 0.05460966 1 0.117488 0.008039 3.691702 0.01 0.088634 0.001841 3.948542 0.003 0.097028 0.002199 3.966395 0.003 0.043288 0.082122 0.001896 3.937784 0.003 +C C33 1 0.42929332 0.11722760 0.55460154 1 0.116097 -0.007819 3.691047 -0.01 0.087318 -0.001755 3.948054 -0.003 0.095686 -0.002132 3.965969 -0.003 0.042886 0.08063 -0.001892 3.93788 -0.003 +C C34 1 0.56264141 0.87450235 0.44529610 1 0.117169 -0.007856 3.690248 -0.01 0.088492 -0.001777 3.946842 -0.003 0.096868 -0.002142 3.964752 -0.003 0.043592 0.081897 -0.001888 3.936231 -0.003 +C C35 1 0.12452005 0.63277231 0.94538974 1 0.117582 0.008032 3.691702 0.01 0.088707 0.00184 3.948537 0.003 0.097094 0.002199 3.966395 0.003 0.043292 0.082199 0.001896 3.937772 0.003 +C C36 1 0.88277257 0.57070795 0.44539841 1 0.116102 -0.007812 3.691046 -0.01 0.08731 -0.001755 3.948047 -0.003 0.095677 -0.002132 3.965962 -0.003 0.042878 0.080623 -0.001892 3.937871 -0.003 +C C37 1 0.82073598 0.31271131 0.94543369 1 0.117791 0.007934 3.691238 0.01 0.089373 0.0018 3.947491 0.003 0.09779 0.002163 3.965285 0.003 0.043687 0.083121 0.00189 3.936465 0.003 +C C38 1 0.55792938 0.29792441 0.05357558 1 -0.153235 -0.007637 3.677328 -0.009 -0.169071 -0.002392 3.921193 -0.003 -0.176239 -0.002351 3.939098 -0.003 -0.078899 -0.164637 -0.002535 3.910555 -0.004 +C C39 1 0.00585425 0.30803860 0.55375141 1 -0.151165 0.007568 3.678841 0.009 -0.167741 0.00236 3.922564 0.003 -0.174942 0.002326 3.94059 0.003 -0.079225 -0.163083 0.002539 3.91166 0.004 +C C40 1 0.49559235 0.75581405 0.05366132 1 -0.150537 -0.007756 3.679693 -0.01 -0.167636 -0.002431 3.923067 -0.003 -0.174781 -0.002388 3.940973 -0.003 -0.078727 -0.163195 -0.002541 3.912306 -0.004 +C C41 1 0.54799820 0.24559151 0.55366079 1 -0.151846 0.007566 3.67677 0.009 -0.168416 0.002372 3.920886 0.003 -0.175581 0.002332 3.938841 0.003 -0.07897 -0.163937 0.002539 3.910278 0.004 +C C42 1 0.69196080 0.99414526 0.44624791 1 -0.151186 0.007563 3.678769 0.009 -0.167782 0.00236 3.922485 0.003 -0.174985 0.002326 3.940511 0.003 -0.079258 -0.163124 0.002539 3.911582 0.004 +C C43 1 0.24418282 0.50440484 0.94633659 1 -0.150557 -0.007755 3.679662 -0.01 -0.167669 -0.002431 3.923036 -0.003 -0.17482 -0.002389 3.940948 -0.003 -0.07871 -0.163228 -0.002541 3.912279 -0.004 +C C44 1 0.75440869 0.45200245 0.44633900 1 -0.151855 0.007567 3.676799 0.009 -0.168406 0.002372 3.92093 0.003 -0.175573 0.002333 3.938887 0.003 -0.07897 -0.163928 0.002539 3.910323 0.004 +C C45 1 0.70207586 0.44206881 0.94642449 1 -0.153288 -0.007642 3.677442 -0.009 -0.169104 -0.002392 3.921289 -0.003 -0.176273 -0.002351 3.939192 -0.003 -0.078879 -0.164671 -0.002535 3.91065 -0.004 +N N46 1 0.81590651 0.18409260 0.00000039 1 -0.300164 -0.051513 3.347138 -0.076 -0.253086 -0.032706 3.6312 -0.049 -0.281461 -0.027202 3.651743 -0.042 -0.333176 -0.233329 -0.036336 3.617698 -0.054 +N N47 1 0.06601170 0.56591246 0.50003249 1 -0.298411 0.051053 3.346311 0.075 -0.25129 0.03252 3.629998 0.049 -0.279864 0.027133 3.650698 0.042 -0.333027 -0.231726 0.036373 3.616549 0.054 +N N48 1 0.18399627 0.81600305 0.99999971 1 -0.298819 -0.05174 3.349151 -0.076 -0.250966 -0.032838 3.632085 -0.05 -0.279348 -0.027295 3.652711 -0.042 -0.332999 -0.231137 -0.036376 3.61853 -0.054 +N N49 1 0.43408717 0.93398760 0.49996687 1 -0.298438 0.051055 3.346254 0.075 -0.251331 0.03252 3.629968 0.049 -0.279906 0.027133 3.65067 0.042 -0.333061 -0.231768 0.036373 3.61652 0.054 +O O50 1 0.93940397 0.93752999 0.16406596 1 -0.557055 -0.047365 2.087027 -0.074 -0.527409 -0.030864 2.362204 -0.05 -0.567027 -0.023741 2.356018 -0.04 -0.307862 -0.495996 -0.036997 2.364539 -0.059 +O O51 1 0.47653015 0.68944545 0.66407378 1 -0.558036 0.04754 2.087462 0.074 -0.528897 0.030986 2.362793 0.051 -0.568596 0.023813 2.356335 0.04 -0.308438 -0.497649 0.036904 2.365138 0.059 +O O52 1 0.22450810 0.22642663 0.16399296 1 -0.557248 -0.047185 2.088116 -0.073 -0.527532 -0.030948 2.362764 -0.051 -0.567322 -0.023824 2.356497 -0.04 -0.308134 -0.49635 -0.036907 2.365135 -0.059 +O O53 1 0.18750311 0.97445351 0.66401048 1 -0.55745 0.047895 2.087785 0.075 -0.527776 0.031158 2.362821 0.051 -0.567355 0.023937 2.356549 0.04 -0.30801 -0.496253 0.036932 2.364885 0.059 +O O54 1 0.31055695 0.52346933 0.33592735 1 -0.558042 0.047543 2.087454 0.074 -0.52891 0.030987 2.362749 0.051 -0.568615 0.023813 2.3563 0.04 -0.30844 -0.497663 0.036905 2.365098 0.059 +O O55 1 0.77357485 0.77549219 0.83600715 1 -0.557281 -0.04719 2.087959 -0.073 -0.527588 -0.03095 2.362626 -0.051 -0.567382 -0.023825 2.356363 -0.04 -0.308181 -0.496404 -0.03691 2.364999 -0.059 +O O56 1 0.02554846 0.81250255 0.33599338 1 -0.557444 0.047896 2.087756 0.075 -0.527805 0.031159 2.362824 0.051 -0.567378 0.023938 2.356544 0.04 -0.308022 -0.496283 0.036933 2.364888 0.059 +O O57 1 0.06246999 0.06059540 0.83593441 1 -0.557057 -0.047363 2.087049 -0.074 -0.527406 -0.030863 2.362214 -0.05 -0.567025 -0.02374 2.35603 -0.04 -0.30787 -0.495993 -0.036996 2.36455 -0.059 diff --git a/qmof_database/relaxed_structures/qmof-6d0ce1c.cif b/qmof_database/relaxed_structures/qmof-6d0ce1c.cif new file mode 100644 index 0000000000000000000000000000000000000000..b0d5d7dc3e60ff8c25ef6228f24b7f51ebb07b7a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6d0ce1c.cif @@ -0,0 +1,131 @@ +# generated using pymatgen +data_CuH7C7NO6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.06902583 +_cell_length_b 9.06675237 +_cell_length_c 13.62480197 +_cell_angle_alpha 89.99998177 +_cell_angle_beta 89.99973072 +_cell_angle_gamma 106.92040873 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH7C7NO6 +_chemical_formula_sum 'Cu4 H28 C28 N4 O24' +_cell_volume 835.45261768 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.85000306 0.15689926 0.93585695 1 0.935076 -0.706263 1.783585 -0.538 0.920005 -0.794341 2.179903 -0.654 1.007358 -0.854166 2.111414 -0.736 0.726733 0.863717 -0.750395 2.228329 -0.598 +Cu Cu1 1 0.64999595 0.34310307 0.43585505 1 0.935095 -0.706259 1.783545 -0.538 0.920065 -0.79435 2.179885 -0.654 1.007378 -0.854169 2.111382 -0.736 0.726734 0.863754 -0.750391 2.22829 -0.598 +Cu Cu2 1 0.14999612 0.84310237 0.06414305 1 0.935128 -0.706271 1.783532 -0.538 0.920066 -0.794348 2.179875 -0.654 1.007412 -0.854172 2.111366 -0.736 0.726756 0.863788 -0.750396 2.228256 -0.598 +Cu Cu3 1 0.35000420 0.65689739 0.56414569 1 0.935117 -0.70626 1.783528 -0.538 0.920062 -0.794352 2.17991 -0.654 1.007402 -0.854168 2.111364 -0.736 0.726748 0.863756 -0.750389 2.2283 -0.598 +H H4 1 0.58864539 0.36783336 0.02190855 1 0.128272 -0.000272 0.94902 0.0 0.132356 -0.000244 1.016668 0.0 0.13548 -0.000154 1.015462 0.0 0.114654 0.12985 -0.000324 1.01805 -0.001 +H H5 1 0.91135100 0.13215976 0.52190884 1 0.12826 -0.000274 0.949043 0.0 0.132351 -0.000244 1.016682 0.0 0.13548 -0.000154 1.015462 0.0 0.114643 0.129846 -0.000324 1.018065 -0.001 +H H6 1 0.41135635 0.63216015 0.97808924 1 0.128199 -0.00027 0.949026 0.0 0.132339 -0.000244 1.016636 0.0 0.13547 -0.000154 1.015408 0.0 0.114612 0.129831 -0.000324 1.018018 -0.001 +H H7 1 0.08864775 0.86784071 0.47809115 1 0.128273 -0.000273 0.949045 0.0 0.132367 -0.000244 1.016678 0.0 0.135496 -0.000154 1.015454 0.0 0.114647 0.12986 -0.000324 1.018061 -0.001 +H H8 1 0.16559024 0.24701870 0.25930923 1 0.128543 -0.001082 0.944989 -0.001 0.134852 -0.000865 1.009541 -0.001 0.139261 -0.000571 1.005883 -0.001 0.11744 0.131522 -0.00114 1.012516 -0.001 +H H9 1 0.33440507 0.25299180 0.75930748 1 0.12841 -0.001086 0.944946 -0.001 0.134719 -0.000865 1.009496 -0.001 0.139126 -0.000571 1.005834 -0.001 0.117408 0.131389 -0.001141 1.012464 -0.001 +H H10 1 0.83441327 0.75297943 0.74069004 1 0.128484 -0.001086 0.944997 -0.001 0.13477 -0.000865 1.009575 -0.001 0.139175 -0.000571 1.005917 -0.001 0.117411 0.131443 -0.001141 1.012542 -0.001 +H H11 1 0.66558848 0.74700985 0.24069398 1 0.128431 -0.001084 0.944918 -0.001 0.134736 -0.000865 1.009464 -0.001 0.139144 -0.000571 1.005803 -0.001 0.117414 0.131407 -0.001141 1.012432 -0.001 +H H12 1 0.30191834 0.27528377 0.90544616 1 0.099356 -0.001155 0.937739 -0.002 0.10737 -0.001007 0.997856 -0.002 0.110173 -0.000699 0.995054 -0.001 0.125147 0.105003 -0.001261 1.000382 -0.002 +H H13 1 0.19807787 0.22470667 0.40544489 1 0.099374 -0.001152 0.937681 -0.002 0.107361 -0.001007 0.99783 -0.002 0.110163 -0.000699 0.995032 -0.001 0.125153 0.104998 -0.001261 1.000354 -0.002 +H H14 1 0.69808155 0.72470860 0.09455458 1 0.09938 -0.001152 0.937749 -0.002 0.107365 -0.001007 0.997885 -0.002 0.110168 -0.000699 0.995085 -0.001 0.125134 0.104998 -0.001261 1.000408 -0.002 +H H15 1 0.80192334 0.77528917 0.59455731 1 0.09935 -0.001156 0.937698 -0.002 0.107331 -0.001007 0.997857 -0.002 0.110133 -0.000699 0.995058 -0.001 0.125135 0.104967 -0.001261 1.000382 -0.002 +H H16 1 0.48525096 0.01238357 0.89390524 1 0.425818 -0.000253 0.880475 0.0 0.398958 -0.000988 0.938375 -0.001 0.412207 -0.000675 0.919761 -0.001 0.292172 0.38956 -0.001236 0.951616 -0.002 +H H17 1 0.01474925 0.48762074 0.39390731 1 0.425909 -0.000252 0.880333 0.0 0.39905 -0.000988 0.938232 -0.001 0.412298 -0.000675 0.919615 -0.001 0.292265 0.389651 -0.001235 0.951476 -0.002 +H H18 1 0.51474867 0.98761920 0.10609402 1 0.425874 -0.000254 0.880404 0.0 0.39902 -0.000987 0.938293 -0.001 0.412269 -0.000675 0.919677 -0.001 0.292213 0.389622 -0.001235 0.951535 -0.002 +H H19 1 0.98524950 0.51237973 0.60609269 1 0.42587 -0.00025 0.880393 0.0 0.399015 -0.000988 0.938286 -0.001 0.412264 -0.000675 0.919669 -0.001 0.292241 0.389616 -0.001236 0.951532 -0.002 +H H20 1 0.63090856 0.06697640 0.79814880 1 0.41523 0.000659 0.888511 0.001 0.3841 -9.6e-05 0.959509 0.0 0.397244 0.000112 0.940829 0.0 0.289976 0.374825 -0.000291 0.972709 0.0 +H H21 1 0.86909467 0.43302629 0.29815002 1 0.415234 0.000662 0.888561 0.001 0.384105 -9.6e-05 0.959516 0.0 0.397251 0.000111 0.940832 0.0 0.290011 0.374829 -0.000291 0.972718 0.0 +H H22 1 0.36909107 0.93302638 0.20185046 1 0.415212 0.00066 0.888564 0.001 0.384081 -9.6e-05 0.959543 0.0 0.397226 0.000111 0.94086 0.0 0.289995 0.374806 -0.000291 0.972743 0.0 +H H23 1 0.13090505 0.56697302 0.70184925 1 0.415236 0.000658 0.88853 0.001 0.384105 -9.6e-05 0.959509 0.0 0.397249 0.000112 0.940828 0.0 0.290011 0.374828 -0.000291 0.972711 0.0 +H H24 1 0.81828747 0.41428995 0.84507399 1 0.43035 7.8e-05 0.867776 0.0 0.40395 5.1e-05 0.92555 0.0 0.414591 5.9e-05 0.910135 0.0 0.292459 0.396328 2.1e-05 0.936554 0.0 +H H25 1 0.68171237 0.08571610 0.34507500 1 0.430382 7.9e-05 0.867738 0.0 0.403995 5.1e-05 0.925491 0.0 0.414635 5.9e-05 0.910076 0.0 0.292472 0.396374 2.1e-05 0.936493 0.0 +H H26 1 0.18171357 0.58571282 0.15492454 1 0.430382 8.2e-05 0.867734 0.0 0.403983 5e-05 0.925506 0.0 0.414623 5.9e-05 0.910092 0.0 0.292458 0.396361 2.1e-05 0.93651 0.0 +H H27 1 0.31828911 0.91428782 0.65492500 1 0.430391 7.8e-05 0.867722 0.0 0.404006 5e-05 0.925473 0.0 0.414645 5.9e-05 0.910061 0.0 0.29249 0.396385 2.1e-05 0.936475 0.0 +H H28 1 0.01948625 0.47314460 0.89885703 1 0.428348 3e-05 0.840023 0.0 0.405502 5.1e-05 0.905672 0.0 0.415019 4.3e-05 0.891808 0.0 0.300497 0.398888 3.3e-05 0.915226 0.0 +H H29 1 0.48051303 0.02685739 0.39885732 1 0.428347 2.9e-05 0.840029 0.0 0.405499 5.1e-05 0.905676 0.0 0.415016 4.4e-05 0.891813 0.0 0.300497 0.398885 3.3e-05 0.915231 0.0 +H H30 1 0.98051479 0.52685817 0.10114224 1 0.42835 2.7e-05 0.840041 0.0 0.4055 5.1e-05 0.90568 0.0 0.415017 4.3e-05 0.891817 0.0 0.300492 0.398888 3.3e-05 0.915233 0.0 +H H31 1 0.51948660 0.97314539 0.60114268 1 0.428329 2.7e-05 0.840053 0.0 0.40548 5.1e-05 0.905706 0.0 0.414997 4.3e-05 0.891842 0.0 0.300486 0.398867 3.3e-05 0.915258 0.0 +C C32 1 0.05598874 0.20372701 0.11314431 1 0.07437 0.008064 3.780388 0.004 0.074454 0.003155 4.042221 0.001 0.076287 0.004483 4.059896 0.002 0.10605 0.07378 0.001991 4.02852 0.0 +C C33 1 0.44401148 0.29627809 0.61314302 1 0.074394 0.008009 3.780627 0.004 0.074445 0.003155 4.042418 0.001 0.076279 0.004483 4.060093 0.002 0.106067 0.073771 0.00199 4.028714 0.0 +C C34 1 0.94401238 0.79627229 0.88685496 1 0.074489 0.007993 3.780356 0.004 0.074524 0.003156 4.042189 0.001 0.076357 0.004484 4.059865 0.002 0.106087 0.073849 0.001991 4.028493 0.0 +C C35 1 0.55598542 0.70372123 0.38685845 1 0.0744 0.008043 3.780623 0.004 0.074461 0.003155 4.042421 0.001 0.076292 0.004484 4.060093 0.002 0.106091 0.073787 0.00199 4.02872 0.0 +C C36 1 0.43822668 0.32370159 0.04971318 1 -0.087337 -0.009147 3.63545 -0.011 -0.112352 -0.004633 3.883788 -0.006 -0.116147 -0.003906 3.902168 -0.005 -0.060414 -0.110231 -0.005274 3.872366 -0.007 +C C37 1 0.06177101 0.17629909 0.54971285 1 -0.0874 -0.009109 3.635622 -0.011 -0.112392 -0.004633 3.883948 -0.006 -0.116184 -0.003906 3.902334 -0.005 -0.060405 -0.110271 -0.005273 3.872531 -0.007 +C C38 1 0.56177401 0.67629655 0.95028462 1 -0.087237 -0.009092 3.635521 -0.011 -0.112309 -0.004633 3.883821 -0.006 -0.116098 -0.003906 3.902199 -0.005 -0.060355 -0.110187 -0.005274 3.872399 -0.007 +C C39 1 0.93822774 0.82370138 0.45028788 1 -0.087423 -0.009131 3.635616 -0.011 -0.112396 -0.004632 3.883953 -0.006 -0.116185 -0.003906 3.902337 -0.005 -0.060409 -0.110275 -0.005273 3.872536 -0.007 +C C40 1 0.84381395 0.13414069 0.14097275 1 0.626071 0.006321 3.892889 0.005 0.575005 0.000939 4.194565 0.001 0.610354 0.000695 4.188439 0.0 0.216472 0.550501 0.001068 4.198023 0.001 +C C41 1 0.65618266 0.36587058 0.64096701 1 0.626014 0.006333 3.892824 0.005 0.574994 0.000941 4.194436 0.001 0.610329 0.000695 4.18834 0.0 0.216439 0.550487 0.001069 4.197893 0.001 +C C42 1 0.15618761 0.86585976 0.85902652 1 0.626029 0.006331 3.892922 0.005 0.57503 0.000938 4.194505 0.001 0.610372 0.000695 4.188393 0.0 0.21649 0.550524 0.001068 4.19797 0.001 +C C43 1 0.34381935 0.63413103 0.35903519 1 0.626067 0.006333 3.892844 0.005 0.575017 0.00094 4.194482 0.001 0.610365 0.000696 4.188362 0.0 0.216485 0.550511 0.00107 4.197939 0.001 +C C44 1 0.39941792 0.31685924 0.15038552 1 0.004403 -0.00014 3.669909 -0.003 0.023892 -0.001541 3.898337 -0.003 0.022378 0.000473 3.913805 -0.001 0.012685 0.024297 -0.002972 3.88897 -0.004 +C C45 1 0.10057963 0.18314347 0.65038436 1 0.004485 -0.000184 3.6699 -0.003 0.023875 -0.001538 3.898421 -0.003 0.022353 0.000474 3.913887 -0.001 0.012707 0.02428 -0.00297 3.889054 -0.004 +C C46 1 0.60058126 0.68314238 0.84961448 1 0.00443 -0.000208 3.669982 -0.003 0.023915 -0.00154 3.898401 -0.003 0.022396 0.000474 3.913868 -0.001 0.012697 0.024319 -0.002971 3.889036 -0.004 +C C47 1 0.89941912 0.81685700 0.34961638 1 0.004563 -0.000149 3.669805 -0.003 0.023887 -0.00154 3.898407 -0.003 0.022364 0.000474 3.913874 -0.001 0.012728 0.024295 -0.002971 3.889037 -0.004 +C C48 1 0.56160266 0.37071777 0.22532218 1 0.659085 0.004807 3.851467 0.005 0.614256 -4.6e-05 4.146142 0.0 0.652118 0.000275 4.137881 0.0 0.221767 0.588266 -0.000566 4.151977 0.0 +C C49 1 0.93839248 0.12928056 0.72532021 1 0.659104 0.004814 3.851394 0.005 0.614242 -4.8e-05 4.146135 0.0 0.652122 0.000274 4.137851 0.0 0.221785 0.588256 -0.000566 4.151973 0.0 +C C50 1 0.43840085 0.62928036 0.77467782 1 0.659043 0.004816 3.851404 0.005 0.614223 -4.6e-05 4.146067 0.0 0.652088 0.000274 4.137804 0.0 0.221719 0.588232 -0.000566 4.151903 0.0 +C C51 1 0.06160441 0.87071877 0.27467906 1 0.659098 0.00481 3.851448 0.005 0.614281 -4.7e-05 4.146169 0.0 0.652157 0.000275 4.137889 0.0 0.221793 0.588287 -0.000566 4.152007 0.0 +C C52 1 0.20430922 0.25484618 0.18205008 1 -0.074426 -0.004833 3.652372 -0.005 -0.109312 -0.002345 3.899265 -0.003 -0.109438 -0.00224 3.913731 -0.003 -0.058533 -0.109403 -0.00259 3.889258 -0.003 +C C53 1 0.29568607 0.24515877 0.68204622 1 -0.07432 -0.004791 3.652285 -0.005 -0.109121 -0.002346 3.899094 -0.003 -0.109241 -0.00224 3.913566 -0.003 -0.05853 -0.10922 -0.00259 3.889115 -0.003 +C C54 1 0.79569287 0.74515196 0.81795066 1 -0.074427 -0.004782 3.65248 -0.005 -0.109277 -0.002346 3.899344 -0.003 -0.109399 -0.00224 3.913817 -0.003 -0.058525 -0.10937 -0.00259 3.889344 -0.003 +C C55 1 0.70431171 0.75484286 0.31795524 1 -0.074312 -0.004822 3.652217 -0.005 -0.109079 -0.002345 3.899044 -0.003 -0.109194 -0.002241 3.913502 -0.003 -0.058506 -0.109175 -0.00259 3.889055 -0.003 +C C56 1 0.28066376 0.27132948 0.98452403 1 0.153985 0.008581 3.632846 0.005 0.124162 0.002104 3.897726 0.001 0.133256 0.004027 3.912916 0.002 0.059822 0.11824 0.000543 3.887539 -0.001 +C C57 1 0.21933289 0.22866766 0.48452345 1 0.154026 0.008524 3.632766 0.005 0.124231 0.002104 3.897628 0.001 0.133321 0.004026 3.91282 0.002 0.059837 0.118308 0.000543 3.887442 -0.001 +C C58 1 0.71933596 0.72866983 0.01547523 1 0.153897 0.008502 3.632913 0.005 0.124103 0.002105 3.897788 0.001 0.133196 0.004027 3.91298 0.002 0.05982 0.118185 0.000544 3.887593 -0.001 +C C59 1 0.78066779 0.77133048 0.51547875 1 0.153994 0.008566 3.632777 0.005 0.12421 0.002105 3.897641 0.001 0.133298 0.004027 3.912837 0.002 0.05981 0.118286 0.000543 3.887458 -0.001 +N N60 1 0.09399962 0.21336642 0.01591936 1 -0.323554 -0.073705 3.37709 -0.097 -0.294587 -0.051535 3.693017 -0.073 -0.322969 -0.040962 3.711833 -0.062 -0.346678 -0.276868 -0.057665 3.679486 -0.077 +N N61 1 0.40599981 0.28663435 0.51591743 1 -0.323589 -0.073672 3.377162 -0.097 -0.294638 -0.051534 3.693098 -0.073 -0.323007 -0.040961 3.711895 -0.062 -0.346666 -0.276909 -0.057663 3.679553 -0.077 +N N62 1 0.90600486 0.78663055 0.98408137 1 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-0.113 -0.592543 -0.048862 2.42259 -0.076 -0.63659 -0.035202 2.414614 -0.059 -0.324462 -0.562794 -0.05851 2.4279 -0.085 +O O73 1 0.99910338 0.15886418 0.81410161 1 -0.615032 -0.079848 2.123834 -0.113 -0.592547 -0.04886 2.422518 -0.076 -0.636613 -0.035201 2.41455 -0.059 -0.324488 -0.562787 -0.058506 2.427803 -0.085 +O O74 1 0.49910752 0.65886194 0.68589847 1 -0.614982 -0.079847 2.123839 -0.113 -0.592527 -0.04886 2.422545 -0.076 -0.636583 -0.035201 2.414568 -0.059 -0.32443 -0.562778 -0.058509 2.427851 -0.085 +O O75 1 0.00089202 0.84113863 0.18589913 1 -0.615028 -0.07984 2.123819 -0.113 -0.59257 -0.048856 2.42252 -0.076 -0.636629 -0.035198 2.414543 -0.059 -0.324477 -0.562826 -0.058504 2.427831 -0.085 +O O76 1 0.73643661 0.43644485 0.19814505 1 -0.603622 0.001009 1.955811 0.0 -0.551161 0.0008 2.173381 0.0 -0.576874 0.001359 2.164174 0.001 -0.30011 -0.533926 0.00025 2.179801 -0.001 +O O77 1 0.76356198 0.06355815 0.69814572 1 -0.603636 0.001008 1.955902 0.0 -0.551145 0.000803 2.173482 0.0 -0.576862 0.001361 2.164269 0.001 -0.300104 -0.533916 0.000251 2.179903 -0.001 +O O78 1 0.26356831 0.56355327 0.80185348 1 -0.603623 0.001004 1.95583 0.0 -0.551151 0.0008 2.173369 0.0 -0.576865 0.001359 2.164163 0.001 -0.3001 -0.533917 0.00025 2.17979 -0.001 +O O79 1 0.23643386 0.93644580 0.30185574 1 -0.603648 0.001009 1.955894 0.0 -0.551161 0.000801 2.173439 0.0 -0.576878 0.001359 2.164228 0.001 -0.300128 -0.533929 0.00025 2.179862 -0.001 +O O80 1 0.59855305 0.09649371 0.86613368 1 -0.800291 -0.064389 1.987327 -0.09 -0.766623 -0.04411 2.215369 -0.065 -0.80107 -0.033798 2.176673 -0.054 -0.587045 -0.743225 -0.050831 2.242281 -0.071 +O O81 1 0.90144605 0.40351459 0.36613482 1 -0.800411 -0.06439 1.987312 -0.09 -0.766749 -0.044108 2.21532 -0.065 -0.801182 -0.033797 2.176616 -0.054 -0.587173 -0.743345 -0.050828 2.242231 -0.071 +O O82 1 0.40144605 0.90351138 0.13386632 1 -0.800339 -0.064384 1.987348 -0.09 -0.766665 -0.044108 2.215338 -0.065 -0.801118 -0.033796 2.176655 -0.054 -0.587099 -0.743271 -0.050829 2.242249 -0.071 +O O83 1 0.09855172 0.59648704 0.63386518 1 -0.800364 -0.064386 1.987309 -0.09 -0.766702 -0.044107 2.215329 -0.065 -0.801141 -0.033796 2.176619 -0.054 -0.587149 -0.743298 -0.050827 2.242232 -0.071 +O O84 1 0.87950529 0.42017560 0.91061175 1 -0.831546 0.000962 1.816063 0.0 -0.78851 0.000496 1.997315 -0.001 -0.810069 0.000886 1.966396 0.0 -0.592115 -0.773246 0.000144 2.018281 -0.001 +O O85 1 0.62049310 0.07982450 0.41061291 1 -0.83159 0.000958 1.816073 0.0 -0.788542 0.000496 1.997293 -0.001 -0.810099 0.000887 1.966373 0.0 -0.592116 -0.77327 0.000143 2.018251 -0.001 +O O86 1 0.12049390 0.57982603 0.08938751 1 -0.831603 0.000958 1.81609 0.0 -0.788542 0.000496 1.997304 -0.001 -0.8101 0.000887 1.96638 0.0 -0.592111 -0.773278 0.000143 2.018262 -0.001 +O O87 1 0.37950847 0.92017596 0.58938709 1 -0.831591 0.000964 1.816077 0.0 -0.78854 0.000496 1.997301 -0.001 -0.8101 0.000886 1.966378 0.0 -0.592126 -0.77327 0.000143 2.018258 -0.001 diff --git a/qmof_database/relaxed_structures/qmof-6ebffae.cif b/qmof_database/relaxed_structures/qmof-6ebffae.cif new file mode 100644 index 0000000000000000000000000000000000000000..28683e65a002b7408248740357ceac7e49ec09f2 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6ebffae.cif @@ -0,0 +1,125 @@ +# generated using pymatgen +data_CoH14C14(N2O)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.74406519 +_cell_length_b 8.86128404 +_cell_length_c 12.99950990 +_cell_angle_alpha 90.00103458 +_cell_angle_beta 89.99945836 +_cell_angle_gamma 97.70289993 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH14C14(N2O)4 +_chemical_formula_sum 'Co2 H28 C28 N16 O8' +_cell_volume 884.00751330 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Co Co0 1 0.99999873 0.99999825 0.00000073 1 1.189186 -2.86915 2.068743 -2.631 1.168493 -2.849343 2.484893 -2.67 1.227149 -2.884709 2.412923 -2.734 0.72256 1.119627 -2.812855 2.539434 -2.604 +Co Co1 1 0.00000159 0.50000051 0.49999775 1 1.189221 -2.869177 2.068248 -2.631 1.1685 -2.849412 2.484364 -2.67 1.227158 -2.88476 2.412402 -2.734 0.722582 1.119625 -2.812936 2.538897 -2.604 +H H2 1 0.65198608 0.93553493 0.95884035 1 0.417205 -0.000191 0.890438 -0.001 0.385209 -0.00043 0.956185 -0.001 0.39641 -0.000222 0.940258 -0.001 0.290745 0.377141 -0.000645 0.96752 -0.001 +H H3 1 0.34802918 0.56447145 0.45884195 1 0.417095 -0.000192 0.89057 -0.001 0.385058 -0.000431 0.956376 -0.001 0.396265 -0.000222 0.940441 -0.001 0.290658 0.376981 -0.000646 0.967723 -0.001 +H H4 1 0.34801553 0.06446371 0.04115961 1 0.417236 -0.000191 0.890395 -0.001 0.385229 -0.00043 0.956167 -0.001 0.39643 -0.000221 0.940241 -0.001 0.29074 0.377161 -0.000645 0.967505 -0.001 +H H5 1 0.65197176 0.43553173 0.54115802 1 0.417106 -0.000191 0.890542 -0.001 0.385069 -0.000431 0.956351 -0.001 0.396274 -0.000222 0.94042 -0.001 0.290668 0.376993 -0.000646 0.967695 -0.001 +H H6 1 0.66834251 0.05439282 0.05360307 1 0.421132 -0.000358 0.884086 -0.001 0.388541 -0.000593 0.950212 -0.001 0.400221 -0.000371 0.93368 -0.001 0.289153 0.380056 -0.0008 0.962102 -0.002 +H H7 1 0.33164529 0.44558925 0.55360242 1 0.42111 -0.000358 0.884079 -0.001 0.388496 -0.000593 0.950238 -0.001 0.400182 -0.000371 0.933695 -0.001 0.289165 0.380002 -0.0008 0.962138 -0.002 +H H8 1 0.33165247 0.94560461 0.94639766 1 0.421149 -0.000357 0.884078 -0.001 0.388565 -0.000593 0.950189 -0.001 0.400246 -0.000371 0.933656 -0.001 0.289196 0.380076 -0.0008 0.962083 -0.002 +H H9 1 0.66835274 0.55441162 0.44639832 1 0.421124 -0.000357 0.884061 -0.001 0.388518 -0.000593 0.950204 -0.001 0.400205 -0.000371 0.933661 -0.001 0.289163 0.380025 -0.0008 0.962102 -0.002 +H H10 1 0.52227918 0.77231770 0.50496011 1 0.301126 2e-06 0.918969 0.0 0.279102 -1.2e-05 0.981963 0.0 0.288003 -7e-06 0.975212 0.0 0.315817 0.272886 -1.8e-05 0.986644 0.0 +H H11 1 0.47773884 0.72768819 0.00495721 1 0.301274 1e-06 0.918554 0.0 0.2792 -1.2e-05 0.981633 0.0 0.288103 -7e-06 0.97488 0.0 0.315823 0.27298 -1.8e-05 0.986325 0.0 +H H12 1 0.47772678 0.22768440 0.49504063 1 0.30115 2e-06 0.918893 0.0 0.279088 -1.2e-05 0.981938 0.0 0.28799 -7e-06 0.975186 0.0 0.315814 0.272871 -1.8e-05 0.986613 0.0 +H H13 1 0.52225986 0.27230815 0.99504199 1 0.301259 2e-06 0.918577 0.0 0.279159 -1.2e-05 0.981684 0.0 0.28806 -7e-06 0.974933 0.0 0.315827 0.272945 -1.8e-05 0.986369 0.0 +H H14 1 0.26022752 0.84102130 0.56984291 1 0.097932 4.9e-05 0.951682 0.0 0.104808 5.3e-05 1.018219 0.0 0.107336 8.5e-05 1.015412 0.0 0.124948 0.103109 3e-05 1.019928 0.0 +H H15 1 0.73976894 0.65895843 0.06984699 1 0.098008 5e-05 0.95166 0.0 0.104812 5.3e-05 1.018279 0.0 0.107345 8.5e-05 1.015463 0.0 0.124927 0.103115 2.8e-05 1.019991 0.0 +H H16 1 0.73977471 0.15898190 0.43015552 1 0.097953 5e-05 0.951596 0.0 0.104803 5.3e-05 1.01817 0.0 0.107331 8.5e-05 1.015363 0.0 0.124955 0.103101 3e-05 1.019876 0.0 +H H17 1 0.26022733 0.34103901 0.93015375 1 0.097942 4.9e-05 0.951708 0.0 0.104786 5.3e-05 1.01829 0.0 0.107319 8.5e-05 1.015476 0.0 0.124918 0.10309 2.8e-05 1.020003 0.0 +H H18 1 0.23007086 0.88033277 0.75975580 1 0.127343 0.000247 0.964359 0.0 0.138118 0.000185 1.02197 0.0 0.140716 0.000166 1.022802 0.0 0.111166 0.136337 0.000217 1.021673 0.0 +H H19 1 0.76992290 0.61967028 0.25975688 1 0.127406 0.000247 0.964365 0.0 0.138186 0.000185 1.02197 0.0 0.140782 0.000166 1.022806 0.0 0.111187 0.136404 0.000217 1.021667 0.0 +H H20 1 0.76993026 0.11966246 0.24024340 1 0.127361 0.000244 0.964306 0.0 0.138127 0.000185 1.021922 0.0 0.140725 0.000166 1.022753 0.0 0.111156 0.136345 0.000217 1.021625 0.0 +H H21 1 0.23007514 0.38033059 0.74024386 1 0.127353 0.00025 0.964407 0.0 0.13813 0.000185 1.022023 0.0 0.140727 0.000166 1.022856 0.0 0.111175 0.136348 0.000217 1.02172 0.0 +H H22 1 0.75805737 0.77847855 0.79552130 1 0.12315 0.000286 0.971364 0.0 0.133255 0.000219 1.030254 0.0 0.135552 0.000195 1.031365 0.0 0.108894 0.131688 0.000244 1.029777 0.0 +H H23 1 0.24192088 0.72151030 0.29551408 1 0.12324 0.000285 0.971213 0.0 0.133228 0.000219 1.030221 0.0 0.135528 0.000196 1.031338 0.0 0.108883 0.131663 0.000245 1.029733 0.0 +H H24 1 0.24194568 0.22152125 0.20448021 1 0.123193 0.000287 0.971314 0.0 0.13329 0.000219 1.030211 0.0 0.13559 0.000195 1.031327 0.0 0.108911 0.131723 0.000244 1.029734 0.0 +H H25 1 0.75807586 0.27849056 0.70448589 1 0.123271 0.000287 0.971217 0.0 0.133281 0.000219 1.030196 0.0 0.135581 0.000196 1.031311 0.0 0.108886 0.131711 0.000245 1.029707 0.0 +H H26 1 0.77039914 0.74764202 0.60324072 1 0.100607 0.000251 0.951596 0.0 0.106707 0.000211 1.020019 0.0 0.109117 0.000226 1.01739 0.0 0.126731 0.105104 0.000193 1.021534 0.0 +H H27 1 0.22960182 0.75234643 0.10323554 1 0.100631 0.000249 0.951643 0.0 0.106732 0.000211 1.020054 0.0 0.10914 0.000226 1.017424 0.0 0.1267 0.105131 0.000192 1.021567 0.0 +H H28 1 0.22960325 0.25236231 0.39676078 1 0.10065 0.000247 0.951513 0.0 0.106712 0.000211 1.019979 0.0 0.109121 0.000226 1.01735 0.0 0.126741 0.105107 0.000193 1.021491 0.0 +H H29 1 0.77039559 0.24764989 0.89676366 1 0.100626 0.000252 0.951641 0.0 0.106742 0.000211 1.020027 0.0 0.109153 0.000226 1.017396 0.0 0.12671 0.105133 0.000192 1.02157 0.0 +C C30 1 0.00063854 0.55482142 0.74675897 1 0.490811 0.021291 3.991185 0.011 0.461038 0.004074 4.282989 -0.002 0.487867 0.00423 4.293679 -0.001 0.302584 0.441553 0.004044 4.275803 -0.002 +C C31 1 0.99941299 0.94517747 0.24673888 1 0.491205 0.021288 3.990937 0.011 0.461478 0.004078 4.282702 -0.002 0.488305 0.004229 4.293382 -0.001 0.302777 0.441984 0.004045 4.275529 -0.002 +C C32 1 0.99936048 0.44517719 0.25323792 1 0.490879 0.021293 3.99114 0.011 0.461078 0.004076 4.282934 -0.002 0.487908 0.004227 4.293626 -0.001 0.302623 0.441591 0.004045 4.275742 -0.002 +C C33 1 0.00058861 0.05482117 0.75326263 1 0.491462 0.021304 3.990771 0.011 0.461711 0.004074 4.282547 -0.002 0.488542 0.004225 4.293224 -0.001 0.302859 0.442215 0.004044 4.275369 -0.002 +C C34 1 0.99756377 0.67049458 0.90418328 1 0.500587 0.009993 3.98042 0.002 0.46998 -0.002028 4.269829 -0.008 0.498462 -0.001968 4.276654 -0.007 0.303687 0.449429 -0.001863 4.265582 -0.008 +C C35 1 0.00246525 0.82950170 0.40416644 1 0.500938 0.010003 3.980994 0.002 0.470306 -0.00201 4.270425 -0.008 0.498782 -0.001953 4.27725 -0.007 0.303804 0.44974 -0.001846 4.266164 -0.008 +C C36 1 0.00243928 0.32950521 0.09581361 1 0.500537 0.009994 3.980402 0.002 0.469893 -0.002027 4.269822 -0.008 0.498373 -0.001969 4.276652 -0.007 0.303616 0.449344 -0.001865 4.265579 -0.008 +C C37 1 0.99753404 0.17050828 0.59583660 1 0.501093 0.010022 3.980761 0.002 0.470427 -0.00201 4.270212 -0.008 0.498907 -0.001951 4.277029 -0.007 0.303855 0.449857 -0.001842 4.265948 -0.008 +C C38 1 0.36691539 0.83340634 0.62339230 1 0.160264 8.1e-05 3.674636 0.0 0.118095 2.3e-05 3.933309 0.0 0.130271 7.6e-05 3.948024 0.0 0.053322 0.110378 -4e-05 3.922871 0.0 +C C39 1 0.63308684 0.66659392 0.12339240 1 0.160144 8.1e-05 3.674561 0.0 0.118025 2.3e-05 3.933231 0.0 0.1302 7.7e-05 3.947943 0.0 0.053295 0.110304 -4.1e-05 3.922806 0.0 +C C40 1 0.63308605 0.16659117 0.37660766 1 0.160286 8.3e-05 3.674538 0.0 0.118126 2.3e-05 3.93322 0.0 0.1303 7.6e-05 3.947937 0.0 0.053276 0.110411 -4e-05 3.922776 0.0 +C C41 1 0.36690927 0.33340238 0.87660834 1 0.16022 8e-05 3.674604 0.0 0.118074 2.3e-05 3.933255 0.0 0.130244 7.6e-05 3.947972 0.0 0.05333 0.110352 -4.1e-05 3.922835 0.0 +C C42 1 0.35118645 0.85181885 0.72758179 1 -0.256061 1e-06 3.691104 0.0 -0.273586 3.2e-05 3.946726 0.0 -0.288008 7.2e-05 3.967548 0.0 -0.102202 -0.264746 -3e-05 3.933671 0.0 +C C43 1 0.64880974 0.64817900 0.22758693 1 -0.256244 -0.0 3.691024 0.0 -0.273794 3.3e-05 3.946634 0.0 -0.288214 7.5e-05 3.967455 0.0 -0.102235 -0.26495 -3.1e-05 3.933573 0.0 +C C44 1 0.64881515 0.14817979 0.27241818 1 -0.256153 3e-06 3.691123 0.0 -0.27367 3.3e-05 3.94675 0.0 -0.288098 7.6e-05 3.967566 0.0 -0.102185 -0.26483 -3.1e-05 3.933697 0.0 +C C45 1 0.35118653 0.35181844 0.77241381 1 -0.256222 -3e-06 3.691103 0.0 -0.273753 3.3e-05 3.946757 0.0 -0.288171 7.3e-05 3.967576 0.0 -0.102273 -0.264909 -3.1e-05 3.933696 0.0 +C C46 1 0.49150077 0.83076071 0.79470305 1 0.435241 8.9e-05 3.868237 0.0 0.4141 -0.000137 4.132895 0.0 0.437084 -7.8e-05 4.14169 0.0 0.109134 0.399054 -0.000212 4.126616 0.0 +C C47 1 0.50848989 0.66924304 0.29470226 1 0.435226 8.2e-05 3.868268 0.0 0.414146 -0.000136 4.132842 0.0 0.437121 -7.7e-05 4.141648 0.0 0.109122 0.399117 -0.000212 4.126538 0.0 +C C48 1 0.50849809 0.16923676 0.20529768 1 0.435293 8.4e-05 3.868221 0.0 0.414167 -0.000136 4.132849 0.0 0.437168 -8e-05 4.141612 0.0 0.109138 0.399121 -0.000212 4.126581 0.0 +C C49 1 0.49150654 0.33075554 0.70529925 1 0.435348 8.8e-05 3.868132 0.0 0.414179 -0.000137 4.132831 0.0 0.437157 -7.8e-05 4.141632 0.0 0.109156 0.39915 -0.000212 4.126522 0.0 +C C50 1 0.64649645 0.79313539 0.74758525 1 -0.258396 -6.9e-05 3.697765 0.0 -0.274917 6e-06 3.951663 0.0 -0.289475 5.5e-05 3.973069 0.0 -0.104371 -0.265933 -0.000106 3.938388 0.0 +C C51 1 0.35349478 0.70685714 0.24758882 1 -0.258274 -6.8e-05 3.697329 0.0 -0.274701 6e-06 3.951225 0.0 -0.289267 5.5e-05 3.972644 0.0 -0.104227 -0.265711 -0.000106 3.937938 0.0 +C C52 1 0.35350629 0.20686213 0.25241626 1 -0.258452 -6.6e-05 3.697787 0.0 -0.274963 6e-06 3.951667 0.0 -0.289534 5.8e-05 3.973073 0.0 -0.104373 -0.26598 -0.000106 3.938396 0.0 +C C53 1 0.64650118 0.29313802 0.75241115 1 -0.258479 -6.9e-05 3.697386 0.0 -0.274893 6e-06 3.951329 0.0 -0.28946 5.4e-05 3.972743 0.0 -0.104313 -0.265901 -0.000106 3.938035 0.0 +C C54 1 0.65599773 0.77807919 0.64274886 1 0.153763 0.000157 3.669737 0.0 0.113004 2e-06 3.925135 0.0 0.124966 5.6e-05 3.94065 0.0 0.051638 0.105266 -2.8e-05 3.914443 0.0 +C C55 1 0.34400096 0.72192598 0.14274192 1 0.153441 0.000161 3.669654 0.0 0.112702 2e-06 3.924997 0.0 0.124665 5.7e-05 3.940512 0.0 0.051592 0.10496 -2.9e-05 3.914324 0.0 +C C56 1 0.34400434 0.22192286 0.35725265 1 0.153719 0.000161 3.669698 0.0 0.112984 1e-06 3.925097 0.0 0.124947 5.3e-05 3.940613 0.0 0.051614 0.105247 -2.8e-05 3.914402 0.0 +C C57 1 0.65599515 0.27807032 0.85725805 1 0.153557 0.000156 3.669577 0.0 0.112797 2e-06 3.924953 0.0 0.124761 5.6e-05 3.940465 0.0 0.051598 0.105052 -2.9e-05 3.914272 0.0 +N N58 1 0.98856589 0.53837987 0.65699228 1 -0.598753 -0.033263 2.916139 -0.057 -0.580391 -0.023946 3.212568 -0.037 -0.604201 -0.020258 3.213371 -0.031 -0.376754 -0.562718 -0.027701 3.212223 -0.042 +N N59 1 0.01148885 0.96163081 0.15697419 1 -0.598946 -0.033262 2.916346 -0.057 -0.580569 -0.023946 3.212713 -0.037 -0.604381 -0.020255 3.213509 -0.031 -0.376854 -0.562908 -0.027701 3.212373 -0.042 +N N60 1 0.01143344 0.46162102 0.34300384 1 -0.598793 -0.033264 2.916223 -0.057 -0.580449 -0.023945 3.212703 -0.037 -0.604245 -0.020254 3.213475 -0.031 -0.376803 -0.562777 -0.027701 3.212356 -0.042 +N N61 1 0.98850111 0.03836770 0.84303117 1 -0.599153 -0.033273 2.916183 -0.057 -0.580776 -0.023947 3.212574 -0.037 -0.604592 -0.020259 3.213366 -0.031 -0.376944 -0.563112 -0.027705 3.21223 -0.042 +N N62 1 0.97863968 0.76783726 0.96359548 1 -0.60614 -0.024958 2.888676 -0.046 -0.588189 -0.018445 3.18087 -0.029 -0.61063 -0.014053 3.17759 -0.023 -0.381291 -0.57218 -0.022964 3.184228 -0.035 +N N63 1 0.02134386 0.73215521 0.46356488 1 -0.606216 -0.024959 2.889341 -0.046 -0.588195 -0.018452 3.181444 -0.029 -0.610631 -0.014061 3.178164 -0.023 -0.381264 -0.572177 -0.022967 3.184785 -0.035 +N N64 1 0.02136451 0.23216141 0.03640295 1 -0.606079 -0.024958 2.888653 -0.046 -0.588127 -0.018443 3.180858 -0.029 -0.610569 -0.01405 3.17758 -0.023 -0.381256 -0.572116 -0.022963 3.184216 -0.035 +N N65 1 0.97866304 0.26785373 0.53643663 1 -0.606269 -0.024964 2.889251 -0.046 -0.588236 -0.018451 3.181348 -0.029 -0.610672 -0.014065 3.178064 -0.023 -0.381292 -0.572223 -0.022969 3.184686 -0.035 +N N66 1 0.01896813 0.55623043 0.84595114 1 -0.459528 -0.003366 3.274711 -0.009 -0.413364 -0.002189 3.537067 -0.005 -0.438036 -0.001093 3.540643 -0.003 -0.311311 -0.395384 -0.003451 3.534034 -0.007 +N N67 1 0.98109049 0.94377633 0.34592804 1 -0.46004 -0.003359 3.274814 -0.009 -0.413905 -0.002186 3.537219 -0.005 -0.438573 -0.001094 3.54078 -0.003 -0.311587 -0.395931 -0.003446 3.534195 -0.007 +N N68 1 0.98102975 0.44376930 0.15404652 1 -0.459559 -0.003364 3.274633 -0.009 -0.413328 -0.002192 3.536948 -0.005 -0.438002 -0.001096 3.540525 -0.003 -0.311277 -0.395351 -0.003451 3.533917 -0.007 +N N69 1 0.01891383 0.05623257 0.65407655 1 -0.460211 -0.003366 3.274877 -0.009 -0.414028 -0.002185 3.53727 -0.005 -0.438698 -0.001085 3.540826 -0.003 -0.311604 -0.396056 -0.003447 3.534247 -0.007 +N N70 1 0.51793682 0.79867021 0.58248784 1 -0.257844 -0.000192 3.472196 0.0 -0.186032 -0.000207 3.699731 0.0 -0.203733 -0.000122 3.712966 0.0 -0.369462 -0.174262 -0.000325 3.69057 0.0 +N N71 1 0.48207053 0.70133379 0.08249455 1 -0.257619 -0.000192 3.472105 0.0 -0.185785 -0.000207 3.699617 0.0 -0.203482 -0.000123 3.712856 0.0 -0.369342 -0.174016 -0.000326 3.690468 0.0 +N N72 1 0.48206526 0.20133185 0.41751290 1 -0.257831 -0.000194 3.472137 0.0 -0.185976 -0.000207 3.699658 0.0 -0.203675 -0.000122 3.712892 0.0 -0.369405 -0.174203 -0.000325 3.690488 0.0 +N N73 1 0.51792719 0.29866481 0.91750619 1 -0.257679 -0.000194 3.47208 0.0 -0.185816 -0.000207 3.699633 0.0 -0.203512 -0.000123 3.712875 0.0 -0.369354 -0.174052 -0.000326 3.690486 0.0 +O O74 1 0.73445493 0.98855943 0.01014937 1 -0.856464 -0.034267 2.008401 -0.062 -0.823053 -0.031191 2.236489 -0.051 -0.853413 -0.024056 2.201501 -0.04 -0.582981 -0.797927 -0.038668 2.260459 -0.062 +O O75 1 0.26553417 0.51141554 0.51013448 1 -0.856367 -0.034275 2.008524 -0.062 -0.822859 -0.031196 2.236637 -0.051 -0.853227 -0.024059 2.201637 -0.04 -0.582898 -0.797754 -0.03868 2.26067 -0.062 +O O76 1 0.26554601 0.01144375 0.98984598 1 -0.856462 -0.034265 2.008336 -0.062 -0.823033 -0.031188 2.236378 -0.051 -0.853384 -0.024053 2.201374 -0.04 -0.58299 -0.797901 -0.038665 2.26034 -0.062 +O O77 1 0.73446484 0.48858307 0.48986318 1 -0.856378 -0.034274 2.008475 -0.062 -0.822876 -0.031194 2.236584 -0.051 -0.853243 -0.024057 2.201584 -0.04 -0.582895 -0.797774 -0.038676 2.260614 -0.062 +O O78 1 0.47853944 0.84545034 0.89385000 1 -0.630618 -0.001207 2.045499 -0.002 -0.55676 -0.000947 2.248944 -0.002 -0.582179 -0.000571 2.241117 -0.001 -0.320746 -0.538724 -0.001432 2.253462 -0.002 +O O79 1 0.52144871 0.65457594 0.39385125 1 -0.630586 -0.001206 2.045398 -0.002 -0.556744 -0.000947 2.248834 -0.002 -0.582163 -0.000572 2.241002 -0.001 -0.320803 -0.538698 -0.001432 2.253346 -0.002 +O O80 1 0.52145733 0.15454142 0.10615073 1 -0.63068 -0.001204 2.045498 -0.002 -0.556815 -0.000948 2.248941 -0.002 -0.582236 -0.000572 2.241102 -0.001 -0.320769 -0.538778 -0.001433 2.253465 -0.002 +O O81 1 0.47854866 0.34542947 0.60615026 1 -0.630557 -0.001208 2.045231 -0.002 -0.556669 -0.000947 2.248705 -0.002 -0.58209 -0.000571 2.240877 -0.001 -0.320757 -0.538622 -0.001432 2.253211 -0.002 diff --git a/qmof_database/relaxed_structures/qmof-73d7445.cif b/qmof_database/relaxed_structures/qmof-73d7445.cif new file mode 100644 index 0000000000000000000000000000000000000000..4c4f38f6fdff17d10c54b1a6c4b1033a41fad591 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-73d7445.cif @@ -0,0 +1,125 @@ +# generated using pymatgen +data_ZnPH15C14(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.52909623 +_cell_length_b 9.76647296 +_cell_length_c 10.53150227 +_cell_angle_alpha 82.47031900 +_cell_angle_beta 74.78351771 +_cell_angle_gamma 69.01405202 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnPH15C14(NO)4 +_chemical_formula_sum 'Zn2 P2 H30 C28 N8 O8' +_cell_volume 789.69088268 +_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 0.88252261 0.56611418 0.17303973 1 0 1.045737 0 1.944041 0 0 0.865699 0 2.426331 0 0 0.906136 0 2.372244 0 0 0.712823 0.837084 0 2.463906 0 +Zn Zn1 1 0.11748113 0.43388340 0.82696328 1 0 1.045658 0 1.944174 0 0 0.865612 0 2.426429 0 0 0.906052 0 2.372354 0 0 0.712813 0.837001 0 2.464009 0 +P P2 1 0.72352316 0.52844254 0.95497113 1 0 1.713191 0 4.967016 0 0 1.528559 0 5.495464 0 0 1.585362 0 5.442988 0 0 0.375741 1.488621 0 5.531265 0 +P P3 1 0.27647650 0.47155614 0.04503260 1 0 1.71312 0 4.967092 0 0 1.528516 0 5.495513 0 0 1.585339 0 5.442938 0 0 0.37575 1.488577 0 5.531324 0 +H H4 1 0.58552329 0.36828747 0.96072415 1 0 0.434521 0 0.880487 0 0 0.398522 0 0.951518 0 0 0.410833 0 0.934123 0 0 0.292179 0.389933 0 0.963619 0 +H H5 1 0.41447802 0.63171011 0.03927937 1 0 0.434553 0 0.880437 0 0 0.398553 0 0.951471 0 0 0.410862 0 0.934079 0 0 0.292201 0.389965 0 0.96357 0 +H H6 1 0.76544093 0.21649182 0.43745152 1 0 0.094054 0 0.957565 0 0 0.107259 0 1.012609 0 0 0.109901 0 1.011928 0 0 0.103632 0.105726 0 1.012581 0 +H H7 1 0.23456012 0.78351558 0.56254603 1 0 0.09403 0 0.957593 0 0 0.107201 0 1.012678 0 0 0.109868 0 1.011965 0 0 0.103588 0.105668 0 1.012651 0 +H H8 1 0.65257015 0.01889981 0.42617140 1 0 0.081617 0 0.969294 0 0 0.091372 0 1.034045 0 0 0.093745 0 1.033665 0 0 0.096285 0.090215 0 1.033287 0 +H H9 1 0.34742884 0.98110972 0.57382155 1 0 0.081602 0 0.969247 0 0 0.091363 0 1.03399 0 0 0.093735 0 1.033608 0 0 0.096282 0.090204 0 1.033232 0 +H H10 1 0.64744002 0.83023654 0.61181523 1 0 0.084379 0 0.966894 0 0 0.094645 0 1.029447 0 0 0.096971 0 1.029185 0 0 0.098597 0.093778 0 1.028396 0 +H H11 1 0.35255996 0.16976744 0.38817255 1 0 0.08428 0 0.966925 0 0 0.094536 0 1.029501 0 0 0.096858 0 1.029245 0 0 0.098567 0.093668 0 1.028449 0 +H H12 1 0.75545664 0.84109177 0.80346201 1 0 0.117737 0 0.959107 0 0 0.124883 0 1.022478 0 0 0.127933 0 1.02133 0 0 0.108549 0.122735 0 1.023352 0 +H H13 1 0.24454465 0.15890892 0.19652687 1 0 0.117754 0 0.959108 0 0 0.124895 0 1.022501 0 0 0.127945 0 1.021353 0 0 0.108559 0.122747 0 1.023374 0 +H H14 1 0.03529905 0.00168314 0.82029544 1 0 0.08441 0 0.919818 0 0 0.09965 0 0.982436 0 0 0.099848 0 0.983519 0 0 0.114604 0.099507 0 0.981336 0 +H H15 1 0.96469698 0.99831549 0.17970433 1 0 0.084441 0 0.919755 0 0 0.099692 0 0.982351 0 0 0.09989 0 0.983433 0 0 0.114668 0.099548 0 0.981255 0 +H H16 1 0.85185548 0.15666268 0.87557401 1 0 0.103433 0 0.963194 0 0 0.115193 0 1.027845 0 0 0.116866 0 1.026523 0 0 0.119885 0.113819 0 1.029195 0 +H H17 1 0.14813977 0.84333486 0.12442701 1 0 0.103523 0 0.963103 0 0 0.115243 0 1.027781 0 0 0.116913 0 1.026465 0 0 0.119927 0.11387 0 1.029131 0 +H H18 1 0.04345601 0.74651677 0.93547466 1 0 0.117445 0 0.954373 0 0 0.126379 0 1.01457 0 0 0.129778 0 1.010492 0 0 0.139365 0.123809 0 1.01744 0 +H H19 1 0.95654567 0.25348293 0.06452281 1 0 0.117485 0 0.954348 0 0 0.126427 0 1.014547 0 0 0.129828 0 1.010467 0 0 0.139387 0.123857 0 1.017418 0 +H H20 1 0.59076122 0.88684513 0.23839111 1 0 0.095722 0 0.977272 0 0 0.106681 0 1.03681 0 0 0.108354 0 1.037527 0 0 0.112143 0.105529 0 1.036238 0 +H H21 1 0.40924679 0.11314475 0.76161105 1 0 0.09565 0 0.977337 0 0 0.106625 0 1.036851 0 0 0.108297 0 1.037568 0 0 0.112111 0.105473 0 1.036277 0 +H H22 1 0.59654499 0.12114302 0.05729444 1 0 0.154836 0 0.974363 0 0 0.160685 0 1.035312 0 0 0.164721 0 1.032553 0 0 0.125958 0.157604 0 1.037663 0 +H H23 1 0.40345165 0.87884795 0.94270810 1 0 0.154876 0 0.97438 0 0 0.160689 0 1.035348 0 0 0.164758 0 1.03254 0 0 0.125952 0.157609 0 1.037701 0 +H H24 1 0.03794774 0.22151987 0.60615928 1 0 0.086221 0 0.930218 0 0 0.100547 0 0.995937 0 0 0.10089 0 0.996756 0 0 0.111827 0.099997 0 0.995627 0 +H H25 1 0.96205017 0.77848320 0.39384425 1 0 0.086211 0 0.930142 0 0 0.100575 0 0.995863 0 0 0.100884 0 0.996695 0 0 0.111834 0.100022 0 0.995557 0 +H H26 1 0.85562645 0.30207059 0.73497569 1 0 0.115045 0 0.981244 0 0 0.125309 0 1.044805 0 0 0.127401 0 1.043058 0 0 0.121715 0.12365 0 1.04649 0 +H H27 1 0.14437243 0.69792698 0.26502740 1 0 0.115047 0 0.981209 0 0 0.125334 0 1.044782 0 0 0.127417 0 1.043022 0 0 0.12172 0.123674 0 1.04647 0 +H H28 1 0.03363372 0.33639087 0.36952352 1 0 0.105481 0 0.962145 0 0 0.11164 0 1.033117 0 0 0.113893 0 1.03097 0 0 0.1357 0.110206 0 1.034046 0 +H H29 1 0.96636332 0.66361441 0.63048085 1 0 0.105438 0 0.962128 0 0 0.111591 0 1.033117 0 0 0.11384 0 1.030975 0 0 0.135691 0.110158 0 1.034042 0 +H H30 1 0.56868693 0.69515094 0.45173058 1 0 0.09521 0 0.979615 0 0 0.105879 0 1.040047 0 0 0.107786 0 1.040336 0 0 0.11243 0.104397 0 1.040047 0 +H H31 1 0.43130942 0.30484995 0.54827452 1 0 0.095243 0 0.979606 0 0 0.105937 0 1.040013 0 0 0.107844 0 1.040301 0 0 0.112436 0.104454 0 1.040015 0 +H H32 1 0.60099216 0.51643359 0.68083564 1 0 0.145071 0 0.927164 0 0 0.154916 0 0.981619 0 0 0.158727 0 0.97878 0 0 0.135947 0.151785 0 0.984202 0 +H H33 1 0.39900618 0.48356840 0.31916983 1 0 0.145053 0 0.927203 0 0 0.154882 0 0.981678 0 0 0.158692 0 0.978842 0 0 0.135938 0.151752 0 0.98426 0 +C C34 1 0.82247521 0.03596582 0.73096052 1 0 0.037461 0 3.688634 0 0 0.05285 0 3.925588 0 0 0.051478 0 3.950158 0 0 -0.006477 0.053703 0 3.909166 0 +C C35 1 0.17752318 0.96403604 0.26903451 1 0 0.037508 0 3.688506 0 0 0.052862 0 3.925498 0 0 0.05149 0 3.950072 0 0 -0.006544 0.053714 0 3.909078 0 +C C36 1 0.82484254 0.14297135 0.62713268 1 0 0.039592 0 3.688286 0 0 0.055119 0 3.926255 0 0 0.053856 0 3.951131 0 0 -0.005658 0.055705 0 3.909628 0 +C C37 1 0.17516025 0.85703168 0.37286697 1 0 0.039622 0 3.68819 0 0 0.055203 0 3.926155 0 0 0.053923 0 3.951021 0 0 -0.005588 0.055789 0 3.909528 0 +C C38 1 0.76377894 0.13453898 0.51835061 1 0 -0.130077 0 3.781794 0 0 -0.151233 0 4.033164 0 0 -0.153919 0 4.055423 0 0 -0.099143 -0.149386 0 4.017618 0 +C C39 1 0.23622422 0.86546619 0.48164394 1 0 -0.130146 0 3.781958 0 0 -0.151283 0 4.033307 0 0 -0.153989 0 4.055562 0 0 -0.099123 -0.149437 0 4.017764 0 +C C40 1 0.69987410 0.02314376 0.51179094 1 0 -0.088296 0 3.820667 0 0 -0.101348 0 4.07454 0 0 -0.103176 0 4.095757 0 0 -0.100898 -0.099931 0 4.05955 0 +C C41 1 0.30012532 0.97686470 0.48820397 1 0 -0.088157 0 3.820528 0 0 -0.101207 0 4.074387 0 0 -0.103035 0 4.095613 0 0 -0.100831 -0.099789 0 4.059397 0 +C C42 1 0.69695531 0.91803598 0.61501612 1 0 -0.085668 0 3.810349 0 0 -0.098796 0 4.063079 0 0 -0.100673 0 4.08414 0 0 -0.099012 -0.097719 0 4.04838 0 +C C43 1 0.30304058 0.08196910 0.38497333 1 0 -0.085519 0 3.810306 0 0 -0.098626 0 4.063014 0 0 -0.100504 0 4.084075 0 0 -0.098967 -0.097549 0 4.048314 0 +C C44 1 0.75839101 0.92447483 0.72382641 1 0 -0.116072 0 3.727887 0 0 -0.135747 0 3.976211 0 0 -0.13842 0 3.997573 0 0 -0.08979 -0.13427 0 3.962241 0 +C C45 1 0.24161026 0.07552588 0.27616437 1 0 -0.11625 0 3.72804 0 0 -0.135929 0 3.976376 0 0 -0.138599 0 3.997732 0 0 -0.089874 -0.134451 0 3.962406 0 +C C46 1 0.89293908 0.04267103 0.84693781 1 0 -0.049765 0 3.64978 0 0 -0.114642 0 3.896145 0 0 -0.110887 0 3.907153 0 0 -0.045491 -0.117031 0 3.888945 0 +C C47 1 0.10705739 0.95732650 0.15306201 1 0 -0.049879 0 3.649689 0 0 -0.114727 0 3.896093 0 0 -0.110974 0 3.907102 0 0 -0.045538 -0.117117 0 3.888895 0 +C C48 1 0.92211077 0.81650930 0.99401309 1 0 0.174417 0 3.624104 0 0 0.111021 0 3.894276 0 0 0.125347 0 3.904839 0 0 0.151263 0.101555 0 3.886878 0 +C C49 1 0.07789179 0.18348821 0.00598448 1 0 0.174329 0 3.624053 0 0 0.110885 0 3.894275 0 0 0.12521 0 3.904838 0 0 0.1512 0.101417 0 3.886877 0 +C C50 1 0.68729072 0.89332133 0.14962907 1 0 -0.007201 0 3.766935 0 0 -0.039492 0 4.03281 0 0 -0.037922 0 4.052649 0 0 -0.006767 -0.040777 0 4.019609 0 +C C51 1 0.31271520 0.10667073 0.85037230 1 0 -0.007032 0 3.767026 0 0 -0.039335 0 4.032857 0 0 -0.037761 0 4.052705 0 0 -0.00669 -0.04062 0 4.019657 0 +C C52 1 0.68774555 0.00971093 0.06105443 1 0 -0.063763 0 3.617229 0 0 -0.104268 0 3.873906 0 0 -0.103204 0 3.892125 0 0 0.005705 -0.105173 0 3.862188 0 +C C53 1 0.31225386 0.99028223 0.93894722 1 0 -0.063934 0 3.617172 0 0 -0.104408 0 3.873864 0 0 -0.103366 0 3.892052 0 0 0.005666 -0.105313 0 3.862143 0 +C C54 1 0.89599938 0.26286499 0.63449333 1 0 -0.063348 0 3.64027 0 0 -0.128451 0 3.886007 0 0 -0.124828 0 3.896818 0 0 -0.052068 -0.130888 0 3.87936 0 +C C55 1 0.10400020 0.73713696 0.36550809 1 0 -0.063299 0 3.640213 0 0 -0.128508 0 3.886017 0 0 -0.124807 0 3.896748 0 0 -0.052137 -0.130944 0 3.87937 0 +C C56 1 0.91134149 0.41022147 0.42180185 1 0 0.161328 0 3.64453 0 0 0.098479 0 3.911705 0 0 0.112353 0 3.923763 0 0 0.142877 0.089335 0 3.902785 0 +C C57 1 0.08865807 0.58978052 0.57820336 1 0 0.161494 0 3.644637 0 0 0.098633 0 3.911819 0 0 0.112505 0 3.923887 0 0 0.142878 0.089492 0 3.902894 0 +C C58 1 0.67037699 0.59452480 0.46872664 1 0 -0.012747 0 3.77178 0 0 -0.043888 0 4.03636 0 0 -0.043029 0 4.057306 0 0 -0.005388 -0.044889 0 4.022535 0 +C C59 1 0.32962257 0.40547719 0.53127858 1 0 -0.012794 0 3.771732 0 0 -0.043941 0 4.036306 0 0 -0.043079 0 4.057249 0 0 -0.005393 -0.044941 0 4.02248 0 +C C60 1 0.68257697 0.50728904 0.58184259 1 0 -0.048723 0 3.626892 0 0 -0.090085 0 3.884707 0 0 -0.088686 0 3.902974 0 0 0.011741 -0.091096 0 3.872831 0 +C C61 1 0.31742250 0.49271624 0.41816222 1 0 -0.048796 0 3.627063 0 0 -0.090183 0 3.884916 0 0 -0.088783 0 3.903183 0 0 0.011668 -0.091197 0 3.873041 0 +N N62 1 0.83781475 0.95860981 0.96380721 1 0 -0.057395 0 3.581908 0 0 0.03524 0 3.803741 0 0 0.020777 0 3.829828 0 0 -0.243387 0.044836 0 3.785885 0 +N N63 1 0.16218095 0.04138661 0.03619196 1 0 -0.057328 0 3.581775 0 0 0.035342 0 3.803553 0 0 0.020881 0 3.829641 0 0 -0.243386 0.04494 0 3.785696 0 +N N64 1 0.83381504 0.77428997 0.10718231 1 0 -0.404011 0 3.346207 0 0 -0.324537 0 3.656067 0 0 -0.343529 0 3.66591 0 0 -0.366671 -0.311507 0 3.649539 0 +N N65 1 0.16619246 0.22570425 0.89281464 1 0 -0.403958 0 3.346337 0 0 -0.32446 0 3.656179 0 0 -0.343457 0 3.666032 0 0 -0.366625 -0.311428 0 3.649644 0 +N N66 1 0.83576037 0.39120085 0.54966174 1 0 -0.045963 0 3.584063 0 0 0.046965 0 3.803589 0 0 0.032312 0 3.830323 0 0 -0.238049 0.056687 0 3.785265 0 +N N67 1 0.16423753 0.60880225 0.45034368 1 0 -0.0461 0 3.584364 0 0 0.046916 0 3.803861 0 0 0.032246 0 3.830577 0 0 -0.237989 0.056638 0 3.785535 0 +N N68 1 0.81380430 0.53294878 0.36983802 1 0 -0.383191 0 3.301212 0 0 -0.304503 0 3.602713 0 0 -0.322772 0 3.613236 0 0 -0.363038 -0.291694 0 3.595568 0 +N N69 1 0.18619561 0.46705540 0.63016589 1 0 -0.383096 0 3.301172 0 0 -0.304422 0 3.602688 0 0 -0.322697 0 3.613218 0 0 -0.362993 -0.291615 0 3.595542 0 +O O70 1 0.55979370 0.66392460 0.96457622 1 0 -0.878047 0 1.895508 0 0 -0.800707 0 2.130629 0 0 -0.825853 0 2.108085 0 0 -0.395354 -0.782692 0 2.145893 0 +O O71 1 0.44020596 0.33607405 0.03542561 1 0 -0.87801 0 1.895577 0 0 -0.800694 0 2.130705 0 0 -0.825829 0 2.108145 0 0 -0.395378 -0.78268 0 2.14597 0 +O O72 1 0.76855237 0.47400998 0.09087411 1 0 -0.915437 0 1.973777 0 0 -0.818673 0 2.261701 0 0 -0.845793 0 2.232936 0 0 -0.408966 -0.798927 0 2.280645 0 +O O73 1 0.23144850 0.52598870 0.90912937 1 0 -0.915401 0 1.973749 0 0 -0.818632 0 2.261675 0 0 -0.845755 0 2.232906 0 0 -0.408951 -0.79889 0 2.280621 0 +O O74 1 0.69726810 0.39361871 0.90315917 1 0 -0.828112 0 2.015332 0 0 -0.746154 0 2.243662 0 0 -0.769972 0 2.218255 0 0 -0.40215 -0.729083 0 2.261512 0 +O O75 1 0.30273199 0.60637889 0.09684556 1 0 -0.828115 0 2.015301 0 0 -0.746195 0 2.243686 0 0 -0.770003 0 2.218256 0 0 -0.40219 -0.729111 0 2.261499 0 +O O76 1 0.87516336 0.55902906 0.85238731 1 0 -0.9091 0 1.990194 0 0 -0.814963 0 2.294514 0 0 -0.842602 0 2.267753 0 0 -0.400649 -0.795154 0 2.311962 0 +O O77 1 0.12483969 0.44096415 0.14761737 1 0 -0.909092 0 1.990109 0 0 -0.814968 0 2.294436 0 0 -0.842641 0 2.267741 0 0 -0.400645 -0.795152 0 2.311867 0 diff --git a/qmof_database/relaxed_structures/qmof-744e26e.cif b/qmof_database/relaxed_structures/qmof-744e26e.cif new file mode 100644 index 0000000000000000000000000000000000000000..82e8ed8962f8e791f609bc43fadf760f6b097440 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-744e26e.cif @@ -0,0 +1,151 @@ +# generated using pymatgen +data_CdH16C26N7O2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.55828762 +_cell_length_b 10.74586657 +_cell_length_c 13.77927844 +_cell_angle_alpha 77.24498864 +_cell_angle_beta 68.89517114 +_cell_angle_gamma 69.70538643 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH16C26N7O2 +_chemical_formula_sum 'Cd2 H32 C52 N14 O4' +_cell_volume 1359.72202162 +_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 0.19120604 0.69037187 0.16371056 1 0 1.003207 0 1.833284 0 0 0.790633 0 2.291411 0 0 0.844988 0 2.245528 0 0 0.79678 0.750713 0 2.324123 0 +Cd Cd1 1 0.80879379 0.30962785 0.83628981 1 0 1.003226 0 1.833271 0 0 0.790648 0 2.291385 0 0 0.845006 0 2.245502 0 0 0.79679 0.750729 0 2.324097 0 +H H2 1 0.89937538 0.50399581 0.62370236 1 0 0.083019 0 0.924232 0 0 0.093033 0 0.982858 0 0 0.095619 0 0.981039 0 0 0.117942 0.091222 0 0.984195 0 +H H3 1 0.10062311 0.49600492 0.37629603 1 0 0.082983 0 0.924232 0 0 0.092995 0 0.982862 0 0 0.09558 0 0.981049 0 0 0.11792 0.091187 0 0.984192 0 +H H4 1 0.59548430 0.12528808 0.94776101 1 0 0.071443 0 0.942498 0 0 0.075921 0 1.015514 0 0 0.079066 0 1.011833 0 0 0.113797 0.073788 0 1.017665 0 +H H5 1 0.40451149 0.87471163 0.05224483 1 0 0.071424 0 0.942468 0 0 0.075902 0 1.015486 0 0 0.079046 0 1.011804 0 0 0.11381 0.073768 0 1.017639 0 +H H6 1 0.00532831 0.11850075 0.16277319 1 0 0.119248 0 0.975118 0 0 0.128471 0 1.037413 0 0 0.132344 0 1.035147 0 0 0.110649 0.125601 0 1.039189 0 +H H7 1 0.99467151 0.88149898 0.83722572 1 0 0.119216 0 0.975151 0 0 0.128436 0 1.037448 0 0 0.132306 0 1.035193 0 0 0.110634 0.125562 0 1.039235 0 +H H8 1 0.27732363 0.41630737 0.05495359 1 0 0.098862 0 0.980076 0 0 0.103277 0 1.055278 0 0 0.106246 0 1.053369 0 0 0.102672 0.101 0 1.05703 0 +H H9 1 0.72267588 0.58369336 0.94504452 1 0 0.098897 0 0.980021 0 0 0.103308 0 1.055224 0 0 0.106279 0 1.053312 0 0 0.102658 0.101032 0 1.056976 0 +H H10 1 0.88207818 0.00032403 0.18628325 1 0 0.125299 0 0.989767 0 0 0.132662 0 1.052811 0 0 0.136832 0 1.050079 0 0 0.107674 0.12961 0 1.054855 0 +H H11 1 0.11792664 0.99967270 0.81371479 1 0 0.125231 0 0.98976 0 0 0.132629 0 1.052785 0 0 0.136799 0 1.05005 0 0 0.107659 0.129574 0 1.054834 0 +H H12 1 0.44935092 0.19270134 0.30118822 1 0 0.098025 0 0.934845 0 0 0.109529 0 0.990688 0 0 0.11283 0 0.988936 0 0 0.105035 0.107378 0 0.991377 0 +H H13 1 0.55064696 0.80730139 0.69881145 1 0 0.098016 0 0.934911 0 0 0.109524 0 0.990747 0 0 0.112826 0 0.988996 0 0 0.105034 0.107373 0 0.991437 0 +H H14 1 0.21017308 0.39720339 0.94035474 1 0 0.117589 0 0.998209 0 0 0.121085 0 1.069836 0 0 0.125338 0 1.067056 0 0 0.110035 0.117691 0 1.072353 0 +H H15 1 0.78982542 0.60279734 0.05964437 1 0 0.117529 0 0.998205 0 0 0.121075 0 1.06978 0 0 0.125299 0 1.067031 0 0 0.110048 0.117682 0 1.072298 0 +H H16 1 0.22229559 0.81041723 0.47168469 1 0 0.099603 0 0.940713 0 0 0.109786 0 0.998865 0 0 0.113726 0 0.996085 0 0 0.106092 0.106972 0 1.000936 0 +H H17 1 0.77770362 0.18958449 0.52831551 1 0 0.099605 0 0.940698 0 0 0.109784 0 0.998856 0 0 0.113723 0 0.996076 0 0 0.106096 0.106971 0 1.000927 0 +H H18 1 0.85693431 0.05190099 0.37893129 1 0 0.098213 0 0.943514 0 0 0.109373 0 1.001487 0 0 0.113029 0 0.999278 0 0 0.104534 0.10674 0 1.003136 0 +H H19 1 0.14306623 0.94809973 0.62106871 1 0 0.09822 0 0.943555 0 0 0.109378 0 1.00153 0 0 0.113035 0 0.999318 0 0 0.104541 0.106745 0 1.003178 0 +H H20 1 0.16730324 0.05737319 0.21767864 1 0 0.091891 0 0.99808 0 0 0.099992 0 1.065026 0 0 0.102478 0 1.064233 0 0 0.096917 0.098205 0 1.065513 0 +H H21 1 0.83269728 0.94262754 0.78231991 1 0 0.09185 0 0.998109 0 0 0.099963 0 1.065037 0 0 0.102451 0 1.064242 0 0 0.096915 0.098177 0 1.065523 0 +H H22 1 0.21256375 0.52536726 0.80786070 1 0 0.111309 0 1.017106 0 0 0.109008 0 1.093846 0 0 0.113676 0 1.090996 0 0 0.104797 0.104871 0 1.097068 0 +H H23 1 0.78743638 0.47463147 0.19213829 1 0 0.111293 0 1.017103 0 0 0.10898 0 1.093857 0 0 0.113652 0 1.091002 0 0 0.104786 0.104844 0 1.097077 0 +H H24 1 0.31452307 0.03018582 0.32876140 1 0 0.087257 0 0.954037 0 0 0.099023 0 1.009568 0 0 0.101295 0 1.00961 0 0 0.097691 0.09754 0 1.009436 0 +H H25 1 0.68547714 0.96981590 0.67123706 1 0 0.087215 0 0.954031 0 0 0.099023 0 1.009521 0 0 0.101295 0 1.009565 0 0 0.097698 0.09754 0 1.00939 0 +H H26 1 0.05650656 0.65511779 0.54112757 1 0 0.109924 0 0.962108 0 0 0.116576 0 1.026067 0 0 0.119548 0 1.025614 0 0 0.107407 0.114214 0 1.02679 0 +H H27 1 0.94349499 0.34488293 0.45887214 1 0 0.109977 0 0.962073 0 0 0.116622 0 1.026032 0 0 0.119607 0 1.025564 0 0 0.107418 0.11426 0 1.026756 0 +H H28 1 0.55847365 0.94211838 0.09508411 1 0 0.098981 0 0.948739 0 0 0.112133 0 1.004295 0 0 0.114746 0 1.003869 0 0 0.108765 0.110547 0 1.004012 0 +H H29 1 0.44152448 0.05788033 0.90492125 1 0 0.098952 0 0.948735 0 0 0.11209 0 1.004324 0 0 0.1147 0 1.003901 0 0 0.108776 0.110506 0 1.004033 0 +H H30 1 0.70601994 0.88112157 0.21631441 1 0 0.093521 0 0.91958 0 0 0.110354 0 0.965529 0 0 0.112721 0 0.964698 0 0 0.112197 0.108482 0 0.966477 0 +H H31 1 0.29398255 0.11887614 0.78368774 1 0 0.093575 0 0.919617 0 0 0.110404 0 0.965568 0 0 0.112773 0 0.964736 0 0 0.112215 0.108534 0 0.966515 0 +H H32 1 0.21389906 0.66451111 0.63855420 1 0 0.092801 0 0.929346 0 0 0.108264 0 0.979555 0 0 0.110526 0 0.97832 0 0 0.111462 0.106566 0 0.980577 0 +H H33 1 0.78610280 0.33548862 0.36144488 1 0 0.092726 0 0.929375 0 0 0.108212 0 0.97957 0 0 0.110475 0 0.978334 0 0 0.111448 0.106515 0 0.980591 0 +C C34 1 0.11848793 0.25748911 0.06239374 1 0 0.114746 0 3.745333 0 0 0.126254 0 3.978935 0 0 0.131575 0 4.001226 0 0 0.014323 0.122705 0 3.963253 0 +C C35 1 0.88151220 0.74250962 0.93760526 1 0 0.114788 0 3.745272 0 0 0.126298 0 3.978874 0 0 0.13162 0 4.00116 0 0 0.014336 0.122748 0 3.963191 0 +C C36 1 0.97061664 0.51242718 0.66138407 1 0 0.133243 0 3.720585 0 0 0.101994 0 3.972832 0 0 0.108125 0 3.991903 0 0 0.051129 0.097682 0 3.960097 0 +C C37 1 0.02938319 0.48757255 0.33861484 1 0 0.133381 0 3.720545 0 0 0.102144 0 3.972777 0 0 0.108272 0 3.991852 0 0 0.051202 0.097832 0 3.960044 0 +C C38 1 0.65723114 0.09324656 0.00226558 1 0 0.137128 0 3.708987 0 0 0.103947 0 3.968467 0 0 0.11016 0 3.987283 0 0 0.049952 0.099867 0 3.955822 0 +C C39 1 0.34276495 0.90675216 0.99773817 1 0 0.137166 0 3.708914 0 0 0.103987 0 3.968423 0 0 0.110202 0 3.987238 0 0 0.049943 0.099907 0 3.955775 0 +C C40 1 0.01819320 0.18677043 0.09122157 1 0 -0.166531 0 3.616795 0 0 -0.19248 0 3.862184 0 0 -0.199797 0 3.881507 0 0 -0.073078 -0.187742 0 3.849445 0 +C C41 1 0.98180663 0.81322930 0.90877734 1 0 -0.166471 0 3.616877 0 0 -0.192413 0 3.862248 0 0 -0.199731 0 3.88157 0 0 -0.073063 -0.187676 0 3.849507 0 +C C42 1 0.04447131 0.35521730 0.90804948 1 0 0.19691 0 3.764534 0 0 0.191076 0 4.010307 0 0 0.198887 0 4.030082 0 0 0.124159 0.1859 0 3.996744 0 +C C43 1 0.95552851 0.64478244 0.09194870 1 0 0.196868 0 3.764568 0 0 0.191115 0 4.010262 0 0 0.198926 0 4.030032 0 0 0.124193 0.185941 0 3.996695 0 +C C44 1 0.93569511 0.20273324 0.02712586 1 0 0.207737 0 3.75297 0 0 0.199205 0 4.002285 0 0 0.207369 0 4.02117 0 0 0.128299 0.193595 0 3.989045 0 +C C45 1 0.06430604 0.79726549 0.97287213 1 0 0.207673 0 3.753122 0 0 0.199142 0 4.002466 0 0 0.207307 0 4.021353 0 0 0.128259 0.193532 0 3.989224 0 +C C46 1 0.04372421 0.92291811 0.41777161 1 0 -0.049407 0 3.758505 0 0 -0.025271 0 3.987285 0 0 -0.031455 0 4.009684 0 0 -0.01492 -0.021123 0 3.972189 0 +C C47 1 0.95627641 0.07708560 0.58222785 1 0 -0.049445 0 3.758588 0 0 -0.025278 0 3.987335 0 0 -0.031462 0 4.009733 0 0 -0.014929 -0.021132 0 3.972239 0 +C C48 1 0.45284902 0.40740684 0.15829920 1 0 0.271189 0 3.810513 0 0 0.246547 0 4.076734 0 0 0.25714 0 4.09471 0 0 0.205492 0.239473 0 4.064492 0 +C C49 1 0.54715120 0.59259489 0.84169926 1 0 0.271184 0 3.810484 0 0 0.2465 0 4.076773 0 0 0.257093 0 4.09475 0 0 0.205453 0.239424 0 4.064534 0 +C C50 1 0.28357936 0.33157712 0.11503581 1 0 -0.11937 0 3.677993 0 0 -0.153221 0 3.930909 0 0 -0.15448 0 3.951021 0 0 -0.081767 -0.152593 0 3.917288 0 +C C51 1 0.71642117 0.66842361 0.88496346 1 0 -0.119476 0 3.677991 0 0 -0.15333 0 3.930928 0 0 -0.154588 0 3.951039 0 0 -0.081766 -0.152699 0 3.917305 0 +C C52 1 0.37066447 0.31449893 0.17631869 1 0 0.011528 0 3.799408 0 0 0.031747 0 4.035791 0 0 0.029595 0 4.058472 0 0 -0.005625 0.032906 0 4.02057 0 +C C53 1 0.62933605 0.68550180 0.82367986 1 0 0.011591 0 3.799311 0 0 0.031814 0 4.035712 0 0 0.029662 0 4.058396 0 0 -0.005613 0.032972 0 4.020491 0 +C C54 1 0.81613472 0.02768928 0.13520125 1 0 -0.137705 0 3.670264 0 0 -0.159938 0 3.923354 0 0 -0.166147 0 3.942707 0 0 -0.079117 -0.155535 0 3.909996 0 +C C55 1 0.18386846 0.97230944 0.86479835 1 0 -0.137496 0 3.670147 0 0 -0.159751 0 3.923209 0 0 -0.165964 0 3.942578 0 0 -0.079063 -0.155347 0 3.909852 0 +C C56 1 0.05325196 0.44121145 0.80600433 1 0 0.171406 0 3.74443 0 0 0.168713 0 3.981969 0 0 0.17432 0 4.003228 0 0 0.118387 0.16481 0 3.967418 0 +C C57 1 0.94674623 0.55879028 0.19399542 1 0 0.171455 0 3.744425 0 0 0.168746 0 3.981936 0 0 0.174353 0 4.003195 0 0 0.118408 0.164843 0 3.967384 0 +C C58 1 0.20857182 0.24037460 0.12856378 1 0 0.032694 0 3.773148 0 0 0.052174 0 4.003158 0 0 0.049602 0 4.027973 0 0 -0.011492 0.054123 0 3.985478 0 +C C59 1 0.79143004 0.75962512 0.87143602 1 0 0.032716 0 3.773185 0 0 0.052194 0 4.003184 0 0 0.049622 0 4.027998 0 0 -0.011495 0.054143 0 3.985502 0 +C C60 1 0.38152691 0.20541062 0.25375868 1 0 -0.091147 0 3.740354 0 0 -0.11551 0 3.986615 0 0 -0.116385 0 4.006637 0 0 -0.083607 -0.113203 0 3.971704 0 +C C61 1 0.61847127 0.79459111 0.74624034 1 0 -0.091206 0 3.740374 0 0 -0.115573 0 3.986654 0 0 -0.116448 0 4.006678 0 0 -0.083621 -0.113266 0 3.971743 0 +C C62 1 0.83123802 0.12732591 0.05070846 1 0 0.185873 0 3.742748 0 0 0.178589 0 3.990014 0 0 0.185132 0 4.00973 0 0 0.128276 0.174563 0 3.975711 0 +C C63 1 0.16876344 0.87267183 0.94929034 1 0 0.185825 0 3.742794 0 0 0.178544 0 3.990099 0 0 0.185086 0 4.009819 0 0 0.12826 0.174519 0 3.975794 0 +C C64 1 0.09245864 0.84110993 0.32912540 1 0 0.615078 0 3.958244 0 0 0.570149 0 4.242181 0 0 0.603616 0 4.236442 0 0 0.186546 0.547383 0 4.245226 0 +C C65 1 0.90754190 0.15889079 0.67087460 1 0 0.615137 0 3.958279 0 0 0.570187 0 4.242237 0 0 0.603655 0 4.236493 0 0 0.186563 0.547422 0 4.24528 0 +C C66 1 0.13143714 0.34281795 0.96808562 1 0 -0.178438 0 3.625372 0 0 -0.203575 0 3.872769 0 0 -0.211521 0 3.892537 0 0 -0.076273 -0.198324 0 3.858713 0 +C C67 1 0.86856238 0.65718278 0.03191393 1 0 -0.178376 0 3.625269 0 0 -0.20357 0 3.872628 0 0 -0.211492 0 3.892417 0 0 -0.076292 -0.198321 0 3.858569 0 +C C68 1 0.12492231 0.89367081 0.48549346 1 0 -0.083361 0 3.757057 0 0 -0.105931 0 4.009906 0 0 -0.106985 0 4.029949 0 0 -0.084281 -0.105066 0 3.996249 0 +C C69 1 0.87507893 0.10633090 0.51450617 1 0 -0.083337 0 3.757115 0 0 -0.105919 0 4.009961 0 0 -0.106972 0 4.030006 0 0 -0.084295 -0.105053 0 3.996304 0 +C C70 1 0.91865320 0.02998163 0.43253060 1 0 -0.079816 0 3.747922 0 0 -0.103433 0 3.997832 0 0 -0.104585 0 4.018403 0 0 -0.085314 -0.102672 0 3.983956 0 +C C71 1 0.08134866 0.97001809 0.56746920 1 0 -0.079841 0 3.747935 0 0 -0.103467 0 3.997844 0 0 -0.104617 0 4.018408 0 0 -0.085347 -0.102704 0 3.983967 0 +C C72 1 0.22200858 0.13116739 0.20625845 1 0 -0.106476 0 3.726548 0 0 -0.129372 0 3.975078 0 0 -0.131053 0 3.997604 0 0 -0.089075 -0.127426 0 3.958998 0 +C C73 1 0.77799227 0.86883233 0.79374236 1 0 -0.106487 0 3.726575 0 0 -0.129389 0 3.975116 0 0 -0.131071 0 3.997641 0 0 -0.089091 -0.127444 0 3.959035 0 +C C74 1 0.14337142 0.52262412 0.76590679 1 0 -0.13794 0 3.683976 0 0 -0.153195 0 3.928633 0 0 -0.16012 0 3.949407 0 0 -0.079965 -0.148072 0 3.914913 0 +C C75 1 0.85662903 0.47737361 0.23409374 1 0 -0.137924 0 3.68401 0 0 -0.153168 0 3.928669 0 0 -0.1601 0 3.949448 0 0 -0.079967 -0.148046 0 3.914947 0 +C C76 1 0.30678469 0.11484789 0.26842397 1 0 -0.074888 0 3.80681 0 0 -0.084346 0 4.056811 0 0 -0.087834 0 4.08021 0 0 -0.095307 -0.082693 0 4.04068 0 +C C77 1 0.69321585 0.88515283 0.73157603 1 0 -0.074784 0 3.806694 0 0 -0.084278 0 4.056696 0 0 -0.087764 0 4.080094 0 0 -0.095299 -0.082625 0 4.040565 0 +C C78 1 0.05721994 0.59595910 0.61627693 1 0 -0.117459 0 3.720168 0 0 -0.129331 0 3.970988 0 0 -0.135636 0 3.992921 0 0 -0.080961 -0.125216 0 3.956555 0 +C C79 1 0.94278325 0.40403962 0.38372268 1 0 -0.117568 0 3.720217 0 0 -0.129434 0 3.971039 0 0 -0.135752 0 3.992966 0 0 -0.080983 -0.12532 0 3.95661 0 +C C80 1 0.63624541 0.99300667 0.08442086 1 0 -0.106138 0 3.735259 0 0 -0.119241 0 3.986897 0 0 -0.125572 0 4.01006 0 0 -0.077256 -0.115307 0 3.971192 0 +C C81 1 0.36375404 0.00699105 0.91558286 1 0 -0.10599 0 3.735192 0 0 -0.119074 0 3.986823 0 0 -0.125404 0 4.009986 0 0 -0.077245 -0.115139 0 3.97112 0 +C C82 1 0.71800221 0.95990090 0.15150260 1 0 0.001701 0 3.722196 0 0 -0.017305 0 3.975326 0 0 -0.014626 0 3.994294 0 0 -0.065649 -0.019424 0 3.962963 0 +C C83 1 0.28200130 0.04009682 0.84849854 1 0 0.001461 0 3.722341 0 0 -0.017549 0 3.975504 0 0 -0.014874 0 3.994472 0 0 -0.065731 -0.019669 0 3.963142 0 +C C84 1 0.14451696 0.60037388 0.67031407 1 0 0.006314 0 3.71108 0 0 -0.011917 0 3.956474 0 0 -0.009456 0 3.976305 0 0 -0.061735 -0.013317 0 3.942779 0 +C C85 1 0.85548561 0.39962684 0.32968609 1 0 0.006397 0 3.711171 0 0 -0.01186 0 3.95657 0 0 -0.0094 0 3.976406 0 0 -0.061727 -0.013261 0 3.942876 0 +N N86 1 0.40575983 0.54118829 0.13571633 1 0 -0.34758 0 3.212106 0 0 -0.273482 0 3.500064 0 0 -0.293786 0 3.516555 0 0 -0.256051 -0.258811 0 3.48844 0 +N N87 1 0.59424039 0.45881343 0.86428358 1 0 -0.347604 0 3.212109 0 0 -0.273492 0 3.50008 0 0 -0.293797 0 3.516569 0 0 -0.256034 -0.258822 0 3.488456 0 +N N88 1 0.51421943 0.58870828 0.12200236 1 0 -0.121485 0 2.971432 0 0 -0.12012 0 3.262579 0 0 -0.119087 0 3.275116 0 0 -0.123479 -0.120342 0 3.253402 0 +N N89 1 0.48578009 0.41129244 0.87799792 1 0 -0.121434 0 2.971412 0 0 -0.120064 0 3.262543 0 0 -0.119031 0 3.275083 0 0 -0.123463 -0.120288 0 3.253369 0 +N N90 1 0.62276245 0.48645989 0.13482360 1 0 -0.108491 0 3.058844 0 0 -0.080899 0 3.359436 0 0 -0.082897 0 3.370094 0 0 -0.104306 -0.078675 0 3.352438 0 +N N91 1 0.37723738 0.51353984 0.86517677 1 0 -0.108513 0 3.058888 0 0 -0.080914 0 3.359464 0 0 -0.082914 0 3.370128 0 0 -0.104303 -0.078689 0 3.352466 0 +N N92 1 0.58794831 0.37139071 0.15862534 1 0 -0.317265 0 2.915314 0 0 -0.301671 0 3.196976 0 0 -0.311691 0 3.210357 0 0 -0.236898 -0.295038 0 3.188098 0 +N N93 1 0.41205152 0.62860901 0.84137502 1 0 -0.317275 0 2.915354 0 0 -0.301668 0 3.197028 0 0 -0.311688 0 3.210409 0 0 -0.236896 -0.295034 0 3.188149 0 +N N94 1 0.94914317 0.28695340 0.93878593 1 0 -0.384881 0 3.268567 0 0 -0.320291 0 3.53073 0 0 -0.338922 0 3.546918 0 0 -0.333069 -0.307229 0 3.519628 0 +N N95 1 0.05085533 0.71304733 0.06121391 1 0 -0.384832 0 3.268541 0 0 -0.320303 0 3.530727 0 0 -0.338935 0 3.546919 0 0 -0.333052 -0.307241 0 3.519623 0 +N N96 1 0.75292555 0.15726175 0.98547568 1 0 -0.336025 0 3.234795 0 0 -0.266157 0 3.496648 0 0 -0.284174 0 3.514479 0 0 -0.321122 -0.254382 0 3.484546 0 +N N97 1 0.24707155 0.84273697 0.01452707 1 0 -0.336084 0 3.2349 0 0 -0.26622 0 3.49675 0 0 -0.284234 0 3.514572 0 0 -0.321115 -0.254445 0 3.484649 0 +N N98 1 0.96895841 0.43764943 0.75324778 1 0 -0.353727 0 3.26328 0 0 -0.282301 0 3.522329 0 0 -0.300575 0 3.541046 0 0 -0.327369 -0.269125 0 3.509727 0 +N N99 1 0.03104080 0.56235229 0.24675169 1 0 -0.35381 0 3.263254 0 0 -0.282389 0 3.522304 0 0 -0.300661 0 3.54102 0 0 -0.327406 -0.269212 0 3.509702 0 +O O100 1 0.17946128 0.72472320 0.33402355 1 0 -0.62596 0 1.915268 0 0 -0.567924 0 2.139216 0 0 -0.594302 0 2.129017 0 0 -0.339084 -0.549482 0 2.145736 0 +O O101 1 0.82053824 0.27527752 0.66597673 1 0 -0.625988 0 1.915236 0 0 -0.56795 0 2.139186 0 0 -0.594327 0 2.128986 0 0 -0.339084 -0.549507 0 2.145707 0 +O O102 1 0.04616729 0.89264191 0.25092941 1 0 -0.641635 0 1.977273 0 0 -0.582588 0 2.217013 0 0 -0.609421 0 2.206862 0 0 -0.334196 -0.563338 0 2.222909 0 +O O103 1 0.95383355 0.10735782 0.74906995 1 0 -0.641654 0 1.977295 0 0 -0.582604 0 2.217032 0 0 -0.609444 0 2.206897 0 0 -0.334197 -0.563351 0 2.222928 0 diff --git a/qmof_database/relaxed_structures/qmof-75ed9bb.cif b/qmof_database/relaxed_structures/qmof-75ed9bb.cif new file mode 100644 index 0000000000000000000000000000000000000000..438748a802c192cdfa64255480bb3c9f64f24f55 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-75ed9bb.cif @@ -0,0 +1,219 @@ +# generated using pymatgen +data_Zn4H25C45N2O17 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 18.28285581 +_cell_length_b 18.23676735 +_cell_length_c 18.26304697 +_cell_angle_alpha 60.34852165 +_cell_angle_beta 60.33726598 +_cell_angle_gamma 60.13745110 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn4H25C45N2O17 +_chemical_formula_sum 'Zn8 H50 C90 N4 O34' +_cell_volume 4332.46833941 +_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 0.61939556 0.79739155 0.79430748 1 1.301838 0 0.669251 0.952923 0 2.402085 0 +Zn Zn1 1 0.38060481 0.20260968 0.20569249 1 1.301852 0 0.669249 0.952899 0 2.402055 0 +Zn Zn2 1 0.79301745 0.62142332 0.79268335 1 1.314564 0 0.675926 0.970135 0 2.360548 0 +Zn Zn3 1 0.20698189 0.37857723 0.20731691 1 1.314385 0 0.675925 0.970193 0 2.3605 0 +Zn Zn4 1 0.79525120 0.79910754 0.78834367 1 1.321179 0 0.673678 0.959778 0 2.397752 0 +Zn Zn5 1 0.20474778 0.20089033 0.21165974 1 1.321138 0 0.673697 0.959834 0 2.397758 0 +Zn Zn6 1 0.79175612 0.79739936 0.61658546 1 1.292458 0 0.665738 0.958186 0 2.385232 0 +Zn Zn7 1 0.20824078 0.20259718 0.38341525 1 1.292151 0 0.665759 0.958199 0 2.385258 0 +H H8 1 0.40241767 0.14109810 0.53073077 1 0.137931 0 0.123753 0.129713 0 0.951282 0 +H H9 1 0.59758063 0.85890178 0.46927144 1 0.13796 0 0.123751 0.129709 0 0.951259 0 +H H10 1 0.59878256 0.03352703 0.34329793 1 0.112977 0 0.117013 0.125229 0 0.979011 0 +H H11 1 0.40121448 0.96647285 0.65670436 1 0.1129 0 0.116997 0.125198 0 0.979058 0 +H H12 1 0.52771560 0.14271757 0.92424336 1 0.067461 0 0.098337 0.088814 0 0.994838 0 +H H13 1 0.47228334 0.85728231 0.07575853 1 0.067437 0 0.098343 0.088829 0 0.994841 0 +H H14 1 0.47158405 0.07323211 0.85796154 1 0.070225 0 0.099484 0.085938 0 0.991172 0 +H H15 1 0.52841447 0.92676710 0.14203979 1 0.070198 0 0.099493 0.085972 0 0.991108 0 +H H16 1 0.34351469 0.02700163 0.02924600 1 0.110065 0 0.097198 0.091598 0 1.008741 0 +H H17 1 0.65648361 0.97299825 0.97075565 1 0.110106 0 0.097209 0.091604 0 1.008739 0 +H H18 1 0.12556007 0.93666912 0.38489085 1 0.084269 0 0.103132 0.09214 0 0.985424 0 +H H19 1 0.87443315 0.06333278 0.61510686 1 0.084305 0 0.103148 0.092169 0 0.985536 0 +H H20 1 0.94238228 0.00426267 0.40095290 1 0.062762 0 0.098135 0.086807 0 1.002979 0 +H H21 1 0.05760819 0.99573990 0.59904585 1 0.062822 0 0.098119 0.086546 0 1.002986 0 +H H22 1 0.92150782 0.15586344 0.42719542 1 0.06096 0 0.09839 0.08401 0 1.001289 0 +H H23 1 0.07848306 0.84413980 0.57280224 1 0.060829 0 0.098409 0.084082 0 1.001248 0 +H H24 1 0.11745382 0.39337447 0.84999327 1 0.056989 0 0.096981 0.090951 0 1.014159 0 +H H25 1 0.88251510 0.60659859 0.15002355 1 0.057502 0 0.096891 0.090816 0 1.014188 0 +H H26 1 0.10544386 0.54342413 0.73219419 1 0.047176 0 0.097 0.090967 0 1.008921 0 +H H27 1 0.89460718 0.45652370 0.26777953 1 0.047762 0 0.097032 0.09101 0 1.008609 0 +H H28 1 0.06004872 0.58165257 0.60679077 1 0.050522 0 0.099687 0.100108 0 0.999095 0 +H H29 1 0.94000317 0.41830398 0.39317716 1 0.050947 0 0.099679 0.100092 0 0.999018 0 +H H30 1 0.03790648 0.32050194 0.71556391 1 0.055154 0 0.102169 0.102642 0 0.994928 0 +H H31 1 0.96199216 0.67950979 0.28448188 1 0.056069 0 0.102123 0.102599 0 0.994916 0 +H H32 1 0.08390118 0.28174477 0.84108062 1 0.072506 0 0.101387 0.097639 0 0.997526 0 +H H33 1 0.91598858 0.71826156 0.15897605 1 0.073374 0 0.101452 0.097646 0 0.997663 0 +H H34 1 0.12063145 0.35943948 0.54232036 1 0.076126 0 0.106974 0.113105 0 0.997685 0 +H H35 1 0.87934959 0.64055370 0.45768330 1 0.075639 0 0.106915 0.11309 0 0.997833 0 +H H36 1 0.02574042 0.92023878 0.76660973 1 0.043145 0 0.09835 0.090954 0 1.007732 0 +H H37 1 0.97431415 0.07973978 0.23337398 1 0.046838 0 0.098303 0.090924 0 1.007689 0 +H H38 1 0.13338848 0.79516488 0.70511373 1 0.050188 0 0.099097 0.092131 0 1.003986 0 +H H39 1 0.86661247 0.20481773 0.29485569 1 0.049885 0 0.099062 0.092059 0 1.004046 0 +H H40 1 0.11973289 0.64329332 0.78977905 1 0.046546 0 0.09529 0.093078 0 1.012721 0 +H H41 1 0.88024176 0.35670198 0.21019497 1 0.046719 0 0.095314 0.093119 0 1.012741 0 +H H42 1 0.89282563 0.74040250 0.99765346 1 0.072475 0 0.100489 0.100268 0 0.999352 0 +H H43 1 0.10723308 0.25958999 0.00236186 1 0.07255 0 0.100553 0.100379 0 0.99933 0 +H H44 1 0.90587995 0.89209151 0.91381781 1 0.080232 0 0.101818 0.100425 0 0.999426 0 +H H45 1 0.09420141 0.10789165 0.08618978 1 0.074126 0 0.101752 0.100291 0 0.999427 0 +H H46 1 0.09017743 0.55507684 0.01362903 1 0.100393 0 0.110431 0.122662 0 0.995557 0 +H H47 1 0.90982425 0.44492237 0.98637403 1 0.100445 0 0.110456 0.122684 0 0.995551 0 +H H48 1 0.27367863 0.94527916 0.84208550 1 0.116658 0 0.113517 0.120168 0 1.000255 0 +H H49 1 0.72631784 0.05471869 0.15792135 1 0.116687 0 0.11353 0.120165 0 1.000219 0 +H H50 1 0.39013372 0.72389634 0.03921872 1 0.138007 0 0.116413 0.12856 0 0.992483 0 +H H51 1 0.60986361 0.27610085 0.96078804 1 0.137236 0 0.116409 0.128567 0 0.992526 0 +H H52 1 0.40889930 0.68136714 0.81709754 1 0.07063 0 0.11032 0.111917 0 0.978585 0 +H H53 1 0.59110300 0.31863207 0.18290575 1 0.070683 0 0.110314 0.111894 0 0.978608 0 +H H54 1 0.32433701 0.84188414 0.75946349 1 0.10393 0 0.103701 0.105383 0 1.015894 0 +H H55 1 0.67566215 0.15811506 0.24054081 1 0.104258 0 0.103695 0.105405 0 1.015879 0 +H H56 1 0.33591308 0.56126654 0.03787743 1 0.088705 0 0.112774 0.126915 0 0.99357 0 +H H57 1 0.66408797 0.43873267 0.96212430 1 0.088666 0 0.112763 0.126895 0 0.993662 0 +C C58 1 0.89063806 0.61585889 0.60733582 1 1.54481 0 0.228658 0.610034 0 4.177937 0 +C C59 1 0.10934980 0.38413833 0.39266192 1 1.54461 0 0.228619 0.610012 0 4.17823 0 +C C60 1 0.61230966 0.88959341 0.89119018 1 1.546096 0 0.227763 0.611462 0 4.168866 0 +C C61 1 0.38769053 0.11040648 0.10880999 1 1.546235 0 0.227828 0.611498 0 4.168788 0 +C C62 1 0.61015542 0.61380697 0.88573884 1 1.568922 0 0.229049 0.604405 0 4.167727 0 +C C63 1 0.38984671 0.38619090 0.11426356 1 1.568894 0 0.229133 0.604556 0 4.167556 0 +C C64 1 0.88418823 0.89767586 0.60362890 1 1.50208 0 0.228307 0.60984 0 4.173846 0 +C C65 1 0.11580561 0.10232604 0.39637014 1 1.502344 0 0.228384 0.609988 0 4.173805 0 +C C66 1 0.89051373 0.61356251 0.88540148 1 1.535767 0 0.229581 0.606208 0 4.166581 0 +C C67 1 0.10948646 0.38643737 0.11460143 1 1.535639 0 0.229739 0.606499 0 4.165989 0 +C C68 1 0.60669399 0.88956870 0.61375274 1 1.624061 0 0.224684 0.603708 0 4.210749 0 +C C69 1 0.39330261 0.11043252 0.38624966 1 1.623958 0 0.224618 0.6036 0 4.210959 0 +C C70 1 0.55033874 0.04188607 0.48641669 1 0.287384 0 0.097878 0.066751 0 3.605987 0 +C C71 1 0.44965767 0.95811381 0.51358591 1 0.287655 0 0.097877 0.06675 0 3.605948 0 +C C72 1 0.44528353 0.07745976 0.51819059 1 -0.026517 0 -0.052024 -0.076141 0 3.569648 0 +C C73 1 0.55471352 0.92254012 0.48181169 1 -0.02672 0 -0.052002 -0.07608 0 3.569605 0 +C C74 1 0.45124116 0.05317678 0.44355872 1 0.052549 0 0.004585 -0.042357 0 3.639859 0 +C C75 1 0.54875566 0.94682377 0.55644335 1 0.052645 0 0.00456 -0.042461 0 3.639982 0 +C C76 1 0.55549038 0.01789683 0.41277204 1 -0.038073 0 -0.063016 -0.08903 0 3.603841 0 +C C77 1 0.44450644 0.98210372 0.58723002 1 -0.037986 0 -0.062985 -0.08893 0 3.603869 0 +C C78 1 0.48339421 0.04145526 0.92176860 1 -0.010028 0 -0.070361 -0.059308 0 3.617609 0 +C C79 1 0.51660495 0.95854396 0.07823241 1 -0.009906 0 -0.07032 -0.059342 0 3.617566 0 +C C80 1 0.51586355 0.07881216 0.95717911 1 -0.032076 0 -0.072035 -0.059236 0 3.620324 0 +C C81 1 0.48413623 0.92118705 0.04282105 1 -0.03186 0 -0.072046 -0.059251 0 3.620306 0 +C C82 1 0.44406275 0.05322995 0.05164357 1 -0.026443 0 -0.009726 -0.035772 0 3.655831 0 +C C83 1 0.55593641 0.94676927 0.94835690 1 -0.026566 0 -0.009713 -0.035795 0 3.655891 0 +C C84 1 0.41302188 0.01513662 0.01596144 1 -0.038862 0 -0.079437 -0.068681 0 3.635067 0 +C C85 1 0.58697728 0.98486260 0.98403958 1 -0.038967 0 -0.079506 -0.068712 0 3.635125 0 +C C86 1 0.96830924 0.00273304 0.44444820 1 -0.008835 0 -0.077331 -0.068769 0 3.646183 0 +C C87 1 0.03168312 0.99726953 0.55554906 1 -0.00848 0 -0.07727 -0.067692 0 3.64512 0 +C C88 1 0.06901679 0.96415590 0.43649824 1 -0.034025 0 -0.071156 -0.062041 0 3.62521 0 +C C89 1 0.93097471 0.03584734 0.56349857 1 -0.034425 0 -0.071186 -0.062361 0 3.625396 0 +C C90 1 0.05693729 0.04718770 0.45274433 1 0.022876 0 -0.007708 -0.032572 0 3.65618 0 +C C91 1 0.94305507 0.95281488 0.54725293 1 0.023367 0 -0.007719 -0.032308 0 3.656634 0 +C C92 1 0.95533213 0.08593306 0.46034293 1 -0.028092 0 -0.069536 -0.059052 0 3.616031 0 +C C93 1 0.04466000 0.91407018 0.53965411 1 -0.027952 0 -0.069535 -0.059418 0 3.61589 0 +C C94 1 0.09071512 0.49428172 0.72881407 1 -0.053814 0 -0.096168 -0.080012 0 4.04015 0 +C C95 1 0.90930991 0.50567607 0.27117477 1 -0.099861 0 -0.096527 -0.080474 0 4.040019 0 +C C96 1 0.06466041 0.51602895 0.65857327 1 0.013622 0 -0.095053 -0.134835 0 3.983541 0 +C C97 1 0.93536439 0.48393890 0.34140909 1 0.01443 0 -0.094645 -0.134369 0 3.98363 0 +C C98 1 0.04548793 0.45372629 0.65283696 1 -0.049689 0 -0.010327 0.07114 0 4.009399 0 +C C99 1 0.95449186 0.54625751 0.34717028 1 -0.049583 0 -0.010439 0.071016 0 4.009349 0 +C C100 1 0.05374666 0.36893539 0.71881332 1 0.007983 0 -0.091227 -0.131745 0 3.97597 0 +C C101 1 0.94618667 0.63106303 0.28121524 1 0.007872 0 -0.091009 -0.131405 0 3.975543 0 +C C102 1 0.07930394 0.34740796 0.78944781 1 -0.078799 0 -0.094234 -0.084208 0 4.037969 0 +C C103 1 0.92062216 0.65258575 0.21058884 1 -0.078668 0 -0.094492 -0.084556 0 4.037727 0 +C C104 1 0.09790358 0.40996273 0.79463342 1 -0.070551 0 -0.095084 -0.085478 0 4.027229 0 +C C105 1 0.90206883 0.59001303 0.20537759 1 -0.029125 0 -0.094899 -0.085112 0 4.026691 0 +C C106 1 0.06638378 0.42079060 0.52515752 1 -0.006212 0 -0.079881 -0.139087 0 3.947091 0 +C C107 1 0.93359582 0.57920124 0.47484532 1 -0.005358 0 -0.079767 -0.13906 0 3.947186 0 +C C108 1 0.04869389 0.44346095 0.44894807 1 -0.036043 0 -0.010119 -0.062022 0 3.938912 0 +C C109 1 0.95128778 0.55653224 0.55105308 1 -0.035082 0 -0.010251 -0.062247 0 3.939073 0 +C C110 1 0.98060835 0.52329839 0.42286095 1 0.03485 0 0.002685 0.056243 0 3.971238 0 +C C111 1 0.01937147 0.47669279 0.57714155 1 0.033397 0 0.002747 0.056418 0 3.97123 0 +C C112 1 0.08034733 0.78349112 0.76918119 1 -0.092454 0 -0.096573 -0.083732 0 4.052682 0 +C C113 1 0.91966384 0.21649480 0.23079795 1 -0.091081 0 -0.096503 -0.083495 0 4.052837 0 +C C114 1 0.07284585 0.69814771 0.81663698 1 -0.036099 0 -0.098797 -0.145102 0 3.99817 0 +C C115 1 0.92715094 0.30184356 0.18334229 1 -0.035898 0 -0.098796 -0.145247 0 3.998302 0 +C C116 1 0.00506400 0.68208469 0.89892082 1 -0.048234 0 -0.009184 0.078128 0 4.006548 0 +C C117 1 0.99494616 0.31790987 0.10107320 1 -0.048914 0 -0.009118 0.078324 0 4.006408 0 +C C118 1 0.94591691 0.75242552 0.93374810 1 -0.042006 0 -0.090706 -0.124341 0 3.974579 0 +C C119 1 0.05412609 0.24756500 0.06625626 1 -0.041316 0 -0.090731 -0.124676 0 3.974566 0 +C C120 1 0.95317398 0.83771703 0.88637986 1 -0.044636 0 -0.091613 -0.078638 0 4.023957 0 +C C121 1 0.04688764 0.16226681 0.11362185 1 -0.016816 0 -0.091499 -0.078198 0 4.023608 0 +C C122 1 0.02032384 0.85345679 0.80377557 1 0.041829 0 -0.096239 -0.09139 0 4.035371 0 +C C123 1 0.97971994 0.14652576 0.19621261 1 0.014853 0 -0.096392 -0.091672 0 4.035346 0 +C C124 1 0.05030183 0.53144537 0.00690151 1 0.041851 0 -0.078955 -0.141646 0 3.953398 0 +C C125 1 0.94970007 0.46855317 0.99310012 1 0.041675 0 -0.078942 -0.141655 0 3.953504 0 +C C126 1 0.05193474 0.44279222 0.05638923 1 -0.02527 0 -0.009328 -0.069053 0 3.934271 0 +C C127 1 0.94806802 0.55720566 0.94361121 1 -0.024684 0 -0.009334 -0.068974 0 3.934362 0 +C C128 1 0.00057778 0.40992484 0.04989715 1 -0.051533 0 0.00642 0.059159 0 3.957999 0 +C C129 1 0.99942583 0.59007238 0.95010319 1 -0.052343 0 0.006473 0.059184 0 3.957863 0 +C C130 1 0.32968867 0.83852618 0.94403532 1 0.149976 0 0.074846 0.074848 0 3.942389 0 +C C131 1 0.67030843 0.16147167 0.05597122 1 0.150044 0 0.07485 0.074832 0 3.942317 0 +C C132 1 0.37650020 0.74817039 0.97798934 1 0.028637 0 -0.073612 -0.161014 0 3.915511 0 +C C133 1 0.62349838 0.25182680 0.02201624 1 0.029804 0 -0.073558 -0.160913 0 3.915472 0 +C C134 1 0.40663029 0.69117965 0.93124265 1 -0.012083 0 0.003655 0.095861 0 3.986303 0 +C C135 1 0.59337054 0.30882023 0.06876050 1 -0.012551 0 0.003601 0.095716 0 3.986362 0 +C C136 1 0.38624025 0.72584335 0.85323128 1 0.013985 0 -0.072834 -0.104267 0 3.919618 0 +C C137 1 0.61376057 0.27415653 0.14677187 1 0.013836 0 -0.07276 -0.104136 0 3.919614 0 +C C138 1 0.33865980 0.81654968 0.82063761 1 -0.054796 0 -0.083679 -0.064401 0 4.003348 0 +C C139 1 0.66133999 0.18344952 0.17936638 1 -0.055051 0 -0.08372 -0.064481 0 4.00342 0 +C C140 1 0.31046653 0.87419323 0.86558805 1 0.005967 0 -0.080225 -0.128926 0 3.978432 0 +C C141 1 0.68953205 0.12580396 0.13441808 1 0.005942 0 -0.080249 -0.128928 0 3.978376 0 +C C142 1 0.40835121 0.53516247 0.02058587 1 -0.039806 0 -0.076727 -0.137218 0 3.938366 0 +C C143 1 0.59165024 0.46483742 0.97941587 1 -0.039145 0 -0.076718 -0.137238 0 3.938339 0 +C C144 1 0.44918789 0.44258144 0.05545040 1 -0.004146 0 -0.007259 -0.065271 0 3.925384 0 +C C145 1 0.55081293 0.55741844 0.94455220 1 -0.003902 0 -0.007179 -0.065097 0 3.925258 0 +C C146 1 0.54297951 0.40606644 0.03462059 1 0.046317 0 0.008518 0.061111 0 3.950547 0 +C C147 1 0.45702153 0.59393278 0.96538058 1 0.046785 0 0.008399 0.060926 0 3.950638 0 +N N148 1 0.60055903 0.09202095 0.47392922 1 0.395059 0 0.058491 0.511446 0 4.230336 0 +N N149 1 0.39943761 0.90797825 0.52607414 1 0.395023 0 0.058526 0.511479 0 4.230293 0 +N N150 1 0.29954942 0.89863324 0.99279568 1 0.376452 0 0.060523 0.521176 0 4.195098 0 +N N151 1 0.70044602 0.10136394 0.00721202 1 0.376106 0 0.060622 0.521253 0 4.194975 0 +O O152 1 0.74981204 0.75296404 0.74725724 1 -1.20894 0 -0.572914 -1.032101 0 2.545416 0 +O O153 1 0.25018604 0.24703651 0.25274365 1 -1.208866 0 -0.572917 -1.032076 0 2.54528 0 +O O154 1 0.87229445 0.70003174 0.56600542 1 -1.162822 0 -0.31646 -0.546154 0 2.325084 0 +O O155 1 0.12768837 0.29996548 0.43399098 1 -1.162952 0 -0.316442 -0.546189 0 2.325205 0 +O O156 1 0.57041945 0.86327852 0.87464660 1 -1.17045 0 -0.32424 -0.556474 0 2.323328 0 +O O157 1 0.42958084 0.13671734 0.12535715 1 -1.170518 0 -0.324226 -0.556442 0 2.323353 0 +O O158 1 0.69388695 0.57262385 0.87065970 1 -1.174341 0 -0.310031 -0.536287 0 2.331698 0 +O O159 1 0.30611518 0.42737401 0.12934379 1 -1.17422 0 -0.310064 -0.536364 0 2.331607 0 +O O160 1 0.86875549 0.87032394 0.68751415 1 -1.155045 0 -0.315521 -0.546467 0 2.336826 0 +O O161 1 0.13124200 0.12967462 0.31248473 1 -1.155151 0 -0.315578 -0.546592 0 2.336913 0 +O O162 1 0.86573861 0.57174842 0.86742072 1 -1.158532 0 -0.311686 -0.541089 0 2.349526 0 +O O163 1 0.13426993 0.42825284 0.13257080 1 -1.158193 0 -0.311778 -0.541249 0 2.349341 0 +O O164 1 0.68946599 0.85915937 0.57199623 1 -1.175511 0 -0.313406 -0.540721 0 2.313403 0 +O O165 1 0.31052957 0.14084117 0.42800701 1 -1.175486 0 -0.313363 -0.540678 0 2.31353 0 +O O166 1 0.87014376 0.69803032 0.85937675 1 -1.179188 0 -0.302249 -0.535858 0 2.405296 0 +O O167 1 0.12984786 0.30196885 0.14063569 1 -1.179235 0 -0.302349 -0.535984 0 2.405097 0 +O O168 1 0.56781745 0.87709080 0.69677362 1 -1.168631 0 -0.304059 -0.525231 0 2.330371 0 +O O169 1 0.43217959 0.12290907 0.30322921 1 -1.168596 0 -0.304053 -0.525217 0 2.330475 0 +O O170 1 0.57247742 0.69800665 0.85561120 1 -1.181607 0 -0.304102 -0.5374 0 2.399242 0 +O O171 1 0.42752488 0.30199258 0.14438716 1 -1.181671 0 -0.304103 -0.537401 0 2.399291 0 +O O172 1 0.85533060 0.88099046 0.56435699 1 -1.159165 0 -0.318452 -0.548754 0 2.322159 0 +O O173 1 0.14466307 0.11901010 0.43564280 1 -1.158857 0 -0.318481 -0.54878 0 2.322109 0 +O O174 1 0.86036512 0.57725921 0.69095657 1 -1.173039 0 -0.310514 -0.543855 0 2.354799 0 +O O175 1 0.13963364 0.42273933 0.30904498 1 -1.172661 0 -0.310563 -0.54396 0 2.355054 0 +O O176 1 0.69666463 0.87157167 0.86295924 1 -1.161651 0 -0.31317 -0.543107 0 2.331293 0 +O O177 1 0.30333398 0.12843292 0.13703722 1 -1.161626 0 -0.313247 -0.543206 0 2.331281 0 +O O178 1 0.61672689 0.15091082 0.40027481 1 -0.456238 0 -0.137047 -0.340936 0 1.877015 0 +O O179 1 0.62009719 0.07433923 0.53809740 1 -0.445651 0 -0.125757 -0.316582 0 1.865929 0 +O O180 1 0.38327101 0.84908839 0.59972848 1 -0.4563 0 -0.137048 -0.340948 0 1.87696 0 +O O181 1 0.37989860 0.92566065 0.46190551 1 -0.445627 0 -0.125834 -0.316654 0 1.865972 0 +O O182 1 0.26254093 0.97986278 0.95883098 1 -0.463352 0 -0.145027 -0.353344 0 1.875675 0 +O O183 1 0.31273143 0.86486155 0.06503120 1 -0.464605 0 -0.137296 -0.345194 0 1.88923 0 +O O184 1 0.68726508 0.13513429 0.93497662 1 -0.464429 0 -0.137361 -0.345222 0 1.889069 0 +O O185 1 0.73745388 0.02013439 0.04117758 1 -0.463207 0 -0.145091 -0.353438 0 1.875729 0 diff --git a/qmof_database/relaxed_structures/qmof-767dd1d.cif b/qmof_database/relaxed_structures/qmof-767dd1d.cif new file mode 100644 index 0000000000000000000000000000000000000000..078b3004af88a1a324aee52d185cf41c9e05d23d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-767dd1d.cif @@ -0,0 +1,111 @@ +# generated using pymatgen +data_ErH12C11O8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.70424394 +_cell_length_b 9.95020691 +_cell_length_c 10.47597454 +_cell_angle_alpha 93.58861728 +_cell_angle_beta 107.61585918 +_cell_angle_gamma 108.56999059 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ErH12C11O8 +_chemical_formula_sum 'Er2 H24 C22 O16' +_cell_volume 621.53808437 +_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 +Er Er0 1 0.76087634 0.58507222 0.42241047 1 0 2.292876 0 1.570742 0 0 2.14567 0 2.036285 0 0 2.281729 0 1.835178 0 0 1.506687 2.108388 0 2.066064 0 +Er Er1 1 0.23912156 0.41492247 0.57758499 1 0 2.292886 0 1.570689 0 0 2.145642 0 2.036283 0 0 2.281722 0 1.835125 0 0 1.506686 2.108361 0 2.066048 0 +H H2 1 0.59373209 0.67211879 0.04561399 1 0 0.126413 0 0.939955 0 0 0.133596 0 1.00468 0 0 0.138312 0 0.999935 0 0 0.116184 0.130197 0 1.007883 0 +H H3 1 0.40626504 0.32788022 0.95438537 1 0 0.126393 0 0.939949 0 0 0.133532 0 1.004716 0 0 0.138243 0 0.999988 0 0 0.116172 0.130136 0 1.007915 0 +H H4 1 0.59425678 0.95088515 0.74680079 1 0 0.10047 0 0.932314 0 0 0.113226 0 0.986356 0 0 0.117125 0 0.983043 0 0 0.108198 0.110328 0 0.988867 0 +H H5 1 0.40575190 0.04911494 0.25319993 1 0 0.100454 0 0.932344 0 0 0.113222 0 0.986371 0 0 0.117131 0 0.983048 0 0 0.108196 0.110325 0 0.988883 0 +H H6 1 0.80208489 0.16351317 0.93170796 1 0 0.086604 0 0.97195 0 0 0.095617 0 1.0386 0 0 0.097657 0 1.039259 0 0 0.101471 0.094316 0 1.037913 0 +H H7 1 0.19791909 0.83648693 0.06829375 1 0 0.086602 0 0.971938 0 0 0.095594 0 1.03862 0 0 0.097629 0 1.039281 0 0 0.101473 0.09429 0 1.037947 0 +H H8 1 0.91782273 0.13134369 0.17325098 1 0 0.101144 0 0.945075 0 0 0.110519 0 1.008189 0 0 0.113994 0 1.005534 0 0 0.107664 0.108058 0 1.009911 0 +H H9 1 0.08217849 0.86865426 0.82675103 1 0 0.101176 0 0.945107 0 0 0.110558 0 1.008197 0 0 0.114033 0 1.005546 0 0 0.107686 0.108095 0 1.009921 0 +H H10 1 0.97031286 0.34535167 0.80879723 1 0 0.107902 0 0.931108 0 0 0.120804 0 0.994147 0 0 0.122399 0 0.994524 0 0 0.107947 0.119341 0 0.994528 0 +H H11 1 0.02968468 0.65465386 0.19121019 1 0 0.107937 0 0.931078 0 0 0.120825 0 0.994106 0 0 0.122421 0 0.994483 0 0 0.107967 0.119364 0 0.99449 0 +H H12 1 0.69989150 0.33634078 0.81173374 1 0 0.116966 0 0.935296 0 0 0.130229 0 0.995327 0 0 0.133003 0 0.993827 0 0 0.107006 0.128307 0 0.996383 0 +H H13 1 0.30010450 0.66366470 0.18826669 1 0 0.116932 0 0.935408 0 0 0.130234 0 0.995373 0 0 0.132984 0 0.993903 0 0 0.107007 0.128312 0 0.99643 0 +H H14 1 0.86534816 0.59172509 0.93277226 1 0 0.070332 0 0.938945 0 0 0.090068 0 0.9971 0 0 0.090451 0 0.998448 0 0 0.092111 0.089904 0 0.995736 0 +H H15 1 0.13464313 0.40828041 0.06722916 1 0 0.070305 0 0.938989 0 0 0.090049 0 0.997153 0 0 0.090432 0 0.998504 0 0 0.092108 0.089885 0 0.995787 0 +H H16 1 0.13218814 0.60262557 0.92623666 1 0 0.071156 0 0.939829 0 0 0.089736 0 0.999472 0 0 0.090263 0 1.000633 0 0 0.091707 0.089321 0 0.998689 0 +H H17 1 0.86780590 0.39738209 0.07376732 1 0 0.071148 0 0.939738 0 0 0.089752 0 0.999373 0 0 0.09028 0 1.000531 0 0 0.091698 0.089338 0 0.998584 0 +H H18 1 0.63550898 0.73988896 0.60961809 1 0 0.436246 0 0.870327 0 0 0.405738 0 0.933006 0 0 0.416392 0 0.917683 0 0 0.298682 0.398228 0 0.944003 0 +H H19 1 0.36449597 0.26011005 0.39038185 1 0 0.436216 0 0.870384 0 0 0.405736 0 0.933 0 0 0.416393 0 0.917675 0 0 0.298701 0.398231 0 0.943994 0 +H H20 1 0.24169886 0.76546653 0.55705776 1 0 0.454144 0 0.834057 0 0 0.425076 0 0.892114 0 0 0.436485 0 0.875532 0 0 0.30775 0.417177 0 0.903729 0 +H H21 1 0.75830297 0.23453248 0.44294157 1 0 0.454172 0 0.834022 0 0 0.425102 0 0.892084 0 0 0.436506 0 0.87551 0 0 0.307757 0.417203 0 0.903701 0 +H H22 1 0.86109800 0.86203945 0.60755296 1 0 0.450603 0 0.84827 0 0 0.418248 0 0.913773 0 0 0.429866 0 0.896772 0 0 0.297555 0.410142 0 0.925726 0 +H H23 1 0.13890480 0.13795848 0.39244554 1 0 0.450698 0 0.848134 0 0 0.4183 0 0.91372 0 0 0.429921 0 0.896714 0 0 0.297589 0.410199 0 0.925668 0 +H H24 1 0.10789035 0.86187511 0.46276250 1 0 0.444924 0 0.849889 0 0 0.413533 0 0.912222 0 0 0.425584 0 0.894838 0 0 0.302154 0.405 0 0.924661 0 +H H25 1 0.89211305 0.13812390 0.53723617 1 0 0.444944 0 0.849852 0 0 0.413568 0 0.912163 0 0 0.425611 0 0.894791 0 0 0.302172 0.405035 0 0.924599 0 +C C26 1 0.83494445 0.87227108 0.26720052 1 0 0.692666 0 3.862356 0 0 0.641889 0 4.154836 0 0 0.676887 0 4.148048 0 0 0.227879 0.618307 0 4.160204 0 +C C27 1 0.16505522 0.12772686 0.73279928 1 0 0.692715 0 3.862403 0 0 0.641966 0 4.154853 0 0 0.676965 0 4.148062 0 0 0.227901 0.618351 0 4.160256 0 +C C28 1 0.76165464 0.89945687 0.12457482 1 0 -0.087966 0 3.773342 0 0 -0.062827 0 4.009842 0 0 -0.072772 0 4.032865 0 0 -0.018898 -0.056199 0 3.993686 0 +C C29 1 0.23834584 0.10054537 0.87542441 1 0 -0.088142 0 3.773431 0 0 -0.063002 0 4.009939 0 0 -0.072939 0 4.032952 0 0 -0.018942 -0.056365 0 3.993771 0 +C C30 1 0.63957672 0.77996433 0.02065716 1 0 -0.063295 0 3.685068 0 0 -0.101817 0 3.936363 0 0 -0.097923 0 3.952718 0 0 -0.071286 -0.103924 0 3.924325 0 +C C31 1 0.36042921 0.22003361 0.97934291 1 0 -0.06323 0 3.684987 0 0 -0.101711 0 3.93631 0 0 -0.097824 0 3.952666 0 0 -0.071269 -0.103818 0 3.92426 0 +C C32 1 0.58033950 0.79762781 0.88459107 1 0 -0.085945 0 3.782793 0 0 -0.060884 0 4.022106 0 0 -0.070753 0 4.044821 0 0 -0.022554 -0.05426 0 4.006183 0 +C C33 1 0.41965860 0.20237014 0.11541033 1 0 -0.085925 0 3.782714 0 0 -0.060891 0 4.022045 0 0 -0.070751 0 4.044757 0 0 -0.022551 -0.054262 0 4.006106 0 +C C34 1 0.63906722 0.93655076 0.85272257 1 0 -0.039053 0 3.697379 0 0 -0.068782 0 3.951318 0 0 -0.065454 0 3.968642 0 0 -0.072841 -0.070536 0 3.939432 0 +C C35 1 0.36093989 0.06344934 0.14727880 1 0 -0.039059 0 3.697315 0 0 -0.068782 0 3.951235 0 0 -0.065463 0 3.968559 0 0 -0.072827 -0.070532 0 3.939346 0 +C C36 1 0.75739113 0.05597865 0.95670266 1 0 -0.072249 0 3.761805 0 0 -0.084368 0 4.01956 0 0 -0.090023 0 4.043734 0 0 -0.085352 -0.08086 0 4.003171 0 +C C37 1 0.24261324 0.94401927 0.04329520 1 0 -0.072186 0 3.761726 0 0 -0.084296 0 4.019484 0 0 -0.089948 0 4.043658 0 0 -0.085337 -0.080799 0 4.00311 0 +C C38 1 0.82129724 0.03806845 0.09216492 1 0 -0.042659 0 3.709582 0 0 -0.070501 0 3.960449 0 0 -0.068035 0 3.980267 0 0 -0.071679 -0.071608 0 3.946782 0 +C C39 1 0.17870123 0.96192734 0.90783549 1 0 -0.042673 0 3.709524 0 0 -0.070523 0 3.960392 0 0 -0.06805 0 3.9802 0 0 -0.071686 -0.071614 0 3.946713 0 +C C40 1 0.45982532 0.66715233 0.77761234 1 0 0.650903 0 3.895499 0 0 0.600295 0 4.186988 0 0 0.633702 0 4.186165 0 0 0.206216 0.577047 0 4.192138 0 +C C41 1 0.54017807 0.33284669 0.22238824 1 0 0.650944 0 3.895427 0 0 0.600342 0 4.186927 0 0 0.633744 0 4.186113 0 0 0.20621 0.577102 0 4.192068 0 +C C42 1 0.81409154 0.46256733 0.67548254 1 0 0.793571 0 3.732015 0 0 0.75297 0 4.018874 0 0 0.789565 0 4.014812 0 0 0.241209 0.727839 0 4.028114 0 +C C43 1 0.18590775 0.53743276 0.32451635 1 0 0.793746 0 3.731813 0 0 0.753107 0 4.018711 0 0 0.78971 0 4.014627 0 0 0.241205 0.727994 0 4.027923 0 +C C44 1 0.86070010 0.40755617 0.80815686 1 0 -0.271532 0 3.62664 0 0 -0.310653 0 3.876069 0 0 -0.316019 0 3.881023 0 0 -0.1549 -0.306574 0 3.872202 0 +C C45 1 0.13929805 0.59245040 0.19184501 1 0 -0.27172 0 3.626859 0 0 -0.310794 0 3.876209 0 0 -0.31615 0 3.881171 0 0 -0.154976 -0.306712 0 3.872329 0 +C C46 1 0.97509364 0.52947889 0.93331617 1 0 -0.071667 0 3.626342 0 0 -0.109395 0 3.881629 0 0 -0.109372 0 3.894313 0 0 -0.155668 -0.109088 0 3.872248 0 +C C47 1 0.02490354 0.47052877 0.06668652 1 0 -0.071504 0 3.626326 0 0 -0.109294 0 3.881622 0 0 -0.109265 0 3.894303 0 0 -0.155614 -0.108998 0 3.872238 0 +O O48 1 0.72363346 0.75076706 0.28884025 1 0 -0.746685 0 2.072092 0 0 -0.69335 0 2.332396 0 0 -0.732418 0 2.317384 0 0 -0.415013 -0.674672 0 2.338898 0 +O O49 1 0.27636523 0.24923196 0.71116037 1 0 -0.746664 0 2.072051 0 0 -0.693323 0 2.332332 0 0 -0.7324 0 2.317323 0 0 -0.415011 -0.674638 0 2.338836 0 +O O50 1 0.00653262 0.96459413 0.35712881 1 0 -0.627867 0 1.997056 0 0 -0.565438 0 2.211036 0 0 -0.590128 0 2.198434 0 0 -0.300542 -0.547708 0 2.219147 0 +O O51 1 0.99346668 0.03540596 0.64286912 1 0 -0.627835 0 1.997037 0 0 -0.565465 0 2.211012 0 0 -0.590152 0 2.198417 0 0 -0.300562 -0.547718 0 2.219138 0 +O O52 1 0.41056523 0.54272847 0.80828739 1 0 -0.652625 0 1.983662 0 0 -0.608701 0 2.229206 0 0 -0.641646 0 2.220255 0 0 -0.354725 -0.592153 0 2.2342 0 +O O53 1 0.58943719 0.45727161 0.19171115 1 0 -0.652668 0 1.983631 0 0 -0.608736 0 2.229159 0 0 -0.641682 0 2.220216 0 0 -0.354724 -0.592199 0 2.234171 0 +O O54 1 0.40793234 0.68016752 0.65006999 1 0 -0.740177 0 2.112527 0 0 -0.669635 0 2.337208 0 0 -0.703327 0 2.325909 0 0 -0.357473 -0.651396 0 2.344435 0 +O O55 1 0.59207105 0.31983151 0.34993155 1 0 -0.740172 0 2.112536 0 0 -0.669661 0 2.337237 0 0 -0.703356 0 2.325942 0 0 -0.357499 -0.651433 0 2.344466 0 +O O56 1 0.62129473 0.46601195 0.61209787 1 0 -0.78414 0 2.102672 0 0 -0.727217 0 2.360563 0 0 -0.772499 0 2.348766 0 0 -0.397078 -0.708202 0 2.36662 0 +O O57 1 0.37870219 0.53398382 0.38789937 1 0 -0.784169 0 2.102527 0 0 -0.727258 0 2.360469 0 0 -0.772547 0 2.348676 0 0 -0.397048 -0.708256 0 2.366525 0 +O O58 1 0.96873437 0.51000692 0.62372201 1 0 -0.812748 0 2.099915 0 0 -0.757547 0 2.359165 0 0 -0.804748 0 2.348827 0 0 -0.413192 -0.737558 0 2.364606 0 +O O59 1 0.03126627 0.48998994 0.37627697 1 0 -0.812793 0 2.099878 0 0 -0.757599 0 2.359159 0 0 -0.804784 0 2.348788 0 0 -0.41319 -0.737613 0 2.364589 0 +O O60 1 0.77217769 0.75638016 0.58480348 1 0 -0.95676 0 1.890467 0 0 -0.910367 0 2.094986 0 0 -0.941084 0 2.055197 0 0 -0.671957 -0.896408 0 2.117898 0 +O O61 1 0.22782393 0.24361561 0.41519467 1 0 -0.956802 0 1.890391 0 0 -0.9104 0 2.094946 0 0 -0.941123 0 2.05515 0 0 -0.672006 -0.896446 0 2.117849 0 +O O62 1 0.11023980 0.76519640 0.48180904 1 0 -0.941607 0 1.905014 0 0 -0.885735 0 2.098774 0 0 -0.917226 0 2.060249 0 0 -0.657258 -0.870757 0 2.121604 0 +O O63 1 0.88976203 0.23480261 0.51818933 1 0 -0.941672 0 1.904967 0 0 -0.885791 0 2.098703 0 0 -0.917282 0 2.06019 0 0 -0.657293 -0.870815 0 2.121535 0 diff --git a/qmof_database/relaxed_structures/qmof-7aa1e33.cif b/qmof_database/relaxed_structures/qmof-7aa1e33.cif new file mode 100644 index 0000000000000000000000000000000000000000..1e27882a634784b871abe21915f7fa491efdea4e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-7aa1e33.cif @@ -0,0 +1,91 @@ +# generated using pymatgen +data_FeP2H12C6(NO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.59283311 +_cell_length_b 8.72260483 +_cell_length_c 8.35060734 +_cell_angle_alpha 70.30430879 +_cell_angle_beta 80.44597187 +_cell_angle_gamma 81.37514397 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural FeP2H12C6(NO3)2 +_chemical_formula_sum 'Fe2 P4 H24 C12 N4 O12' +_cell_volume 578.11523195 +_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 +Fe Fe0 1 0.24489168 0.55932459 0.42614771 1 1.63764 3.966664 0.90327 1.331597 4.680072 2.735671 3.904 +Fe Fe1 1 0.75510442 0.44066794 0.57385995 1 1.637648 3.966663 0.903288 1.331629 4.680084 2.735711 3.904 +P P2 1 0.56901435 0.53854986 0.23271153 1 3.217625 -0.00346 0.343688 1.252634 -0.005299 5.38344 -0.002 +P P3 1 0.07430679 0.23617969 0.45522107 1 3.282789 0.025218 0.368315 1.314608 0.025889 5.316948 0.024 +P P4 1 0.43098790 0.46143452 0.76729118 1 3.216887 -0.00344 0.34376 1.252622 -0.005286 5.382799 -0.002 +P P5 1 0.92569037 0.76381716 0.54477626 1 3.28289 0.025218 0.368471 1.31478 0.025888 5.316249 0.024 +H H6 1 0.68128835 0.77280263 0.00642534 1 0.06303 -0.001509 0.122346 0.141149 -0.000881 0.974755 -0.001 +H H7 1 0.62194235 0.62898428 0.92293867 1 0.161156 -0.005666 0.12431 0.160778 -0.004272 1.017596 -0.005 +H H8 1 0.10957137 0.99142670 0.68421778 1 0.154412 0.025468 0.12437 0.16384 0.009674 1.000373 0.019 +H H9 1 0.19184519 0.15442905 0.71908567 1 0.075651 0.000199 0.118175 0.130034 -0.000573 1.019934 0.0 +H H10 1 0.93262301 0.76790775 0.03463861 1 0.082851 0.00033 0.118103 0.104847 0.000419 0.962561 0.0 +H H11 1 0.96931693 0.58269233 0.20745884 1 0.090659 -0.02682 0.108861 0.087131 -0.021571 1.028438 -0.018 +H H12 1 0.87311651 0.31668371 0.15945034 1 0.121871 -0.026549 0.115199 0.108771 -0.021406 1.005056 -0.02 +H H13 1 0.78041659 0.36917969 0.96861208 1 0.092979 0.000292 0.117928 0.110788 0.000229 0.981567 0.0 +H H14 1 0.44562504 0.11324332 0.73471250 1 0.069109 0.000499 0.111786 0.099107 -0.000371 1.002306 0.0 +H H15 1 0.49116956 0.89923946 0.75680297 1 0.087886 0.034305 0.116937 0.115608 0.013034 0.977554 0.022 +H H16 1 0.38265586 0.80802037 0.53078831 1 0.133319 0.031085 0.114049 0.107303 0.012102 1.032902 0.023 +H H17 1 0.27021916 0.96766794 0.38113458 1 0.142403 -3e-06 0.117948 0.117807 -0.000573 1.005423 0.0 +H H18 1 0.31871482 0.22719067 0.99358198 1 0.062962 -0.001509 0.12235 0.141145 -0.000881 0.974694 -0.001 +H H19 1 0.37806528 0.37101843 0.07706405 1 0.16108 -0.005662 0.124315 0.160762 -0.004269 1.01753 -0.005 +H H20 1 0.89042908 0.00857870 0.31578029 1 0.154357 0.025473 0.124392 0.163882 0.009675 1.000286 0.019 +H H21 1 0.80814576 0.84557758 0.28090156 1 0.0757 0.000198 0.118166 0.130002 -0.000573 1.019873 0.0 +H H22 1 0.06737883 0.23209065 0.96536926 1 0.082828 0.00033 0.118063 0.104791 0.000419 0.962635 0.0 +H H23 1 0.03068993 0.41729610 0.79255461 1 0.090797 -0.026814 0.10879 0.087045 -0.021569 1.028629 -0.018 +H H24 1 0.12688325 0.68330484 0.84055711 1 0.121829 -0.026539 0.115226 0.108811 -0.021397 1.005037 -0.019 +H H25 1 0.21958182 0.63081470 0.03138722 1 0.092909 0.000293 0.117947 0.110831 0.000229 0.98155 0.0 +H H26 1 0.55438027 0.88675786 0.26528284 1 0.069087 0.000499 0.111794 0.099074 -0.000371 1.002287 0.0 +H H27 1 0.50883575 0.10076166 0.24319120 1 0.08785 0.034306 0.116964 0.115653 0.013033 0.97758 0.022 +H H28 1 0.61734712 0.19197976 0.46920786 1 0.133346 0.031085 0.114059 0.107332 0.012103 1.03292 0.023 +H H29 1 0.72978239 0.03234062 0.61885483 1 0.142465 -2e-06 0.117969 0.117844 -0.000574 1.005356 0.0 +C C30 1 0.68277910 0.64219624 0.02345552 1 -0.042377 0.003945 -0.055766 -0.36948 -0.005505 3.881712 0.01 +C C31 1 0.18649960 0.09257388 0.62579844 1 -0.11803 0.027012 -0.057538 -0.384198 0.01242 3.8907 0.009 +C C32 1 0.96217308 0.63498332 0.06848172 1 0.304191 -0.014748 -0.048366 -0.091192 -0.021229 3.894685 -0.008 +C C33 1 0.87321160 0.39893633 0.02566028 1 0.296017 -0.016772 -0.050075 -0.1035 -0.023194 3.875011 -0.009 +C C34 1 0.47296477 0.02406041 0.66527487 1 0.329888 0.022543 -0.046331 -0.095363 0.011263 3.869908 0.012 +C C35 1 0.37053069 0.93954231 0.45539678 1 0.260043 0.025296 -0.054999 -0.119564 0.01217 3.870326 0.014 +C C36 1 0.31721912 0.35780452 0.97654603 1 -0.042209 0.003957 -0.055704 -0.369395 -0.005493 3.881583 0.01 +C C37 1 0.81349973 0.90742991 0.37419209 1 -0.118098 0.027023 -0.057537 -0.384165 0.012423 3.890395 0.009 +C C38 1 0.03782408 0.36501320 0.93153133 1 0.304223 -0.014751 -0.048256 -0.091025 -0.021227 3.895092 -0.008 +C C39 1 0.12678550 0.60106215 0.97434359 1 0.296222 -0.016774 -0.050136 -0.103565 -0.023197 3.874924 -0.009 +C C40 1 0.52703572 0.97594363 0.33472135 1 0.329953 0.02254 -0.046326 -0.095344 0.011263 3.869909 0.012 +C C41 1 0.62946511 0.06046065 0.54459709 1 0.259995 0.025291 -0.055007 -0.119637 0.012167 3.870553 0.014 +N N42 1 0.84276966 0.56755866 0.01864586 1 -1.068503 -0.235677 -0.255882 0.095013 -0.239391 3.541411 -0.185 +N N43 1 0.34447729 0.03396324 0.57063214 1 -1.06424 0.292912 -0.251961 0.109384 0.141411 3.510094 0.225 +N N44 1 0.15722856 0.43244210 0.98135569 1 -1.068693 -0.235587 -0.25593 0.094902 -0.2393 3.541537 -0.184 +N N45 1 0.65552562 0.96603933 0.42936306 1 -1.064252 0.29293 -0.251963 0.109356 0.14142 3.510162 0.225 +O O46 1 0.40871409 0.64933847 0.24765452 1 -1.364523 0.186991 -0.372843 -0.718879 0.09196 2.205904 0.136 +O O47 1 0.67270001 0.54948574 0.36582036 1 -1.364662 0.202226 -0.377161 -0.756857 0.099611 2.363309 0.151 +O O48 1 0.15679190 0.39819267 0.37926498 1 -1.35484 0.212422 -0.370861 -0.748766 0.103757 2.369706 0.16 +O O49 1 0.91367641 0.27094077 0.56366544 1 -1.357325 0.218838 -0.376098 -0.742418 0.107093 2.301346 0.163 +O O50 1 0.54830816 0.36779692 0.24302352 1 -1.441386 0.020019 -0.355161 -0.717594 0.008752 2.139354 0.016 +O O51 1 0.06009750 0.16309578 0.32058960 1 -1.427595 0.034874 -0.352303 -0.702562 0.014343 2.091808 0.029 +O O52 1 0.59129234 0.35066460 0.75235306 1 -1.364173 0.186965 -0.372833 -0.718937 0.091951 2.206262 0.136 +O O53 1 0.32731732 0.45050915 0.63416586 1 -1.364688 0.202222 -0.377148 -0.756841 0.099605 2.363264 0.151 +O O54 1 0.84320395 0.60180874 0.62072353 1 -1.354829 0.212416 -0.370792 -0.748784 0.103756 2.369885 0.16 +O O55 1 0.08632513 0.72906805 0.43632865 1 -1.357338 0.218813 -0.376093 -0.742459 0.107085 2.301161 0.163 +O O56 1 0.45169290 0.63222742 0.75697994 1 -1.441238 0.020045 -0.355295 -0.717648 0.008766 2.138499 0.016 +O O57 1 0.93987458 0.83690852 0.67942225 1 -1.427544 0.034877 -0.352475 -0.702689 0.014344 2.091229 0.029 diff --git a/qmof_database/relaxed_structures/qmof-7b7e338.cif b/qmof_database/relaxed_structures/qmof-7b7e338.cif new file mode 100644 index 0000000000000000000000000000000000000000..0e78937930cf95f60115d9f816f75bfe63d248a9 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-7b7e338.cif @@ -0,0 +1,89 @@ +# generated using pymatgen +data_CoP2H9C3NO7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.45975765 +_cell_length_b 8.58040950 +_cell_length_c 8.46228312 +_cell_angle_alpha 92.08256146 +_cell_angle_beta 89.41719820 +_cell_angle_gamma 96.09951482 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoP2H9C3NO7 +_chemical_formula_sum 'Co2 P4 H18 C6 N2 O14' +_cell_volume 393.91963915 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Co Co0 1 0.83847825 0.90415926 0.13373187 1 1.196185 -2.837205 1.760384 -2.615 1.167721 -2.843744 2.14658 -2.684 1.242225 -2.889971 2.078222 -2.752 0.663083 1.102223 -2.793354 2.200837 -2.615 +Co Co1 1 0.16152726 0.09584072 0.86626832 1 1.196226 2.837209 1.760293 2.615 1.167754 2.843743 2.14648 2.684 1.242275 2.889969 2.078126 2.752 0.663109 1.102273 2.793355 2.200735 2.615 +P P2 1 0.28971601 0.87461789 0.33626814 1 1.449834 -0.004085 4.725421 -0.002 1.292686 -0.005932 5.22884 -0.004 1.342782 -0.004457 5.192759 -0.003 0.366764 1.256809 -0.007606 5.252415 -0.005 +P P3 1 0.71028608 0.12538217 0.66373062 1 1.449835 0.004088 4.725383 0.002 1.292704 0.005933 5.228793 0.004 1.342795 0.004463 5.19272 0.003 0.366786 1.256825 0.007606 5.252376 0.005 +P P4 1 0.30444780 0.75073722 0.00105949 1 1.435023 -0.000692 4.85601 0.0 1.276975 -0.001745 5.361206 -0.001 1.329419 -0.001218 5.326345 -0.001 0.343241 1.237797 -0.002307 5.385794 -0.001 +P P5 1 0.69555562 0.24926046 0.99893928 1 1.434926 0.00069 4.856033 0.0 1.27693 0.001746 5.361176 0.001 1.329375 0.001227 5.326302 0.001 0.343198 1.237731 0.002307 5.385802 0.001 +H H6 1 0.26239879 0.25739712 0.19500500 1 0.343467 -7.8e-05 0.864587 0.0 0.323834 -7.5e-05 0.924196 0.0 0.331811 -0.0001 0.918281 0.0 0.312915 0.318158 -4.1e-05 0.928469 0.0 +H H7 1 0.73760472 0.74260403 0.80499748 1 0.343476 7.9e-05 0.864561 0.0 0.323821 7.5e-05 0.924194 0.0 0.331797 0.000101 0.918278 0.0 0.312891 0.318158 4.1e-05 0.928437 0.0 +H H8 1 0.09832000 0.21041049 0.35774980 1 0.346709 9.9e-05 0.842073 0.0 0.326815 0.000123 0.89971 0.0 0.334292 0.000133 0.893958 0.0 0.321204 0.322785 9.6e-05 0.902379 0.0 +H H9 1 0.90167302 0.78958974 0.64224836 1 0.346723 -9.7e-05 0.842045 0.0 0.326788 -0.000123 0.899738 0.0 0.334266 -0.000134 0.893987 0.0 0.321191 0.32275 -9.6e-05 0.902407 0.0 +H H10 1 0.34863660 0.90036356 0.59127121 1 0.442184 -9.4e-05 0.850324 0.0 0.411215 -0.000177 0.918265 0.0 0.422724 -0.000177 0.901585 0.0 0.311496 0.402549 -0.00018 0.931187 0.0 +H H11 1 0.65136730 0.09963646 0.40872768 1 0.442173 9.4e-05 0.850322 0.0 0.41121 0.000177 0.918262 0.0 0.42272 0.000178 0.90158 0.0 0.311504 0.402545 0.00018 0.931183 0.0 +H H12 1 0.00650217 0.66943331 0.77501383 1 0.336402 -1.3e-05 0.905673 0.0 0.313465 -1.3e-05 0.96813 0.0 0.322126 -1.1e-05 0.961973 0.0 0.307063 0.307225 -1.7e-05 0.972899 0.0 +H H13 1 0.99349872 0.33056568 0.22498005 1 0.336394 1.3e-05 0.905743 0.0 0.313463 1.3e-05 0.968195 0.0 0.322125 1e-05 0.962037 0.0 0.307074 0.307229 1.7e-05 0.97296 0.0 +H H14 1 0.55901914 0.61788040 0.28507617 1 0.102351 0.000168 0.959646 0.0 0.115336 0.00011 1.028535 0.0 0.116225 0.000141 1.028242 0.0 0.107419 0.113389 5.8e-05 1.029799 0.0 +H H15 1 0.44097922 0.38211954 0.71493305 1 0.102371 -0.000169 0.959619 0.0 0.115323 -0.000109 1.028523 0.0 0.116214 -0.000141 1.02823 0.0 0.107425 0.113378 -5.8e-05 1.02979 0.0 +H H16 1 0.41615410 0.49838016 0.13572467 1 0.104042 -1.7e-05 0.961721 0.0 0.116565 -2.2e-05 1.027297 0.0 0.118572 -2.6e-05 1.026359 0.0 0.10811 0.114129 -1.5e-05 1.028596 0.0 +H H17 1 0.58385215 0.50161971 0.86428151 1 0.104104 1.6e-05 0.961651 0.0 0.116595 2.2e-05 1.027243 0.0 0.118602 2.5e-05 1.026305 0.0 0.108116 0.114159 1.5e-05 1.02854 0.0 +H H18 1 0.44047757 0.39958056 0.42463942 1 0.069842 3.5e-05 0.94859 0.0 0.08534 3.5e-05 1.012989 0.0 0.085845 2e-05 1.013324 0.0 0.111876 0.084816 6.9e-05 1.012833 0.0 +H H19 1 0.55950229 0.60042199 0.57537339 1 0.069911 -3.4e-05 0.94849 0.0 0.085449 -3.6e-05 1.012831 0.0 0.085953 -2e-05 1.013161 0.0 0.111881 0.084923 -6.9e-05 1.01268 0.0 +H H20 1 0.16260639 0.48708837 0.45597197 1 0.068915 -1.3e-05 0.937265 0.0 0.083615 -7e-06 1.00068 0.0 0.084694 -8e-06 1.00002 0.0 0.108191 0.082825 -1.9e-05 1.000961 0.0 +H H21 1 0.83736942 0.51291456 0.54402274 1 0.068935 1.3e-05 0.937361 0.0 0.083618 8e-06 1.000783 0.0 0.084694 9e-06 1.000121 0.0 0.108215 0.082829 1.9e-05 1.001064 0.0 +H H22 1 0.90217964 0.56548668 0.15217930 1 0.412578 -5e-06 0.870449 0.0 0.384741 -8e-05 0.94395 0.0 0.395817 -2e-05 0.932095 0.0 0.305227 0.37679 -7.7e-05 0.952408 0.0 +H H23 1 0.09782109 0.43451460 0.84781823 1 0.41268 5e-06 0.87032 0.0 0.384799 8e-05 0.943881 0.0 0.395874 1.9e-05 0.932026 0.0 0.305249 0.376847 7.7e-05 0.952342 0.0 +C C24 1 0.22563750 0.69715777 0.20773794 1 -0.229982 0.004055 3.662343 0.005 -0.193973 0.002455 3.917139 0.003 -0.203271 0.001988 3.930182 0.002 0.050666 -0.186679 0.002418 3.906131 0.003 +C C25 1 0.77436413 0.30284110 0.79226194 1 -0.229896 -0.004054 3.662341 -0.005 -0.193929 -0.002454 3.91713 -0.003 -0.203217 -0.001995 3.930155 -0.002 0.050626 -0.186637 -0.002418 3.906132 -0.003 +C C26 1 0.37829703 0.56293906 0.24603959 1 -0.176488 0.000153 3.668664 0.0 -0.224057 0.000133 3.920264 0.0 -0.224664 0.000188 3.933487 0.0 -0.165351 -0.223166 7.7e-05 3.911188 0.0 +C C27 1 0.62170219 0.43706095 0.75396493 1 -0.176669 -0.000153 3.668696 0.0 -0.224135 -0.000133 3.920177 0.0 -0.22475 -0.000183 3.933399 0.0 -0.165376 -0.223235 -7.7e-05 3.911087 0.0 +C C28 1 0.28369748 0.44129987 0.36561683 1 0.103584 0.00023 3.526734 0.0 0.041226 0.000162 3.792284 0.0 0.046181 0.00011 3.801226 0.0 -0.059603 0.038293 0.000194 3.785641 0.0 +C C29 1 0.71629131 0.55870153 0.63438584 1 0.103515 -0.000229 3.526771 0.0 0.041144 -0.000162 3.792231 0.0 0.046118 -0.000114 3.801152 0.0 -0.059616 0.0382 -0.000194 3.785588 0.0 +N N30 1 0.15139210 0.30135694 0.28417633 1 -0.50698 0.000134 3.173419 0.0 -0.453168 0.000135 3.38429 0.0 -0.46883 0.000113 3.381771 0.0 -0.62045 -0.443182 0.000166 3.385486 0.0 +N N31 1 0.84860413 0.69864319 0.71582442 1 -0.506965 -0.000139 3.173342 0.0 -0.453119 -0.000134 3.384244 0.0 -0.468795 -0.000113 3.381746 0.0 -0.620399 -0.443116 -0.000166 3.385406 0.0 +O O32 1 0.07636826 0.97308385 0.31379518 1 -0.823554 -0.036575 2.014542 -0.058 -0.768581 -0.027881 2.30036 -0.039 -0.802758 -0.022067 2.281282 -0.03 -0.364821 -0.741826 -0.033145 2.312849 -0.047 +O O33 1 0.92363544 0.02691616 0.68620488 1 -0.823566 0.036575 2.014553 0.058 -0.768589 0.027879 2.300385 0.039 -0.802768 0.022064 2.281315 0.03 -0.364816 -0.741833 0.033145 2.312882 0.047 +O O34 1 0.28796732 0.81162387 0.51147791 1 -0.729941 -0.002491 1.969279 -0.004 -0.65406 -0.002283 2.190316 -0.004 -0.674874 -0.001626 2.166341 -0.003 -0.383773 -0.639512 -0.003045 2.207545 -0.005 +O O35 1 0.71203658 0.18837615 0.48852098 1 -0.729948 0.00249 1.969301 0.004 -0.654071 0.002283 2.190323 0.004 -0.674896 0.001626 2.166366 0.003 -0.383804 -0.639519 0.003045 2.207548 0.005 +O O36 1 0.54630247 0.95616791 0.29877308 1 -0.855088 -0.019502 2.051076 -0.034 -0.789851 -0.017235 2.326012 -0.026 -0.819566 -0.014331 2.301622 -0.021 -0.356398 -0.767115 -0.019862 2.344591 -0.03 +O O37 1 0.45370140 0.04383096 0.70122457 1 -0.855086 0.0195 2.05107 0.034 -0.789855 0.017233 2.326008 0.026 -0.819569 0.014329 2.301625 0.021 -0.356381 -0.767121 0.019862 2.344595 0.03 +O O38 1 0.15043795 0.88971765 0.97590981 1 -0.870649 0.008855 2.178324 0.012 -0.821567 0.006024 2.501757 0.007 -0.862869 0.004174 2.478961 0.004 -0.366607 -0.786694 0.008256 2.516178 0.011 +O O39 1 0.84956753 0.11028117 0.02408914 1 -0.870602 -0.008854 2.178263 -0.012 -0.821541 -0.006024 2.501731 -0.007 -0.86284 -0.004176 2.478917 -0.004 -0.366584 -0.786658 -0.008254 2.516139 -0.011 +O O40 1 0.58530132 0.78775654 0.98740871 1 -0.835033 -0.03578 2.060507 -0.057 -0.775526 -0.027146 2.352073 -0.038 -0.809732 -0.021834 2.330253 -0.029 -0.36263 -0.747876 -0.032067 2.366943 -0.046 +O O41 1 0.41470557 0.21224337 0.01259395 1 -0.834932 0.035777 2.060486 0.057 -0.775502 0.027144 2.352093 0.038 -0.809708 0.021834 2.330287 0.029 -0.362597 -0.747833 0.032066 2.366954 0.046 +O O42 1 0.21028370 0.61090078 0.89366111 1 -0.821025 -0.002086 1.977136 -0.004 -0.736662 -0.001353 2.21253 -0.003 -0.763911 -0.001009 2.197145 -0.002 -0.36867 -0.715869 -0.001353 2.223626 -0.002 +O O43 1 0.78972834 0.38910034 0.10633481 1 -0.821033 0.002085 1.977149 0.004 -0.736683 0.001353 2.212497 0.003 -0.763936 0.001011 2.197114 0.002 -0.368711 -0.715891 0.001353 2.223592 0.002 +O O44 1 0.96027585 0.66464656 0.21519258 1 -0.562411 -0.016181 2.173028 -0.027 -0.522087 -0.016342 2.417391 -0.026 -0.542237 -0.013436 2.406896 -0.021 -0.368969 -0.505892 -0.01942 2.424204 -0.03 +O O45 1 0.03972421 0.33535352 0.78480724 1 -0.562536 0.016182 2.172972 0.027 -0.522179 0.01634 2.417402 0.026 -0.54233 0.013435 2.406906 0.021 -0.368963 -0.505983 0.019419 2.424219 0.03 diff --git a/qmof_database/relaxed_structures/qmof-7dfea43.cif b/qmof_database/relaxed_structures/qmof-7dfea43.cif new file mode 100644 index 0000000000000000000000000000000000000000..d6e3e6a38598221e2d0bf38159b2e6eae4ceed01 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-7dfea43.cif @@ -0,0 +1,169 @@ +# generated using pymatgen +data_CdPH24C17(NO)9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.34224792 +_cell_length_b 14.10043680 +_cell_length_c 14.83525314 +_cell_angle_alpha 62.35490529 +_cell_angle_beta 79.31194416 +_cell_angle_gamma 78.69877390 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdPH24C17(NO)9 +_chemical_formula_sum 'Cd2 P2 H48 C34 N18 O18' +_cell_volume 1506.86610134 +_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 0.24772632 0.52996272 0.76444090 1 0 1.063817 0 1.714788 0 0 0.862912 0 2.16151 0 0 0.919563 0 2.111113 0 0 0.78359 0.822522 0 2.196097 0 +Cd Cd1 1 0.75227371 0.47003653 0.23556160 1 0 1.063818 0 1.714731 0 0 0.862926 0 2.16144 0 0 0.919574 0 2.111052 0 0 0.783613 0.822531 0 2.196024 0 +P P2 1 0.18717319 0.02626784 0.26091242 1 0 1.431404 0 4.739823 0 0 1.266004 0 5.250972 0 0 1.317472 0 5.216128 0 0 0.524606 1.230494 0 5.274223 0 +P P3 1 0.81282819 0.97373059 0.73908828 1 0 1.431413 0 4.739891 0 0 1.265981 0 5.251074 0 0 1.31745 0 5.216227 0 0 0.524568 1.230467 0 5.274326 0 +H H4 1 0.71894266 0.10205154 0.29464431 1 0 0.101621 0 0.973601 0 0 0.118947 0 1.041712 0 0 0.119466 0 1.042389 0 0 0.102426 0.118488 0 1.041306 0 +H H5 1 0.28105991 0.89794688 0.70535491 1 0 0.101642 0 0.973659 0 0 0.118966 0 1.041765 0 0 0.119484 0 1.042443 0 0 0.102437 0.118508 0 1.041355 0 +H H6 1 0.61883908 0.98376739 0.36667086 1 0 0.087671 0 0.915268 0 0 0.109326 0 0.973285 0 0 0.110153 0 0.97296 0 0 0.096023 0.108666 0 0.973569 0 +H H7 1 0.38116321 0.01623265 0.63332902 1 0 0.087632 0 0.915289 0 0 0.109298 0 0.973296 0 0 0.110125 0 0.97297 0 0 0.096015 0.108638 0 0.973582 0 +H H8 1 0.54744535 0.08587593 0.24931616 1 0 0.09924 0 0.954453 0 0 0.117625 0 1.019703 0 0 0.118761 0 1.018849 0 0 0.101114 0.116687 0 1.020445 0 +H H9 1 0.45255832 0.91412331 0.75068460 1 0 0.099237 0 0.954463 0 0 0.117596 0 1.019749 0 0 0.118731 0 1.018893 0 0 0.101099 0.116658 0 1.020489 0 +H H10 1 0.75725653 0.95115154 0.11380351 1 0 0.098279 0 0.948971 0 0 0.116058 0 1.015246 0 0 0.11727 0 1.014661 0 0 0.101941 0.115122 0 1.015691 0 +H H11 1 0.24274653 0.04884447 0.88619809 1 0 0.09824 0 0.949058 0 0 0.116027 0 1.01532 0 0 0.117238 0 1.014732 0 0 0.101918 0.115091 0 1.015764 0 +H H12 1 0.56616187 0.96156828 0.18957241 1 0 0.099954 0 0.989917 0 0 0.11399 0 1.062651 0 0 0.115921 0 1.061418 0 0 0.097218 0.112504 0 1.063619 0 +H H13 1 0.43384103 0.03842854 0.81042885 1 0 0.099925 0 0.989892 0 0 0.11397 0 1.062624 0 0 0.115898 0 1.061396 0 0 0.097212 0.112484 0 1.063592 0 +H H14 1 0.71812822 0.84747984 0.23942341 1 0 0.093002 0 0.919343 0 0 0.114426 0 0.979486 0 0 0.11524 0 0.97882 0 0 0.09915 0.113738 0 0.980053 0 +H H15 1 0.28187577 0.15251780 0.76057938 1 0 0.092989 0 0.919319 0 0 0.1144 0 0.979488 0 0 0.115214 0 0.97882 0 0 0.099154 0.113713 0 0.980056 0 +H H16 1 0.49889574 0.92477489 0.07346090 1 0 0.096377 0 0.967166 0 0 0.116994 0 1.031666 0 0 0.117523 0 1.031835 0 0 0.103664 0.116511 0 1.03166 0 +H H17 1 0.50110606 0.07522756 0.92653594 1 0 0.096363 0 0.967237 0 0 0.116987 0 1.031723 0 0 0.117512 0 1.031898 0 0 0.103659 0.116504 0 1.031716 0 +H H18 1 0.48373093 0.82605383 0.03329346 1 0 0.089215 0 0.962013 0 0 0.109189 0 1.028067 0 0 0.108788 0 1.030397 0 0 0.099765 0.109388 0 1.026519 0 +H H19 1 0.51626993 0.17394699 0.96670219 1 0 0.089098 0 0.962131 0 0 0.109124 0 1.028123 0 0 0.108723 0 1.030451 0 0 0.099744 0.109324 0 1.026574 0 +H H20 1 0.49142161 0.78785338 0.16548472 1 0 0.095119 0 0.935429 0 0 0.11446 0 1.000298 0 0 0.114122 0 1.001475 0 0 0.098385 0.114581 0 0.999547 0 +H H21 1 0.50857408 0.21214907 0.83451210 1 0 0.095221 0 0.935316 0 0 0.114523 0 1.000241 0 0 0.114185 0 1.001416 0 0 0.098406 0.114643 0 0.999493 0 +H H22 1 0.19449607 0.73165968 0.11599158 1 0 0.093801 0 0.927054 0 0 0.116526 0 0.988049 0 0 0.116897 0 0.987709 0 0 0.099347 0.116152 0 0.988383 0 +H H23 1 0.80550208 0.26834278 0.88400632 1 0 0.093865 0 0.927135 0 0 0.116594 0 0.988098 0 0 0.116966 0 0.987757 0 0 0.099388 0.116221 0 0.988434 0 +H H24 1 0.22874347 0.83541515 0.98941664 1 0 0.100436 0 0.950048 0 0 0.119874 0 1.014547 0 0 0.120743 0 1.014375 0 0 0.100906 0.119158 0 1.014782 0 +H H25 1 0.77125465 0.16458730 0.01057925 1 0 0.100442 0 0.950068 0 0 0.119889 0 1.014558 0 0 0.120757 0 1.014386 0 0 0.100893 0.119171 0 1.014796 0 +H H26 1 0.04860251 0.85099741 0.07125245 1 0 0.108611 0 0.962641 0 0 0.124181 0 1.032042 0 0 0.126014 0 1.030627 0 0 0.106543 0.122807 0 1.033085 0 +H H27 1 0.95139777 0.14900665 0.92874383 1 0 0.108634 0 0.962642 0 0 0.124209 0 1.032035 0 0 0.126042 0 1.030619 0 0 0.106541 0.122834 0 1.03308 0 +H H28 1 0.11905158 0.95398535 0.55639535 1 0 0.138454 0 0.944963 0 0 0.143573 0 1.010249 0 0 0.147711 0 1.008394 0 0 0.114572 0.140575 0 1.011801 0 +H H29 1 0.88095041 0.04601631 0.44360384 1 0 0.138509 0 0.944903 0 0 0.143624 0 1.0102 0 0 0.14776 0 1.008353 0 0 0.114604 0.140626 0 1.011751 0 +H H30 1 0.10160785 0.77313894 0.70399545 1 0 0.087573 0 0.952396 0 0 0.091164 0 1.023345 0 0 0.093868 0 1.020586 0 0 0.116296 0.089119 0 1.025422 0 +H H31 1 0.89839145 0.22686437 0.29600802 1 0 0.087596 0 0.952505 0 0 0.091185 0 1.023457 0 0 0.093886 0 1.020697 0 0 0.116303 0.089142 0 1.025535 0 +H H32 1 0.32211019 0.61795686 0.52392551 1 0 0.091407 0 0.940963 0 0 0.097387 0 1.005558 0 0 0.099841 0 1.002918 0 0 0.118746 0.095567 0 1.007462 0 +H H33 1 0.67789521 0.38203999 0.47608018 1 0 0.091428 0 0.940972 0 0 0.097464 0 1.0055 0 0 0.099917 0 1.002857 0 0 0.118768 0.095642 0 1.007404 0 +H H34 1 0.34595262 0.79178120 0.36840574 1 0 0.149082 0 0.949839 0 0 0.155069 0 1.010881 0 0 0.159114 0 1.009175 0 0 0.118744 0.152154 0 1.012301 0 +H H35 1 0.65405164 0.20821480 0.63159506 1 0 0.14918 0 0.949812 0 0 0.155134 0 1.010889 0 0 0.15918 0 1.009181 0 0 0.118779 0.152219 0 1.012309 0 +H H36 1 0.08659541 0.31252914 0.89482238 1 0 0.084958 0 0.945128 0 0 0.093798 0 1.006874 0 0 0.096262 0 1.004322 0 0 0.121534 0.091969 0 1.008742 0 +H H37 1 0.91340789 0.68747168 0.10517300 1 0 0.084935 0 0.945158 0 0 0.093745 0 1.00693 0 0 0.096209 0 1.004379 0 0 0.121526 0.091916 0 1.008796 0 +H H38 1 0.06950147 0.16305967 0.07108168 1 0 0.131721 0 0.958334 0 0 0.140275 0 1.018386 0 0 0.142916 0 1.018512 0 0 0.11806 0.13832 0 1.018609 0 +H H39 1 0.93049438 0.83694198 0.92891616 1 0 0.131691 0 0.958439 0 0 0.140249 0 1.018488 0 0 0.142892 0 1.018614 0 0 0.118045 0.138295 0 1.018707 0 +H H40 1 0.44589341 0.29196980 0.13305035 1 0 0.141037 0 0.960106 0 0 0.143686 0 1.028437 0 0 0.148776 0 1.024748 0 0 0.114154 0.139947 0 1.031379 0 +H H41 1 0.55410082 0.70802784 0.86695283 1 0 0.141023 0 0.960091 0 0 0.143691 0 1.028398 0 0 0.148784 0 1.024703 0 0 0.114154 0.139952 0 1.03134 0 +H H42 1 0.44649348 0.43564277 0.95354017 1 0 0.083563 0 0.940698 0 0 0.091878 0 1.004744 0 0 0.094118 0 1.002585 0 0 0.119006 0.090175 0 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-0.150276 0 3.665014 0 0 -0.249546 0 3.912505 0 0 -0.245495 0 3.921931 0 0 -0.137047 -0.252013 0 3.906067 0 +C C57 1 0.34250512 0.95613698 0.71127336 1 0 -0.150233 0 3.664964 0 0 -0.249501 0 3.912466 0 0 -0.245448 0 3.921893 0 0 -0.137036 -0.25197 0 3.906026 0 +C C58 1 0.69853819 0.93535920 0.19108442 1 0 -0.168341 0 3.684188 0 0 -0.270521 0 3.937614 0 0 -0.266802 0 3.946323 0 0 -0.142975 -0.272699 0 3.931587 0 +C C59 1 0.30146211 0.06463842 0.80891676 1 0 -0.168257 0 3.684197 0 0 -0.270434 0 3.937605 0 0 -0.266716 0 3.946327 0 0 -0.142948 -0.272612 0 3.931578 0 +C C60 1 0.44492236 0.85168808 0.09413832 1 0 -0.151661 0 3.659249 0 0 -0.253092 0 3.907236 0 0 -0.249255 0 3.918777 0 0 -0.137322 -0.255388 0 3.899258 0 +C C61 1 0.55507834 0.14831354 0.90585631 1 0 -0.1517 0 3.659288 0 0 -0.253118 0 3.907267 0 0 -0.249287 0 3.918826 0 0 -0.137352 -0.255413 0 3.899288 0 +C C62 1 0.17911828 0.81970035 0.06818815 1 0 -0.164303 0 3.662382 0 0 -0.26805 0 3.915368 0 0 -0.263958 0 3.924028 0 0 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0.15717482 0.22005351 0.04824997 1 0 -0.229324 0 3.709562 0 0 -0.250297 0 3.964695 0 0 -0.259192 0 3.982742 0 0 -0.088458 -0.244724 0 3.952979 0 +C C77 1 0.84282476 0.77994818 0.95175216 1 0 -0.229268 0 3.709502 0 0 -0.250241 0 3.964609 0 0 -0.25914 0 3.982652 0 0 -0.08843 -0.244666 0 3.952885 0 +C C78 1 0.25627033 0.21683042 0.11603178 1 0 0.369402 0 3.758428 0 0 0.352228 0 4.019538 0 0 0.367697 0 4.031899 0 0 0.116747 0.341755 0 4.011217 0 +C C79 1 0.74371883 0.78316802 0.88396957 1 0 0.369368 0 3.758455 0 0 0.352203 0 4.019595 0 0 0.367689 0 4.031933 0 0 0.116699 0.341733 0 4.01127 0 +C C80 1 0.36435036 0.29345908 0.08279003 1 0 -0.221074 0 3.691698 0 0 -0.239771 0 3.947948 0 0 -0.249187 0 3.964764 0 0 -0.087628 -0.233728 0 3.937023 0 +C C81 1 0.63565118 0.70653855 0.91721168 1 0 -0.221019 0 3.691735 0 0 -0.239715 0 3.947942 0 0 -0.249136 0 3.964752 0 0 -0.087576 -0.23367 0 3.937014 0 +C C82 1 0.36494323 0.37360856 0.98281566 1 0 0.148226 0 3.710863 0 0 0.115449 0 3.963692 0 0 0.12419 0 3.982535 0 0 0.047381 0.109777 0 3.950867 0 +C C83 1 0.63505926 0.62639071 0.01718792 1 0 0.148216 0 3.710756 0 0 0.115447 0 3.963618 0 0 0.124189 0 3.98246 0 0 0.04743 0.10977 0 3.950798 0 +C C84 1 0.83355916 0.52462881 0.82506458 1 0 -0.024945 0 3.625397 0 0 -0.123555 0 3.901951 0 0 -0.117013 0 3.90543 0 0 -0.153806 -0.127854 0 3.899646 0 +C C85 1 0.16644040 0.47537287 0.17493621 1 0 -0.024966 0 3.6254 0 0 -0.123605 0 3.901995 0 0 -0.117051 0 3.905453 0 0 -0.153845 -0.127905 0 3.899691 0 +N N86 1 0.28373746 0.96203643 0.19893001 1 0 -0.831798 0 2.983389 0 0 -0.768112 0 3.274866 0 0 -0.794698 0 3.272893 0 0 -0.393851 -0.749828 0 3.275633 0 +N N87 1 0.71626068 0.03796602 0.80106722 1 0 -0.831707 0 2.983457 0 0 -0.768025 0 3.274921 0 0 -0.794609 0 3.272947 0 0 -0.393791 -0.749739 0 3.275688 0 +N N88 1 0.99241317 0.03380189 0.27318711 1 0 -0.835388 0 2.959457 0 0 -0.777392 0 3.256721 0 0 -0.803885 0 3.253959 0 0 -0.400385 -0.759136 0 3.257984 0 +N N89 1 0.00758898 0.96619251 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3.661542 0 0 -0.277148 -0.018522 0 3.623419 0 +N N96 1 0.21222156 0.68814388 0.62056522 1 0 -0.356788 0 3.292857 0 0 -0.273916 0 3.55543 0 0 -0.29695 0 3.575182 0 0 -0.340285 -0.258218 0 3.541572 0 +N N97 1 0.78777925 0.31185782 0.37943813 1 0 -0.35671 0 3.293039 0 0 -0.273829 0 3.555609 0 0 -0.296863 0 3.575363 0 0 -0.340284 -0.25813 0 3.541752 0 +N N98 1 0.26571349 0.38009031 0.91743772 1 0 -0.356133 0 3.292405 0 0 -0.275397 0 3.557994 0 0 -0.298687 0 3.579201 0 0 -0.343012 -0.259521 0 3.543182 0 +N N99 1 0.73428990 0.61991056 0.08256436 1 0 -0.356128 0 3.292573 0 0 -0.275439 0 3.558207 0 0 -0.298729 0 3.579416 0 0 -0.343103 -0.259564 0 3.543397 0 +N N100 1 0.51800265 0.42594676 0.67983056 1 0 0.710095 0 4.12504 0 0 0.73017 0 4.434872 0 0 0.759066 0 4.440994 0 0 0.088709 0.71071 0 4.430242 0 +N N101 1 0.48198800 0.57405004 0.32016800 1 0 0.709859 0 4.124735 0 0 0.729932 0 4.4346 0 0 0.75883 0 4.44072 0 0 0.088553 0.710474 0 4.42997 0 +N N102 1 0.23553256 0.64891270 0.88314155 1 0 0.682873 0 4.142093 0 0 0.725205 0 4.423508 0 0 0.742714 0 4.445595 0 0 0.091371 0.705829 0 4.418909 0 +N N103 1 0.76447063 0.35108895 0.11685617 1 0 0.68317 0 4.141697 0 0 0.72532 0 4.42333 0 0 0.74294 0 4.445276 0 0 0.091443 0.705944 0 4.418742 0 +O O104 1 0.25188726 0.98719270 0.37055315 1 0 -0.470838 0 2.27763 0 0 -0.389845 0 2.515141 0 0 -0.409754 0 2.505906 0 0 -0.166464 -0.37589 0 2.52114 0 +O O105 1 0.74811642 0.01280655 0.62944828 1 0 -0.470959 0 2.277664 0 0 -0.389817 0 2.51513 0 0 -0.409726 0 2.505895 0 0 -0.166413 -0.37586 0 2.521131 0 +O O106 1 0.25289309 0.14249577 0.21740697 1 0 -0.465548 0 2.279776 0 0 -0.385271 0 2.518333 0 0 -0.405714 0 2.509004 0 0 -0.163212 -0.370869 0 2.524333 0 +O O107 1 0.74710541 0.85750510 0.78259497 1 0 -0.465553 0 2.279815 0 0 -0.38535 0 2.518451 0 0 -0.405802 0 2.509121 0 0 -0.163204 -0.370947 0 2.52445 0 +O O108 1 0.10304620 0.62367207 0.87233853 1 0 -0.491096 0 1.75738 0 0 -0.476123 0 1.97884 0 0 -0.491588 0 1.978055 0 0 -0.203657 -0.462577 0 1.982098 0 +O O109 1 0.89695912 0.37633119 0.12765823 1 0 -0.491175 0 1.757244 0 0 -0.47613 0 1.97875 0 0 -0.491632 0 1.977927 0 0 -0.203652 -0.462567 0 1.981966 0 +O O110 1 0.37053495 0.62644991 0.83448945 1 0 -0.500081 0 1.747792 0 0 -0.480108 0 1.960542 0 0 -0.495526 0 1.95736 0 0 -0.208341 -0.466611 0 1.965358 0 +O O111 1 0.62947100 0.37355013 0.16551003 1 0 -0.500226 0 1.747847 0 0 -0.480184 0 1.960643 0 0 -0.495635 0 1.957423 0 0 -0.208368 -0.466691 0 1.965461 0 +O O112 1 0.23443249 0.69346934 0.93863875 1 0 -0.416676 0 1.75179 0 0 -0.417089 0 1.958985 0 0 -0.426237 0 1.959753 0 0 -0.165189 -0.407936 0 1.961557 0 +O O113 1 0.76556441 0.30653311 0.06135727 1 0 -0.41677 0 1.751525 0 0 -0.417164 0 1.958827 0 0 -0.426349 0 1.959551 0 0 -0.165252 -0.407992 0 1.961376 0 +O O114 1 0.36754613 0.42300722 0.67227979 1 0 -0.511139 0 1.69785 0 0 -0.491146 0 1.914887 0 0 -0.509517 0 1.905532 0 0 -0.227387 -0.478245 0 1.921023 0 +O O115 1 0.63244526 0.57699845 0.32771404 1 0 -0.511001 0 1.697688 0 0 -0.491024 0 1.914744 0 0 -0.509399 0 1.905392 0 0 -0.227281 -0.478123 0 1.920881 0 +O O116 1 0.54403067 0.48638827 0.71753954 1 0 -0.504704 0 1.729377 0 0 -0.484739 0 1.952717 0 0 -0.503301 0 1.944273 0 0 -0.216139 -0.471718 0 1.958209 0 +O O117 1 0.45596499 0.51360771 0.28245749 1 0 -0.504621 0 1.72932 0 0 -0.484651 0 1.952655 0 0 -0.503217 0 1.944216 0 0 -0.21608 -0.471631 0 1.958143 0 +O O118 1 0.63357009 0.37138344 0.65213231 1 0 -0.423057 0 1.720947 0 0 -0.421182 0 1.925256 0 0 -0.431887 0 1.917177 0 0 -0.177335 -0.413716 0 1.930795 0 +O O119 1 0.36641109 0.62860530 0.34786953 1 0 -0.423006 0 1.72073 0 0 -0.42112 0 1.925038 0 0 -0.431825 0 1.916957 0 0 -0.177343 -0.413656 0 1.930578 0 +O O120 1 0.96990647 0.48562802 0.76963398 1 0 -0.529045 0 2.1214 0 0 -0.461638 0 2.357973 0 0 -0.479923 0 2.345037 0 0 -0.402697 -0.448691 0 2.366736 0 +O O121 1 0.03009523 0.51437527 0.23036653 1 0 -0.5289 0 2.121445 0 0 -0.461475 0 2.35799 0 0 -0.479759 0 2.345058 0 0 -0.402663 -0.448527 0 2.366756 0 diff --git a/qmof_database/relaxed_structures/qmof-7fbccc7.cif b/qmof_database/relaxed_structures/qmof-7fbccc7.cif new file mode 100644 index 0000000000000000000000000000000000000000..68a40f8b616faca71afa4b752c7cf678b34c9152 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-7fbccc7.cif @@ -0,0 +1,161 @@ +# generated using pymatgen +data_CdH20C28(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.51723697 +_cell_length_b 13.44146586 +_cell_length_c 13.44124385 +_cell_angle_alpha 107.75067433 +_cell_angle_beta 106.04026300 +_cell_angle_gamma 106.04059201 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH20C28(NO)4 +_chemical_formula_sum 'Cd2 H40 C56 N8 O8' +_cell_volume 1142.61071896 +_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 0.25000164 0.85488159 0.14512304 1 0 1.060444 0 1.70364 0 0 0.865277 0 2.148823 0 0 0.926468 0 2.095911 0 0 0.7689 0.822168 0 2.18482 0 +Cd Cd1 1 0.74999252 0.14512211 0.85488394 1 0 1.060365 0 1.703797 0 0 0.86518 0 2.148994 0 0 0.926375 0 2.096081 0 0 0.768862 0.822072 0 2.18498 0 +H H2 1 0.36154525 0.02969874 0.55226971 1 0 0.117726 0 0.976246 0 0 0.123967 0 1.043047 0 0 0.128328 0 1.039462 0 0 0.103691 0.120769 0 1.045807 0 +H H3 1 0.13845357 0.44773685 0.97030736 1 0 0.117722 0 0.976127 0 0 0.12386 0 1.043085 0 0 0.128229 0 1.039468 0 0 0.103648 0.120665 0 1.045839 0 +H H4 1 0.63847307 0.97031618 0.44774659 1 0 0.117833 0 0.976051 0 0 0.123972 0 1.043011 0 0 0.12834 0 1.039397 0 0 0.103693 0.120775 0 1.045765 0 +H H5 1 0.86153386 0.55226510 0.02969657 1 0 0.117777 0 0.976196 0 0 0.124032 0 1.042979 0 0 0.128395 0 1.03939 0 0 0.103699 0.120834 0 1.045738 0 +H H6 1 0.61382666 0.09670673 0.31284809 1 0 0.086032 0 0.927559 0 0 0.097166 0 0.986189 0 0 0.099058 0 0.985121 0 0 0.120714 0.095708 0 0.987103 0 +H H7 1 0.88616446 0.68714698 0.90329609 1 0 0.085976 0 0.927293 0 0 0.097081 0 0.98599 0 0 0.098973 0 0.984918 0 0 0.120672 0.09562 0 0.986909 0 +H H8 1 0.38616430 0.90329441 0.68715018 1 0 0.086076 0 0.927426 0 0 0.097205 0 0.986065 0 0 0.099096 0 0.984997 0 0 0.120729 0.095747 0 0.986983 0 +H H9 1 0.11382093 0.31284988 0.09670448 1 0 0.085905 0 0.927311 0 0 0.09709 0 0.985918 0 0 0.098985 0 0.984844 0 0 0.12065 0.09563 0 0.986833 0 +H H10 1 0.78967598 0.28596291 0.31637837 1 0 0.109849 0 0.985274 0 0 0.111384 0 1.059001 0 0 0.115779 0 1.056234 0 0 0.107015 0.108136 0 1.061241 0 +H H11 1 0.71031391 0.68361511 0.71403754 1 0 0.109796 0 0.98528 0 0 0.111327 0 1.059001 0 0 0.115725 0 1.056228 0 0 0.107007 0.108063 0 1.061252 0 +H H12 1 0.21031599 0.71403571 0.68361407 1 0 0.109813 0 0.985227 0 0 0.111322 0 1.058983 0 0 0.11572 0 1.05621 0 0 0.107006 0.108053 0 1.061243 0 +H H13 1 0.28968115 0.31637763 0.28596099 1 0 0.109861 0 0.985237 0 0 0.111383 0 1.05896 0 0 0.115783 0 1.056187 0 0 0.107015 0.10813 0 1.061202 0 +H H14 1 0.36888418 0.16343902 0.97019743 1 0 0.120199 0 0.973075 0 0 0.128755 0 1.035218 0 0 0.132142 0 1.033716 0 0 0.110522 0.12627 0 1.036488 0 +H H15 1 0.13110843 0.02979373 0.83655242 1 0 0.120147 0 0.973042 0 0 0.128792 0 1.035084 0 0 0.132183 0 1.033572 0 0 0.110494 0.126304 0 1.036359 0 +H H16 1 0.63109552 0.83655356 0.02979725 1 0 0.120111 0 0.973153 0 0 0.128741 0 1.035205 0 0 0.13213 0 1.033697 0 0 0.110495 0.126253 0 1.036483 0 +H H17 1 0.86887746 0.97019976 0.16344645 1 0 0.120135 0 0.973006 0 0 0.128758 0 1.035091 0 0 0.132145 0 1.033589 0 0 0.110507 0.126273 0 1.036368 0 +H H18 1 0.65754808 0.31931102 0.13940844 1 0 0.097676 0 0.931792 0 0 0.111653 0 0.985938 0 0 0.11348 0 0.985535 0 0 0.111513 0.110262 0 0.986319 0 +H H19 1 0.84244348 0.86057993 0.68068507 1 0 0.09768 0 0.931877 0 0 0.111566 0 0.986112 0 0 0.113398 0 0.985707 0 0 0.111502 0.110171 0 0.986495 0 +H H20 1 0.34243882 0.68068417 0.86058218 1 0 0.09767 0 0.931841 0 0 0.111607 0 0.986009 0 0 0.113442 0 0.985598 0 0 0.111501 0.110211 0 0.986396 0 +H H21 1 0.15754681 0.13941192 0.31931097 1 0 0.097798 0 0.931738 0 0 0.111696 0 0.985979 0 0 0.113531 0 0.985565 0 0 0.111537 0.110303 0 0.986362 0 +H H22 1 0.76115602 0.89685461 0.29710522 1 0 0.114042 0 0.981952 0 0 0.120064 0 1.049482 0 0 0.124502 0 1.045781 0 0 0.10106 0.116831 0 1.052267 0 +H H23 1 0.73883992 0.70290286 0.10315279 1 0 0.114077 0 0.982113 0 0 0.120083 0 1.049641 0 0 0.124524 0 1.045937 0 0 0.101079 0.116853 0 1.052426 0 +H H24 1 0.23885415 0.10315431 0.70290950 1 0 0.114115 0 0.982162 0 0 0.120121 0 1.049668 0 0 0.124558 0 1.04597 0 0 0.101091 0.116893 0 1.052455 0 +H H25 1 0.26114585 0.29710076 0.89685066 1 0 0.114094 0 0.982106 0 0 0.120144 0 1.049573 0 0 0.124583 0 1.045873 0 0 0.101101 0.116916 0 1.052354 0 +H H26 1 0.51627906 0.30381767 0.40594829 1 0 0.079359 0 1.001078 0 0 0.087806 0 1.072208 0 0 0.090477 0 1.070823 0 0 0.09554 0.085932 0 1.07316 0 +H H27 1 0.98373721 0.59405407 0.69619875 1 0 0.079347 0 1.000935 0 0 0.08776 0 1.072092 0 0 0.090412 0 1.070762 0 0 0.095537 0.085891 0 1.073028 0 +H H28 1 0.48371413 0.69618687 0.59404763 1 0 0.079406 0 1.000891 0 0 0.087816 0 1.07207 0 0 0.090487 0 1.070681 0 0 0.09556 0.085946 0 1.073009 0 +H H29 1 0.01627015 0.40594049 0.30380293 1 0 0.079273 0 1.000965 0 0 0.087716 0 1.072114 0 0 0.090384 0 1.07074 0 0 0.095517 0.085845 0 1.073061 0 +H H30 1 0.75001241 0.69907053 0.30094251 1 0 0.122228 0 0.954223 0 0 0.131056 0 1.013694 0 0 0.133789 0 1.014375 0 0 0.110841 0.129072 0 1.013446 0 +H H31 1 0.25002270 0.30092854 0.69905061 1 0 0.122211 0 0.954333 0 0 0.131114 0 1.013712 0 0 0.133846 0 1.01439 0 0 0.110857 0.129133 0 1.013464 0 +H H32 1 0.99764464 0.78098283 0.50481320 1 0 0.063148 0 0.937591 0 0 0.073887 0 1.000027 0 0 0.07508 0 0.99983 0 0 0.109706 0.072958 0 1.000207 0 +H H33 1 0.50239083 0.49519692 0.21902731 1 0 0.06318 0 0.937698 0 0 0.073931 0 1.000109 0 0 0.075122 0 0.999916 0 0 0.109772 0.073004 0 1.000286 0 +H H34 1 0.00237057 0.21901940 0.49518757 1 0 0.06317 0 0.937644 0 0 0.073895 0 1.000083 0 0 0.075082 0 0.999896 0 0 0.109733 0.072974 0 1.000262 0 +H H35 1 0.49764047 0.50480465 0.78097046 1 0 0.063162 0 0.937578 0 0 0.073915 0 1.000005 0 0 0.075105 0 0.999816 0 0 0.109734 0.072992 0 1.000186 0 +H H36 1 0.75000202 0.27692770 0.72306142 1 0 0.075391 0 0.98722 0 0 0.085655 0 1.054241 0 0 0.087654 0 1.053309 0 0 0.093116 0.084168 0 1.054976 0 +H H37 1 0.24999866 0.72305920 0.27692574 1 0 0.07535 0 0.987356 0 0 0.085621 0 1.054356 0 0 0.087612 0 1.053435 0 0 0.09311 0.084135 0 1.055084 0 +H H38 1 0.51737285 0.18759718 0.51929541 1 0 0.09205 0 0.965246 0 0 0.101441 0 1.028698 0 0 0.104005 0 1.027906 0 0 0.097696 0.099617 0 1.029273 0 +H H39 1 0.98262781 0.48069320 0.81240464 1 0 0.092202 0 0.9654 0 0 0.10159 0 1.028836 0 0 0.104155 0 1.028039 0 0 0.097738 0.099762 0 1.029422 0 +H H40 1 0.48262652 0.81239815 0.48069117 1 0 0.091986 0 0.965401 0 0 0.101511 0 1.028712 0 0 0.104074 0 1.02792 0 0 0.097669 0.099676 0 1.029309 0 +H H41 1 0.01736631 0.51929616 0.18758899 1 0 0.092174 0 0.965356 0 0 0.10155 0 1.028813 0 0 0.104115 0 1.028023 0 0 0.097719 0.099724 0 1.029383 0 +C C42 1 0.20374382 0.01744260 0.53000121 1 0 -0.088332 0 3.724737 0 0 -0.110601 0 3.974623 0 0 -0.111432 0 3.993393 0 0 -0.087912 -0.109917 0 3.961937 0 +C C43 1 0.29625262 0.47000594 0.98256249 1 0 -0.088292 0 3.724258 0 0 -0.11044 0 3.97417 0 0 -0.11127 0 3.992925 0 0 -0.08793 -0.109761 0 3.961485 0 +C C44 1 0.79626923 0.98257058 0.47001748 1 0 -0.088381 0 3.72443 0 0 -0.11056 0 3.974371 0 0 -0.111391 0 3.993127 0 0 -0.087945 -0.109876 0 3.961682 0 +C C45 1 0.70373058 0.52999596 0.01743708 1 0 -0.088461 0 3.724459 0 0 -0.110713 0 3.974366 0 0 -0.111551 0 3.993123 0 0 -0.087956 -0.11003 0 3.96168 0 +C C46 1 0.06934884 0.96061552 0.41550734 1 0 -0.059165 0 3.769562 0 0 -0.036391 0 4.001691 0 0 -0.043172 0 4.02393 0 0 -0.018672 -0.031972 0 3.986646 0 +C C47 1 0.43065065 0.58450163 0.03938880 1 0 -0.059248 0 3.769683 0 0 -0.036619 0 4.001937 0 0 -0.043374 0 4.024137 0 0 -0.018643 -0.032192 0 3.986887 0 +C C48 1 0.93066442 0.03939597 0.58450714 1 0 -0.059266 0 3.769752 0 0 -0.036618 0 4.002001 0 0 -0.043375 0 4.024198 0 0 -0.018671 -0.032184 0 3.986946 0 +C C49 1 0.56933310 0.41550113 0.96061037 1 0 -0.059117 0 3.769406 0 0 -0.036463 0 4.001695 0 0 -0.043215 0 4.023895 0 0 -0.018656 -0.032038 0 3.986642 0 +C C50 1 0.14446944 0.92101595 0.32507052 1 0 0.615056 0 3.938115 0 0 0.567148 0 4.224994 0 0 0.601601 0 4.219534 0 0 0.191184 0.543874 0 4.227709 0 +C C51 1 0.35553196 0.67493636 0.07899004 1 0 0.615241 0 3.938045 0 0 0.5674 0 4.224895 0 0 0.601849 0 4.219432 0 0 0.191323 0.544122 0 4.227617 0 +C C52 1 0.85554494 0.07899724 0.67494317 1 0 0.61527 0 3.938023 0 0 0.567386 0 4.224943 0 0 0.601842 0 4.219472 0 0 0.191341 0.544095 0 4.227679 0 +C C53 1 0.64446753 0.32507330 0.92101511 1 0 0.615035 0 3.937955 0 0 0.567154 0 4.224859 0 0 0.601601 0 4.219392 0 0 0.191194 0.543876 0 4.22758 0 +C C54 1 0.33711141 0.04622015 0.05158858 1 0 0.172634 0 3.764321 0 0 0.167921 0 4.006155 0 0 0.174537 0 4.027685 0 0 0.116074 0.163506 0 3.991532 0 +C C55 1 0.16287892 0.94841248 0.95377054 1 0 0.173014 0 3.763883 0 0 0.168056 0 4.005994 0 0 0.174669 0 4.027521 0 0 0.116204 0.163657 0 3.991345 0 +C C56 1 0.66287589 0.95377757 0.94840957 1 0 0.172601 0 3.764334 0 0 0.167819 0 4.006176 0 0 0.174429 0 4.02771 0 0 0.116106 0.16341 0 3.991539 0 +C C57 1 0.83711062 0.05158442 0.04622918 1 0 0.172864 0 3.76446 0 0 0.168102 0 4.006275 0 0 0.174722 0 4.027801 0 0 0.116139 0.163694 0 3.991639 0 +C C58 1 0.56591692 0.11518026 0.23848171 1 0 0.135806 0 3.701513 0 0 0.107302 0 3.949458 0 0 0.11403 0 3.968503 0 0 0.052619 0.102916 0 3.93649 0 +C C59 1 0.93407686 0.76151832 0.88481731 1 0 0.135856 0 3.701824 0 0 0.107371 0 3.949749 0 0 0.114103 0 3.968793 0 0 0.052605 0.102984 0 3.936778 0 +C C60 1 0.43407231 0.88481833 0.76151402 1 0 0.135773 0 3.701249 0 0 0.107267 0 3.9492 0 0 0.113995 0 3.968245 0 0 0.052565 0.102879 0 3.936229 0 +C C61 1 0.06591098 0.23847603 0.11518212 1 0 0.136039 0 3.701844 0 0 0.107473 0 3.949796 0 0 0.114206 0 3.968843 0 0 0.05266 0.103085 0 3.936821 0 +C C62 1 0.66120145 0.22081456 0.24001970 1 0 -0.106157 0 3.703112 0 0 -0.120597 0 3.958836 0 0 -0.126537 0 3.978025 0 0 -0.077191 -0.11678 0 3.946078 0 +C C63 1 0.83878863 0.75996904 0.77918827 1 0 -0.106055 0 3.703001 0 0 -0.120424 0 3.958619 0 0 -0.126365 0 3.977807 0 0 -0.077137 -0.11659 0 3.945868 0 +C C64 1 0.33878999 0.77918321 0.75997463 1 0 -0.105953 0 3.703064 0 0 -0.120371 0 3.958772 0 0 -0.12631 0 3.977961 0 0 -0.077081 -0.116533 0 3.946029 0 +C C65 1 0.16120362 0.24002368 0.22080834 1 0 -0.10633 0 3.703054 0 0 -0.120675 0 3.958673 0 0 -0.12662 0 3.977864 0 0 -0.077215 -0.116844 0 3.945909 0 +C C66 1 0.42447760 0.15038469 0.04702361 1 0 -0.141606 0 3.679632 0 0 -0.162713 0 3.931977 0 0 -0.169697 0 3.952938 0 0 -0.079901 -0.158162 0 3.917962 0 +C C67 1 0.07551543 0.95296577 0.84961519 1 0 -0.141671 0 3.680203 0 0 -0.162773 0 3.932551 0 0 -0.169758 0 3.953515 0 0 -0.079953 -0.158222 0 3.918532 0 +C C68 1 0.57550602 0.84960963 0.95297145 1 0 -0.141386 0 3.679729 0 0 -0.162538 0 3.932019 0 0 -0.169521 0 3.952983 0 0 -0.079872 -0.157986 0 3.918008 0 +C C69 1 0.92447182 0.04702774 0.15038165 1 0 -0.141622 0 3.680283 0 0 -0.162778 0 3.932625 0 0 -0.169764 0 3.953589 0 0 -0.079945 -0.158226 0 3.918616 0 +C C70 1 0.58812007 0.23791795 0.14207170 1 0 0.010489 0 3.69045 0 0 -0.009766 0 3.943241 0 0 -0.006306 0 3.961627 0 0 -0.061617 -0.011792 0 3.930682 0 +C C71 1 0.91187290 0.85792404 0.76207472 1 0 0.010431 0 3.69028 0 0 -0.009786 0 3.943054 0 0 -0.006329 0 3.961431 0 0 -0.061613 -0.011813 0 3.930494 0 +C C72 1 0.41186489 0.76207638 0.85791985 1 0 0.010321 0 3.690743 0 0 -0.009892 0 3.943498 0 0 -0.00644 0 3.96188 0 0 -0.061666 -0.011914 0 3.930936 0 +C C73 1 0.08811682 0.14206696 0.23792173 1 0 0.010432 0 3.689997 0 0 -0.009813 0 3.94279 0 0 -0.006355 0 3.961166 0 0 -0.061596 -0.011844 0 3.930238 0 +C C74 1 0.86538611 0.94320970 0.38592997 1 0 -0.090491 0 3.728092 0 0 -0.113424 0 3.978823 0 0 -0.11437 0 3.998002 0 0 -0.089476 -0.11259 0 3.965731 0 +C C75 1 0.63460732 0.61408109 0.05679623 1 0 -0.09044 0 3.728403 0 0 -0.113308 0 3.979146 0 0 -0.114265 0 3.998323 0 0 -0.089482 -0.11248 0 3.966049 0 +C C76 1 0.13462498 0.05680261 0.61408816 1 0 -0.090525 0 3.72848 0 0 -0.113393 0 3.979244 0 0 -0.114348 0 3.998418 0 0 -0.089545 -0.112568 0 3.966145 0 +C C77 1 0.36537423 0.38592248 0.94320360 1 0 -0.090474 0 3.72839 0 0 -0.113407 0 3.979143 0 0 -0.114362 0 3.998314 0 0 -0.089479 -0.112579 0 3.966047 0 +C C78 1 0.75002024 0.45636654 0.54364668 1 0 -0.017426 0 3.757568 0 0 8e-06 0 3.98937 0 0 -0.002466 0 4.011205 0 0 -0.011849 0.001619 0 3.974469 0 +C C79 1 0.24998847 0.54363226 0.45634907 1 0 -0.017653 0 3.757806 0 0 -0.00022 0 3.989606 0 0 -0.002691 0 4.011434 0 0 -0.01198 0.001389 0 3.97471 0 +C C80 1 0.75001109 0.52455853 0.47544145 1 0 0.364493 0 3.748588 0 0 0.348117 0 4.004658 0 0 0.362304 0 4.018395 0 0 0.243325 0.338674 0 3.995339 0 +C C81 1 0.24999931 0.47544281 0.52455385 1 0 0.364712 0 3.748182 0 0 0.348328 0 4.004258 0 0 0.362514 0 4.017989 0 0 0.243407 0.338885 0 3.994941 0 +C C82 1 0.61796266 0.34157498 0.49486097 1 0 -0.086971 0 3.736793 0 0 -0.111844 0 3.984143 0 0 -0.113132 0 4.005068 0 0 -0.09047 -0.110687 0 3.96969 0 +C C83 1 0.88204667 0.50513384 0.65842540 1 0 -0.086978 0 3.737189 0 0 -0.111802 0 3.984574 0 0 -0.113095 0 4.00549 0 0 -0.090533 -0.110643 0 3.97012 0 +C C84 1 0.38203991 0.65842290 0.50513358 1 0 -0.086905 0 3.736777 0 0 -0.111758 0 3.984176 0 0 -0.113042 0 4.005092 0 0 -0.090465 -0.110599 0 3.969722 0 +C C85 1 0.11796288 0.49485989 0.34157413 1 0 -0.086713 0 3.736985 0 0 -0.111556 0 3.984291 0 0 -0.112847 0 4.005219 0 0 -0.090407 -0.110403 0 3.969844 0 +C C86 1 0.75002088 0.64895172 0.35106442 1 0 -0.180717 0 3.720546 0 0 -0.189222 0 3.965852 0 0 -0.200598 0 3.990132 0 0 -0.083746 -0.182036 0 3.949714 0 +C C87 1 0.25000571 0.35104895 0.64893535 1 0 -0.180748 0 3.720472 0 0 -0.189286 0 3.965745 0 0 -0.200657 0 3.990018 0 0 -0.083822 -0.182105 0 3.949617 0 +C C88 1 0.88577548 0.69344029 0.46344704 1 0 0.172965 0 3.731794 0 0 0.143973 0 3.987999 0 0 0.153002 0 4.004984 0 0 0.060378 0.138312 0 3.976252 0 +C C89 1 0.61425455 0.53656235 0.30656589 1 0 0.172911 0 3.731575 0 0 0.143928 0 3.987765 0 0 0.152958 0 4.004746 0 0 0.060305 0.138262 0 3.976025 0 +C C90 1 0.11424112 0.30656197 0.53655394 1 0 0.17294 0 3.731741 0 0 0.14394 0 3.98798 0 0 0.15297 0 4.004965 0 0 0.060361 0.138268 0 3.976246 0 +C C91 1 0.38576586 0.46343741 0.69343043 1 0 0.173051 0 3.731169 0 0 0.144026 0 3.98742 0 0 0.153056 0 4.0044 0 0 0.060415 0.138365 0 3.975683 0 +C C92 1 0.74999724 0.32702037 0.67296400 1 0 -0.048219 0 3.754036 0 0 -0.063422 0 3.995632 0 0 -0.065695 0 4.020124 0 0 -0.089509 -0.061601 0 3.978837 0 +C C93 1 0.25000573 0.67296993 0.32702455 1 0 -0.048271 0 3.75397 0 0 -0.063457 0 3.99557 0 0 -0.065731 0 4.020069 0 0 -0.089504 -0.061631 0 3.978757 0 +C C94 1 0.61886946 0.27703667 0.55865630 1 0 -0.083347 0 3.774881 0 0 -0.091481 0 4.019492 0 0 -0.094917 0 4.043125 0 0 -0.095286 -0.089123 0 4.003344 0 +C C95 1 0.88114811 0.44134322 0.72296871 1 0 -0.083709 0 3.774695 0 0 -0.091857 0 4.019309 0 0 -0.095287 0 4.042929 0 0 -0.095433 -0.0895 0 4.003166 0 +C C96 1 0.38113020 0.72295698 0.44133203 1 0 -0.08338 0 3.774912 0 0 -0.091642 0 4.019507 0 0 -0.095076 0 4.043135 0 0 -0.095323 -0.089284 0 4.003356 0 +C C97 1 0.11885327 0.55864875 0.27702458 1 0 -0.083574 0 3.774292 0 0 -0.091729 0 4.018908 0 0 -0.095163 0 4.04253 0 0 -0.095353 -0.089363 0 4.00276 0 +N N98 1 0.40969429 0.03073637 0.14702621 1 0 -0.368794 0 3.281063 0 0 -0.296043 0 3.543499 0 0 -0.316768 0 3.563377 0 0 -0.331846 -0.281872 0 3.529756 0 +N N99 1 0.09029200 0.85296468 0.96926362 1 0 -0.368825 0 3.280593 0 0 -0.296054 0 3.543124 0 0 -0.316785 0 3.563011 0 0 -0.331797 -0.281888 0 3.52938 0 +N N100 1 0.59029358 0.96926220 0.85297229 1 0 -0.368883 0 3.280989 0 0 -0.296127 0 3.543437 0 0 -0.316854 0 3.563325 0 0 -0.331855 -0.281954 0 3.529687 0 +N N101 1 0.90969364 0.14703049 0.03073647 1 0 -0.36878 0 3.28078 0 0 -0.296065 0 3.543287 0 0 -0.316791 0 3.563156 0 0 -0.331772 -0.281896 0 3.529541 0 +N N102 1 0.88750089 0.63269436 0.52594943 1 0 -0.389771 0 3.042951 0 0 -0.347492 0 3.303882 0 0 -0.362832 0 3.318588 0 0 -0.309908 -0.337201 0 3.293787 0 +N N103 1 0.61254773 0.47405983 0.36731918 1 0 -0.38965 0 3.043378 0 0 -0.347384 0 3.304295 0 0 -0.362725 0 3.318997 0 0 -0.30979 -0.337095 0 3.294211 0 +N N104 1 0.11251432 0.36730787 0.47405134 1 0 -0.389833 0 3.042834 0 0 -0.34755 0 3.303767 0 0 -0.362892 0 3.318471 0 0 -0.309931 -0.33726 0 3.293682 0 +N N105 1 0.38747243 0.52594162 0.63267836 1 0 -0.389854 0 3.042984 0 0 -0.347566 0 3.303919 0 0 -0.362909 0 3.318617 0 0 -0.309872 -0.337275 0 3.29383 0 +O O106 1 0.01398357 0.85554158 0.22320160 1 0 -0.635711 0 1.986074 0 0 -0.565937 0 2.231354 0 0 -0.595198 0 2.220221 0 0 -0.328494 -0.545416 0 2.238218 0 +O O107 1 0.48602588 0.77680887 0.14446105 1 0 -0.635847 0 1.985965 0 0 -0.566126 0 2.231261 0 0 -0.595391 0 2.220127 0 0 -0.328611 -0.545604 0 2.238131 0 +O O108 1 0.98602494 0.14446480 0.77681581 1 0 -0.635797 0 1.986044 0 0 -0.566067 0 2.231379 0 0 -0.595333 0 2.22024 0 0 -0.328614 -0.545546 0 2.238254 0 +O O109 1 0.51398162 0.22319835 0.85554232 1 0 -0.635762 0 1.986102 0 0 -0.565951 0 2.231302 0 0 -0.595211 0 2.220169 0 0 -0.328519 -0.545429 0 2.238168 0 +O O110 1 0.33282377 0.95452593 0.34920718 1 0 -0.624882 0 1.942579 0 0 -0.564903 0 2.179877 0 0 -0.592389 0 2.170299 0 0 -0.322505 -0.545606 0 2.185653 0 +O O111 1 0.16718150 0.65080338 0.04548943 1 0 -0.624811 0 1.942524 0 0 -0.564858 0 2.179857 0 0 -0.59233 0 2.170251 0 0 -0.322452 -0.545557 0 2.185635 0 +O O112 1 0.66718872 0.04549484 0.65080558 1 0 -0.624848 0 1.942448 0 0 -0.56488 0 2.179811 0 0 -0.592357 0 2.170201 0 0 -0.322443 -0.545578 0 2.185601 0 +O O113 1 0.83282007 0.34921136 0.95452207 1 0 -0.624859 0 1.942489 0 0 -0.564862 0 2.17976 0 0 -0.592372 0 2.170231 0 0 -0.32251 -0.545564 0 2.185537 0 diff --git a/qmof_database/relaxed_structures/qmof-879ddfb.cif b/qmof_database/relaxed_structures/qmof-879ddfb.cif new file mode 100644 index 0000000000000000000000000000000000000000..278109c0fedcc27284896996a226012420edabbc --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-879ddfb.cif @@ -0,0 +1,175 @@ +# generated using pymatgen +data_NdH11C11O9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.79781099 +_cell_length_b 12.33134647 +_cell_length_c 12.97629064 +_cell_angle_alpha 91.16734784 +_cell_angle_beta 90.00007140 +_cell_angle_gamma 90.00005107 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NdH11C11O9 +_chemical_formula_sum 'Nd4 H44 C44 O36' +_cell_volume 1247.50881670 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Nd Nd0 1 0.92312130 0.52492508 0.30982291 1 0 2.346574 0 1.560143 0 0 2.240066 0 1.914302 0 0 2.282892 0 1.870933 0 0 1.483237 2.15223 0 2.048233 0 +Nd Nd1 1 0.42312184 0.47507616 0.19017748 1 0 2.346581 0 1.560125 0 0 2.240072 0 1.914274 0 0 2.282894 0 1.87091 0 0 1.483251 2.15221 0 2.048269 0 +Nd Nd2 1 0.07687775 0.47507644 0.69017756 1 0 2.34658 0 1.560157 0 0 2.240072 0 1.914311 0 0 2.282894 0 1.870943 0 0 1.483234 2.152225 0 2.048264 0 +Nd Nd3 1 0.57687977 0.52492536 0.80982299 1 0 2.346571 0 1.560154 0 0 2.240056 0 1.914301 0 0 2.282883 0 1.870932 0 0 1.483237 2.152216 0 2.048257 0 +H H4 1 0.43033563 0.92432467 0.09877052 1 0 0.081757 0 0.955518 0 0 0.095459 0 1.012416 0 0 0.097401 0 1.011791 0 0 0.098219 0.094026 0 1.012956 0 +H H5 1 0.93033592 0.07567496 0.40122985 1 0 0.081725 0 0.955519 0 0 0.095437 0 1.01241 0 0 0.097376 0 1.01179 0 0 0.098196 0.094004 0 1.01296 0 +H H6 1 0.56966342 0.07567442 0.90122990 1 0 0.081705 0 0.955551 0 0 0.095401 0 1.012455 0 0 0.097341 0 1.011834 0 0 0.098188 0.093963 0 1.013008 0 +H H7 1 0.06966441 0.92432413 0.59876904 1 0 0.081744 0 0.955516 0 0 0.095427 0 1.012432 0 0 0.097359 0 1.011828 0 0 0.098207 0.094003 0 1.012983 0 +H H8 1 0.62286776 0.76377798 0.10152054 1 0 0.136445 0 0.952728 0 0 0.14622 0 1.011026 0 0 0.150696 0 1.008654 0 0 0.112401 0.142867 0 1.013266 0 +H H9 1 0.12286840 0.23622228 0.39848038 1 0 0.136435 0 0.952714 0 0 0.146209 0 1.011018 0 0 0.150685 0 1.008646 0 0 0.112403 0.142853 0 1.013266 0 +H H10 1 0.37713130 0.23622192 0.89848067 1 0 0.136467 0 0.952697 0 0 0.146242 0 1.010995 0 0 0.150718 0 1.008624 0 0 0.112419 0.14289 0 1.013245 0 +H H11 1 0.87713194 0.76377681 0.60151928 1 0 0.136433 0 0.952717 0 0 0.146205 0 1.011026 0 0 0.150682 0 1.008654 0 0 0.112401 0.142858 0 1.013267 0 +H H12 1 0.05850700 0.97711444 0.13855310 1 0 0.115807 0 0.990756 0 0 0.124815 0 1.05779 0 0 0.127948 0 1.05695 0 0 0.103377 0.122613 0 1.058464 0 +H H13 1 0.55850585 0.02288497 0.36144698 1 0 0.115824 0 0.99075 0 0 0.124832 0 1.057784 0 0 0.127965 0 1.056946 0 0 0.103358 0.122604 0 1.058463 0 +H H14 1 0.94149206 0.02288465 0.86144655 1 0 0.115836 0 0.990736 0 0 0.124829 0 1.057787 0 0 0.127962 0 1.05695 0 0 0.103364 0.122599 0 1.058471 0 +H H15 1 0.44149448 0.97711412 0.63855422 1 0 0.115825 0 0.990733 0 0 0.124834 0 1.057764 0 0 0.127967 0 1.056926 0 0 0.103373 0.12261 0 1.058444 0 +H H16 1 0.55007637 0.11208704 0.11784526 1 0 0.128938 0 0.941966 0 0 0.140151 0 1.000042 0 0 0.144485 0 0.997542 0 0 0.108031 0.13695 0 1.002178 0 +H H17 1 0.05007661 0.88791399 0.38215407 1 0 0.128869 0 0.942009 0 0 0.140084 0 1.000091 0 0 0.14442 0 0.997588 0 0 0.107987 0.136875 0 1.002239 0 +H H18 1 0.44992396 0.88791286 0.88215364 1 0 0.128932 0 0.942002 0 0 0.140164 0 1.000054 0 0 0.144497 0 0.997554 0 0 0.108042 0.136953 0 1.002205 0 +H H19 1 0.94992372 0.11208591 0.61784560 1 0 0.128904 0 0.941994 0 0 0.140124 0 1.000065 0 0 0.144458 0 0.997564 0 0 0.10801 0.136914 0 1.002211 0 +H H20 1 0.10901283 0.15838042 0.06997590 1 0 0.087538 0 0.949244 0 0 0.09732 0 1.013236 0 0 0.098326 0 1.013115 0 0 0.106831 0.096577 0 1.013709 0 +H H21 1 0.60901042 0.84162065 0.43002579 1 0 0.08755 0 0.949198 0 0 0.097313 0 1.013229 0 0 0.098317 0 1.013103 0 0 0.10682 0.096563 0 1.013706 0 +H H22 1 0.89098879 0.84162029 0.93002532 1 0 0.087474 0 0.949217 0 0 0.097273 0 1.013221 0 0 0.098278 0 1.013093 0 0 0.106797 0.096517 0 1.013699 0 +H H23 1 0.39098607 0.15837925 0.56997465 1 0 0.087509 0 0.949284 0 0 0.097296 0 1.013257 0 0 0.098302 0 1.013135 0 0 0.106817 0.09655 0 1.013732 0 +H H24 1 0.10500542 0.13229603 0.20481632 1 0 0.086178 0 0.964031 0 0 0.100135 0 1.023331 0 0 0.100643 0 1.024111 0 0 0.108361 0.099775 0 1.023125 0 +H H25 1 0.60500404 0.86770503 0.29518460 1 0 0.086164 0 0.964043 0 0 0.100148 0 1.023324 0 0 0.100651 0 1.024108 0 0 0.108348 0.099774 0 1.023115 0 +H H26 1 0.89499364 0.86770468 0.79518413 1 0 0.08617 0 0.964007 0 0 0.100144 0 1.023306 0 0 0.100647 0 1.024088 0 0 0.108341 0.09977 0 1.023093 0 +H H27 1 0.39499501 0.13229568 0.70481586 1 0 0.086197 0 0.964025 0 0 0.100148 0 1.023316 0 0 0.100656 0 1.024096 0 0 0.108355 0.09978 0 1.023103 0 +H H28 1 0.16947014 0.82835853 0.19675439 1 0 0.101662 0 0.925794 0 0 0.11145 0 0.99049 0 0 0.113065 0 0.989254 0 0 0.118591 0.11022 0 0.991686 0 +H H29 1 0.66947037 0.17164176 0.30324580 1 0 0.101644 0 0.925798 0 0 0.111425 0 0.990488 0 0 0.113041 0 0.989251 0 0 0.118588 0.110198 0 0.991692 0 +H H30 1 0.83053019 0.17164137 0.80324606 1 0 0.101661 0 0.925796 0 0 0.111447 0 0.990489 0 0 0.113063 0 0.989253 0 0 0.118606 0.110232 0 0.991688 0 +H H31 1 0.33052997 0.82835896 0.69675466 1 0 0.101609 0 0.925833 0 0 0.111471 0 0.990449 0 0 0.113088 0 0.989211 0 0 0.118609 0.110251 0 0.991649 0 +H H32 1 0.17884827 0.81888482 0.05869874 1 0 0.09263 0 0.934702 0 0 0.100292 0 1.001448 0 0 0.10212 0 0.999952 0 0 0.111504 0.098843 0 1.002961 0 +H H33 1 0.67884751 0.18111629 0.44130146 1 0 0.092681 0 0.934671 0 0 0.100331 0 1.001414 0 0 0.102158 0 0.999919 0 0 0.111515 0.09888 0 1.002922 0 +H H34 1 0.82115078 0.18111590 0.94130171 1 0 0.092645 0 0.934679 0 0 0.100307 0 1.001424 0 0 0.102135 0 0.999928 0 0 0.111502 0.098848 0 1.002933 0 +H H35 1 0.32115282 0.81888442 0.55869899 1 0 0.092653 0 0.93469 0 0 0.100321 0 1.001447 0 0 0.10215 0 0.99995 0 0 0.111505 0.098866 0 1.002951 0 +H H36 1 0.91211283 0.56474265 0.04366969 1 0 0.015053 0 0.917554 0 0 0.023434 0 0.988742 0 0 0.023791 0 0.983877 0 0 0.123219 0.022616 0 0.992909 0 +H H37 1 0.41211259 0.43525859 0.45633069 1 0 0.015122 0 0.91759 0 0 0.023501 0 0.988775 0 0 0.023859 0 0.98391 0 0 0.123263 0.022693 0 0.992944 0 +H H38 1 0.08788622 0.43525888 0.95633078 1 0 0.014999 0 0.917522 0 0 0.023379 0 0.988711 0 0 0.023735 0 0.983846 0 0 0.123195 0.022561 0 0.992878 0 +H H39 1 0.58788646 0.56474212 0.54366977 1 0 0.015082 0 0.917524 0 0 0.023458 0 0.988722 0 0 0.023816 0 0.983856 0 0 0.123212 0.02263 0 0.992897 0 +H H40 1 0.10043684 0.67275895 0.46729570 1 0 0.440372 0 0.851162 0 0 0.413375 0 0.908185 0 0 0.42309 0 0.894096 0 0 0.308204 0.406346 0 0.918241 0 +H H41 1 0.60043544 0.32724130 0.03270520 1 0 0.440389 0 0.851135 0 0 0.413401 0 0.908142 0 0 0.423115 0 0.894056 0 0 0.308222 0.406369 0 0.918204 0 +H H42 1 0.89956478 0.32724095 0.53270474 1 0 0.440369 0 0.851168 0 0 0.413377 0 0.908181 0 0 0.423091 0 0.894095 0 0 0.30821 0.406346 0 0.918241 0 +H H43 1 0.39956489 0.67275860 0.96729524 1 0 0.440395 0 0.851131 0 0 0.413405 0 0.908138 0 0 0.423118 0 0.894054 0 0 0.308221 0.406371 0 0.918204 0 +H H44 1 0.22173745 0.67720686 0.36966344 1 0 0.436912 0 0.848942 0 0 0.402729 0 0.925225 0 0 0.413274 0 0.909702 0 0 0.305101 0.394988 0 0.936455 0 +H H45 1 0.72173625 0.32279265 0.13033677 1 0 0.436901 0 0.848992 0 0 0.402713 0 0.92526 0 0 0.413259 0 0.909734 0 0 0.305109 0.394971 0 0.93649 0 +H H46 1 0.77826417 0.32279223 0.63033621 1 0 0.436911 0 0.848969 0 0 0.402724 0 0.925238 0 0 0.413268 0 0.909716 0 0 0.305117 0.394985 0 0.936465 0 +H H47 1 0.27826409 0.67720725 0.86966291 1 0 0.436904 0 0.848992 0 0 0.402711 0 0.925267 0 0 0.413257 0 0.909741 0 0 0.305105 0.394974 0 0.936492 0 +C C48 1 0.56795119 0.93585764 0.10838142 1 0 -0.019604 0 3.824494 0 0 -0.03097 0 4.079404 0 0 -0.027964 0 4.098691 0 0 -0.092179 -0.032749 0 4.066154 0 +C C49 1 0.06795157 0.06414340 0.39161793 1 0 -0.01969 0 3.824579 0 0 -0.031066 0 4.079503 0 0 -0.02806 0 4.098791 0 0 -0.092189 -0.032861 0 4.06629 0 +C C50 1 0.43204786 0.06414389 0.89161828 1 0 -0.019578 0 3.824469 0 0 -0.030935 0 4.079395 0 0 -0.027928 0 4.098681 0 0 -0.092177 -0.032732 0 4.066185 0 +C C51 1 0.93204748 0.93585568 0.60838019 1 0 -0.019671 0 3.824599 0 0 -0.031018 0 4.07952 0 0 -0.028013 0 4.098805 0 0 -0.092164 -0.032809 0 4.066299 0 +C C52 1 0.67473494 0.84536464 0.10904814 1 0 -0.212161 0 3.729918 0 0 -0.240434 0 3.99065 0 0 -0.245925 0 4.006005 0 0 -0.115495 -0.237053 0 3.981047 0 +C C53 1 0.17473417 0.15463484 0.39095203 1 0 -0.212028 0 3.729906 0 0 -0.240296 0 3.99063 0 0 -0.245788 0 4.005988 0 0 -0.115454 -0.236923 0 3.981053 0 +C C54 1 0.32526539 0.15463364 0.89095227 1 0 -0.212155 0 3.730009 0 0 -0.240422 0 3.990728 0 0 -0.245915 0 4.006085 0 0 -0.115497 -0.237051 0 3.981151 0 +C C55 1 0.82526617 0.84536506 0.60904764 1 0 -0.212082 0 3.730003 0 0 -0.240343 0 3.990709 0 0 -0.245835 0 4.006066 0 0 -0.115457 -0.236962 0 3.981118 0 +C C56 1 0.85137043 0.86078500 0.12189681 1 0 0.295064 0 3.825164 0 0 0.286905 0 4.086132 0 0 0.300227 0 4.100018 0 0 0.082634 0.277725 0 4.076925 0 +C C57 1 0.35136833 0.13921458 0.37810196 1 0 0.295044 0 3.825107 0 0 0.286878 0 4.086092 0 0 0.300199 0 4.099979 0 0 0.082614 0.277698 0 4.076883 0 +C C58 1 0.14863118 0.13921490 0.87810286 1 0 0.295114 0 3.825062 0 0 0.286957 0 4.086027 0 0 0.300279 0 4.099914 0 0 0.082673 0.277779 0 4.076809 0 +C C59 1 0.64863072 0.86078451 0.62189693 1 0 0.295084 0 3.825117 0 0 0.286927 0 4.086087 0 0 0.300249 0 4.099972 0 0 0.082634 0.277754 0 4.07687 0 +C C60 1 0.92128757 0.96521748 0.13053773 1 0 -0.347712 0 3.773622 0 0 -0.375062 0 4.030621 0 0 -0.384977 0 4.050695 0 0 -0.133488 -0.368427 0 4.017216 0 +C C61 1 0.42128787 0.03478214 0.36946186 1 0 -0.347799 0 3.773628 0 0 -0.375165 0 4.030646 0 0 -0.38508 0 4.05072 0 0 -0.133552 -0.368547 0 4.017243 0 +C C62 1 0.07871148 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1 0 -0.27571 0 2.381353 0 0 -0.200682 0 2.613516 0 0 -0.218489 0 2.616106 0 0 -0.180842 -0.188482 0 2.612119 0 +O O96 1 0.23848144 0.31976083 0.17624014 1 0 -0.707864 0 2.044885 0 0 -0.669339 0 2.304114 0 0 -0.693657 0 2.292552 0 0 -0.395516 -0.644723 0 2.311798 0 +O O97 1 0.73848242 0.68024031 0.32376165 1 0 -0.707933 0 2.044806 0 0 -0.669386 0 2.304033 0 0 -0.693707 0 2.29247 0 0 -0.395525 -0.644769 0 2.311711 0 +O O98 1 0.76151505 0.68023988 0.82376108 1 0 -0.707945 0 2.044837 0 0 -0.669376 0 2.304101 0 0 -0.693696 0 2.292538 0 0 -0.395534 -0.644744 0 2.311776 0 +O O99 1 0.26151663 0.31976121 0.67623882 1 0 -0.707942 0 2.044797 0 0 -0.669404 0 2.304039 0 0 -0.693724 0 2.292474 0 0 -0.395534 -0.64478 0 2.311719 0 +O O100 1 0.95686770 0.36455826 0.18280199 1 0 -0.733626 0 2.016317 0 0 -0.685531 0 2.26303 0 0 -0.709913 0 2.251825 0 0 -0.36039 -0.662014 0 2.270385 0 +O O101 1 0.45686874 0.63544301 0.31720074 1 0 -0.733687 0 2.016366 0 0 -0.68556 0 2.263076 0 0 -0.709942 0 2.251871 0 0 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0 -0.784825 0 2.087937 0 0 -0.743039 0 2.35571 0 0 -0.766195 0 2.341697 0 0 -0.404929 -0.714397 0 2.364839 0 +O O109 1 0.63657542 0.40801454 0.31770649 1 0 -0.784843 0 2.087954 0 0 -0.743037 0 2.355681 0 0 -0.766192 0 2.341666 0 0 -0.40489 -0.714344 0 2.364794 0 +O O110 1 0.86342422 0.40801579 0.81770526 1 0 -0.7849 0 2.087957 0 0 -0.743087 0 2.355674 0 0 -0.766243 0 2.341658 0 0 -0.404904 -0.714374 0 2.364777 0 +O O111 1 0.36342235 0.59198618 0.68229628 1 0 -0.784851 0 2.087944 0 0 -0.743051 0 2.355698 0 0 -0.766209 0 2.341685 0 0 -0.404859 -0.714323 0 2.364795 0 +O O112 1 0.36597251 0.65995636 0.10539747 1 0 -0.677266 0 2.02343 0 0 -0.625669 0 2.253149 0 0 -0.650873 0 2.245402 0 0 -0.337241 -0.603484 0 2.258847 0 +O O113 1 0.86597317 0.34004404 0.39460287 1 0 -0.677271 0 2.0234 0 0 -0.625684 0 2.253124 0 0 -0.650889 0 2.245377 0 0 -0.337281 -0.603538 0 2.258835 0 +O O114 1 0.63402782 0.34004517 0.89460454 1 0 -0.677257 0 2.023402 0 0 -0.625681 0 2.253141 0 0 -0.650886 0 2.245394 0 0 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0.10892474 1 0 -0.886014 0 1.861918 0 0 -0.845382 0 2.053901 0 0 -0.86258 0 2.022418 0 0 -0.63292 -0.826929 0 2.079657 0 +O O122 1 0.89942507 0.32788956 0.60892351 1 0 -0.885999 0 1.861926 0 0 -0.84537 0 2.053925 0 0 -0.862567 0 2.022442 0 0 -0.632924 -0.826928 0 2.079679 0 +O O123 1 0.39942631 0.67211080 0.89107572 1 0 -0.886019 0 1.861915 0 0 -0.845388 0 2.053909 0 0 -0.862587 0 2.022425 0 0 -0.632914 -0.826942 0 2.079665 0 +O O124 1 0.66890837 0.54793892 0.98774062 1 0 -0.69464 0 2.142897 0 0 -0.64524 0 2.410891 0 0 -0.669307 0 2.399829 0 0 -0.381741 -0.619971 0 2.417686 0 +O O125 1 0.16890594 0.45206132 0.51226152 1 0 -0.694615 0 2.142774 0 0 -0.645216 0 2.41078 0 0 -0.669283 0 2.399717 0 0 -0.381723 -0.619919 0 2.417559 0 +O O126 1 0.33108940 0.45206261 0.01225985 1 0 -0.694627 0 2.142956 0 0 -0.645239 0 2.410978 0 0 -0.669304 0 2.399915 0 0 -0.381754 -0.619969 0 2.417768 0 +O O127 1 0.83109182 0.54793939 0.48773894 1 0 -0.694583 0 2.142831 0 0 -0.645176 0 2.410845 0 0 -0.669245 0 2.399787 0 0 -0.381736 -0.619928 0 2.417636 0 diff --git a/qmof_database/relaxed_structures/qmof-8ec9f3b.cif b/qmof_database/relaxed_structures/qmof-8ec9f3b.cif new file mode 100644 index 0000000000000000000000000000000000000000..2634965a7a26132a1a9ce96ee940bd5a86aa1b66 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8ec9f3b.cif @@ -0,0 +1,321 @@ +# generated using pymatgen +data_Mn4H53C65N3O19 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 13.59391323 +_cell_length_b 15.42625785 +_cell_length_c 24.10787414 +_cell_angle_alpha 100.17212817 +_cell_angle_beta 93.54370114 +_cell_angle_gamma 102.05686948 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Mn4H53C65N3O19 +_chemical_formula_sum 'Mn8 H106 C130 N6 O38' +_cell_volume 4840.61731403 +_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 +Mn Mn0 1 0.82499045 0.35487929 0.67451875 1 1.518004 4.546067 0.616094 1.028736 4.66908 2.271346 4.453 +Mn Mn1 1 0.17500301 0.64512123 0.32548035 1 1.518051 4.546111 0.616076 1.0286 4.669132 2.271398 4.453 +Mn Mn2 1 0.63231837 0.44411441 0.72646764 1 1.54479 4.495776 0.628448 1.047531 4.619845 2.36001 4.427 +Mn Mn3 1 0.36768223 0.55588546 0.27353418 1 1.544828 4.495773 0.628456 1.047573 4.619838 2.360035 4.427 +Mn Mn4 1 0.39166454 0.34287027 0.67065449 1 1.522718 4.510403 0.6073 1.001442 4.629099 2.36835 4.441 +Mn Mn5 1 0.60833621 0.65713028 0.32934783 1 1.522574 4.510461 0.607295 1.001491 4.62916 2.368162 4.441 +Mn Mn6 1 0.18216377 0.29627065 0.73484295 1 1.56735 4.561608 0.617243 1.080128 4.689237 2.31416 4.497 +Mn Mn7 1 0.81783318 0.70372585 0.26515419 1 1.567386 4.561627 0.617264 1.080231 4.689238 2.314055 4.497 +H H8 1 0.69278664 0.64153860 0.68725406 1 0.115472 9.5e-05 0.106818 0.112072 -0.000645 1.038196 0.0 +H H9 1 0.30721192 0.35846465 0.31274474 1 0.115169 9.6e-05 0.106836 0.112117 -0.000645 1.038103 0.0 +H H10 1 0.72251860 0.80672052 0.68837879 1 0.045344 3.8e-05 0.096378 0.092731 -2e-05 1.031587 0.0 +H H11 1 0.27748191 0.19328477 0.31162115 1 0.045348 3.8e-05 0.096397 0.09276 -2e-05 1.031621 0.0 +H H12 1 0.03256484 0.81172116 0.65790442 1 0.063033 3.2e-05 0.09708 0.09443 -3e-05 1.024763 0.0 +H H13 1 0.96744238 0.18827540 0.34209524 1 0.063114 3.2e-05 0.097037 0.094357 -3e-05 1.024911 0.0 +H H14 1 0.00186286 0.64650530 0.65780577 1 0.068476 0.000348 0.103017 0.103248 -4e-05 1.007459 0.0 +H H15 1 0.99813621 0.35349120 0.34219478 1 0.068684 0.000348 0.103013 0.103233 -4e-05 1.007487 0.0 +H H16 1 0.74902393 0.91404273 0.63426525 1 0.044411 4.3e-05 0.097381 0.095359 0.0 1.014884 0.0 +H H17 1 0.25098130 0.08595450 0.36573233 1 0.04445 4.3e-05 0.097393 0.095327 0.0 1.014807 0.0 +H H18 1 0.77877612 0.07953497 0.63953350 1 0.090439 0.000271 0.09954 0.098192 -0.000162 1.055079 0.0 +H H19 1 0.22121849 0.92046149 0.36046809 1 0.090363 0.000271 0.099567 0.098227 -0.000162 1.055079 0.0 +H H20 1 0.07714341 0.11385057 0.72230831 1 0.113201 0.000676 0.104929 0.108614 0.000447 1.07243 0.0 +H H21 1 0.92284612 0.88614923 0.27769303 1 0.113069 0.000676 0.104953 0.108638 0.000446 1.072247 0.0 +H H22 1 0.04772515 0.94942630 0.71769845 1 0.03037 4.7e-05 0.093506 0.088388 -8e-06 1.040398 0.0 +H H23 1 0.95227861 0.05057428 0.28230193 1 0.030411 4.7e-05 0.093502 0.08841 -8e-06 1.040376 0.0 +H H24 1 0.76622209 0.52338958 0.89606257 1 0.104574 0.000256 0.105281 0.107729 -0.000202 1.014609 0.0 +H H25 1 0.23378485 0.47661778 0.10393665 1 0.104611 0.000256 0.105322 0.107768 -0.000202 1.014592 0.0 +H H26 1 0.85044780 0.55461468 0.99341601 1 0.029211 0.0001 0.092094 0.084177 4.3e-05 1.050191 0.0 +H H27 1 0.14955865 0.44539065 0.00658295 1 0.029097 0.0001 0.092093 0.084222 4.3e-05 1.050215 0.0 +H H28 1 0.08338390 0.42199220 0.93068241 1 0.04332 0.000101 0.096931 0.094269 1.9e-05 1.030861 0.0 +H H29 1 0.91661057 0.57800024 0.06931498 1 0.043282 0.000101 0.096947 0.094312 1.9e-05 1.030855 0.0 +H H30 1 0.99317949 0.38553534 0.83525203 1 0.129739 0.000206 0.110942 0.116978 -0.00047 1.011827 0.0 +H H31 1 0.00681583 0.61446048 0.16474454 1 0.129816 0.000206 0.110985 0.117067 -0.00047 1.011763 0.0 +H H32 1 0.43638484 0.24181694 0.55774033 1 0.130219 0.000829 0.116034 0.122499 0.000309 0.99989 0.0 +H H33 1 0.56360479 0.75818017 0.44225988 1 0.130083 0.00083 0.116005 0.122432 0.000309 0.99993 0.0 +H H34 1 0.39031067 0.09836530 0.48996777 1 0.065493 5.3e-05 0.10187 0.101045 -5e-05 1.015697 0.0 +H H35 1 0.60968725 0.90163525 0.51003029 1 0.065633 5.3e-05 0.101913 0.101081 -5e-05 1.015631 0.0 +H H36 1 0.64869964 0.01659024 0.56087784 1 0.053563 2.1e-05 0.099571 0.096526 -6.1e-05 1.033252 0.0 +H H37 1 0.35129776 0.98341372 0.43911560 1 0.053514 2.1e-05 0.099581 0.096568 -6.1e-05 1.033239 0.0 +H H38 1 0.69218767 0.16136194 0.62924277 1 0.110207 0.000482 0.107392 0.106181 -0.000208 1.049965 0.0 +H H39 1 0.30780646 0.83863793 0.37075256 1 0.110137 0.000482 0.107339 0.106143 -0.000208 1.049993 0.0 +H H40 1 0.31016874 0.43778681 0.85575752 1 0.107463 0.000321 0.105313 0.107383 -0.000391 1.050156 0.0 +H H41 1 0.68984650 0.56221585 0.14424651 1 0.107143 0.000322 0.105312 0.107377 -0.000391 1.050304 0.0 +H H42 1 0.33769476 0.50069785 0.95840184 1 0.048594 0.0001 0.096147 0.094007 1.6e-05 1.029925 0.0 +H H43 1 0.66231989 0.49929941 0.04160238 1 0.04863 0.0001 0.096145 0.094058 1.6e-05 1.02976 0.0 +H H44 1 0.63980044 0.45158094 0.96164517 1 0.051912 9e-05 0.095341 0.091488 1.8e-05 1.039434 0.0 +H H45 1 0.36020829 0.54840956 0.03835304 1 0.052067 9e-05 0.095384 0.091565 1.8e-05 1.039409 0.0 +H H46 1 0.61114395 0.39259124 0.85899529 1 0.071663 0.000202 0.110397 0.115441 -0.000482 1.01047 0.0 +H H47 1 0.38886616 0.60740804 0.14100397 1 0.071771 0.000202 0.110402 0.115495 -0.000482 1.010519 0.0 +H H48 1 0.29048573 0.57842974 0.68503004 1 0.131695 0.000236 0.108389 0.115805 -0.000268 0.998239 0.0 +H H49 1 0.70951658 0.42156141 0.31496589 1 0.131702 0.000236 0.108395 0.115833 -0.000268 0.998303 0.0 +H H50 1 0.24165476 0.72467613 0.67998177 1 0.036219 8.3e-05 0.095527 0.091094 3.6e-05 1.023373 0.0 +H H51 1 0.75833981 0.27531633 0.32001190 1 0.036428 8.3e-05 0.095464 0.090985 3.6e-05 1.023404 0.0 +H H52 1 0.55158367 0.86634723 0.72986655 1 0.068843 7.2e-05 0.099929 0.100397 2.4e-05 1.006161 0.0 +H H53 1 0.44841602 0.13365804 0.27013626 1 0.068801 7.2e-05 0.099952 0.100428 2.4e-05 1.006204 0.0 +H H54 1 0.59740188 0.72036231 0.73887407 1 0.099855 0.000246 0.106045 0.108058 -0.000133 1.018691 0.0 +H H55 1 0.40259206 0.27964023 0.26112528 1 0.099995 0.000246 0.106044 0.108073 -0.000133 1.018492 0.0 +H H56 1 0.23589981 0.87168171 0.74371850 1 0.024922 0.000106 0.094152 0.091717 5e-05 1.01631 0.0 +H H57 1 0.76410784 0.12831686 0.25628348 1 0.024957 0.000106 0.094149 0.091732 5e-05 1.016309 0.0 +H H58 1 0.20167657 0.02364863 0.73915154 1 0.075153 0.000298 0.103455 0.107351 -0.000125 1.019414 0.0 +H H59 1 0.79832712 0.97634921 0.26085393 1 0.075106 0.000298 0.10348 0.107374 -0.000125 1.019481 0.0 +H H60 1 0.45809078 0.08309265 0.64636462 1 0.123226 0.000316 0.10154 0.10629 -9.6e-05 1.04977 0.0 +H H61 1 0.54190676 0.91690654 0.35363492 1 0.124287 0.000316 0.101539 0.106265 -9.6e-05 1.049775 0.0 +H H62 1 0.49531351 0.93317622 0.65151958 1 0.072175 8.3e-05 0.097725 0.096979 3e-05 1.012287 0.0 +H H63 1 0.50468627 0.06682299 0.34847924 1 0.072178 8.3e-05 0.097746 0.09699 3e-05 1.012225 0.0 +H H64 1 0.24906877 0.39633724 0.50750970 1 0.103423 0.000511 0.107073 0.113059 0.000148 0.993287 0.0 +H H65 1 0.75092754 0.60366328 0.49249284 1 0.103972 0.00051 0.10701 0.113007 0.000147 0.993305 0.0 +H H66 1 0.14167100 0.46918974 0.45333977 1 0.05576 0.000207 0.100501 0.10494 -4.8e-05 1.023871 0.0 +H H67 1 0.85832963 0.53081286 0.54665863 1 0.055818 0.000208 0.100513 0.104989 -4.8e-05 1.02387 0.0 +H H68 1 0.94372162 0.47299887 0.58725814 1 0.106317 0.000206 0.097652 0.098957 -0.000291 1.08107 0.0 +H H69 1 0.05627846 0.52699896 0.41274467 1 0.106345 0.000206 0.097624 0.098947 -0.000291 1.081091 0.0 +H H70 1 0.05162941 0.40020869 0.63974249 1 0.098512 0.002528 0.104183 0.099208 0.002008 1.040281 0.0 +H H71 1 0.94837317 0.59978986 0.36025596 1 0.098487 0.002529 0.104199 0.099224 0.002008 1.04021 0.0 +H H72 1 0.86027353 0.24035935 0.55339545 1 0.129986 0.000905 0.128014 0.0539 0.000102 0.986597 0.0 +H H73 1 0.13972094 0.75963980 0.44660810 1 0.129984 0.000906 0.127991 0.05393 0.000102 0.986593 0.0 +H H74 1 0.66564431 0.35031415 0.51302068 1 0.112619 0.000385 0.120189 0.146589 -0.000119 0.978925 0.0 +H H75 1 0.33435999 0.64969454 0.48697899 1 0.112421 0.000385 0.120248 0.146664 -0.000119 0.979104 0.0 +H H76 1 0.61520365 0.25768399 0.45530026 1 0.0534 0.000329 0.106857 0.118908 0.000201 0.984703 0.0 +H H77 1 0.38479911 0.74232132 0.54469855 1 0.05327 0.000329 0.106856 0.11887 0.000201 0.984803 0.0 +H H78 1 0.71136521 0.35032868 0.44485253 1 0.068132 0.000307 0.107029 0.12131 0.000178 0.986059 0.0 +H H79 1 0.28864289 0.64968070 0.55514946 1 0.067916 0.000307 0.107021 0.121342 0.000178 0.986082 0.0 +H H80 1 0.81572786 0.22400162 0.41406312 1 0.058392 0.000297 0.103783 0.115907 0.000167 0.992706 0.0 +H H81 1 0.18427460 0.77601177 0.58593825 1 0.058516 0.000297 0.103784 0.115843 0.000167 0.992719 0.0 +H H82 1 0.71940537 0.13930436 0.43258318 1 0.069936 0.000482 0.105444 0.121674 0.000296 0.997195 0.0 +H H83 1 0.28059737 0.86070095 0.56741645 1 0.069836 0.000482 0.105423 0.1216 0.000296 0.997246 0.0 +H H84 1 0.84457842 0.16477918 0.46803076 1 0.084569 0.000136 0.116458 0.127928 4.1e-05 0.979592 0.0 +H H85 1 0.15542622 0.83523086 0.53196866 1 0.084626 0.000136 0.116408 0.127874 4.1e-05 0.979591 0.0 +H H86 1 0.05489569 0.45361788 0.73926619 1 0.126516 0.001509 0.134815 0.062721 0.001137 1.00619 0.0 +H H87 1 0.94510341 0.54638198 0.26073639 1 0.126511 0.00151 0.134751 0.062621 0.001138 1.005997 0.0 +H H88 1 0.18490389 0.61574948 0.88363570 1 0.039988 0.000338 0.101034 0.10959 0.000199 0.985617 0.0 +H H89 1 0.81509939 0.38424908 0.11636443 1 0.040184 0.000338 0.101009 0.109538 0.000199 0.985655 0.0 +H H90 1 0.24909469 0.67518928 0.83410126 1 0.027779 0.000183 0.107535 0.11823 0.000108 0.981804 0.0 +H H91 1 0.75090682 0.32480792 0.16589740 1 0.027743 0.000183 0.107527 0.118186 0.000109 0.981829 0.0 +H H92 1 0.26980952 0.56658276 0.84074424 1 0.087517 0.00036 0.114756 0.135769 -1e-06 1.00829 0.0 +H H93 1 0.73018955 0.43341645 0.15925372 1 0.087785 0.00036 0.114761 0.135746 -1e-06 1.008329 0.0 +H H94 1 0.00404072 0.57777511 0.74904261 1 0.105039 0.000459 0.111263 0.133809 -0.000343 1.046649 0.0 +H H95 1 0.99595840 0.42222475 0.25095957 1 0.104987 0.000459 0.111265 0.133804 -0.000343 1.046489 0.0 +H H96 1 0.09800399 0.68038233 0.77234886 1 0.053914 0.000423 0.099652 0.107594 0.000281 0.996367 0.0 +H H97 1 0.90199395 0.31961551 0.22765096 1 0.053848 0.000423 0.099661 0.107595 0.000281 0.996373 0.0 +H H98 1 0.01846101 0.63495693 0.82153967 1 0.033481 0.000345 0.101883 0.115359 0.000187 0.978688 0.0 +H H99 1 0.98153734 0.36504292 0.17846330 1 0.03356 0.000345 0.101923 0.115394 0.000187 0.978626 0.0 +H H100 1 0.28035596 0.27019167 0.86121750 1 0.088318 0.001193 0.125539 0.048338 0.000607 1.003899 0.0 +H H101 1 0.71964233 0.72981088 0.13878495 1 0.088224 0.001194 0.125512 0.048277 0.000607 1.003828 0.0 +H H102 1 0.03192579 0.14406353 0.92193709 1 0.039193 0.000285 0.105566 0.11339 0.000176 0.978158 0.0 +H H103 1 0.96807614 0.85593904 0.07806759 1 0.039177 0.000285 0.105576 0.1134 0.000176 0.978209 0.0 +H H104 1 0.01313878 0.20673870 0.86767243 1 0.123674 0.000289 0.122433 0.14784 -0.000136 0.982138 0.0 +H H105 1 0.98685670 0.79325843 0.13233010 1 0.123579 0.000289 0.122407 0.147813 -0.000136 0.982181 0.0 +H H106 1 0.02601654 0.26027472 0.94079363 1 0.061612 0.000186 0.103448 0.112371 0.000114 1.00012 0.0 +H H107 1 0.97398084 0.73972715 0.05920911 1 0.06171 0.000186 0.103424 0.112338 0.000114 1.000237 0.0 +H H108 1 0.20754023 0.29425714 0.99302798 1 0.061705 0.000436 0.105839 0.118196 0.000272 0.986771 0.0 +H H109 1 0.79246126 0.70574948 0.00697507 1 0.061798 0.000436 0.10585 0.118189 0.000272 0.98684 0.0 +H H110 1 0.30503238 0.27000810 0.95053837 1 0.065399 0.000145 0.114419 0.128647 5.5e-05 0.991803 0.0 +H H111 1 0.69496475 0.72999244 0.04946130 1 0.065444 0.000145 0.114411 0.12862 5.5e-05 0.991718 0.0 +H H112 1 0.21859895 0.18018993 0.97182941 1 0.064375 0.000253 0.105858 0.115614 0.000142 0.976505 0.0 +H H113 1 0.78140179 0.81981333 0.02817073 1 0.064347 0.000253 0.105857 0.115613 0.000143 0.97646 0.0 +C C114 1 0.22631890 0.24562176 0.95833229 1 0.267132 0.000823 -0.122291 -0.27345 0.000819 3.941541 0.0 +C C115 1 0.77368283 0.75438284 0.04167095 1 0.267117 0.000823 -0.122272 -0.273352 0.000819 3.941572 0.0 +C C116 1 0.84570117 0.63428068 0.67323008 1 -0.044986 0.000101 -0.020565 -0.042945 -0.001536 3.979136 -0.001 +C C117 1 0.15429262 0.36571512 0.32676809 1 -0.044472 0.000101 -0.020567 -0.042947 -0.001535 3.979332 -0.001 +C C118 1 0.76676410 0.67974132 0.68075356 1 -0.073307 0.006814 -0.081237 -0.082111 0.005044 3.958113 0.004 +C C119 1 0.23323249 0.32025989 0.31924534 1 -0.073353 0.006813 -0.081206 -0.082154 0.005043 3.9581 0.004 +C C120 1 0.78384464 0.77174459 0.68109471 1 -0.062202 -0.000502 -0.091238 -0.134986 -0.000631 3.984493 -0.001 +C C121 1 0.21615653 0.22825733 0.31890447 1 -0.062195 -0.000502 -0.091274 -0.134969 -0.000631 3.984255 -0.001 +C C122 1 0.87983000 0.82131217 0.67371786 1 0.044652 0.007402 -0.004918 0.077248 0.005859 4.000459 0.005 +C C123 1 0.12017223 0.17868503 0.32628125 1 0.044559 0.007402 -0.004964 0.077129 0.005859 4.00023 0.005 +C C124 1 0.95831062 0.77493304 0.66536676 1 -0.074774 -0.001524 -0.096598 -0.145412 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2.349005 0.046 +O O266 1 0.51933143 0.36398522 0.76284026 1 -1.208496 0.08334 -0.305324 -0.577601 0.059266 2.362524 0.034 +O O267 1 0.48066570 0.63601196 0.23715655 1 -1.208403 0.083341 -0.305334 -0.577643 0.059268 2.362251 0.034 +O O268 1 0.35330841 0.35520937 0.76338860 1 -1.198623 0.104782 -0.288639 -0.57594 0.081108 2.388465 0.057 +O O269 1 0.64669743 0.64479391 0.23661426 1 -1.198726 0.10478 -0.28865 -0.575997 0.081109 2.388478 0.057 +O O270 1 0.41170568 0.48207854 0.68763783 1 -1.201022 0.062904 -0.299974 -0.543683 0.042256 2.364688 0.025 +O O271 1 0.58829873 0.51791595 0.31236521 1 -1.201001 0.062888 -0.299994 -0.543765 0.042247 2.364413 0.025 +O O272 1 0.56443961 0.55429967 0.73464687 1 -1.198231 0.07278 -0.314913 -0.567499 0.050435 2.290293 0.032 +O O273 1 0.43556524 0.44569620 0.26535261 1 -1.198134 0.072769 -0.314999 -0.567697 0.050434 2.290327 0.032 +O O274 1 0.37220440 0.20599461 0.66810591 1 -1.186087 0.066676 -0.304193 -0.552854 0.045809 2.367228 0.028 +O O275 1 0.62779036 0.79399917 0.33189290 1 -1.18628 0.066687 -0.304137 -0.552815 0.04581 2.367332 0.028 +O O276 1 0.23256997 0.17489702 0.71395826 1 -1.207023 0.06734 -0.308266 -0.583773 0.048919 2.364309 0.031 +O O277 1 0.76742334 0.82510011 0.28604252 1 -1.206851 0.067344 -0.308273 -0.583773 0.048919 2.364224 0.031 +O O278 1 0.30420535 0.33439396 0.59071507 1 -1.17313 0.074614 -0.310002 -0.542952 0.05245 2.187042 0.042 +O O279 1 0.69579714 0.66561400 0.40929066 1 -1.172897 0.07461 -0.310117 -0.543051 0.052449 2.186847 0.042 +O O280 1 0.21107742 0.35324225 0.66318179 1 -1.225677 0.103064 -0.311419 -0.605153 0.07747 2.399071 0.052 +O O281 1 0.78892569 0.64675898 0.33682154 1 -1.225506 0.103055 -0.311425 -0.605333 0.077475 2.399081 0.052 +O O282 1 0.78576275 0.33911584 0.58391144 1 -1.186788 0.051291 -0.28711 -0.462072 0.034653 2.404814 0.021 +O O283 1 0.21423400 0.66088940 0.41609083 1 -1.187443 0.051289 -0.287086 -0.462011 0.034648 2.405196 0.021 +O O284 1 0.17575758 0.42861607 0.78484866 1 -1.183466 0.046922 -0.28554 -0.461624 0.032794 2.390318 0.019 +O O285 1 0.82423980 0.57137637 0.21515053 1 -1.183545 0.046913 -0.285561 -0.461713 0.032794 2.390674 0.019 +O O286 1 0.14276667 0.24822358 0.81404822 1 -1.168451 0.045538 -0.275567 -0.442849 0.032145 2.388055 0.018 +O O287 1 0.85722512 0.75177625 0.18595156 1 -1.168592 0.045544 -0.275522 -0.442805 0.032147 2.38853 0.018 diff --git a/qmof_database/relaxed_structures/qmof-8ee2e69.cif b/qmof_database/relaxed_structures/qmof-8ee2e69.cif new file mode 100644 index 0000000000000000000000000000000000000000..9d33377f7a6d21059e571ea8407a6dcbc9a6a9c1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8ee2e69.cif @@ -0,0 +1,107 @@ +# generated using pymatgen +data_CuH10C13(N3Cl)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.49766889 +_cell_length_b 9.25078031 +_cell_length_c 10.34948506 +_cell_angle_alpha 88.65202506 +_cell_angle_beta 72.83937636 +_cell_angle_gamma 65.52896843 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH10C13(N3Cl)2 +_chemical_formula_sum 'Cu2 H20 C26 N12 Cl4' +_cell_volume 702.95428624 +_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 0.28109411 0.34078613 0.30499677 1 0.734396 0.6384 1.924692 0.446 0.706312 0.739849 2.355691 0.565 0.799519 0.826169 2.276679 0.656 0.624927 0.653523 0.680937 2.407693 0.51 +Cu Cu1 1 0.71890483 0.65921372 0.69500387 1 0.73437 -0.638408 1.924866 -0.446 0.706224 -0.739829 2.355877 -0.565 0.799347 -0.826157 2.276888 -0.656 0.624921 0.653468 -0.680943 2.407839 -0.51 +H H2 1 0.03739144 0.25815542 0.59287206 1 0.11485 0.00018 0.969505 0.0 0.120846 0.00024 1.037867 0.0 0.12387 0.000164 1.036136 0.0 0.09777 0.118665 0.000301 1.039258 0.0 +H H3 1 0.96261121 0.74184442 0.40712864 1 0.114845 -0.000181 0.969489 0.0 0.120839 -0.00024 1.037854 0.0 0.123864 -0.000164 1.036122 0.0 0.097771 0.118656 -0.000301 1.039244 0.0 +H H4 1 0.94274678 0.07494830 0.74866259 1 0.080987 1.1e-05 0.994059 0.0 0.09038 -1.9e-05 1.059306 0.0 0.091731 -1.7e-05 1.061372 0.0 0.091975 0.089473 -2.3e-05 1.057812 0.0 +H H5 1 0.05725350 0.92505392 0.25134154 1 0.08099 -9e-06 0.994068 0.0 0.09038 1.9e-05 1.059313 0.0 0.091732 1.7e-05 1.061377 0.0 0.091994 0.089473 2.3e-05 1.05782 0.0 +H H6 1 0.11143449 0.78263491 0.69926384 1 0.095699 0.000304 0.965331 0.0 0.105894 0.000346 1.027128 0.0 0.109173 0.000293 1.025237 0.0 0.094501 0.103609 0.000363 1.028603 0.0 +H H7 1 0.88856512 0.21736612 0.30073950 1 0.09571 -0.000305 0.965326 0.0 0.105909 -0.000346 1.027117 0.0 0.109175 -0.000293 1.025241 0.0 0.094507 0.103628 -0.000363 1.028594 0.0 +H H8 1 0.38840530 0.65552981 0.49983271 1 0.118071 0.00018 0.983129 0.0 0.120776 0.000178 1.056613 0.0 0.125005 0.000127 1.052885 0.0 0.097746 0.117818 0.000215 1.059326 0.0 +H H9 1 0.61159298 0.34446885 0.50016811 1 0.118081 -0.000179 0.983135 0.0 0.120793 -0.000178 1.056603 0.0 0.12502 -0.000126 1.052877 0.0 0.097757 0.117834 -0.000215 1.059317 0.0 +H H10 1 0.69920990 0.62653737 0.28012223 1 0.115464 -0.000857 0.942314 0.0 0.127197 -0.000867 1.005918 0.0 0.130632 -0.00071 1.002261 0.0 0.127758 0.124401 -0.0009 1.0089 0.0 +H H11 1 0.30079085 0.37346128 0.71987703 1 0.115452 0.000858 0.942332 0.0 0.127204 0.000867 1.005907 0.0 0.130641 0.00071 1.002252 0.0 0.12776 0.124417 0.0009 1.008877 0.0 +H H12 1 0.70213247 0.73963287 0.13361795 1 0.110483 -0.000338 0.916358 0.0 0.121714 -0.000345 0.979324 0.0 0.124188 -0.000291 0.97656 0.0 0.134031 0.119485 -0.000322 0.981773 0.0 +H H13 1 0.29787017 0.26036697 0.86638082 1 0.110468 0.00034 0.916393 0.0 0.121707 0.000345 0.979346 0.0 0.124181 0.000291 0.976585 0.0 0.134024 0.119474 0.000322 0.9818 0.0 +H H14 1 0.08417201 0.57403762 0.07835235 1 0.113887 -4.3e-05 0.97338 0.0 0.122617 9e-06 1.036598 0.0 0.126482 -1.8e-05 1.033994 0.0 0.095543 0.119947 2.8e-05 1.038392 0.0 +H H15 1 0.91582578 0.42596462 0.92164852 1 0.113873 4.2e-05 0.97337 0.0 0.122601 -9e-06 1.036591 0.0 0.126467 1.9e-05 1.033988 0.0 0.095528 0.119931 -2.8e-05 1.038385 0.0 +H H16 1 0.03499993 0.79308838 0.92833969 1 0.096347 -0.001557 0.993526 0.0 0.109421 -0.001453 1.052183 0.0 0.112713 -0.001111 1.050637 0.0 0.089854 0.107212 -0.001688 1.053186 -0.001 +H H17 1 0.96499424 0.20691626 0.07166201 1 0.096272 0.001558 0.993571 0.0 0.109364 0.001453 1.052218 0.0 0.112658 0.00111 1.050671 0.0 0.08981 0.107157 0.001688 1.053226 0.001 +H H18 1 0.21318249 0.95373910 0.89478628 1 0.091312 -4.4e-05 0.963869 0.0 0.097473 -1.3e-05 1.033329 0.0 0.100025 -1e-06 1.032916 0.0 0.099514 0.095469 -2.9e-05 1.034191 0.0 +H H19 1 0.78681407 0.04626315 0.10521489 1 0.091352 4.3e-05 0.963834 0.0 0.097479 1.3e-05 1.033337 0.0 0.100031 1e-06 1.032925 0.0 0.099509 0.095473 2.9e-05 1.034205 0.0 +H H20 1 0.44072896 0.90772989 0.01469056 1 0.114314 0.000197 0.972867 0.0 0.116945 0.000162 1.048222 0.0 0.120525 0.00013 1.045467 0.0 0.100902 0.114235 0.000182 1.05069 0.0 +H H21 1 0.55927368 0.09226996 0.98530724 1 0.114329 -0.000196 0.972877 0.0 0.116981 -0.000162 1.048174 0.0 0.120561 -0.00013 1.045417 0.0 0.100909 0.114269 -0.000181 1.050642 0.0 +C C22 1 0.26875403 0.05637544 0.46104182 1 0.120154 -0.000652 3.795191 0.0 0.120344 0.000488 4.043249 0.001 0.122532 -0.000313 4.066567 0.0 0.095555 0.119185 0.001121 4.027586 0.002 +C C23 1 0.73124722 0.94361963 0.53895932 1 0.120322 0.000647 3.794859 0.0 0.120466 -0.000489 4.042971 -0.001 0.122652 0.000316 4.06629 0.0 0.095604 0.119308 -0.00112 4.027299 -0.002 +C C24 1 0.11363044 0.12875080 0.57529438 1 -0.117156 0.003062 3.710046 0.003 -0.138514 0.000775 3.958919 0.001 -0.140294 0.000861 3.978899 0.001 -0.08736 -0.137138 0.000735 3.945075 0.001 +C C25 1 0.88637154 0.87124785 0.42470554 1 -0.117173 -0.003035 3.709947 -0.003 -0.138516 -0.000775 3.95883 -0.001 -0.140297 -0.000862 3.97881 -0.001 -0.087365 -0.137136 -0.000735 3.944977 -0.001 +C C26 1 0.06314351 0.02591858 0.65934940 1 -0.063984 -0.002359 3.739555 -0.002 -0.079137 -0.00069 3.991227 -0.001 -0.082344 -0.000803 4.015036 -0.001 -0.09289 -0.076877 -0.000564 3.974977 0.0 +C C27 1 0.93685610 0.97408246 0.34065395 1 -0.06401 0.002334 3.73961 0.002 -0.079166 0.000691 3.991296 0.001 -0.08237 0.000803 4.015097 0.001 -0.092902 -0.076908 0.000564 3.975051 0.0 +C C28 1 0.16118193 0.85763609 0.63232667 1 -0.034153 0.002433 3.716101 0.002 -0.049707 0.000864 3.964337 0.001 -0.051257 0.000958 3.98673 0.001 -0.081871 -0.04848 0.000778 3.949539 0.001 +C C29 1 0.83881948 0.14236375 0.36767530 1 -0.034137 -0.00241 3.716062 -0.002 -0.049686 -0.000865 3.964296 -0.001 -0.051226 -0.000958 3.986694 -0.001 -0.081857 -0.048463 -0.000778 3.94951 -0.001 +C C30 1 0.31545356 0.78478378 0.52061706 1 -0.134855 -0.000427 3.73518 -0.001 -0.1569 -7e-06 3.995377 0.0 -0.1617 -0.000308 4.01634 -0.001 -0.092166 -0.153614 0.000293 3.981242 0.0 +C C31 1 0.68454596 0.21521487 0.47938442 1 -0.134846 0.000406 3.735147 0.001 -0.156884 6e-06 3.995349 0.0 -0.161683 0.000308 4.016308 0.001 -0.092165 -0.153596 -0.000292 3.98122 0.0 +C C32 1 0.36610905 0.88828060 0.43542839 1 0.102566 0.003387 3.766936 0.004 0.084271 0.001812 4.018569 0.002 0.088948 0.001616 4.039467 0.002 0.103854 0.081394 0.001897 4.004031 0.002 +C C33 1 0.63388981 0.11171687 0.56457135 1 0.102528 -0.003378 3.766711 -0.004 0.08422 -0.00181 4.018405 -0.002 0.088895 -0.001617 4.03931 -0.002 0.103827 0.081344 -0.001897 4.00386 -0.002 +C C34 1 0.61717481 0.71408462 0.22532770 1 0.071054 0.000755 3.576462 0.001 -0.009926 0.000387 3.818648 0.0 -0.00146 0.000388 3.823445 0.0 0.072963 -0.014863 0.000267 3.815527 0.0 +C C35 1 0.38282717 0.28591403 0.77467028 1 0.071066 -0.000763 3.57644 -0.001 -0.009955 -0.000388 3.818706 0.0 -0.001478 -0.000388 3.823473 0.0 0.072961 -0.014895 -0.000267 3.815573 0.0 +C C36 1 0.29245629 0.61729186 0.12903970 1 0.120582 0.000191 3.791099 0.0 0.12195 0.001129 4.040699 0.001 0.124463 0.000374 4.064228 0.0 0.09571 0.120622 0.001718 4.024893 0.002 +C C37 1 0.70754404 0.38271276 0.87095954 1 0.120541 -0.000201 3.79119 0.0 0.121871 -0.00113 4.040836 -0.001 0.124381 -0.000373 4.064364 0.0 0.095708 0.120543 -0.001718 4.025033 -0.002 +C C38 1 0.16011621 0.64641026 0.06427773 1 -0.123272 0.002396 3.714652 0.002 -0.145552 0.000383 3.964084 0.001 -0.147464 0.000505 3.982945 0.001 -0.091101 -0.144386 0.000348 3.951325 0.0 +C C39 1 0.83988159 0.35359198 0.93572411 1 -0.123271 -0.002375 3.714515 -0.002 -0.145548 -0.000385 3.96397 -0.001 -0.14746 -0.000506 3.98283 -0.001 -0.091088 -0.144381 -0.000348 3.951215 0.0 +C C40 1 0.13519907 0.76863251 0.98134151 1 -0.070971 -0.004103 3.746839 -0.004 -0.086778 -0.002586 3.997647 -0.003 -0.089749 -0.002158 4.019595 -0.002 -0.092447 -0.084752 -0.002846 3.982984 -0.003 +C C41 1 0.86479864 0.23136735 0.01866039 1 -0.070886 0.004084 3.746806 0.004 -0.086694 0.002587 3.997583 0.003 -0.089667 0.002158 4.019531 0.002 -0.092416 -0.084669 0.002846 3.982929 0.003 +C C42 1 0.23575569 0.86111125 0.96301686 1 -0.040538 0.001935 3.73441 0.002 -0.059812 0.000542 3.994816 0.0 -0.061949 0.000688 4.018017 0.001 -0.082146 -0.058506 0.00041 3.980165 0.0 +C C43 1 0.76424390 0.13888980 0.03698166 1 -0.040572 -0.001915 3.734499 -0.002 -0.059817 -0.000541 3.994871 0.0 -0.061953 -0.000688 4.018077 -0.001 -0.082133 -0.058512 -0.00041 3.980223 0.0 +C C44 1 0.36416237 0.83618901 0.02841139 1 -0.140669 -0.000574 3.75392 -0.001 -0.167059 -7.6e-05 4.026983 0.0 -0.170943 -0.000255 4.046835 -0.001 -0.092852 -0.164627 8.3e-05 4.013956 0.0 +C C45 1 0.63583845 0.16381204 0.97158490 1 -0.140687 0.000553 3.753992 0.001 -0.167084 7.4e-05 4.027096 0.0 -0.170955 0.000255 4.046914 0.001 -0.092847 -0.164651 -8.2e-05 4.014068 0.0 +C C46 1 0.39096360 0.71148583 0.11069725 1 0.092355 0.002999 3.776571 0.003 0.074704 0.001705 4.029309 0.002 0.079257 0.001504 4.049494 0.002 0.101485 0.072061 0.001806 4.015207 0.002 +C C47 1 0.60904035 0.28851640 0.88929922 1 0.092325 -0.002985 3.776735 -0.003 0.074687 -0.001704 4.029464 -0.002 0.07924 -0.001506 4.049655 -0.002 0.101468 0.072043 -0.001805 4.015362 -0.002 +N N48 1 0.49997229 0.86330599 0.31324790 1 -0.011779 0.001474 3.495185 0.002 0.066652 0.002562 3.730266 0.004 0.054595 0.001424 3.752703 0.002 -0.122051 0.074695 0.003543 3.714656 0.005 +N N49 1 0.50002715 0.13669028 0.68675269 1 -0.011811 -0.001479 3.495161 -0.002 0.066625 -0.002564 3.730265 -0.004 0.054571 -0.00142 3.752704 -0.002 -0.121998 0.074664 -0.003544 3.714657 -0.005 +N N50 1 0.48690521 0.00306199 0.26453912 1 -0.051883 -0.002823 2.863363 -0.004 -0.053178 0.001709 3.145581 0.001 -0.045303 0.000135 3.158381 -0.001 -0.064588 -0.058174 0.003075 3.137959 0.002 +N N51 1 0.51309291 0.99693190 0.73546183 1 -0.051859 0.002819 2.863371 0.004 -0.053149 -0.001711 3.145563 -0.001 -0.045275 -0.000137 3.158353 0.001 -0.064629 -0.058147 -0.003074 3.137939 -0.002 +N N52 1 0.35163991 0.11838974 0.35327975 1 -0.215316 0.066533 3.289364 0.081 -0.183293 0.048949 3.611663 0.063 -0.207352 0.041481 3.628194 0.056 -0.227143 -0.17004 0.052475 3.603198 0.065 +N N53 1 0.64836009 0.88160534 0.64671879 1 -0.215409 -0.066527 3.28944 -0.081 -0.183343 -0.048951 3.611733 -0.063 -0.207381 -0.041484 3.628235 -0.056 -0.227195 -0.170096 -0.052477 3.603255 -0.065 +N N54 1 0.50526831 0.64945216 0.18808209 1 -0.008477 0.001112 3.500471 0.002 0.071032 0.002129 3.732429 0.003 0.058796 0.00122 3.755119 0.002 -0.119287 0.07896 0.002897 3.71694 0.004 +N N55 1 0.49473555 0.35054768 0.81191445 1 -0.008505 -0.001117 3.500514 -0.002 0.071005 -0.002126 3.732468 -0.003 0.058768 -0.00122 3.755165 -0.002 -0.119353 0.078931 -0.002897 3.716981 -0.004 +N N56 1 0.47980115 0.52845564 0.25166542 1 -0.026657 -0.002885 2.854435 -0.004 -0.028323 0.001144 3.135144 0.001 -0.018046 -7.6e-05 3.146446 -0.001 -0.058145 -0.035136 0.002234 3.128745 0.002 +N N57 1 0.52020222 0.47154779 0.74833020 1 -0.02667 0.002877 2.854494 0.004 -0.028336 -0.001146 3.135185 -0.001 -0.018061 7.4e-05 3.14648 0.001 -0.058127 -0.03515 -0.002234 3.128785 -0.002 +N N58 1 0.35436265 0.50740132 0.21636501 1 -0.229191 0.057249 3.262743 0.069 -0.196676 0.043362 3.584108 0.056 -0.22135 0.0369 3.600546 0.05 -0.225537 -0.18319 0.046516 3.575996 0.058 +N N59 1 0.64563826 0.49260210 0.78363508 1 -0.22903 -0.057241 3.262773 -0.069 -0.196482 -0.043365 3.584104 -0.056 -0.221135 -0.036899 3.600515 -0.05 -0.22548 -0.183003 -0.046517 3.575981 -0.058 +Cl Cl60 1 0.17918268 0.28666908 0.14134314 1 -0.524306 0.113891 0.925411 0.128 -0.511828 0.076408 1.203526 0.091 -0.543437 0.06016 1.179526 0.075 -0.302401 -0.491778 0.085274 1.220881 0.099 +Cl Cl61 1 0.82081321 0.71333199 0.85865628 1 -0.524324 -0.113885 0.925456 -0.128 -0.511824 -0.076412 1.203574 -0.091 -0.543409 -0.060162 1.179571 -0.075 -0.30241 -0.491785 -0.085276 1.220919 -0.099 +Cl Cl62 1 0.22034341 0.45243821 0.51450201 1 -0.49932 0.1509 0.976081 0.168 -0.511868 0.094869 1.287962 0.113 -0.549845 0.073187 1.265445 0.091 -0.292103 -0.489213 0.106141 1.305476 0.123 +Cl Cl63 1 0.77965316 0.54756403 0.48550302 1 -0.499329 -0.150895 0.97615 -0.168 -0.51185 -0.094877 1.288018 -0.113 -0.549792 -0.073194 1.265478 -0.091 -0.292095 -0.489201 -0.106132 1.305524 -0.123 diff --git a/qmof_database/relaxed_structures/qmof-938bfee.cif b/qmof_database/relaxed_structures/qmof-938bfee.cif new file mode 100644 index 0000000000000000000000000000000000000000..6fd9945d9b3df355d6eab7ac1b354edfb58425bd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-938bfee.cif @@ -0,0 +1,157 @@ +# generated using pymatgen +data_ZnH11C27NO22 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 14.59717548 +_cell_length_b 15.95807924 +_cell_length_c 16.89939484 +_cell_angle_alpha 90.10244768 +_cell_angle_beta 96.46512936 +_cell_angle_gamma 89.45033834 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH11C27NO22 +_chemical_formula_sum 'Zn2 H22 C54 N2 O44' +_cell_volume 3911.37826555 +_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 0.39992356 0.49643968 0.50792118 1 1.333381 0 0.696911 0.908735 0 2.402478 0 +Zn Zn1 1 0.59475649 0.50074349 0.49340154 1 1.330393 0 0.695592 0.908423 0 2.415418 0 +H H2 1 0.50795707 0.74734740 0.34719009 1 0.628703 0 0.339715 0.378224 0 0.873085 0 +H H3 1 0.32067708 0.64199126 0.94536238 1 0.627232 0 0.355112 0.392765 0 0.835309 0 +H H4 1 0.29630943 0.35572191 0.98953729 1 0.637343 0 0.357851 0.398175 0 0.828374 0 +H H5 1 0.71522851 0.60646558 0.01672752 1 0.605059 0 0.35301 0.392676 0 0.834458 0 +H H6 1 0.43628464 0.28966993 0.85164465 1 0.645021 0 0.310575 0.359957 0 0.959176 0 +H H7 1 0.57091002 0.67974065 0.14302468 1 0.660382 0 0.30977 0.359831 0 0.958845 0 +H H8 1 0.71731689 0.13834145 0.66448726 1 0.646036 0 0.35828 0.396519 0 0.829286 0 +H H9 1 0.37058667 0.86321011 0.28541175 1 0.613381 0 0.357827 0.398695 0 0.827976 0 +H H10 1 0.49100919 0.98437361 0.68778082 1 0.640111 0 0.317482 0.365412 0 0.924757 0 +H H11 1 0.55931556 0.99318952 0.32431443 1 0.60911 0 0.336883 0.373014 0 0.876592 0 +H H12 1 0.71782781 0.97101474 0.48709286 1 0.610518 0 0.34243 0.372931 0 0.866538 0 +H H13 1 0.46247531 0.25448921 0.63159933 1 0.631342 0 0.346408 0.384924 0 0.850377 0 +H H14 1 0.28693332 0.02986709 0.46235416 1 0.643557 0 0.320037 0.364502 0 0.919272 0 +H H15 1 0.81822106 0.57893922 0.69569240 1 0.687228 0 0.314687 0.385993 0 0.943593 0 +H H16 1 0.17331372 0.41812847 0.30805768 1 0.674314 0 0.316262 0.39027 0 0.937139 0 +H H17 1 0.00978467 0.39391488 0.65780227 1 0.650693 0 0.316211 0.367091 0 0.932738 0 +H H18 1 0.98434951 0.60660316 0.34695355 1 0.656347 0 0.316725 0.3688 0 0.92974 0 +H H19 1 0.16960771 0.72681306 0.56487981 1 0.617376 0 0.362806 0.402588 0 0.822016 0 +H H20 1 0.82227498 0.27527039 0.44105285 1 0.628567 0 0.359286 0.403924 0 0.820576 0 +H H21 1 0.64712480 0.65852979 0.66599382 1 0.629627 0 0.355139 0.399891 0 0.824679 0 +H H22 1 0.33623677 0.32631200 0.33710597 1 0.634214 0 0.358643 0.401401 0 0.818023 0 +H H23 1 0.64489432 0.37343538 0.14961391 1 0.624956 0 0.354789 0.39306 0 0.834067 0 +C C24 1 0.50429355 0.33919120 0.47414137 1 1.74088 0 0.217493 0.663225 0 4.262388 0 +C C25 1 0.58873419 0.96687023 0.50143392 1 0.614291 0 0.089729 0.206775 0 3.772152 0 +C C26 1 0.50370526 0.08508358 0.49279220 1 0.066168 0 0.00472 0.018517 0 3.802959 0 +C C27 1 0.50135048 0.91288540 0.51165922 1 0.098946 0 0.004863 0.019583 0 3.791822 0 +C C28 1 0.50602661 0.17266978 0.48303130 1 -0.566087 0 -0.040765 -0.031426 0 4.101505 0 +C C29 1 0.49887434 0.82508222 0.51800005 1 -0.504271 0 -0.042338 -0.036283 0 4.106297 0 +C C30 1 0.01702892 0.43520596 0.55470280 1 0.713389 0 0.117269 0.285761 0 3.740706 0 +C C31 1 0.97729008 0.56506946 0.45005148 1 0.709678 0 0.117431 0.286556 0 3.740267 0 +C C32 1 0.96053775 0.51541925 0.57163250 1 0.022461 0 0.007095 -0.120332 0 3.685174 0 +C C33 1 0.03370279 0.48483885 0.43306972 1 0.013882 0 0.007239 -0.120327 0 3.68665 0 +C C34 1 0.96164617 0.42773214 0.46756954 1 0.018412 0 0.017503 -0.088233 0 3.587112 0 +C C35 1 0.49631684 0.65843468 0.52383945 1 1.65701 0 0.217956 0.662131 0 4.260808 0 +C C36 1 0.03261774 0.57253035 0.53719947 1 0.011117 0 0.017541 -0.08804 0 3.585176 0 +C C37 1 0.90289119 0.50769674 0.48753584 1 0.085723 0 0.020447 -0.029544 0 3.744456 0 +C C38 1 0.09147667 0.49260158 0.51716820 1 0.066576 0 0.022212 -0.026539 0 3.738539 0 +C C39 1 0.44645570 0.52828866 0.35116756 1 1.656 0 0.213416 0.596868 0 4.198391 0 +C C40 1 0.54308458 0.46403258 0.64929162 1 1.610216 0 0.213566 0.5972 0 4.207504 0 +C C41 1 0.80596138 0.51292969 0.47641819 1 0.928522 0 0.240257 0.333541 0 3.928881 0 +C C42 1 0.18848124 0.48722440 0.52716289 1 0.926965 0 0.241187 0.331347 0 3.924321 0 +C C43 1 0.43667320 0.53332781 0.26138621 1 -0.015443 0 0.010006 -0.003001 0 3.888722 0 +C C44 1 0.55749293 0.45062956 0.73836507 1 0.042773 0 0.014059 0.005751 0 3.874824 0 +C C45 1 0.48370772 0.59509754 0.22215852 1 0.090205 0 -0.025315 -0.199728 0 3.957182 0 +C C46 1 0.47093438 0.98154346 0.57487218 1 0.645497 0 0.094272 0.21573 0 3.75123 0 +C C47 1 0.51495010 0.38392865 0.77480182 1 0.0148 0 -0.022268 -0.198922 0 3.941709 0 +C C48 1 0.49549289 0.58428428 0.14076823 1 0.563018 0 0.110776 0.291674 0 4.012226 0 +C C49 1 0.51131913 0.38539572 0.85826511 1 0.626334 0 0.117407 0.302922 0 4.003052 0 +C C50 1 0.45279318 0.51657831 0.09719639 1 0.071401 0 -0.003434 -0.013397 0 3.934811 0 +C C51 1 0.55560155 0.45002645 0.90498014 1 0.075943 0 0.000427 -0.019351 0 3.943125 0 +C C52 1 0.39712058 0.46229419 0.13470608 1 0.020812 0 0.005187 -0.057543 0 3.917331 0 +C C53 1 0.60666648 0.50941219 0.86912521 1 0.063315 0 0.009075 -0.049629 0 3.91056 0 +C C54 1 0.39098361 0.46930061 0.21725398 1 0.01932 0 -0.004913 -0.088646 0 3.93126 0 +C C55 1 0.60613848 0.51079394 0.78558871 1 0.042696 0 -0.00609 -0.089715 0 3.928999 0 +C C56 1 0.47127134 0.50588169 0.01307953 1 0.058049 0 0.013408 -0.045436 0 3.849683 0 +C C57 1 0.53274043 0.01771837 0.43139559 1 0.607686 0 0.088869 0.20523 0 3.781565 0 +C C58 1 0.53946354 0.45617600 0.99018824 1 0.043123 0 0.01993 -0.036445 0 3.85517 0 +C C59 1 0.51807889 0.67340540 0.26022286 1 1.466709 0 0.234432 0.597832 0 4.0958 0 +C C60 1 0.47338405 0.31158003 0.73101912 1 1.490884 0 0.237506 0.600103 0 4.097218 0 +C C61 1 0.07248391 0.65022953 0.57583829 1 1.560967 0 0.235397 0.586425 0 4.141641 0 +C C62 1 0.92103273 0.35003820 0.42960382 1 1.554106 0 0.234316 0.584567 0 4.144907 0 +C C63 1 0.66111580 0.57431668 0.74702896 1 1.526928 0 0.252365 0.620209 0 4.10664 0 +C C64 1 0.33087425 0.41086044 0.25716156 1 1.539261 0 0.253696 0.627931 0 4.104294 0 +C C65 1 0.60253294 0.40067084 0.04353279 1 1.519253 0 0.23136 0.574388 0 4.115195 0 +C C66 1 0.40840655 0.55425368 0.95238835 1 1.497786 0 0.234118 0.573375 0 4.107488 0 +C C67 1 0.35084634 0.38954969 0.09155395 1 1.542041 0 0.235383 0.580171 0 4.12189 0 +C C68 1 0.55828101 0.03385056 0.56411272 1 -0.035347 0 -0.017951 -0.206531 0 3.714218 0 +C C69 1 0.65260403 0.57992898 0.91598047 1 1.4965 0 0.235112 0.580968 0 4.117423 0 +C C70 1 0.61607375 0.06750277 0.63375989 1 1.505799 0 0.2347 0.603857 0 4.128996 0 +C C71 1 0.37760013 0.92960104 0.37959443 1 1.498399 0 0.238162 0.610704 0 4.111382 0 +C C72 1 0.91956973 0.52290923 0.64860537 1 1.601678 0 0.242889 0.609536 0 4.127031 0 +C C73 1 0.07398825 0.47665439 0.35586713 1 1.608268 0 0.241722 0.607948 0 4.129041 0 +C C74 1 0.44392265 0.96536385 0.44216915 1 -0.015331 0 -0.017846 -0.209133 0 3.740193 0 +C C75 1 0.50585711 0.24851088 0.47518318 1 0.248262 0 -0.042856 -0.180005 0 3.969462 0 +C C76 1 0.49607693 0.74906503 0.52346733 1 0.224497 0 -0.042594 -0.17593 0 3.962236 0 +C C77 1 0.41400530 0.03051105 0.50323102 1 0.634485 0 0.092017 0.217197 0 3.751425 0 +N N78 1 0.72593470 0.51501577 0.46948996 1 -1.186853 0 -0.28621 -0.308153 0 3.122106 0 +N N79 1 0.26840030 0.48460826 0.53179452 1 -1.155421 0 -0.282207 -0.300928 0 3.11809 0 +O O80 1 0.42641030 0.37299698 0.48230526 1 -1.14256 0 -0.314512 -0.563679 0 2.299982 0 +O O81 1 0.48107890 0.69426691 0.32689453 1 -1.122029 0 -0.315269 -0.450321 0 2.300581 0 +O O82 1 0.42297776 0.26049515 0.76046594 1 -1.137715 0 -0.289869 -0.495123 0 2.091199 0 +O O83 1 0.49736224 0.30138345 0.65715016 1 -1.124891 0 -0.313288 -0.451901 0 2.314275 0 +O O84 1 0.03440776 0.37305431 0.60826342 1 -1.146725 0 -0.353909 -0.445277 0 2.233854 0 +O O85 1 0.95962444 0.62722154 0.39644565 1 -1.163497 0 -0.355102 -0.448369 0 2.231236 0 +O O86 1 0.04504829 0.68426349 0.63332171 1 -1.104316 0 -0.276122 -0.456684 0 2.045348 0 +O O87 1 0.14366438 0.67668788 0.53751547 1 -1.095372 0 -0.321951 -0.47398 0 2.208576 0 +O O88 1 0.94779517 0.31480862 0.37245180 1 -1.102989 0 -0.276869 -0.45703 0 2.047508 0 +O O89 1 0.84928288 0.32507574 0.46815254 1 -1.106147 0 -0.323637 -0.480491 0 2.209671 0 +O O90 1 0.74611797 0.57466419 0.75724769 1 -1.112293 0 -0.275489 -0.497257 0 2.190638 0 +O O91 1 0.57559212 0.62354809 0.52607206 1 -1.139056 0 -0.314583 -0.562071 0 2.290737 0 +O O92 1 0.60884492 0.62639675 0.69905039 1 -1.115189 0 -0.305087 -0.44178 0 2.276721 0 +O O93 1 0.24613472 0.41601363 0.24594789 1 -1.117515 0 -0.274569 -0.497905 0 2.181689 0 +O O94 1 0.37839411 0.35655303 0.30622507 1 -1.114651 0 -0.305279 -0.445134 0 2.276174 0 +O O95 1 0.65116407 0.34711503 0.01726575 1 -1.103107 0 -0.281987 -0.461985 0 2.046861 0 +O O96 1 0.60164126 0.41448900 0.12285388 1 -1.118235 0 -0.324354 -0.475707 0 2.257104 0 +O O97 1 0.39867624 0.54283950 0.88058875 1 -1.080477 0 -0.270834 -0.456932 0 2.102762 0 +O O98 1 0.35992491 0.61374780 0.98828957 1 -1.103981 0 -0.329904 -0.475441 0 2.225273 0 +O O99 1 0.34211922 0.32117677 0.12197151 1 -1.118465 0 -0.280688 -0.466018 0 2.065783 0 +O O100 1 0.31935814 0.40781179 0.01498626 1 -1.124981 0 -0.317514 -0.469487 0 2.268589 0 +O O101 1 0.65392965 0.65186419 0.89173519 1 -1.105553 0 -0.281592 -0.466045 0 2.059819 0 +O O102 1 0.57987815 0.37553787 0.46712070 1 -1.1343 0 -0.308644 -0.528711 0 2.251909 0 +O O103 1 0.69284044 0.55552350 0.98871091 1 -1.089688 0 -0.322281 -0.472417 0 2.253916 0 +O O104 1 0.46454407 0.32841659 0.89517536 1 -1.145494 0 -0.333575 -0.427514 0 2.288718 0 +O O105 1 0.54652292 0.63657682 0.10224048 1 -1.153458 0 -0.335322 -0.431489 0 2.301095 0 +O O106 1 0.60491713 0.04966886 0.70280013 1 -1.118325 0 -0.27936 -0.48573 0 2.056425 0 +O O107 1 0.68359243 0.11866993 0.61444617 1 -1.135323 0 -0.327192 -0.475786 0 2.200061 0 +O O108 1 0.29381381 0.93946970 0.37580487 1 -1.126782 0 -0.276375 -0.476682 0 2.044057 0 +O O109 1 0.41937912 0.88455928 0.32482544 1 -1.111117 0 -0.328319 -0.497625 0 2.223597 0 +O O110 1 0.44238861 0.96424737 0.64696597 1 -1.145922 0 -0.367112 -0.447803 0 2.232755 0 +O O111 1 0.56278780 0.04107576 0.36055848 1 -1.120448 0 -0.365519 -0.459483 0 2.236535 0 +O O112 1 0.67365067 0.92961145 0.50123744 1 -1.12177 0 -0.361068 -0.452281 0 2.246146 0 +O O113 1 0.41851562 0.62304607 0.52042672 1 -1.134063 0 -0.305497 -0.527255 0 2.263555 0 +O O114 1 0.32701248 0.06352695 0.50059447 1 -1.160342 0 -0.369967 -0.453749 0 2.228086 0 +O O115 1 0.94601185 0.47487358 0.70398036 1 -1.121733 0 -0.277893 -0.479746 0 2.052916 0 +O O116 1 0.85361099 0.57988768 0.64680045 1 -1.168766 0 -0.313706 -0.465396 0 2.280315 0 +O O117 1 0.04762391 0.52449521 0.30032275 1 -1.119963 0 -0.278464 -0.480718 0 2.051008 0 +O O118 1 0.13904901 0.41879184 0.35746439 1 -1.168521 0 -0.314694 -0.468053 0 2.280814 0 +O O119 1 0.37468298 0.51909827 0.38585485 1 -1.150202 0 -0.308614 -0.534284 0 2.287825 0 +O O120 1 0.61361231 0.46627342 0.61176233 1 -1.156417 0 -0.312801 -0.542439 0 2.295545 0 +O O121 1 0.52961672 0.52871097 0.38243545 1 -1.157217 0 -0.312161 -0.554006 0 2.35413 0 +O O122 1 0.45971635 0.47628596 0.62191568 1 -1.150226 0 -0.307888 -0.540744 0 2.336698 0 +O O123 1 0.57233289 0.72076940 0.23060075 1 -1.137352 0 -0.295303 -0.502073 0 2.088479 0 diff --git a/qmof_database/relaxed_structures/qmof-9f8e842.cif b/qmof_database/relaxed_structures/qmof-9f8e842.cif new file mode 100644 index 0000000000000000000000000000000000000000..28400c4c5744ff5796021f91ab78c2f1bcf189f1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9f8e842.cif @@ -0,0 +1,105 @@ +# generated using pymatgen +data_MgH2(C2O)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.87257040 +_cell_length_b 19.47449943 +_cell_length_c 19.47411253 +_cell_angle_alpha 118.67466258 +_cell_angle_beta 96.77454734 +_cell_angle_gamma 96.74568880 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MgH2(C2O)3 +_chemical_formula_sum 'Mg6 H12 C36 O18' +_cell_volume 2225.00901096 +_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 0.62618475 0.60843719 0.32466670 1 1.683526 0 0.907325 1.409828 0 1.330516 0 +Mg Mg1 1 0.30146159 0.67527452 0.28390139 1 1.683356 0 0.907392 1.410541 0 1.328937 0 +Mg Mg2 1 0.01786944 0.71613917 0.39166425 1 1.681019 0 0.907448 1.410454 0 1.329173 0 +Mg Mg3 1 0.37381500 0.39156256 0.67533276 1 1.683527 0 0.907348 1.409831 0 1.33053 0 +Mg Mg4 1 0.69853613 0.32472702 0.71609936 1 1.683381 0 0.907358 1.410465 0 1.329023 0 +Mg Mg5 1 0.98213091 0.28386177 0.60833632 1 1.68102 0 0.907458 1.410473 0 1.329136 0 +H H6 1 0.20285034 0.51082348 0.08926557 1 0.086634 0 0.105611 0.126538 0 1.004736 0 +H H7 1 0.11364535 0.91047551 0.42163596 1 0.066554 0 0.105781 0.126897 0 1.004947 0 +H H8 1 0.69198484 0.57837843 0.48893767 1 0.074201 0 0.105774 0.126813 0 1.005238 0 +H H9 1 0.90582644 0.56513248 0.06032758 1 0.104972 0 0.106629 0.113776 0 1.00883 0 +H H10 1 0.84588681 0.93993209 0.50491008 1 0.102181 0 0.106464 0.112991 0 1.009255 0 +H H11 1 0.34102431 0.49514569 0.43513269 1 0.091763 0 0.106315 0.112711 0 1.009331 0 +H H12 1 0.79715556 0.48917388 0.91073043 1 0.086557 0 0.105601 0.1265 0 1.004751 0 +H H13 1 0.88635734 0.08952424 0.57836414 1 0.066517 0 0.105802 0.126936 0 1.00494 0 +H H14 1 0.30800907 0.42162132 0.51106000 1 0.074004 0 0.105759 0.126793 0 1.005186 0 +H H15 1 0.09418149 0.43486608 0.93967576 1 0.104985 0 0.106615 0.113715 0 1.008856 0 +H H16 1 0.15411324 0.06006825 0.49509173 1 0.102246 0 0.106453 0.112983 0 1.009196 0 +H H17 1 0.65896225 0.50485406 0.56486775 1 0.091741 0 0.106349 0.112743 0 1.009223 0 +C C18 1 0.50475086 0.56512576 0.15081165 1 0.559765 0 0.081531 0.347436 0 4.111205 0 +C C19 1 0.35425123 0.84914920 0.41440371 1 0.594161 0 0.081974 0.347446 0 4.111335 0 +C C20 1 0.93983308 0.58560364 0.43485180 1 0.575052 0 0.080887 0.345741 0 4.11332 0 +C C21 1 0.35649707 0.52205242 0.08218585 1 -0.003113 0 -0.109533 -0.270269 0 3.942289 0 +C C22 1 0.27445008 0.91769196 0.43994127 1 0.047185 0 -0.110025 -0.272051 0 3.943836 0 +C C23 1 0.83451621 0.56008936 0.47784833 1 0.005928 0 -0.109314 -0.270375 0 3.943744 0 +C C24 1 0.39890306 0.49258516 0.00474596 1 -0.070781 0 -0.011688 0.084516 0 4.050322 0 +C C25 1 0.39412393 0.99519372 0.48785615 1 -0.068626 0 -0.011954 0.085155 0 4.050044 0 +C C26 1 0.90628476 0.51215836 0.50735721 1 0.017516 0 -0.012245 0.083945 0 4.050326 0 +C C27 1 0.60111051 0.50741877 0.99525505 1 -0.021194 0 -0.011741 0.084365 0 4.050193 0 +C C28 1 0.60587464 0.00480663 0.51214766 1 -0.014196 0 -0.01193 0.08524 0 4.049826 0 +C C29 1 0.09370650 0.48784198 0.49264372 1 -0.026064 0 -0.012235 0.084023 0 4.05031 0 +C C30 1 0.75089729 0.55186609 0.06504839 1 0.060704 0 -0.079168 -0.116841 0 3.948011 0 +C C31 1 0.68616643 0.93508536 0.48684441 1 0.008686 0 -0.078434 -0.116092 0 3.947427 0 +C C32 1 0.19928270 0.51315679 0.44827565 1 -0.061608 0 -0.078654 -0.115521 0 3.946449 0 +C C33 1 0.70896205 0.58036949 0.14110844 1 -0.124292 0 -0.03244 -0.18143 0 3.951193 0 +C C34 1 0.56826938 0.85897759 0.43932528 1 -0.121883 0 -0.032993 -0.18088 0 3.950956 0 +C C35 1 0.12893339 0.56068990 0.41973670 1 -0.045579 0 -0.032382 -0.180832 0 3.950181 0 +C C36 1 0.88022537 0.62549639 0.20951725 1 1.521156 0 0.241345 0.677736 0 4.114944 0 +C C37 1 0.67118467 0.79056841 0.41613849 1 1.519141 0 0.241516 0.67805 0 4.113924 0 +C C38 1 0.25503928 0.58395721 0.37463403 1 1.533704 0 0.240994 0.678011 0 4.115245 0 +C C39 1 0.64351002 0.47794733 0.91781134 1 -0.003032 0 -0.109552 -0.270275 0 3.94214 0 +C C40 1 0.72555379 0.08231017 0.56006208 1 0.047456 0 -0.11005 -0.272129 0 3.943825 0 +C C41 1 0.16547036 0.43991039 0.52215006 1 0.006496 0 -0.109301 -0.270392 0 3.94381 0 +C C42 1 0.49524714 0.43487339 0.84918642 1 0.559662 0 0.081598 0.347548 0 4.111122 0 +C C43 1 0.64574792 0.15084936 0.58559720 1 0.593816 0 0.081935 0.347481 0 4.111289 0 +C C44 1 0.06015670 0.41439371 0.56514507 1 0.574729 0 0.080799 0.345702 0 4.113548 0 +C C45 1 0.29104503 0.41963026 0.85889184 1 -0.124229 0 -0.032452 -0.181356 0 3.951086 0 +C C46 1 0.43173300 0.14102156 0.56067554 1 -0.122284 0 -0.03299 -0.180901 0 3.950875 0 +C C47 1 0.87105609 0.43930686 0.58025679 1 -0.046149 0 -0.032345 -0.18083 0 3.950168 0 +C C48 1 0.24911714 0.44813664 0.93495415 1 0.06045 0 -0.079193 -0.116898 0 3.948045 0 +C C49 1 0.31383361 0.06491499 0.51315843 1 0.008947 0 -0.078413 -0.116029 0 3.947436 0 +C C50 1 0.80070796 0.48684236 0.55172211 1 -0.060867 0 -0.078611 -0.115464 0 3.946467 0 +C C51 1 0.11977466 0.37450097 0.79048108 1 1.520812 0 0.241326 0.677603 0 4.115051 0 +C C52 1 0.32881245 0.20943194 0.58386320 1 1.519306 0 0.241488 0.678019 0 4.114042 0 +C C53 1 0.74495752 0.41603955 0.62536336 1 1.53378 0 0.240973 0.678035 0 4.115124 0 +O O54 1 0.05472573 0.64178050 0.19872327 1 -1.239371 0 -0.352924 -0.641142 0 2.152551 0 +O O55 1 0.85650784 0.80138378 0.44325831 1 -1.239811 0 -0.352343 -0.641023 0 2.152079 0 +O O56 1 0.41326622 0.55687410 0.35832610 1 -1.240946 0 -0.35237 -0.640885 0 2.151823 0 +O O57 1 0.84783213 0.64661329 0.28033549 1 -1.290235 0 -0.396874 -0.757488 0 2.413899 0 +O O58 1 0.56775234 0.71974353 0.36650927 1 -1.297314 0 -0.397874 -0.758682 0 2.414232 0 +O O59 1 0.20129437 0.63361599 0.35353219 1 -1.29245 0 -0.397313 -0.758514 0 2.415374 0 +O O60 1 0.45506639 0.59086368 0.22299579 1 -1.313783 0 -0.459684 -0.792974 0 2.316604 0 +O O61 1 0.23236218 0.77694513 0.36804597 1 -1.321199 0 -0.459656 -0.792345 0 2.316946 0 +O O62 1 0.86435629 0.63196512 0.40906082 1 -1.316376 0 -0.459117 -0.791245 0 2.317743 0 +O O63 1 0.94527723 0.35821686 0.80127621 1 -1.238989 0 -0.352918 -0.641063 0 2.152572 0 +O O64 1 0.14349074 0.19861657 0.55674292 1 -1.239863 0 -0.352341 -0.641036 0 2.152152 0 +O O65 1 0.58673323 0.44312506 0.64167511 1 -1.240921 0 -0.35235 -0.640866 0 2.151773 0 +O O66 1 0.15216792 0.35338705 0.71966426 1 -1.290306 0 -0.396874 -0.757442 0 2.413997 0 +O O67 1 0.43224419 0.28025562 0.63348874 1 -1.297319 0 -0.397844 -0.758619 0 2.414351 0 +O O68 1 0.79871065 0.36638257 0.64646794 1 -1.292505 0 -0.397328 -0.758532 0 2.415345 0 +O O69 1 0.54493513 0.40913666 0.77700352 1 -1.313847 0 -0.459683 -0.792993 0 2.316622 0 +O O70 1 0.76764081 0.22305522 0.63195545 1 -1.321199 0 -0.459647 -0.792419 0 2.316814 0 +O O71 1 0.13563940 0.36803821 0.59093967 1 -1.316301 0 -0.459064 -0.791202 0 2.31785 0 diff --git a/qmof_database/relaxed_structures/qmof-9faa0fb.cif b/qmof_database/relaxed_structures/qmof-9faa0fb.cif new file mode 100644 index 0000000000000000000000000000000000000000..edcc08270ff0900c980a11618b50c939293c201c --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-9faa0fb.cif @@ -0,0 +1,107 @@ +# generated using pymatgen +data_TbH9C11N2O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.35931902 +_cell_length_b 8.82024899 +_cell_length_c 9.57773612 +_cell_angle_alpha 85.94530714 +_cell_angle_beta 86.91777711 +_cell_angle_gamma 84.01481650 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural TbH9C11N2O7 +_chemical_formula_sum 'Tb2 H18 C22 N4 O14' +_cell_volume 616.08923218 +_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 0.14370939 0.13908252 0.60228074 1 0 2.23622 0 1.614645 0 0 2.077805 0 2.084407 0 0 2.203689 0 1.899283 0 0 1.509081 2.0407 0 2.116765 0 +Tb Tb1 1 0.85629041 0.86091256 0.39772060 1 0 2.236193 0 1.614623 0 0 2.077805 0 2.084347 0 0 2.203669 0 1.899262 0 0 1.509045 2.040696 0 2.116706 0 +H H2 1 0.79314359 0.22177041 0.44961735 1 0 0.438302 0 0.855434 0 0 0.411238 0 0.91235 0 0 0.421426 0 0.897651 0 0 0.305747 0.40412 0 0.922935 0 +H H3 1 0.20685242 0.77822240 0.55038115 1 0 0.438159 0 0.855621 0 0 0.411115 0 0.912495 0 0 0.421303 0 0.897799 0 0 0.305674 0.403998 0 0.92308 0 +H H4 1 0.87465078 0.38683476 0.44299942 1 0 0.447029 0 0.845555 0 0 0.418911 0 0.902826 0 0 0.430805 0 0.885673 0 0 0.298643 0.410873 0 0.914411 0 +H H5 1 0.12534389 0.61315797 0.55700539 1 0 0.447079 0 0.845494 0 0 0.418972 0 0.902747 0 0 0.430866 0 0.885592 0 0 0.298631 0.410936 0 0.914328 0 +H H6 1 0.76440779 0.27626827 0.84302694 1 0 0.324448 0 0.932118 0 0 0.304732 0 0.990787 0 0 0.314405 0 0.98334 0 0 0.312853 0.298208 0 0.995553 0 +H H7 1 0.23559372 0.72373478 0.15697805 1 0 0.324425 0 0.932176 0 0 0.3047 0 0.990855 0 0 0.314374 0 0.983408 0 0 0.312818 0.298176 0 0.99562 0 +H H8 1 0.57422260 0.26411508 0.63485862 1 0 0.102909 0 0.929332 0 0 0.10951 0 0.994118 0 0 0.113453 0 0.988491 0 0 0.146381 0.105805 0 0.999856 0 +H H9 1 0.42578734 0.73588581 0.36513882 1 0 0.102769 0 0.929546 0 0 0.109537 0 0.994143 0 0 0.113488 0 0.988499 0 0 0.146358 0.105829 0 0.999884 0 +H H10 1 0.69656084 0.21949076 0.14980246 1 0 0.128357 0 0.948439 0 0 0.13737 0 1.008171 0 0 0.141681 0 1.005027 0 0 0.112752 0.134352 0 1.01065 0 +H H11 1 0.30343703 0.78051925 0.85019186 1 0 0.128426 0 0.948382 0 0 0.13749 0 1.008055 0 0 0.141802 0 1.004905 0 0 0.112752 0.134471 0 1.010534 0 +H H12 1 0.09738216 0.09388934 0.98610309 1 0 0.136444 0 0.958054 0 0 0.142997 0 1.021312 0 0 0.147592 0 1.016868 0 0 0.117102 0.139971 0 1.024266 0 +H H13 1 0.90262021 0.90610692 0.01389598 1 0 0.136421 0 0.958082 0 0 0.142982 0 1.021324 0 0 0.147571 0 1.016893 0 0 0.117092 0.139954 0 1.024277 0 +H H14 1 0.86008356 0.63310830 0.72988118 1 0 0.147892 0 0.964247 0 0 0.162668 0 1.029606 0 0 0.165252 0 1.029187 0 0 0.107286 0.160743 0 1.030459 0 +H H15 1 0.13991735 0.36688898 0.27012834 1 0 0.147821 0 0.964351 0 0 0.162616 0 1.02968 0 0 0.165202 0 1.029264 0 0 0.107271 0.160694 0 1.030535 0 +H H16 1 0.04724767 0.62014849 0.83969362 1 0 0.143771 0 0.929612 0 0 0.165289 0 0.984209 0 0 0.167794 0 0.982989 0 0 0.103967 0.163154 0 0.985936 0 +H H17 1 0.95275760 0.37984656 0.16031375 1 0 0.143762 0 0.92964 0 0 0.165243 0 0.984274 0 0 0.167746 0 0.983057 0 0 0.103946 0.163109 0 0.986 0 +H H18 1 0.84840853 0.52787572 0.89580108 1 0 0.135103 0 0.93653 0 0 0.154868 0 0.993143 0 0 0.157288 0 0.992648 0 0 0.09741 0.153827 0 0.992437 0 +H H19 1 0.15159809 0.47211935 0.10420518 1 0 0.13513 0 0.936515 0 0 0.154881 0 0.99312 0 0 0.157305 0 0.992624 0 0 0.097427 0.153842 0 0.992416 0 +C C20 1 0.52465880 0.24168341 0.74224002 1 0 0.29966 0 3.640502 0 0 0.234988 0 3.92949 0 0 0.252977 0 3.939784 0 0 0.175357 0.223115 0 3.926729 0 +C C21 1 0.47534990 0.75831639 0.25775231 1 0 0.299829 0 3.640794 0 0 0.23503 0 3.929774 0 0 0.25302 0 3.940071 0 0 0.175467 0.223161 0 3.927006 0 +C C22 1 0.52528188 0.21409034 0.97259657 1 0 0.166016 0 3.803707 0 0 0.155165 0 4.052383 0 0 0.160788 0 4.073592 0 0 0.100157 0.151795 0 4.036552 0 +C C23 1 0.47470995 0.78591386 0.02740356 1 0 0.165949 0 3.803705 0 0 0.15502 0 4.052484 0 0 0.160655 0 4.073702 0 0 0.100096 0.151649 0 4.036654 0 +C C24 1 0.56411368 0.19865617 0.11383894 1 0 -0.150076 0 3.704421 0 0 -0.180441 0 3.959878 0 0 -0.18293 0 3.976966 0 0 -0.082766 -0.178178 0 3.946717 0 +C C25 1 0.43588195 0.80136068 0.88615510 1 0 -0.150164 0 3.704206 0 0 -0.180532 0 3.959697 0 0 -0.183022 0 3.976785 0 0 -0.082698 -0.178268 0 3.946537 0 +C C26 1 0.42991410 0.14948689 0.21048364 1 0 -0.06554 0 3.695342 0 0 -0.055614 0 3.936568 0 0 -0.059329 0 3.956828 0 0 -0.007464 -0.052199 0 3.920933 0 +C C27 1 0.57008256 0.85052195 0.78951184 1 0 -0.065469 0 3.695102 0 0 -0.055585 0 3.936466 0 0 -0.059299 0 3.956729 0 0 -0.007506 -0.052171 0 3.920832 0 +C C28 1 0.25859746 0.11406488 0.16413008 1 0 -0.093325 0 3.718262 0 0 -0.07957 0 3.958467 0 0 -0.087923 0 3.981049 0 0 -0.016789 -0.073573 0 3.942729 0 +C C29 1 0.74140238 0.88594052 0.83586859 1 0 -0.093425 0 3.718161 0 0 -0.079644 0 3.958443 0 0 -0.088009 0 3.981045 0 0 -0.016766 -0.073646 0 3.942704 0 +C C30 1 0.22468534 0.12654145 0.02108475 1 0 -0.105698 0 3.654146 0 0 -0.141543 0 3.911048 0 0 -0.139564 0 3.926032 0 0 -0.071645 -0.14378 0 3.901127 0 +C C31 1 0.77531672 0.87345713 0.97891107 1 0 -0.105663 0 3.654167 0 0 -0.14151 0 3.911047 0 0 -0.139517 0 3.926042 0 0 -0.071633 -0.143748 0 3.901126 0 +C C32 1 0.35779488 0.17619339 0.92487789 1 0 0.15681 0 3.809676 0 0 0.159762 0 4.056462 0 0 0.16188 0 4.082077 0 0 0.093679 0.158172 0 4.041779 0 +C C33 1 0.64220479 0.82381319 0.07511654 1 0 0.156894 0 3.809537 0 0 0.159901 0 4.056283 0 0 0.161979 0 4.081951 0 0 0.093688 0.158311 0 4.041599 0 +C C34 1 0.47923048 0.14933094 0.36077280 1 0 0.740578 0 3.811589 0 0 0.690226 0 4.108458 0 0 0.72676 0 4.099019 0 0 0.24249 0.664841 0 4.118169 0 +C C35 1 0.52076527 0.85067446 0.63922396 1 0 0.740639 0 3.81158 0 0 0.690217 0 4.108597 0 0 0.726754 0 4.099154 0 0 0.242469 0.664832 0 4.118311 0 +C C36 1 0.10928238 0.05336645 0.25689810 1 0 0.666795 0 3.892787 0 0 0.618597 0 4.188029 0 0 0.652659 0 4.188672 0 0 0.207091 0.593881 0 4.196301 0 +C C37 1 0.89072273 0.94662978 0.74310503 1 0 0.666994 0 3.892749 0 0 0.618705 0 4.188116 0 0 0.652771 0 4.188756 0 0 0.207133 0.59399 0 4.19639 0 +C C38 1 0.01893794 0.41842148 0.73358797 1 0 0.756963 0 3.822061 0 0 0.716493 0 4.11318 0 0 0.749819 0 4.110325 0 0 0.208787 0.693089 0 4.118364 0 +C C39 1 0.98106066 0.58157243 0.26641557 1 0 0.756649 0 3.82246 0 0 0.71628 0 4.113419 0 0 0.749603 0 4.110568 0 0 0.208648 0.692875 0 4.118602 0 +C C40 1 0.93859355 0.55698887 0.80544909 1 0 -0.459437 0 3.655806 0 0 -0.535506 0 3.890045 0 0 -0.542406 0 3.891658 0 0 -0.243522 -0.529881 0 3.888034 0 +C C41 1 0.06140899 0.44300616 0.19455735 1 0 -0.459257 0 3.655866 0 0 -0.535304 0 3.890054 0 0 -0.542212 0 3.891668 0 0 -0.243458 -0.529687 0 3.888048 0 +N N42 1 0.36270228 0.19339149 0.77891776 1 0 -0.538708 0 3.181014 0 0 -0.494116 0 3.467956 0 0 -0.522529 0 3.486155 0 0 -0.420288 -0.482147 0 3.458591 0 +N N43 1 0.63730101 0.80660821 0.22108108 1 0 -0.538737 0 3.180964 0 0 -0.494172 0 3.467969 0 0 -0.522569 0 3.486177 0 0 -0.42034 -0.482203 0 3.458601 0 +N N44 1 0.62610962 0.25709594 0.85379746 1 0 -0.345859 0 3.351785 0 0 -0.281929 0 3.586825 0 0 -0.300686 0 3.597559 0 0 -0.374882 -0.268584 0 3.577292 0 +N N45 1 0.37388960 0.74291408 0.14619576 1 0 -0.345874 0 3.352073 0 0 -0.281918 0 3.58716 0 0 -0.300676 0 3.597896 0 0 -0.374887 -0.268571 0 3.577624 0 +O O46 1 0.63849077 0.09158880 0.39377074 1 0 -0.728668 0 2.058593 0 0 -0.674259 0 2.311667 0 0 -0.708962 0 2.298132 0 0 -0.36171 -0.657246 0 2.320429 0 +O O47 1 0.36150634 0.90841659 0.60622700 1 0 -0.728672 0 2.058628 0 0 -0.674263 0 2.311793 0 0 -0.708967 0 2.298254 0 0 -0.361738 -0.657251 0 2.320557 0 +O O48 1 0.95830040 0.03570672 0.20520090 1 0 -0.665883 0 2.014104 0 0 -0.619846 0 2.261478 0 0 -0.651041 0 2.252664 0 0 -0.357615 -0.603541 0 2.269476 0 +O O49 1 0.04170557 0.96428269 0.79479944 1 0 -0.665972 0 2.014098 0 0 -0.619878 0 2.261518 0 0 -0.651075 0 2.252702 0 0 -0.357617 -0.603574 0 2.269517 0 +O O50 1 0.36639852 0.21911914 0.44593917 1 0 -0.732363 0 2.020844 0 0 -0.680123 0 2.272742 0 0 -0.716253 0 2.256425 0 0 -0.41268 -0.661505 0 2.282518 0 +O O51 1 0.63359509 0.78088166 0.55405898 1 0 -0.732374 0 2.020759 0 0 -0.68012 0 2.272728 0 0 -0.716249 0 2.25641 0 0 -0.412662 -0.661501 0 2.282503 0 +O O52 1 0.13223516 0.01003500 0.38729939 1 0 -0.820962 0 2.15424 0 0 -0.760972 0 2.41848 0 0 -0.803721 0 2.409228 0 0 -0.434014 -0.742134 0 2.425373 0 +O O53 1 0.86776845 0.98996235 0.61270478 1 0 -0.82106 0 2.154372 0 0 -0.76105 0 2.418666 0 0 -0.803797 0 2.409411 0 0 -0.434054 -0.742212 0 2.425562 0 +O O54 1 0.97418346 0.28618316 0.77863403 1 0 -0.716736 0 2.061264 0 0 -0.659605 0 2.296044 0 0 -0.694209 0 2.288068 0 0 -0.378053 -0.639749 0 2.300559 0 +O O55 1 0.02581349 0.71381302 0.22137050 1 0 -0.71662 0 2.061358 0 0 -0.65956 0 2.296119 0 0 -0.694162 0 2.288146 0 0 -0.377999 -0.639706 0 2.300638 0 +O O56 1 0.12871488 0.43014233 0.62676571 1 0 -0.676406 0 1.953226 0 0 -0.618703 0 2.168541 0 0 -0.651118 0 2.159374 0 0 -0.33681 -0.599637 0 2.173484 0 +O O57 1 0.87128492 0.56985276 0.37323458 1 0 -0.676301 0 1.953434 0 0 -0.618607 0 2.168676 0 0 -0.65102 0 2.159513 0 0 -0.336752 -0.59954 0 2.17362 0 +O O58 1 0.89093833 0.27788330 0.48153451 1 0 -0.927631 0 1.880253 0 0 -0.878395 0 2.071774 0 0 -0.90759 0 2.035455 0 0 -0.640517 -0.864491 0 2.093593 0 +O O59 1 0.10905782 0.72210835 0.51846508 1 0 -0.927555 0 1.880412 0 0 -0.878347 0 2.071952 0 0 -0.907541 0 2.035635 0 0 -0.640434 -0.864443 0 2.093768 0 diff --git a/qmof_database/relaxed_structures/qmof-a36b4c6.cif b/qmof_database/relaxed_structures/qmof-a36b4c6.cif new file mode 100644 index 0000000000000000000000000000000000000000..726f23d669ad724983847471cb4bc95b1e15d075 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-a36b4c6.cif @@ -0,0 +1,391 @@ +# generated using pymatgen +data_Zn3H68C76(N7O9)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 11.39501944 +_cell_length_b 18.80433891 +_cell_length_c 23.92218530 +_cell_angle_alpha 90.00016295 +_cell_angle_beta 89.99999486 +_cell_angle_gamma 90.00010471 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn3H68C76(N7O9)2 +_chemical_formula_sum 'Zn6 H136 C152 N28 O36' +_cell_volume 5125.94556990 +_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 0.46410961 0.50000066 0.49999960 1 1.362027 0 0.699847 0.887531 0 2.263408 0 +Zn Zn1 1 0.53589352 0.99999982 0.00000110 1 1.36199 0 0.699808 0.887467 0 2.263461 0 +Zn Zn2 1 0.46970710 0.69961361 0.48188149 1 1.290891 0 0.681982 0.709645 0 2.396248 0 +Zn Zn3 1 0.46970299 0.30038879 0.51812021 1 1.290763 0 0.681952 0.709638 0 2.396264 0 +Zn Zn4 1 0.53029333 0.80038863 0.98187815 1 1.290709 0 0.681973 0.70968 0 2.39622 0 +Zn Zn5 1 0.53029601 0.19961330 0.01812188 1 1.290681 0 0.681953 0.709665 0 2.396218 0 +H H6 1 0.42141117 0.51835997 0.35800423 1 0.111836 0 0.113422 0.077167 0 1.018581 0 +H H7 1 0.42141285 0.48164184 0.64199748 1 0.111838 0 0.113423 0.077141 0 1.018646 0 +H H8 1 0.57858927 0.98164234 0.85800254 1 0.111789 0 0.113425 0.0771 0 1.018619 0 +H H9 1 0.57858350 0.01835804 0.14199623 1 0.111828 0 0.113393 0.077142 0 1.018654 0 +H H10 1 0.64754605 0.59418455 0.32028869 1 0.100269 0 0.090457 0.1378 0 1.045757 0 +H H11 1 0.64754925 0.40581645 0.67970924 1 0.100213 0 0.090444 0.137792 0 1.045769 0 +H H12 1 0.35245264 0.90581816 0.82028977 1 0.100227 0 0.090458 0.137749 0 1.045845 0 +H H13 1 0.35244972 0.09418410 0.17970901 1 0.1002 0 0.090452 0.137785 0 1.04581 0 +H H14 1 0.59799182 0.50982629 0.29575614 1 0.035215 0 0.091642 0.130356 0 0.995494 0 +H H15 1 0.59799790 0.49017465 0.70424347 1 0.035197 0 0.091637 0.13034 0 0.995538 0 +H H16 1 0.40200600 0.99017633 0.79575657 1 0.035169 0 0.091637 0.130347 0 0.995502 0 +H H17 1 0.40199843 0.00982545 0.20424096 1 0.035215 0 0.091637 0.130349 0 0.995543 0 +H H18 1 0.63786364 0.51989486 0.36678645 1 0.047719 0 0.090473 0.13063 0 1.037503 0 +H H19 1 0.63786443 0.48010719 0.63321274 1 0.047737 0 0.09044 0.130604 0 1.037539 0 +H H20 1 0.36213768 0.98010855 0.86678728 1 0.047585 0 0.090455 0.130585 0 1.037513 0 +H H21 1 0.36213367 0.01989426 0.13321109 1 0.047641 0 0.090443 0.130579 0 1.037563 0 +H H22 1 0.07910913 0.60600213 0.25163111 1 0.094849 0 0.106938 0.108919 0 1.007453 0 +H H23 1 0.07911316 0.39399983 0.74836978 1 0.094763 0 0.10694 0.108889 0 1.007389 0 +H H24 1 0.92089045 0.89399980 0.75163047 1 0.094879 0 0.10696 0.10893 0 1.007408 0 +H H25 1 0.92088580 0.10600150 0.24836829 1 0.094771 0 0.106957 0.108855 0 1.00743 0 +H H26 1 0.12720938 0.78703996 0.14253802 1 0.087638 0 0.10488 0.103876 0 1.029649 0 +H H27 1 0.12721284 0.21296152 0.85746329 1 0.087693 0 0.104869 0.103856 0 1.029661 0 +H H28 1 0.87278847 0.71296104 0.64253739 1 0.087651 0 0.104874 0.103851 0 1.029649 0 +H H29 1 0.87278434 0.28704127 0.35746095 1 0.087677 0 0.104873 0.10384 0 1.029708 0 +H H30 1 0.40409076 0.72116137 0.25280629 1 0.133342 0 0.112241 0.113588 0 1.050108 0 +H H31 1 0.40409357 0.27883882 0.74719542 1 0.133284 0 0.112256 0.113643 0 1.050087 0 +H H32 1 0.59590970 0.77883897 0.75280624 1 0.133343 0 0.112263 0.1136 0 1.050155 0 +H H33 1 0.59590539 0.22116144 0.24719211 1 0.133334 0 0.112235 0.113607 0 1.05022 0 +H H34 1 0.76590734 0.53654560 0.21453324 1 0.04195 0 0.091329 0.12881 0 0.993534 0 +H H35 1 0.76590542 0.46345446 0.78546804 1 0.041964 0 0.091341 0.128828 0 0.993472 0 +H H36 1 0.23409664 0.96345460 0.71453529 1 0.041967 0 0.091327 0.128815 0 0.993446 0 +H H37 1 0.23409090 0.03654275 0.28546685 1 0.041736 0 0.09131 0.128779 0 0.993508 0 +H H38 1 0.79238384 0.54769982 0.14166449 1 0.03463 0 0.087648 0.122517 0 0.999233 0 +H H39 1 0.79238012 0.45229389 0.85833762 1 0.0346 0 0.087634 0.122502 0 0.999186 0 +H H40 1 0.20762103 0.95229745 0.64166610 1 0.034532 0 0.087684 0.122575 0 0.999228 0 +H H41 1 0.20761619 0.04769986 0.35833604 1 0.034732 0 0.08766 0.122513 0 0.999308 0 +H H42 1 0.64733627 0.55927000 0.16972465 1 0.035925 0 0.083872 0.113115 0 1.031394 0 +H H43 1 0.64733516 0.44072409 0.83027454 1 0.035919 0 0.083886 0.113083 0 1.031518 0 +H H44 1 0.35266684 0.94072579 0.66972748 1 0.035893 0 0.083865 0.113087 0 1.031454 0 +H H45 1 0.35265940 0.05927222 0.33027465 1 0.03558 0 0.083896 0.113131 0 1.031442 0 +H H46 1 0.74856138 0.67674024 0.14844788 1 0.071135 0 0.106699 0.064823 0 0.991251 0 +H H47 1 0.74855815 0.32325395 0.85154796 1 0.070944 0 0.106701 0.064754 0 0.991205 0 +H H48 1 0.25143998 0.82325706 0.64845128 1 0.071207 0 0.106694 0.064766 0 0.991193 0 +H H49 1 0.25143114 0.17674031 0.35155127 1 0.071184 0 0.106651 0.064807 0 0.991186 0 +H H50 1 0.70419920 0.80203844 0.15642304 1 0.037934 0 0.091949 0.126018 0 1.016531 0 +H H51 1 0.70419824 0.19796155 0.84357824 1 0.037848 0 0.091937 0.125973 0 1.016556 0 +H H52 1 0.29579952 0.69796261 0.65642491 1 0.038058 0 0.091955 0.126044 0 1.016474 0 +H H53 1 0.29579720 0.30203906 0.34357764 1 0.037993 0 0.091937 0.125983 0 1.016549 0 +H H54 1 0.67732787 0.84640596 0.22061706 1 0.045039 0 0.099997 0.144595 0 0.977199 0 +H H55 1 0.67732679 0.15359347 0.77938505 1 0.04509 0 0.100011 0.144584 0 0.977231 0 +H H56 1 0.32266996 0.65359586 0.72061841 1 0.044959 0 0.09998 0.144565 0 0.977227 0 +H H57 1 0.32266778 0.34640531 0.27938288 1 0.045039 0 0.099976 0.144565 0 0.977214 0 +H H58 1 0.72706284 0.89584448 0.16164299 1 0.051186 0 0.096207 0.137246 0 0.991304 0 +H H59 1 0.72706335 0.10415555 0.83835829 1 0.051184 0 0.096227 0.137249 0 0.991251 0 +H H60 1 0.27293501 0.60415713 0.66164465 1 0.051199 0 0.096221 0.137224 0 0.991321 0 +H H61 1 0.27293384 0.39584505 0.33835665 1 0.051139 0 0.096221 0.137228 0 0.99126 0 +H H62 1 0.51486665 0.91687038 0.17438014 1 0.071636 0 0.115749 0.077425 0 0.984125 0 +H H63 1 0.51486535 0.08312941 0.82562114 1 0.071568 0 0.115793 0.077478 0 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0.82120569 1 -1.262945 0 -0.41978 -0.382485 0 3.536893 0 +N N304 1 0.53332346 0.68935892 0.67879785 1 -1.262945 0 -0.4198 -0.38261 0 3.536825 0 +N N305 1 0.53331941 0.31064036 0.32120468 1 -1.263002 0 -0.419781 -0.382433 0 3.536968 0 +N N306 1 0.65894681 0.70774108 0.47509198 1 -1.246673 0 -0.32044 -0.235226 0 3.525492 0 +N N307 1 0.65894267 0.29225940 0.52490929 1 -1.246722 0 -0.320427 -0.235146 0 3.525481 0 +N N308 1 0.34105450 0.79225954 0.97508654 1 -1.246468 0 -0.3204 -0.235225 0 3.525495 0 +N N309 1 0.34105633 0.20774059 0.02491183 1 -1.246467 0 -0.320418 -0.235213 0 3.525477 0 +N N310 1 0.27905714 0.69836325 0.47827271 1 -1.247304 0 -0.320128 -0.229126 0 3.52293 0 +N N311 1 0.27905303 0.30163574 0.52172649 1 -1.247068 0 -0.320133 -0.229053 0 3.522958 0 +N N312 1 0.72094329 0.80163685 0.97827354 1 -1.247162 0 -0.320104 -0.229062 0 3.522947 0 +N N313 1 0.72094509 0.19836317 0.02172481 1 -1.247091 0 -0.320055 -0.229067 0 3.52294 0 +N N314 1 0.46201355 0.81268645 0.48731423 1 -1.251966 0 -0.316744 -0.219317 0 3.550141 0 +N N315 1 0.46200910 0.18731647 0.51268664 1 -1.251922 0 -0.316762 -0.219422 0 3.550074 0 +N N316 1 0.53798862 0.68731474 0.98730980 1 -1.252528 0 -0.316794 -0.219367 0 3.550342 0 +N N317 1 0.53799165 0.31268667 0.01269148 1 -1.252453 0 -0.316836 -0.219575 0 3.550463 0 +N N318 1 0.27650660 0.49999950 0.50000128 1 -1.236679 0 -0.318712 -0.238544 0 3.52052 0 +N N319 1 0.72349829 0.99999833 0.00000026 1 -1.236629 0 -0.318664 -0.2386 0 3.520414 0 +N N320 1 0.65236818 0.49999917 0.49999959 1 -1.256854 0 -0.315585 -0.229472 0 3.50102 0 +N N321 1 0.34763847 0.99999919 0.00000069 1 -1.256754 0 -0.315591 -0.229436 0 3.500827 0 +O O322 1 0.47329008 0.59194531 0.44563301 1 -1.182445 0 -0.316849 -0.566668 0 2.431498 0 +O O323 1 0.47328629 0.40805709 0.55436744 1 -1.182335 0 -0.316757 -0.566577 0 2.431432 0 +O O324 1 0.52671298 0.90805733 0.94563200 1 -1.18233 0 -0.31682 -0.566618 0 2.431487 0 +O O325 1 0.52671358 0.09194353 0.05436761 1 -1.182251 0 -0.316854 -0.566686 0 2.431471 0 +O O326 1 0.46315159 0.68345227 0.38773498 1 -1.145183 0 -0.311049 -0.527423 0 2.199218 0 +O O327 1 0.46314751 0.31654852 0.61226673 1 -1.145214 0 -0.311059 -0.52746 0 2.199046 0 +O O328 1 0.53685149 0.81655016 0.88773292 1 -1.145073 0 -0.311003 -0.527374 0 2.199072 0 +O O329 1 0.53685236 0.18345125 0.11226711 1 -1.145137 0 -0.311037 -0.527461 0 2.198993 0 +O O330 1 0.22797325 0.57790193 0.33286739 1 -1.159387 0 -0.320299 -0.523773 0 2.109743 0 +O O331 1 0.22797562 0.42209913 0.66713475 1 -1.1593 0 -0.320338 -0.523847 0 2.109697 0 +O O332 1 0.77202545 0.92209977 0.83286597 1 -1.159371 0 -0.320369 -0.523899 0 2.109607 0 +O O333 1 0.77202248 0.07790190 0.16713237 1 -1.159322 0 -0.32029 -0.523784 0 2.109634 0 +O O334 1 0.73106690 0.68956039 0.28071006 1 -1.196452 0 -0.358082 -0.588509 0 2.092727 0 +O O335 1 0.73107068 0.31044283 0.71928537 1 -1.1962 0 -0.357956 -0.588288 0 2.092915 0 +O O336 1 0.26893356 0.81044112 0.78071385 1 -1.196493 0 -0.358001 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2.39402 0 +O O348 1 0.47564826 0.68556913 0.56601760 1 -1.182167 0 -0.320639 -0.547814 0 2.394046 0 +O O349 1 0.47564947 0.31443699 0.43398494 1 -1.182111 0 -0.320697 -0.54798 0 2.393952 0 +O O350 1 0.54745724 0.93394127 0.07308883 1 -1.18742 0 -0.308203 -0.557135 0 2.376598 0 +O O351 1 0.54746113 0.06605961 0.92691371 1 -1.187511 0 -0.308157 -0.557187 0 2.376624 0 +O O352 1 0.45254501 0.56606001 0.57308831 1 -1.187447 0 -0.308123 -0.557075 0 2.376544 0 +O O353 1 0.45254482 0.43394343 0.42691047 1 -1.187486 0 -0.308203 -0.55722 0 2.376676 0 +O O354 1 0.30577260 0.86892968 0.14533133 1 -1.161349 0 -0.310104 -0.512801 0 2.136646 0 +O O355 1 0.30576880 0.13106934 0.85466871 1 -1.161322 0 -0.310152 -0.512898 0 2.136603 0 +O O356 1 0.69422788 0.63107080 0.64533094 1 -1.161324 0 -0.310139 -0.512865 0 2.136632 0 +O O357 1 0.69422751 0.36893078 0.35466699 1 -1.161248 0 -0.310101 -0.512833 0 2.136472 0 diff --git a/qmof_database/relaxed_structures/qmof-a37670b.cif b/qmof_database/relaxed_structures/qmof-a37670b.cif new file mode 100644 index 0000000000000000000000000000000000000000..7740d00248f6432086ae7ab1e518d37079484b8d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-a37670b.cif @@ -0,0 +1,217 @@ +# generated using pymatgen +data_CuH9C10IN2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 13.06447326 +_cell_length_b 17.19894110 +_cell_length_c 17.19889647 +_cell_angle_alpha 81.72084551 +_cell_angle_beta 67.67689158 +_cell_angle_gamma 67.67701548 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH9C10IN2 +_chemical_formula_sum 'Cu8 H72 C80 I8 N16' +_cell_volume 3306.97698774 +_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 +Cu Cu0 1 0.36478874 0.24995512 0.77055704 1 0.563406 0 0.400448 0.260096 0 2.621682 0 +Cu Cu1 1 0.88528397 0.25005716 0.72943987 1 0.562012 0 0.4003 0.260452 0 2.621944 0 +Cu Cu2 1 0.63521152 0.22944394 0.75004480 1 0.563395 0 0.400442 0.26009 0 2.621708 0 +Cu Cu3 1 0.11471728 0.27055967 0.74994204 1 0.561993 0 0.400294 0.260442 0 2.621875 0 +Cu Cu4 1 0.63520420 0.75004549 0.22945031 1 0.563255 0 0.400415 0.26004 0 2.621597 0 +Cu Cu5 1 0.11471806 0.74994157 0.27055442 1 0.561955 0 0.400247 0.260427 0 2.621795 0 +Cu Cu6 1 0.36479656 0.77054976 0.24995504 1 0.563264 0 0.400409 0.260032 0 2.621554 0 +Cu Cu7 1 0.88528280 0.72944534 0.25005848 1 0.561961 0 0.400276 0.260423 0 2.621836 0 +H H8 1 0.20161142 0.18957431 0.95284635 1 0.074614 0 0.099046 0.11089 0 0.95828 0 +H H9 1 0.24964169 0.15411301 0.84951955 1 0.106741 0 0.079498 0.092203 0 1.084702 0 +H H10 1 0.27865972 0.00759994 0.89766427 1 0.045135 0 0.092534 0.092606 0 0.96919 0 +H H11 1 0.13386678 0.07319585 0.95576117 1 0.063702 0 0.088166 0.102045 0 0.993466 0 +H H12 1 0.84377414 0.31061170 0.54735824 1 0.004336 0 0.098694 0.11051 0 0.958087 0 +H H13 1 0.75301795 0.34607344 0.65067893 1 0.118475 0 0.079535 0.092926 0 1.083883 0 +H H14 1 0.68356805 0.49258126 0.60248112 1 0.004508 0 0.092525 0.092816 0 0.96895 0 +H H15 1 0.66270689 0.42690094 0.54433003 1 0.054602 0 0.087876 0.101182 0 0.995302 0 +H H16 1 0.65430848 0.04740649 0.68957438 1 0.042213 0 0.098868 0.11098 0 0.958595 0 +H H17 1 0.59911151 0.15068381 0.65402645 1 0.094597 0 0.07905 0.09257 0 1.083613 0 +H H18 1 0.67609124 0.10235955 0.50759340 1 0.037701 0 0.092469 0.092559 0 0.969809 0 +H H19 1 0.58953187 0.04426284 0.57329754 1 0.055691 0 0.087826 0.101643 0 0.993592 0 +H H20 1 0.89121784 0.45263545 0.81051740 1 0.046753 0 0.098794 0.110863 0 0.958449 0 +H H21 1 0.90372294 0.34934033 0.84598908 1 0.106884 0 0.079465 0.093146 0 1.083377 0 +H H22 1 0.78602866 0.39764805 0.99248441 1 0.034767 0 0.092189 0.092132 0 0.968603 0 +H H23 1 0.70702846 0.45571316 0.92680199 1 0.066042 0 0.087814 0.100898 0 0.993807 0 +H H24 1 0.15622751 0.45264061 0.68938862 1 0.004353 0 0.098712 0.110496 0 0.958045 0 +H H25 1 0.24698173 0.34932050 0.65392507 1 0.118435 0 0.079528 0.092921 0 1.083873 0 +H H26 1 0.31643227 0.39751932 0.50741833 1 0.004496 0 0.092524 0.092815 0 0.968902 0 +H H27 1 0.33729343 0.45567037 0.57309878 1 0.0546 0 0.087871 0.101163 0 0.995313 0 +H H28 1 0.79839301 0.04715345 0.81042523 1 0.074638 0 0.099029 0.110851 0 0.958314 0 +H H29 1 0.75036158 0.15047815 0.84588725 1 0.106697 0 0.0795 0.092208 0 1.084645 0 +H H30 1 0.72134250 0.10233422 0.99240053 1 0.045144 0 0.092533 0.092601 0 0.969224 0 +H H31 1 0.86613487 0.04423616 0.92680449 1 0.06365 0 0.088168 0.10204 0 0.993419 0 +H H32 1 0.10878443 0.18948231 0.54736393 1 0.046741 0 0.098789 0.110858 0 0.958466 0 +H H33 1 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3.870872 0 +C C159 1 0.22127119 0.47399404 0.02599187 1 0.015975 0 -0.083037 -0.018169 0 3.928211 0 +I I160 1 0.49999998 0.33154777 0.66845177 1 -0.49092 0 -0.245632 -0.417348 0 1.768184 0 +I I161 1 0.99999962 0.16846194 0.83153882 1 -0.490054 0 -0.245744 -0.417567 0 1.768042 0 +I I162 1 0.66846519 0.33152352 0.83157411 1 -0.491777 0 -0.245298 -0.417024 0 1.769293 0 +I I163 1 0.33153512 0.16842661 0.66847663 1 -0.491779 0 -0.245315 -0.417049 0 1.769319 0 +I I164 1 0.50000070 0.66844907 0.33155387 1 -0.490705 0 -0.245619 -0.417294 0 1.768106 0 +I I165 1 0.99999886 0.83154283 0.16845867 1 -0.489983 0 -0.245704 -0.417528 0 1.768067 0 +I I166 1 0.33153713 0.66847583 0.16842288 1 -0.491789 0 -0.245283 -0.417003 0 1.769276 0 +I I167 1 0.66846208 0.83157715 0.33152490 1 -0.49179 0 -0.245311 -0.417041 0 1.76929 0 +N N168 1 0.44308667 0.16538722 0.84354575 1 -0.75812 0 -0.252777 -0.145794 0 3.533638 0 +N N169 1 0.95195490 0.33464998 0.65650985 1 -0.751809 0 -0.252814 -0.146519 0 3.535041 0 +N N170 1 0.78658007 0.15654722 0.66541791 1 -0.749175 0 -0.253146 -0.146981 0 3.532841 0 +N N171 1 0.10849304 0.34346055 0.83460105 1 -0.73903 0 -0.252662 -0.145368 0 3.534553 0 +N N172 1 0.04804553 0.34349154 0.66534980 1 -0.73867 0 -0.252763 -0.146384 0 3.535043 0 +N N173 1 0.55691596 0.15645385 0.83461149 1 -0.73444 0 -0.25275 -0.145764 0 3.533461 0 +N N174 1 0.89150653 0.16540015 0.65653651 1 -0.738801 0 -0.252634 -0.145315 0 3.534559 0 +N N175 1 0.21341939 0.33458031 0.84345354 1 -0.749276 0 -0.253094 -0.146842 0 3.532737 0 +N N176 1 0.55691421 0.83461151 0.15645463 1 -0.757948 0 -0.252736 -0.14573 0 3.533739 0 +N N177 1 0.04804539 0.66534874 0.34349028 1 -0.751745 0 -0.25279 -0.146569 0 3.53492 0 +N N178 1 0.21342260 0.84345025 0.33458130 1 -0.749044 0 -0.253127 -0.146905 0 3.532594 0 +N N179 1 0.89150479 0.65654194 0.16539966 1 -0.738522 0 -0.252662 -0.145373 0 3.534585 0 +N N180 1 0.95195235 0.65650970 0.33465313 1 -0.738623 0 -0.25273 -0.146344 0 3.535062 0 +N N181 1 0.44308317 0.84354488 0.16538980 1 -0.734592 0 -0.252745 -0.145765 0 3.533568 0 +N N182 1 0.10849727 0.83459857 0.34346096 1 -0.738771 0 -0.252613 -0.145321 0 3.534541 0 +N N183 1 0.78657848 0.66542093 0.15654857 1 -0.74963 0 -0.253117 -0.146853 0 3.532526 0 diff --git a/qmof_database/relaxed_structures/qmof-a77a87b.cif b/qmof_database/relaxed_structures/qmof-a77a87b.cif new file mode 100644 index 0000000000000000000000000000000000000000..0a019d8fe86d4f5403ec23ade3554fb071eeb097 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-a77a87b.cif @@ -0,0 +1,173 @@ +# generated using pymatgen +data_AlH27C24(N2O)6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.74442956 +_cell_length_b 28.92742194 +_cell_length_c 28.92757620 +_cell_angle_alpha 119.99986961 +_cell_angle_beta 90.00025548 +_cell_angle_gamma 89.99944237 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlH27C24(N2O)6 +_chemical_formula_sum 'Al2 H54 C48 N24 O12' +_cell_volume 2713.55509791 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Al Al0 1 0.99320390 0.50000098 0.49999986 1 2.493798 0 0.411559 1.562539 0 2.575215 0 +Al Al1 1 0.99322885 0.16666702 0.83333303 1 2.49423 0 0.411577 1.562809 0 2.575137 0 +H H2 1 0.49676208 0.38117007 0.72284706 1 0.067816 0 0.09525 0.077232 0 1.106405 0 +H H3 1 0.49622963 0.28547076 0.61046597 1 0.069317 0 0.095244 0.077413 0 1.106613 0 +H H4 1 0.49679753 0.84167735 0.61882641 1 0.063925 0 0.095271 0.077209 0 1.106266 0 +H H5 1 0.49619335 0.82499657 0.71452883 1 0.063745 0 0.095215 0.077331 0 1.10651 0 +H H6 1 0.49673579 0.27715753 0.15832234 1 0.049252 0 0.095197 0.077121 0 1.106493 0 +H H7 1 0.49622997 0.38953955 0.17500532 1 0.048444 0 0.095201 0.077372 0 1.106575 0 +H H8 1 0.63729315 0.30302265 0.86792591 1 0.424224 0 0.285429 0.283895 0 0.997433 0 +H H9 1 0.33231062 0.34686899 0.87247399 1 0.398808 0 0.283389 0.272075 0 0.978713 0 +H H10 1 0.34680893 0.40563402 0.79747254 1 0.416065 0 0.289903 0.281339 0 0.972264 0 +H H11 1 0.57355741 0.39699393 0.84236413 1 0.413137 0 0.285232 0.272322 0 0.995562 0 +H H12 1 0.35868503 0.14514574 0.70203564 1 0.433568 0 0.285597 0.284141 0 0.998359 0 +H H13 1 0.67013373 0.14457194 0.66081815 1 0.413854 0 0.283851 0.272905 0 0.976886 0 +H H14 1 0.66986834 0.22672339 0.61168506 1 0.423641 0 0.292386 0.28242 0 0.970518 0 +H H15 1 0.43498249 0.17976272 0.61589122 1 0.443581 0 0.285219 0.269112 0 0.999481 0 +H H16 1 0.66989448 0.43993551 0.72163870 1 0.425394 0 0.292424 0.282378 0 0.970609 0 +H H17 1 0.43486096 0.48688346 0.71742829 1 0.444291 0 0.285107 0.268934 0 0.999421 0 +H H18 1 0.35865989 0.52150884 0.63129217 1 0.43385 0 0.285637 0.284095 0 0.99833 0 +H H19 1 0.67015788 0.52207609 0.67250472 1 0.413267 0 0.283839 0.272912 0 0.976883 0 +H H20 1 0.34680206 0.26100698 0.53582531 1 0.415979 0 0.28992 0.281355 0 0.972369 0 +H H21 1 0.57356191 0.26966165 0.49094580 1 0.41277 0 0.285185 0.272148 0 0.995831 0 +H H22 1 0.63730087 0.36364060 0.46539976 1 0.423985 0 0.285384 0.283815 0 0.997546 0 +H H23 1 0.33234536 0.31979011 0.46084313 1 0.398135 0 0.283362 0.272 0 0.978947 0 +H H24 1 0.63728298 0.06490452 0.69697698 1 0.452633 0 0.285415 0.283857 0 0.997523 0 +H H25 1 0.33230801 0.02560547 0.65313132 1 0.393708 0 0.283427 0.272124 0 0.97858 0 +H H26 1 0.34680190 0.89184073 0.59436705 1 0.414322 0 0.289874 0.281304 0 0.972477 0 +H H27 1 0.57355563 0.94537196 0.60300638 1 0.415962 0 0.2852 0.272326 0 0.995482 0 +H H28 1 0.35868783 0.05688963 0.85485382 1 0.445833 0 0.285599 0.284124 0 0.998516 0 +H H29 1 0.67013859 0.01624604 0.85542929 1 0.409871 0 0.283863 0.272921 0 0.976819 0 +H H30 1 0.66985809 0.88496081 0.77327550 1 0.425993 0 0.292412 0.282442 0 0.970514 0 +H H31 1 0.43498276 0.93612893 0.82023683 1 0.410291 0 0.285192 0.269042 0 0.999539 0 +H H32 1 0.66988788 0.78170344 0.56006151 1 0.425847 0 0.292443 0.282356 0 0.970703 0 +H H33 1 0.43485452 0.73054523 0.51311617 1 0.409886 0 0.285128 0.268908 0 0.99943 0 +H H34 1 0.35866510 0.60978462 0.47849166 1 0.446046 0 0.285656 0.284099 0 0.998546 0 +H H35 1 0.67015301 0.65042965 0.47792123 1 0.411455 0 0.283801 0.272874 0 0.976897 0 +H H36 1 0.34679759 0.77481888 0.73899164 1 0.414179 0 0.289918 0.281331 0 0.972481 0 +H H37 1 0.57357355 0.72128365 0.73033664 1 0.41506 0 0.285185 0.272228 0 0.995711 0 +H H38 1 0.63730036 0.60176007 0.63635842 1 0.452481 0 0.285418 0.283858 0 0.997598 0 +H H39 1 0.33234263 0.64105420 0.68020873 1 0.393762 0 0.283384 0.272025 0 0.978897 0 +H H40 1 0.63728156 0.13207584 0.93509704 1 0.419187 0 0.285427 0.283906 0 0.997427 0 +H H41 1 0.33230395 0.12753101 0.97439487 1 0.392062 0 0.283418 0.272146 0 0.978633 0 +H H42 1 0.34679494 0.20253083 0.10815935 1 0.417458 0 0.289911 0.28133 0 0.972401 0 +H H43 1 0.57355923 0.15764062 0.05462980 1 0.420551 0 0.285219 0.272332 0 0.995669 0 +H H44 1 0.35869930 0.29796748 0.94310775 1 0.411083 0 0.285598 0.284107 0 0.998455 0 +H H45 1 0.67014510 0.33918631 0.98375183 1 0.410986 0 0.283861 0.272854 0 0.976823 0 +H H46 1 0.66986569 0.38831925 0.11503848 1 0.426489 0 0.292417 0.282461 0 0.970485 0 +H H47 1 0.43498549 0.38411232 0.06387025 1 0.426368 0 0.285214 0.269173 0 0.999264 0 +H H48 1 0.66988720 0.27835911 0.21829384 1 0.425921 0 0.292444 0.282342 0 0.970716 0 +H H49 1 0.43486138 0.28257186 0.26945242 1 0.427152 0 0.284971 0.268738 0 0.999372 0 +H H50 1 0.35866164 0.36870819 0.39021280 1 0.410828 0 0.285712 0.284244 0 0.998335 0 +H H51 1 0.67014918 0.32749187 0.34956924 1 0.411588 0 0.283799 0.272861 0 0.976985 0 +H H52 1 0.34680078 0.46417646 0.22518112 1 0.417723 0 0.289933 0.281364 0 0.972464 0 +H H53 1 0.57357420 0.50905482 0.27871668 1 0.420103 0 0.285191 0.272171 0 0.995901 0 +H H54 1 0.63729644 0.53459848 0.39823969 1 0.419731 0 0.285437 0.283824 0 0.997596 0 +H H55 1 0.33234135 0.53915581 0.35894637 1 0.392984 0 0.283398 0.272003 0 0.978902 0 +C C56 1 0.49391832 0.46154325 0.41571362 1 1.511256 0 0.266946 0.656625 0 4.047255 0 +C C57 1 0.49392312 0.45416970 0.53845398 1 1.507036 0 0.267006 0.656724 0 4.047052 0 +C C58 1 0.49391861 0.58428510 0.54582890 1 1.442945 0 0.267042 0.656726 0 4.047139 0 +C C59 1 0.49390892 0.21248378 0.79486852 1 1.506404 0 0.266818 0.656322 0 4.047448 0 +C C60 1 0.49391878 0.08238510 0.78751630 1 1.442577 0 0.266925 0.656576 0 4.047175 0 +C C61 1 0.49390839 0.20513374 0.91761442 1 1.511605 0 0.266864 0.656316 0 4.047265 0 +C C62 1 0.49693856 0.24392885 0.76774006 1 -0.016371 0 -0.032081 -0.234233 0 4.002263 0 +C C63 1 0.46442901 0.21788685 0.71165779 1 0.426987 0 0.069647 0.15395 0 4.032685 0 +C C64 1 0.47826410 0.24775196 0.68544139 1 0.426467 0 0.086316 0.159229 0 4.006003 0 +C C65 1 0.49918161 0.30441125 0.71504116 1 0.092428 0 -0.01581 -0.052001 0 3.97188 0 +C C66 1 0.52304101 0.32981577 0.77180241 1 0.255793 0 0.083329 0.152373 0 4.014701 0 +C C67 1 0.53388258 0.30001996 0.79791767 1 0.404482 0 0.068759 0.155663 0 4.035666 0 +C C68 1 0.49702215 0.33937163 0.69265664 1 -0.080993 0 -0.097048 -0.098528 0 3.967005 0 +C C69 1 0.49685354 0.32727190 0.64065231 1 0.019443 0 -0.097212 -0.099179 0 3.967656 0 +C C70 1 0.52304289 0.33683120 0.56150722 1 0.256746 0 0.083476 0.152461 0 4.01452 0 +C C71 1 0.49915938 0.36223331 0.61826883 1 0.091668 0 -0.015803 -0.05206 0 3.971525 0 +C C72 1 0.47829216 0.41889290 0.64787524 1 0.426199 0 0.086519 0.159322 0 4.005529 0 +C C73 1 0.46443011 0.44876182 0.62166265 1 0.426082 0 0.069667 0.15423 0 4.03251 0 +C C74 1 0.49693713 0.42272206 0.56557947 1 -0.01608 0 -0.032173 -0.234669 0 4.002389 0 +C C75 1 0.53390557 0.36663103 0.53539759 1 0.404533 0 0.068999 0.156104 0 4.035504 0 +C C76 1 0.49695689 0.02381272 0.75607333 1 -0.021304 0 -0.032135 -0.234467 0 4.002223 0 +C C77 1 0.46443989 0.99377167 0.78211369 1 0.404731 0 0.069707 0.154121 0 4.032709 0 +C C78 1 0.47824326 0.93769024 0.75224717 1 0.294913 0 0.086203 0.159033 0 4.00606 0 +C C79 1 0.49917312 0.91063129 0.69558747 1 0.121641 0 -0.015816 -0.05188 0 3.971802 0 +C C80 1 0.52302037 0.94198961 0.67018570 1 0.242539 0 0.083401 0.152264 0 4.014741 0 +C C81 1 0.53387764 0.99789890 0.69998029 1 0.561562 0 0.068794 0.155873 0 4.035448 0 +C C82 1 0.49700607 0.85328347 0.66063010 1 -0.080138 0 -0.097094 -0.098609 0 3.967711 0 +C C83 1 0.49683141 0.81338414 0.67272522 1 0.017222 0 -0.097101 -0.099029 0 3.968149 0 +C C84 1 0.52303333 0.72467625 0.66316789 1 0.241795 0 0.083498 0.15242 0 4.014622 0 +C C85 1 0.49916170 0.75603708 0.63776502 1 0.121451 0 -0.015807 -0.051989 0 3.971214 0 +C C86 1 0.47828813 0.72898288 0.58110405 1 0.270751 0 0.086381 0.159241 0 4.005536 0 +C C87 1 0.46443709 0.67290098 0.55123664 1 0.404358 0 0.069659 0.154151 0 4.032345 0 +C C88 1 0.49694017 0.64285721 0.57727560 1 -0.02118 0 -0.032165 -0.234617 0 4.002202 0 +C C89 1 0.53389900 0.66876801 0.63336878 1 0.562007 0 0.069057 0.156202 0 4.035415 0 +C C90 1 0.49696619 0.23226460 0.97618782 1 -0.088015 0 -0.03213 -0.234315 0 4.002221 0 +C C91 1 0.46444510 0.28834578 0.00622920 1 0.360292 0 0.069509 0.153783 0 4.032912 0 +C C92 1 0.47825488 0.31456218 0.06231063 1 0.45985 0 0.086289 0.159182 0 4.006084 0 +C C93 1 0.49917274 0.28496047 0.08936843 1 0.034351 0 -0.015887 -0.05199 0 3.97179 0 +C C94 1 0.52302037 0.22820021 0.05801118 1 0.313356 0 0.083382 0.152339 0 4.014809 0 +C C95 1 0.53388458 0.20208541 0.00210122 1 0.431294 0 0.068776 0.155721 0 4.035587 0 +C C96 1 0.49700160 0.30734893 0.14671414 1 -0.054714 0 -0.097045 -0.098517 0 3.967267 0 +C C97 1 0.49682677 0.35935026 0.18661763 1 0.029546 0 -0.097074 -0.099156 0 3.96773 0 +C C98 1 0.52302957 0.43849323 0.27532286 1 0.312883 0 0.083502 0.152431 0 4.014569 0 +C C99 1 0.49914496 0.38173172 0.24396273 1 0.034992 0 -0.015823 -0.051958 0 3.971476 0 +C C100 1 0.47827809 0.35212287 0.27101456 1 0.459361 0 0.086429 0.159184 0 4.005534 0 +C C101 1 0.46443345 0.37833577 0.32709606 1 0.359814 0 0.069804 0.154377 0 4.032271 0 +C C102 1 0.49693620 0.43441829 0.35714053 1 -0.087091 0 -0.032175 -0.234621 0 4.002088 0 +C C103 1 0.53389630 0.46460196 0.33123195 1 0.430054 0 0.068966 0.156065 0 4.035373 0 +N N104 1 0.56730007 0.32846030 0.85467067 1 -1.154302 0 -0.623552 -0.641675 0 3.27369 0 +N N105 1 0.55215742 0.38580546 0.80303140 1 -1.184109 0 -0.614973 -0.619047 0 3.308396 0 +N N106 1 0.43275413 0.16129492 0.67921064 1 -1.226125 0 -0.623141 -0.642916 0 3.277043 0 +N N107 1 0.45775644 0.21962451 0.62936694 1 -1.252884 0 -0.607506 -0.601779 0 3.302316 0 +N N108 1 0.45778155 0.44702018 0.70394712 1 -1.254961 0 -0.607635 -0.6017 0 3.302362 0 +N N109 1 0.43276823 0.50535315 0.65411115 1 -1.224953 0 -0.623179 -0.642945 0 3.277164 0 +N N110 1 0.55216500 0.28083985 0.53027501 1 -1.183906 0 -0.615094 -0.619013 0 3.308546 0 +N N111 1 0.56732870 0.33819733 0.47864689 1 -1.154086 0 -0.623594 -0.641646 0 3.274028 0 +N N112 1 0.56729734 0.02621201 0.67154100 1 -1.186312 0 -0.6236 -0.64172 0 3.273677 0 +N N113 1 0.55214633 0.91722778 0.61419491 1 -1.188628 0 -0.614925 -0.619012 0 3.308411 0 +N N114 1 0.43276167 0.01791551 0.83870524 1 -1.196842 0 -0.623161 -0.642931 0 3.277163 0 +N N115 1 0.45774757 0.90974174 0.78037376 1 -1.184413 0 -0.607496 -0.601703 0 3.302292 0 +N N116 1 0.45777624 0.75692933 0.55297816 1 -1.158687 0 -0.607627 -0.601606 0 3.30239 0 +N N117 1 0.43276871 0.64875783 0.49464382 1 -1.198231 0 -0.623131 -0.64288 0 3.277157 0 +N N118 1 0.55216725 0.74943669 0.71915933 1 -1.188033 0 -0.615135 -0.619099 0 3.308665 0 +N N119 1 0.56732342 0.64044996 0.66180126 1 -1.18673 0 -0.623651 -0.641734 0 3.274163 0 +N N120 1 0.56728971 0.14533441 0.97379024 1 -1.154556 0 -0.623538 -0.641724 0 3.273787 0 +N N121 1 0.55213978 0.19697303 0.08277292 1 -1.192992 0 -0.614987 -0.619019 0 3.3087 0 +N N122 1 0.43276911 0.32079271 0.98208297 1 -1.163104 0 -0.62303 -0.642685 0 3.277035 0 +N N123 1 0.45775085 0.37063679 0.09025711 1 -1.178748 0 -0.607477 -0.601808 0 3.302087 0 +N N124 1 0.45776652 0.29605087 0.24306827 1 -1.179358 0 -0.607483 -0.601388 0 3.302385 0 +N N125 1 0.43276660 0.34588688 0.35123840 1 -1.162887 0 -0.623295 -0.643121 0 3.277242 0 +N N126 1 0.55216202 0.46972551 0.25056426 1 -1.193333 0 -0.615159 -0.619081 0 3.308743 0 +N N127 1 0.56732037 0.52135200 0.35954971 1 -1.155284 0 -0.623681 -0.641614 0 3.274184 0 +O O128 1 0.72647849 0.55775097 0.55587736 1 -1.265989 0 -0.242328 -0.602352 0 2.389254 0 +O O129 1 0.72647354 0.49812574 0.44224662 1 -1.265529 0 -0.24224 -0.602312 0 2.389297 0 +O O130 1 0.72648438 0.44412079 0.50187121 1 -1.263671 0 -0.242338 -0.602282 0 2.388978 0 +O O131 1 0.25922092 0.56076657 0.50879640 1 -1.257544 0 -0.242025 -0.6014 0 2.391199 0 +O O132 1 0.25922405 0.49120208 0.55196816 1 -1.251192 0 -0.241991 -0.601398 0 2.391373 0 +O O133 1 0.25922119 0.44802933 0.43923180 1 -1.258345 0 -0.241977 -0.601353 0 2.391272 0 +O O134 1 0.72647074 0.16855087 0.89108494 1 -1.266503 0 -0.242348 -0.60254 0 2.389491 0 +O O135 1 0.72647058 0.22253849 0.83145140 1 -1.262515 0 -0.242322 -0.602531 0 2.389551 0 +O O136 1 0.72647647 0.10891358 0.77746211 1 -1.26642 0 -0.242338 -0.602606 0 2.389549 0 +O O137 1 0.25920691 0.21864099 0.89409286 1 -1.258298 0 -0.241857 -0.60097 0 2.391145 0 +O O138 1 0.25922054 0.10590891 0.82454660 1 -1.256958 0 -0.241894 -0.601127 0 2.391055 0 +O O139 1 0.25920673 0.17545437 0.78136138 1 -1.251719 0 -0.241821 -0.601017 0 2.39114 0 diff --git a/qmof_database/relaxed_structures/qmof-b0527f5.cif b/qmof_database/relaxed_structures/qmof-b0527f5.cif new file mode 100644 index 0000000000000000000000000000000000000000..bbf7d876c8b6ef44cd2ffe4c8c1946682304a398 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b0527f5.cif @@ -0,0 +1,97 @@ +# generated using pymatgen +data_CdH8C10Br2(NCl)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.95087759 +_cell_length_b 11.82934750 +_cell_length_c 14.46349889 +_cell_angle_alpha 90.00043015 +_cell_angle_beta 89.99886920 +_cell_angle_gamma 88.47027297 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH8C10Br2(NCl)2 +_chemical_formula_sum 'Cd2 H16 C20 Br4 N4 Cl4' +_cell_volume 675.72957008 +_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 0.00006573 0.00000796 0.00000415 1 0 0.843346 0 1.988523 0 0 0.676834 0 2.434831 0 0 0.726498 0 2.398115 0 0 0.533994 0.64191 0 2.460335 0 +Cd Cd1 1 0.99996806 0.49998208 0.50000231 1 0 0.843346 0 1.988481 0 0 0.676807 0 2.434799 0 0 0.726471 0 2.398083 0 0 0.534015 0.641884 0 2.4603 0 +H H2 1 0.74892233 0.89677390 0.80357321 1 0 0.085199 0 0.977111 0 0 0.089497 0 1.051583 0 0 0.092672 0 1.048655 0 0 0.098761 0.087156 0 1.053746 0 +H H3 1 0.74886790 0.39678499 0.69642610 1 0 0.08504 0 0.977299 0 0 0.089464 0 1.05165 0 0 0.092633 0 1.048733 0 0 0.098768 0.087126 0 1.053813 0 +H H4 1 0.25105776 0.10322123 0.19642928 1 0 0.085079 0 0.977239 0 0 0.089327 0 1.051772 0 0 0.092502 0 1.048845 0 0 0.098696 0.086989 0 1.053933 0 +H H5 1 0.25106632 0.60323416 0.30357086 1 0 0.085208 0 0.977044 0 0 0.089482 0 1.051541 0 0 0.092658 0 1.048612 0 0 0.098727 0.087144 0 1.0537 0 +H H6 1 0.98278935 0.11714638 0.57469128 1 0 0.110962 0 0.953522 0 0 0.114993 0 1.026148 0 0 0.118815 0 1.022405 0 0 0.096767 0.11217 0 1.028944 0 +H H7 1 0.98280714 0.61713248 0.92531336 1 0 0.11089 0 0.953417 0 0 0.114951 0 1.026047 0 0 0.118774 0 1.022304 0 0 0.096749 0.112129 0 1.028839 0 +H H8 1 0.01723625 0.88285432 0.42531398 1 0 0.110884 0 0.953558 0 0 0.115001 0 1.026073 0 0 0.118822 0 1.022333 0 0 0.096782 0.11218 0 1.028865 0 +H H9 1 0.01723619 0.38286725 0.07468153 1 0 0.110922 0 0.95356 0 0 0.114999 0 1.026157 0 0 0.118822 0 1.022411 0 0 0.096817 0.112177 0 1.028952 0 +H H10 1 0.22587456 0.24989571 0.68942807 1 0 0.103301 0 0.970817 0 0 0.111631 0 1.034693 0 0 0.114887 0 1.033562 0 0 0.093914 0.109261 0 1.035715 0 +H H11 1 0.22587275 0.74988680 0.81057456 1 0 0.103255 0 0.970831 0 0 0.111594 0 1.034721 0 0 0.114848 0 1.033591 0 0 0.093901 0.10925 0 1.035715 0 +H H12 1 0.77414089 0.75010676 0.31057511 1 0 0.103347 0 0.970847 0 0 0.111686 0 1.034717 0 0 0.11494 0 1.033586 0 0 0.093937 0.109341 0 1.035717 0 +H H13 1 0.77414775 0.25011648 0.18941272 1 0 0.10326 0 0.970709 0 0 0.111636 0 1.034579 0 0 0.114891 0 1.033446 0 0 0.093871 0.109287 0 1.035585 0 +H H14 1 0.21997062 0.19814556 0.85868020 1 0 0.070325 0 0.988939 0 0 0.070869 0 1.07001 0 0 0.074324 0 1.066132 0 0 0.091676 0.068364 0 1.072784 0 +H H15 1 0.21996072 0.69814527 0.64132007 1 0 0.070345 0 0.989045 0 0 0.070912 0 1.070093 0 0 0.074366 0 1.066214 0 0 0.091676 0.068408 0 1.072866 0 +H H16 1 0.78000188 0.80184963 0.14132022 1 0 0.070346 0 0.988915 0 0 0.070849 0 1.070045 0 0 0.074305 0 1.066166 0 0 0.091649 0.068344 0 1.072819 0 +H H17 1 0.78000915 0.30185754 0.35866997 1 0 0.070316 0 0.989081 0 0 0.070903 0 1.070077 0 0 0.074356 0 1.066199 0 0 0.091705 0.068398 0 1.072852 0 +C C18 1 0.85527385 0.97373437 0.77555573 1 0 0.054852 0 3.704714 0 0 0.015165 0 3.957165 0 0 0.021302 0 3.975109 0 0 0.029795 0.011354 0 3.944891 0 +C C19 1 0.85524530 0.47374045 0.72444278 1 0 0.055095 0 3.704655 0 0 0.015242 0 3.957178 0 0 0.021386 0 3.975127 0 0 0.029867 0.011421 0 3.944909 0 +C C20 1 0.14472394 0.02626316 0.22444607 1 0 0.055206 0 3.704498 0 0 0.015609 0 3.956915 0 0 0.021749 0 3.974858 0 0 0.029977 0.011786 0 3.944641 0 +C C21 1 0.14471181 0.52627091 0.27555349 1 0 0.054926 0 3.704621 0 0 0.015231 0 3.957113 0 0 0.021373 0 3.97506 0 0 0.029823 0.011415 0 3.94483 0 +C C22 1 0.85084587 0.99669854 0.68092311 1 0 0.077707 0 3.806641 0 0 0.095549 0 4.068794 0 0 0.093878 0 4.091381 0 0 0.010249 0.096193 0 4.053646 0 +C C23 1 0.85082819 0.49670374 0.81908386 1 0 0.077653 0 3.806447 0 0 0.09552 0 4.068629 0 0 0.093839 0 4.091229 0 0 0.010219 0.09617 0 4.053476 0 +C C24 1 0.14918239 0.00329200 0.31908491 1 0 0.077469 0 3.806712 0 0 0.095286 0 4.068921 0 0 0.093605 0 4.091524 0 0 0.010153 0.095957 0 4.053731 0 +C C25 1 0.14916941 0.50330901 0.18092347 1 0 0.077668 0 3.80667 0 0 0.095498 0 4.068857 0 0 0.093814 0 4.091461 0 0 0.010288 0.096164 0 4.053674 0 +C C26 1 0.98304287 0.09725344 0.64822944 1 0 -0.063569 0 3.709086 0 0 -0.092976 0 3.961033 0 0 -0.090155 0 3.978366 0 0 -0.076098 -0.094485 0 3.949297 0 +C C27 1 0.98305573 0.59725072 0.85176608 1 0 -0.063538 0 3.709453 0 0 -0.093008 0 3.961443 0 0 -0.090188 0 3.978783 0 0 -0.076111 -0.094518 0 3.949707 0 +C C28 1 0.01695484 0.90275001 0.35177236 1 0 -0.06346 0 3.709576 0 0 -0.092906 0 3.961452 0 0 -0.090086 0 3.978794 0 0 -0.07609 -0.094422 0 3.949708 0 +C C29 1 0.01698755 0.40275323 0.14821981 1 0 -0.063491 0 3.709185 0 0 -0.092916 0 3.961071 0 0 -0.090092 0 3.97841 0 0 -0.07615 -0.094432 0 3.949334 0 +C C30 1 0.11693436 0.17122677 0.71273577 1 0 -0.098201 0 3.721906 0 0 -0.106289 0 3.970057 0 0 -0.113651 0 3.992287 0 0 -0.08638 -0.101649 0 3.955264 0 +C C31 1 0.11693417 0.67122355 0.78727043 1 0 -0.098102 0 3.721715 0 0 -0.106203 0 3.969868 0 0 -0.113563 0 3.992096 0 0 -0.086388 -0.101583 0 3.955066 0 +C C32 1 0.88307103 0.82877070 0.28727364 1 0 -0.098213 0 3.721733 0 0 -0.106344 0 3.969897 0 0 -0.113703 0 3.992127 0 0 -0.086383 -0.101726 0 3.955088 0 +C C33 1 0.88306091 0.32878753 0.21272583 1 0 -0.098163 0 3.721743 0 0 -0.106331 0 3.969984 0 0 -0.113695 0 3.992214 0 0 -0.086398 -0.101713 0 3.95518 0 +C C34 1 0.11461959 0.14305939 0.80617435 1 0 0.117865 0 3.704469 0 0 0.082741 0 3.960186 0 0 0.089878 0 3.978895 0 0 0.032888 0.078161 0 3.947419 0 +C C35 1 0.11460837 0.64306383 0.69381924 1 0 0.117924 0 3.703997 0 0 0.08277 0 3.959708 0 0 0.089911 0 3.978409 0 0 0.032966 0.078187 0 3.946953 0 +C C36 1 0.88538084 0.85692882 0.19382053 1 0 0.117827 0 3.703912 0 0 0.082763 0 3.95958 0 0 0.089895 0 3.97829 0 0 0.032904 0.078182 0 3.946822 0 +C C37 1 0.88539442 0.35693873 0.30616873 1 0 0.117847 0 3.704359 0 0 0.082707 0 3.960086 0 0 0.089846 0 3.978791 0 0 0.032869 0.078125 0 3.947329 0 +Br Br38 1 0.48839453 0.16305262 0.02934339 1 0 -0.498334 0 1.090712 0 0 -0.4356 0 1.40652 0 0 -0.455916 0 1.385183 0 0 -0.24608 -0.420851 0 1.421998 0 +Br Br39 1 0.48830787 0.66302978 0.47067796 1 0 -0.498441 0 1.090734 0 0 -0.435694 0 1.406482 0 0 -0.456005 0 1.385141 0 0 -0.246146 -0.420968 0 1.422008 0 +Br Br40 1 0.51174489 0.83695653 0.97067708 1 0 -0.498464 0 1.090771 0 0 -0.435712 0 1.406549 0 0 -0.456024 0 1.385206 0 0 -0.246156 -0.420975 0 1.422052 0 +Br Br41 1 0.51156395 0.33691797 0.52931900 1 0 -0.498336 0 1.09061 0 0 -0.435606 0 1.406366 0 0 -0.455922 0 1.38503 0 0 -0.246111 -0.420849 0 1.421822 0 +N N42 1 0.98577961 0.04586105 0.83676941 1 0 -0.302119 0 3.281377 0 0 -0.222149 0 3.539493 0 0 -0.242866 0 3.562603 0 0 -0.326253 -0.20809 0 3.523394 0 +N N43 1 0.98575804 0.54585767 0.66322579 1 0 -0.302272 0 3.2815 0 0 -0.222241 0 3.539623 0 0 -0.24296 0 3.562731 0 0 -0.326331 -0.208172 0 3.523508 0 +N N44 1 0.01423345 0.95413045 0.16323377 1 0 -0.302231 0 3.28145 0 0 -0.22232 0 3.539552 0 0 -0.243033 0 3.562659 0 0 -0.326341 -0.208255 0 3.523442 0 +N N45 1 0.01421693 0.45414256 0.33677117 1 0 -0.302153 0 3.281235 0 0 -0.222163 0 3.539353 0 0 -0.242879 0 3.56246 0 0 -0.326247 -0.208103 0 3.523255 0 +Cl Cl46 1 0.68390279 0.89894945 0.60593172 1 0 -0.079584 0 1.411752 0 0 -0.061781 0 1.654996 0 0 -0.066352 0 1.652127 0 0 0.013812 -0.058471 0 1.657194 0 +Cl Cl47 1 0.68387979 0.39894524 0.89407486 1 0 -0.079563 0 1.411576 0 0 -0.061737 0 1.654811 0 0 -0.066303 0 1.651943 0 0 0.013837 -0.058432 0 1.657005 0 +Cl Cl48 1 0.31612526 0.10105715 0.39407215 1 0 -0.079558 0 1.411693 0 0 -0.061765 0 1.654967 0 0 -0.06633 0 1.6521 0 0 0.013802 -0.058468 0 1.657152 0 +Cl Cl49 1 0.31610011 0.60106510 0.10592763 1 0 -0.079614 0 1.411749 0 0 -0.061773 0 1.654982 0 0 -0.06634 0 1.652117 0 0 0.01381 -0.058472 0 1.657168 0 diff --git a/qmof_database/relaxed_structures/qmof-b6897ab.cif b/qmof_database/relaxed_structures/qmof-b6897ab.cif new file mode 100644 index 0000000000000000000000000000000000000000..3c1908131437fd5ddb5c5affdef36ab4005748a6 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b6897ab.cif @@ -0,0 +1,160 @@ +# generated using pymatgen +data_NdH9C8NO9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.50210700 +_cell_length_b 12.65067161 +_cell_length_c 14.90210000 +_cell_angle_alpha 107.40993010 +_cell_angle_beta 97.12676477 +_cell_angle_gamma 103.85149060 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NdH9C8NO9 +_chemical_formula_sum 'Nd4 H36 C32 N4 O36' +_cell_volume 1109.99385505 +_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 +Nd Nd0 1 0.14560130 0.83753460 0.30338381 1 0 2.250521 0 1.626227 0 0 2.06744 0 2.110305 0 0 2.173505 0 1.945769 0 2.241594 0 1.455058 2.035607 0 2.142769 0 +Nd Nd1 1 0.85441048 0.16247020 0.69662093 1 0 2.250437 0 1.626318 0 0 2.067349 0 2.110452 0 0 2.173448 0 1.945859 0 2.241675 0 1.455092 2.035522 0 2.142908 0 +Nd Nd2 1 0.34886270 0.66324871 0.69595452 1 0 2.268654 0 1.607793 0 0 2.09051 0 2.086397 0 0 2.193256 0 1.926407 0 2.250158 0 1.449857 2.059221 0 2.11853 0 +Nd Nd3 1 0.65112359 0.33674916 0.30404105 1 0 2.268617 0 1.607828 0 0 2.09041 0 2.086513 0 0 2.193207 0 1.926453 0 2.250117 0 1.449901 2.059157 0 2.118594 0 +H H4 1 0.88919934 0.68834394 0.06343966 1 0 0.072605 0 1.000499 0 0 0.079145 0 1.067704 0 0 0.082307 0 1.065088 0 0.119827 0 0.116205 0.076779 0 1.069961 0 +H H5 1 0.11080628 0.31164960 0.93655854 1 0 0.072578 0 1.000418 0 0 0.079053 0 1.067715 0 0 0.082209 0 1.065119 0 0.119964 0 0.116138 0.076686 0 1.069973 0 +H H6 1 0.90727556 0.68535299 0.89516476 1 0 0.129655 0 0.939438 0 0 0.135641 0 1.003776 0 0 0.140157 0 1.000545 0 0.143429 0 0.11882 0.132489 0 1.005894 0 +H H7 1 0.09272137 0.31463882 0.10483320 1 0 0.129671 0 0.939467 0 0 0.135653 0 1.003813 0 0 0.140157 0 1.000614 0 0.143516 0 0.11882 0.132513 0 1.005901 0 +H H8 1 0.33083407 0.03343056 0.02099829 1 0 0.109081 0 0.987109 0 0 0.115923 0 1.054369 0 0 0.119528 0 1.052041 0 0.107644 0 0.109914 0.113388 0 1.055942 0 +H H9 1 0.66915451 0.96656298 0.97899697 1 0 0.109115 0 0.987133 0 0 0.115996 0 1.05433 0 0 0.11961 0 1.051972 0 0.108054 0 0.109943 0.113462 0 1.055902 0 +H H10 1 0.59759838 0.81567026 0.94144749 1 0 0.070795 0 0.995416 0 0 0.077431 0 1.06303 0 0 0.080423 0 1.060534 0 0.126773 0 0.11547 0.075127 0 1.065292 0 +H H11 1 0.40241891 0.18432762 0.05855445 1 0 0.070795 0 0.995416 0 0 0.07742 0 1.063052 0 0 0.080412 0 1.060559 0 0.126547 0 0.115478 0.075116 0 1.065315 0 +H H12 1 0.57757374 0.81662999 0.10897148 1 0 0.129442 0 0.93718 0 0 0.135159 0 1.002188 0 0 0.139507 0 0.999202 0 0.131659 0 0.119741 0.132068 0 1.004289 0 +H H13 1 0.42244295 0.18336961 0.89103154 1 0 0.129402 0 0.937317 0 0 0.135201 0 1.002222 0 0 0.13955 0 0.999235 0 0.131719 0 0.11975 0.132111 0 1.004322 0 +H H14 1 0.17459255 0.46421580 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-0.65707 -0.884454 0 2.068374 0 +O O108 1 0.63837123 0.70473570 0.59259571 1 0 -0.87113 0 1.817863 0 0 -0.821167 0 2.005679 0 0 -0.843922 0 1.973076 0 -1.260132 0 -0.607752 -0.809185 0 2.025615 0 +O O109 1 0.36161593 0.29525524 0.40739680 1 0 -0.871161 0 1.817955 0 0 -0.82112 0 2.005877 0 0 -0.843881 0 1.973222 0 -1.260132 0 -0.607757 -0.80914 0 2.025816 0 +O O110 1 0.27734166 0.79414546 0.59910777 1 0 -0.881329 0 1.821412 0 0 -0.835995 0 1.993631 0 0 -0.859062 0 1.957753 0 -1.272067 0 -0.628869 -0.824067 0 2.015601 0 +O O111 1 0.72265488 0.20585415 0.40089080 1 0 -0.881421 0 1.82127 0 0 -0.836063 0 1.993541 0 0 -0.859137 0 1.957659 0 -1.272138 0 -0.62891 -0.82414 0 2.015513 0 diff --git a/qmof_database/relaxed_structures/qmof-b78a98a.cif b/qmof_database/relaxed_structures/qmof-b78a98a.cif new file mode 100644 index 0000000000000000000000000000000000000000..fafd9f3af63c0332279ec85536d70d10988b01ea --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b78a98a.cif @@ -0,0 +1,111 @@ +# generated using pymatgen +data_CoH10C16NO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.30688798 +_cell_length_b 9.40381984 +_cell_length_c 10.85952196 +_cell_angle_alpha 82.96835658 +_cell_angle_beta 73.21840766 +_cell_angle_gamma 68.89638473 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH10C16NO4 +_chemical_formula_sum 'Co2 H20 C32 N2 O8' +_cell_volume 666.35110799 +_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 +Co Co0 1 0.37140425 0.11667349 0.49760413 1 0 0.61834 0 2.543236 0 0 0.597293 0 3.022745 0 0 0.667697 0 2.949861 0 0 0.527277 0.558974 0 3.06943 0 +Co Co1 1 0.62860121 0.88332517 0.50239178 1 0 0.618693 0 2.543191 0 0 0.597446 0 3.022773 0 0 0.667747 0 2.949955 0 0 0.527274 0.558911 0 3.069577 0 +H H2 1 0.56899776 0.62306951 0.24943126 1 0 0.096476 0 0.986302 0 0 0.10618 0 1.051045 0 0 0.109309 0 1.049009 0 0 0.103431 0.104079 0 1.05211 0 +H H3 1 0.43100589 0.37692688 0.75056339 1 0 0.096423 0 0.986343 0 0 0.106163 0 1.051051 0 0 0.10929 0 1.049011 0 0 0.103414 0.104063 0 1.052114 0 +H H4 1 0.45512469 0.49022976 0.11701540 1 0 0.089755 0 0.964141 0 0 0.101067 0 1.025655 0 0 0.103483 0 1.025604 0 0 0.100887 0.098953 0 1.026482 0 +H H5 1 0.54485504 0.50976883 0.88299098 1 0 0.089746 0 0.964115 0 0 0.101039 0 1.025648 0 0 0.103456 0 1.025594 0 0 0.100851 0.098905 0 1.026497 0 +H H6 1 0.15844548 0.64121681 0.02624324 1 0 0.081698 0 0.980124 0 0 0.092807 0 1.043961 0 0 0.094485 0 1.044346 0 0 0.098344 0.092242 0 1.0427 0 +H H7 1 0.84153720 0.35879091 0.97376350 1 0 0.081643 0 0.980206 0 0 0.092765 0 1.044031 0 0 0.094455 0 1.044378 0 0 0.098315 0.092199 0 1.042771 0 +H H8 1 0.98675952 0.91418485 0.07023168 1 0 0.091731 0 0.966212 0 0 0.100638 0 1.030873 0 0 0.103139 0 1.030779 0 0 0.099685 0.098901 0 1.031262 0 +H H9 1 0.01324367 0.08582173 0.92977492 1 0 0.091789 0 0.966139 0 0 0.100662 0 1.030843 0 0 0.103165 0 1.030745 0 0 0.099663 0.098927 0 1.031225 0 +H H10 1 0.69172145 0.39949541 0.32306646 1 0 0.091292 0 0.968245 0 0 0.101048 0 1.032004 0 0 0.104186 0 1.02964 0 0 0.102779 0.0989 0 1.033594 0 +H H11 1 0.30827203 0.60050434 0.67693900 1 0 0.091403 0 0.968163 0 0 0.101054 0 1.032059 0 0 0.104193 0 1.029692 0 0 0.102789 0.098907 0 1.033646 0 +H H12 1 0.91234277 0.54056197 0.18718794 1 0 0.093891 0 0.955869 0 0 0.103597 0 1.019201 0 0 0.106261 0 1.018884 0 0 0.100911 0.101694 0 1.019434 0 +H H13 1 0.08764615 0.45944461 0.81281772 1 0 0.093823 0 0.955937 0 0 0.103554 0 1.019258 0 0 0.106222 0 1.018935 0 0 0.100923 0.101651 0 1.01949 0 +H H14 1 0.36645527 0.11262626 0.04663803 1 0 0.089992 0 0.956239 0 0 0.099562 0 1.019932 0 0 0.102098 0 1.019725 0 0 0.098837 0.097637 0 1.02052 0 +H H15 1 0.63354311 0.88738145 0.95336938 1 0 0.089983 0 0.956285 0 0 0.099575 0 1.01994 0 0 0.10211 0 1.019733 0 0 0.09884 0.09765 0 1.020527 0 +H H16 1 0.24979213 0.39235267 0.04245109 1 0 0.077826 0 0.986179 0 0 0.088159 0 1.052332 0 0 0.089935 0 1.052189 0 0 0.096489 0.087595 0 1.051502 0 +H H17 1 0.75019680 0.60765392 0.95755272 1 0 0.077798 0 0.986123 0 0 0.0881 0 1.052314 0 0 0.089877 0 1.052169 0 0 0.096479 0.087534 0 1.051493 0 +H H18 1 0.35438858 0.44148862 0.38174303 1 0 0.093562 0 0.963048 0 0 0.100204 0 1.028894 0 0 0.103933 0 1.025803 0 0 0.119562 0.097123 0 1.032033 0 +H H19 1 0.64563171 0.55849638 0.61825142 1 0 0.093548 0 0.963215 0 0 0.100292 0 1.028951 0 0 0.104018 0 1.025856 0 0 0.119609 0.09721 0 1.032092 0 +H H20 1 0.10299252 0.71255078 0.39378063 1 0 0.098928 0 0.959368 0 0 0.104496 0 1.023836 0 0 0.107306 0 1.022939 0 0 0.121366 0.102181 0 1.025089 0 +H H21 1 0.89702597 0.28743194 0.60621255 1 0 0.099009 0 0.958995 0 0 0.104508 0 1.023562 0 0 0.10732 0 1.022661 0 0 0.121375 0.102188 0 1.024807 0 +C C22 1 0.41528980 0.90667982 0.32207973 1 0 0.618119 0 3.819715 0 0 0.579952 0 4.112521 0 0 0.622116 0 4.104102 0 0 0.217009 0.54998 0 4.117907 0 +C C23 1 0.58472632 0.09331429 0.67791645 1 0 0.617932 0 3.819668 0 0 0.579725 0 4.1125 0 0 0.621888 0 4.104088 0 0 0.216882 0.549754 0 4.117882 0 +C C24 1 0.34898255 0.84174982 0.23095945 1 0 -0.107755 0 3.721276 0 0 -0.09121 0 3.952463 0 0 -0.100675 0 3.970928 0 0 -0.014693 -0.084257 0 3.939788 0 +C C25 1 0.65102538 0.15824656 0.76903807 1 0 -0.107751 0 3.721337 0 0 -0.091199 0 3.952423 0 0 -0.100663 0 3.970889 0 0 -0.014764 -0.084247 0 3.939744 0 +C C26 1 0.44463254 0.68538999 0.20655744 1 0 -0.077533 0 3.765098 0 0 -0.102757 0 4.016245 0 0 -0.101167 0 4.035883 0 0 -0.08732 -0.103567 0 4.002144 0 +C C27 1 0.55537057 0.31460751 0.79344364 1 0 -0.077579 0 3.765166 0 0 -0.102842 0 4.01628 0 0 -0.101246 0 4.035917 0 0 -0.087327 -0.103649 0 4.002169 0 +C C28 1 0.37934782 0.61210270 0.13323945 1 0 -0.097487 0 3.798851 0 0 -0.113299 0 4.055728 0 0 -0.118274 0 4.078097 0 0 -0.097593 -0.109366 0 4.041183 0 +C C29 1 0.62063801 0.38789820 0.86676276 1 0 -0.097405 0 3.798826 0 0 -0.113188 0 4.055643 0 0 -0.118167 0 4.078019 0 0 -0.097536 -0.109242 0 4.041108 0 +C C30 1 0.21360321 0.69534757 0.08404702 1 0 -0.045862 0 3.758493 0 0 -0.06139 0 4.008988 0 0 -0.059674 0 4.028779 0 0 -0.084339 -0.063497 0 3.996718 0 +C C31 1 0.78638780 0.30465446 0.91595777 1 0 -0.045831 0 3.75828 0 0 -0.06135 0 4.008748 0 0 -0.059633 0 4.028557 0 0 -0.08431 -0.063457 0 3.996477 0 +C C32 1 0.11713480 0.85048826 0.10771205 1 0 -0.103393 0 3.718142 0 0 -0.125377 0 3.969561 0 0 -0.129411 0 3.988795 0 0 -0.086757 -0.123737 0 3.958107 0 +C C33 1 0.88286283 0.14951493 0.89228951 1 0 -0.10343 0 3.7181 0 0 -0.125463 0 3.969528 0 0 -0.129499 0 3.988767 0 0 -0.086767 -0.12382 0 3.958063 0 +C C34 1 0.18448528 0.92671828 0.17889283 1 0 0.069234 0 3.733346 0 0 0.075186 0 3.967228 0 0 0.079898 0 3.986388 0 0 0.00928 0.07125 0 3.955081 0 +C C35 1 0.81551559 0.07328719 0.82110788 1 0 0.069212 0 3.733567 0 0 0.07529 0 3.967205 0 0 0.08 0 3.986369 0 0 0.009373 0.07136 0 3.955053 0 +C C36 1 0.09684530 0.09559922 0.18569255 1 0 0.070901 0 3.733348 0 0 0.078803 0 3.964335 0 0 0.083023 0 3.983958 0 0 0.010157 0.075506 0 3.95156 0 +C C37 1 0.90315051 0.90440166 0.81431328 1 0 0.070899 0 3.733301 0 0 0.078812 0 3.964182 0 0 0.08304 0 3.983801 0 0 0.010127 0.075506 0 3.951413 0 +C C38 1 0.90204814 0.17819193 0.26082931 1 0 -0.088575 0 3.69662 0 0 -0.073739 0 3.92733 0 0 -0.0828 0 3.946332 0 0 -0.009978 -0.067608 0 3.914629 0 +C C39 1 0.09795130 0.82181353 0.73917443 1 0 -0.088584 0 3.696213 0 0 -0.073717 0 3.926865 0 0 -0.082795 0 3.945891 0 0 -0.010053 -0.067582 0 3.914164 0 +C C40 1 0.83948173 0.33816942 0.26042049 1 0 -0.065259 0 3.740448 0 0 -0.091551 0 3.994934 0 0 -0.090446 0 4.01561 0 0 -0.085442 -0.092136 0 3.98054 0 +C C41 1 0.16051708 0.66182805 0.73958419 1 0 -0.065312 0 3.740101 0 0 -0.091556 0 3.994631 0 0 -0.090447 0 4.015309 0 0 -0.085383 -0.092142 0 3.98024 0 +C C42 1 0.96279721 0.41655401 0.18470775 1 0 -0.08955 0 3.78021 0 0 -0.106998 0 4.041093 0 0 -0.111965 0 4.064416 0 0 -0.09591 -0.10308 0 4.024799 0 +C C43 1 0.03719261 0.58345371 0.81529854 1 0 -0.089423 0 3.780348 0 0 -0.106882 0 4.041182 0 0 -0.111849 0 4.064506 0 0 -0.095906 -0.102964 0 4.024887 0 +C C44 1 0.21722439 0.17628043 0.10677934 1 0 -0.10318 0 3.720636 0 0 -0.123155 0 3.967868 0 0 -0.127047 0 3.987222 0 0 -0.087475 -0.12096 0 3.955331 0 +C C45 1 0.78277310 0.82372616 0.89322559 1 0 -0.103293 0 3.720693 0 0 -0.123305 0 3.96794 0 0 -0.127199 0 3.987293 0 0 -0.087493 -0.121104 0 3.9554 0 +C C46 1 0.15166303 0.33451729 0.10540600 1 0 -0.044639 0 3.762359 0 0 -0.059406 0 4.012315 0 0 -0.058305 0 4.032572 0 0 -0.085694 -0.060365 0 3.998463 0 +C C47 1 0.84833760 0.66548249 0.89459441 1 0 -0.044528 0 3.762305 0 0 -0.059275 0 4.012299 0 0 -0.058173 0 4.032556 0 0 -0.085669 -0.060237 0 3.998447 0 +C C48 1 0.19538138 0.46858750 0.43499909 1 0 0.066604 0 3.65661 0 0 0.043053 0 3.905497 0 0 0.046686 0 3.919092 0 0 0.055608 0.038389 0 3.902149 0 +C C49 1 0.80462514 0.53140892 0.56499224 1 0 0.066639 0 3.656861 0 0 0.042998 0 3.905773 0 0 0.046619 0 3.919344 0 0 0.055573 0.038328 0 3.902406 0 +C C50 1 0.05747583 0.61720488 0.44165267 1 0 0.069152 0 3.655862 0 0 0.046135 0 3.905638 0 0 0.049368 0 3.92054 0 0 0.057554 0.042029 0 3.900677 0 +C C51 1 0.94252185 0.38279839 0.55833506 1 0 0.068955 0 3.65552 0 0 0.046008 0 3.905269 0 0 0.049255 0 3.920195 0 0 0.057477 0.041922 0 3.900311 0 +C C52 1 0.75843916 0.10482304 0.34517515 1 0 0.625049 0 3.80292 0 0 0.586386 0 4.095707 0 0 0.62864 0 4.086581 0 0 0.222422 0.556631 0 4.101482 0 +C C53 1 0.24156253 0.89517447 0.65482252 1 0 0.625038 0 3.802797 0 0 0.586362 0 4.095589 0 0 0.628617 0 4.086474 0 0 0.222463 0.556607 0 4.101362 0 +N N54 1 0.13872748 0.35083904 0.49327984 1 0 -0.184847 0 3.160582 0 0 -0.137784 0 3.421177 0 0 -0.147243 0 3.429232 0 0 -0.280755 -0.13571 0 3.421047 0 +N N55 1 0.86129270 0.64914941 0.50670876 1 0 -0.184929 0 3.160624 0 0 -0.137966 0 3.42145 0 0 -0.147375 0 3.429448 0 0 -0.280914 -0.135852 0 3.421287 0 +O O56 1 0.31318653 0.04306441 0.36005082 1 0 -0.492943 0 2.168715 0 0 -0.464591 0 2.438671 0 0 -0.503852 0 2.432966 0 0 -0.273486 -0.437147 0 2.441561 0 +O O57 1 0.68681921 0.95692742 0.63994389 1 0 -0.492951 0 2.168571 0 0 -0.464556 0 2.438538 0 0 -0.503805 0 2.432819 0 0 -0.273473 -0.437092 0 2.441433 0 +O O58 1 0.57073374 0.19094726 0.37809822 1 0 -0.524245 0 2.167626 0 0 -0.493114 0 2.440081 0 0 -0.533177 0 2.432797 0 0 -0.286619 -0.46486 0 2.443756 0 +O O59 1 0.42926771 0.80905716 0.62188959 1 0 -0.524208 0 2.16769 0 0 -0.493073 0 2.440156 0 0 -0.533127 0 2.432877 0 0 -0.286596 -0.4648 0 2.443838 0 +O O60 1 0.82545006 0.96535961 0.38112760 1 0 -0.498087 0 2.121481 0 0 -0.46902 0 2.389644 0 0 -0.507099 0 2.382297 0 0 -0.273442 -0.442436 0 2.393704 0 +O O61 1 0.17453186 0.03464355 0.61887790 1 0 -0.498121 0 2.121156 0 0 -0.469071 0 2.389317 0 0 -0.507154 0 2.381963 0 0 -0.273492 -0.442505 0 2.393371 0 +O O62 1 0.56777650 0.81712710 0.36170585 1 0 -0.519283 0 2.136254 0 0 -0.491112 0 2.40474 0 0 -0.530354 0 2.397438 0 0 -0.291979 -0.463192 0 2.408312 0 +O O63 1 0.43224023 0.18287498 0.63829217 1 0 -0.519103 0 2.136176 0 0 -0.490973 0 2.40471 0 0 -0.530218 0 2.397402 0 0 -0.29186 -0.463074 0 2.408275 0 diff --git a/qmof_database/relaxed_structures/qmof-bb63e19.cif b/qmof_database/relaxed_structures/qmof-bb63e19.cif new file mode 100644 index 0000000000000000000000000000000000000000..bf6c0bb2b437665937e40e606f79ad5e58e65968 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-bb63e19.cif @@ -0,0 +1,175 @@ +# generated using pymatgen +data_ZnH14C8N2O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.59509294 +_cell_length_b 11.18436193 +_cell_length_c 16.25425918 +_cell_angle_alpha 106.91601753 +_cell_angle_beta 90.00199806 +_cell_angle_gamma 89.99912609 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH14C8N2O7 +_chemical_formula_sum 'Zn4 H56 C32 N8 O28' +_cell_volume 1147.06951901 +_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 0.24365583 0.70333528 0.89830058 1 0 1.106663 0 1.657056 0 0 0.929694 0 2.089831 0 0 0.978177 0 2.03585 0 0 0.680258 0.895864 0 2.126743 0 +Zn Zn1 1 0.74365042 0.29668272 0.60170070 1 0 1.106632 0 1.656947 0 0 0.929826 0 2.089678 0 0 0.978306 0 2.035698 0 0 0.680319 0.896 0 2.126594 0 +Zn Zn2 1 0.75635990 0.29666984 0.10170379 1 0 1.106733 0 1.657001 0 0 0.929713 0 2.089813 0 0 0.978201 0 2.035829 0 0 0.680282 0.895884 0 2.126734 0 +Zn Zn3 1 0.25633498 0.70331774 0.39830279 1 0 1.106644 0 1.657021 0 0 0.929685 0 2.089798 0 0 0.978166 0 2.035817 0 0 0.680288 0.89586 0 2.126717 0 +H H4 1 0.49558758 0.36768691 0.95337044 1 0 0.126972 0 0.9542 0 0 0.135011 0 1.020268 0 0 0.138013 0 1.018245 0 0 0.117277 0.132813 0 1.021822 0 +H H5 1 0.99558876 0.63234178 0.54661614 1 0 0.126934 0 0.954031 0 0 0.134917 0 1.020196 0 0 0.13792 0 1.018173 0 0 0.117189 0.132718 0 1.021751 0 +H H6 1 0.50439631 0.63230311 0.04662555 1 0 0.126983 0 0.954073 0 0 0.135029 0 1.020137 0 0 0.138033 0 1.018117 0 0 0.117255 0.132832 0 1.021687 0 +H H7 1 0.00443304 0.36764064 0.45337412 1 0 0.126951 0 0.954134 0 0 0.134855 0 1.020361 0 0 0.13785 0 1.018345 0 0 0.117256 0.132658 0 1.021909 0 +H H8 1 0.28905805 0.28986893 0.88931270 1 0 0.126945 0 0.913317 0 0 0.140582 0 0.969534 0 0 0.14397 0 0.966388 0 0 0.126145 0.138113 0 0.971834 0 +H H9 1 0.78904450 0.71014340 0.61069124 1 0 0.127011 0 0.913267 0 0 0.140552 0 0.969607 0 0 0.143943 0 0.966463 0 0 0.126178 0.138091 0 0.971896 0 +H H10 1 0.71092281 0.71013985 0.11068928 1 0 0.126962 0 0.913284 0 0 0.140631 0 0.969483 0 0 0.144024 0 0.966341 0 0 0.126188 0.138163 0 0.971777 0 +H H11 1 0.21097577 0.28984946 0.38930651 1 0 0.126925 0 0.913312 0 0 0.140461 0 0.969654 0 0 0.143847 0 0.966514 0 0 0.126108 0.137997 0 0.971943 0 +H H12 1 0.54936624 0.07468651 0.63496667 1 0 0.106985 0 0.954048 0 0 0.116013 0 1.022436 0 0 0.11882 0 1.02055 0 0 0.114009 0.113947 0 1.023993 0 +H H13 1 0.04936627 0.92530096 0.86504579 1 0 0.107038 0 0.954068 0 0 0.116012 0 1.022537 0 0 0.118822 0 1.020643 0 0 0.114008 0.113945 0 1.024096 0 +H H14 1 0.45062371 0.92530268 0.36503286 1 0 0.106948 0 0.954147 0 0 0.115907 0 1.022631 0 0 0.118715 0 1.020741 0 0 0.113932 0.113841 0 1.024184 0 +H H15 1 0.95063278 0.07469562 0.13495204 1 0 0.107042 0 0.954108 0 0 0.116011 0 1.022586 0 0 0.118829 0 1.020694 0 0 0.113982 0.113944 0 1.024145 0 +H H16 1 0.69131353 0.02201384 0.71082410 1 0 0.120009 0 0.96252 0 0 0.13187 0 1.026858 0 0 0.135317 0 1.024037 0 0 0.115576 0.129427 0 1.028922 0 +H H17 1 0.19131944 0.97799884 0.78917913 1 0 0.120128 0 0.962416 0 0 0.131902 0 1.026839 0 0 0.135356 0 1.024015 0 0 0.115538 0.129459 0 1.028906 0 +H H18 1 0.30868552 0.97798555 0.28917489 1 0 0.120087 0 0.96249 0 0 0.131962 0 1.026812 0 0 0.135401 0 1.023997 0 0 0.115583 0.129513 0 1.02888 0 +H H19 1 0.80870235 0.02199673 0.21081606 1 0 0.120144 0 0.962289 0 0 0.131879 0 1.026748 0 0 0.135354 0 1.023905 0 0 0.115532 0.129438 0 1.028806 0 +H H20 1 0.82210171 0.36751778 0.88548883 1 0 0.099674 0 0.899144 0 0 0.11864 0 0.952149 0 0 0.119824 0 0.951311 0 0 0.119451 0.117708 0 0.952877 0 +H H21 1 0.32212273 0.63251501 0.61448743 1 0 0.099767 0 0.89908 0 0 0.118728 0 0.952085 0 0 0.119929 0 0.951196 0 0 0.119399 0.117787 0 0.952825 0 +H H22 1 0.17786247 0.63248061 0.11450750 1 0 0.09956 0 0.899106 0 0 0.118535 0 0.952165 0 0 0.119735 0 0.951288 0 0 0.11936 0.117605 0 0.952897 0 +H H23 1 0.67790209 0.36747325 0.38551193 1 0 0.099818 0 0.898903 0 0 0.118662 0 0.952008 0 0 0.119852 0 0.951151 0 0 0.119367 0.117736 0 0.952738 0 +H H24 1 0.74186948 0.41675032 0.79633526 1 0 0.078431 0 0.962319 0 0 0.089791 0 1.030956 0 0 0.091053 0 1.03003 0 0 0.106212 0.088749 0 1.031855 0 +H H25 1 0.24188869 0.58326663 0.70366149 1 0 0.078554 0 0.962007 0 0 0.089819 0 1.030762 0 0 0.091078 0 1.029841 0 0 0.106183 0.088786 0 1.031648 0 +H H26 1 0.25810228 0.58324453 0.20366718 1 0 0.078358 0 0.962324 0 0 0.089753 0 1.030944 0 0 0.091015 0 1.03002 0 0 0.1062 0.088725 0 1.031842 0 +H H27 1 0.75812097 0.41673749 0.29634022 1 0 0.078591 0 0.961922 0 0 0.089817 0 1.030694 0 0 0.091081 0 1.029768 0 0 0.106177 0.088789 0 1.031589 0 +H H28 1 0.04392605 0.29314705 0.75343202 1 0 0.095308 0 0.91629 0 0 0.110507 0 0.975071 0 0 0.11149 0 0.975299 0 0 0.115541 0.109659 0 0.975062 0 +H H29 1 0.54395444 0.70689620 0.74654777 1 0 0.095227 0 0.916166 0 0 0.110267 0 0.975136 0 0 0.111318 0 0.975288 0 0 0.11552 0.10942 0 0.975126 0 +H H30 1 0.95604722 0.70685612 0.24656890 1 0 0.095175 0 0.916343 0 0 0.110397 0 0.975139 0 0 0.111385 0 0.97536 0 0 0.115496 0.109548 0 0.975135 0 +H H31 1 0.45605825 0.29310327 0.25345369 1 0 0.095299 0 0.915998 0 0 0.110252 0 0.975028 0 0 0.111304 0 0.975176 0 0 0.115517 0.109402 0 0.97502 0 +H H32 1 0.95482023 0.17269870 0.79545855 1 0 0.081844 0 0.917532 0 0 0.096572 0 0.979576 0 0 0.097763 0 0.978545 0 0 0.108304 0.09559 0 0.980488 0 +H H33 1 0.45479395 0.82735464 0.70453946 1 0 0.082002 0 0.917124 0 0 0.096663 0 0.979262 0 0 0.097856 0 0.978241 0 0 0.108254 0.09567 0 0.980193 0 +H H34 1 0.04515304 0.82730624 0.20453901 1 0 0.081785 0 0.917535 0 0 0.096486 0 0.979658 0 0 0.097682 0 0.978623 0 0 0.108234 0.095502 0 0.980567 0 +H H35 1 0.54521420 0.17263192 0.29546573 1 0 0.081912 0 0.91709 0 0 0.096558 0 0.979212 0 0 0.097755 0 0.978188 0 0 0.108233 0.095566 0 0.98013 0 +H H36 1 0.88320072 0.01377462 0.57918156 1 0 0.115533 0 0.951862 0 0 0.127233 0 1.012521 0 0 0.129591 0 1.011753 0 0 0.116793 0.125556 0 1.013104 0 +H H37 1 0.38321153 0.98623162 0.92081704 1 0 0.115675 0 0.95179 0 0 0.127354 0 1.012463 0 0 0.12971 0 1.011696 0 0 0.116867 0.125674 0 1.013043 0 +H H38 1 0.11678468 0.98621998 0.42081221 1 0 0.11557 0 0.951958 0 0 0.127237 0 1.012662 0 0 0.129596 0 1.011895 0 0 0.116772 0.125553 0 1.013253 0 +H H39 1 0.61678600 0.01377236 0.07917973 1 0 0.115691 0 0.951821 0 0 0.127417 0 1.012443 0 0 0.129774 0 1.011673 0 0 0.116884 0.125738 0 1.01302 0 +H H40 1 0.05253199 0.04193065 0.66792748 1 0 0.121537 0 0.930703 0 0 0.132865 0 0.993563 0 0 0.135422 0 0.99192 0 0 0.117706 0.13097 0 0.994871 0 +H H41 1 0.55254008 0.95808444 0.83207606 1 0 0.121545 0 0.930591 0 0 0.132971 0 0.993342 0 0 0.135527 0 0.991695 0 0 0.117799 0.131056 0 0.994667 0 +H H42 1 0.94744583 0.95807138 0.33206584 1 0 0.121565 0 0.930592 0 0 0.132944 0 0.993414 0 0 0.135503 0 0.991771 0 0 0.117832 0.13106 0 0.994698 0 +H H43 1 0.44748323 0.04191198 0.16791621 1 0 0.121633 0 0.930637 0 0 0.133024 0 0.993421 0 0 0.135588 0 0.991765 0 0 0.117817 0.1311 0 0.994754 0 +H H44 1 0.92531997 0.59789521 0.78965852 1 0 0.437885 0 0.867273 0 0 0.402084 0 0.938724 0 0 0.413945 0 0.921619 0 0 0.291106 0.393733 0 0.950752 0 +H H45 1 0.42531247 0.40212821 0.71032914 1 0 0.437955 0 0.867212 0 0 0.402171 0 0.938625 0 0 0.414027 0 0.921524 0 0 0.291199 0.393821 0 0.950652 0 +H H46 1 0.07468817 0.40211152 0.21033691 1 0 0.437984 0 0.867153 0 0 0.402182 0 0.938613 0 0 0.414049 0 0.921497 0 0 0.291179 0.393833 0 0.950639 0 +H H47 1 0.57468354 0.59788517 0.28967124 1 0 0.437981 0 0.867104 0 0 0.402154 0 0.938578 0 0 0.414011 0 0.921473 0 0 0.291155 0.393807 0 0.950606 0 +H H48 1 0.82701051 0.66980664 0.88235885 1 0 0.436123 0 0.854114 0 0 0.407616 0 0.912272 0 0 0.418222 0 0.896774 0 0 0.300488 0.400089 0 0.923285 0 +H H49 1 0.32700454 0.33019602 0.61763705 1 0 0.436076 0 0.854207 0 0 0.40756 0 0.912383 0 0 0.418166 0 0.896886 0 0 0.300465 0.400036 0 0.92339 0 +H H50 1 0.17299763 0.33019539 0.11763447 1 0 0.436168 0 0.854062 0 0 0.407608 0 0.9123 0 0 0.418214 0 0.896801 0 0 0.300462 0.400085 0 0.923304 0 +H H51 1 0.67298693 0.66981004 0.38236749 1 0 0.436117 0 0.85414 0 0 0.407603 0 0.912313 0 0 0.418209 0 0.896814 0 0 0.300476 0.400078 0 0.92332 0 +H H52 1 0.18474201 0.92097643 0.02585117 1 0 0.424102 0 0.873852 0 0 0.391288 0 0.939889 0 0 0.402601 0 0.923607 0 0 0.291701 0.383287 0 0.951376 0 +H H53 1 0.68472061 0.07903259 0.47414795 1 0 0.424166 0 0.873729 0 0 0.391413 0 0.939703 0 0 0.40273 0 0.923415 0 0 0.291749 0.38341 0 0.951194 0 +H H54 1 0.81528888 0.07902771 0.97415116 1 0 0.424148 0 0.87374 0 0 0.391371 0 0.939779 0 0 0.402696 0 0.923477 0 0 0.291722 0.383367 0 0.951272 0 +H H55 1 0.31525721 0.92096781 0.52585369 1 0 0.424095 0 0.873765 0 0 0.391322 0 0.939814 0 0 0.402636 0 0.92353 0 0 0.291703 0.383318 0 0.951307 0 +H H56 1 0.97941238 0.85662901 0.98951516 1 0 0.420809 0 0.879385 0 0 0.387032 0 0.948578 0 0 0.398983 0 0.931233 0 0 0.290402 0.378579 0 0.960838 0 +H H57 1 0.47940657 0.14338075 0.51048979 1 0 0.420677 0 0.879631 0 0 0.386901 0 0.948783 0 0 0.398853 0 0.931437 0 0 0.290366 0.378448 0 0.961043 0 +H H58 1 0.02060032 0.14337340 0.01049178 1 0 0.420714 0 0.879535 0 0 0.386936 0 0.948709 0 0 0.398888 0 0.931363 0 0 0.290371 0.378488 0 0.960962 0 +H H59 1 0.52057580 0.85661879 0.48951414 1 0 0.420873 0 0.879325 0 0 0.387012 0 0.948617 0 0 0.398962 0 0.931271 0 0 0.290412 0.378561 0 0.960875 0 +C C60 1 0.35688597 0.47145309 0.87692057 1 0 0.685882 0 3.823332 0 0 0.635565 0 4.123835 0 0 0.668783 0 4.117554 0 0 0.214135 0.613027 0 4.127366 0 +C C61 1 0.85691899 0.52856447 0.62308040 1 0 0.686203 0 3.823265 0 0 0.635809 0 4.123856 0 0 0.669033 0 4.117562 0 0 0.214226 0.613269 0 4.127396 0 +C C62 1 0.64309034 0.52854856 0.12309238 1 0 0.685854 0 3.823867 0 0 0.635516 0 4.124428 0 0 0.668737 0 4.118145 0 0 0.214061 0.612985 0 4.12796 0 +C C63 1 0.14311645 0.47144646 0.37693182 1 0 0.685884 0 3.823422 0 0 0.63568 0 4.123689 0 0 0.668898 0 4.117402 0 0 0.214215 0.613144 0 4.127229 0 +C C64 1 0.42361041 0.34803672 0.88999722 1 0 -0.167162 0 3.64991 0 0 -0.226768 0 3.900859 0 0 -0.227422 0 3.906257 0 0 -0.061036 -0.226174 0 3.897082 0 +C C65 1 0.92359676 0.65196528 0.60998886 1 0 -0.167147 0 3.64949 0 0 -0.226766 0 3.900536 0 0 -0.227431 0 3.90594 0 0 -0.061016 -0.226169 0 3.89676 0 +C C66 1 0.57638105 0.65195520 0.11000036 1 0 -0.16715 0 3.649576 0 0 -0.226728 0 3.900685 0 0 -0.227399 0 3.906115 0 0 -0.061023 -0.226135 0 3.896902 0 +C C67 1 0.07643110 0.34802474 0.39000713 1 0 -0.166986 0 3.649577 0 0 -0.226572 0 3.90053 0 0 -0.227219 0 3.905931 0 0 -0.061049 -0.225973 0 3.896742 0 +C C68 1 0.49650388 0.17464991 0.76412891 1 0 0.518653 0 3.818681 0 0 0.467404 0 4.120805 0 0 0.496668 0 4.120078 0 0 0.234526 0.447757 0 4.120665 0 +C C69 1 0.99648289 0.82538107 0.73587288 1 0 0.518359 0 3.819574 0 0 0.467333 0 4.121214 0 0 0.496588 0 4.12049 0 0 0.23448 0.447694 0 4.121072 0 +C C70 1 0.50349365 0.82535513 0.23587236 1 0 0.518625 0 3.818744 0 0 0.467361 0 4.121071 0 0 0.496621 0 4.120338 0 0 0.234417 0.447715 0 4.120923 0 +C C71 1 0.00352980 0.17461541 0.26412187 1 0 0.518528 0 3.81907 0 0 0.467411 0 4.120836 0 0 0.496676 0 4.120113 0 0 0.234652 0.447773 0 4.12069 0 +C C72 1 0.63937012 0.10577916 0.69398325 1 0 -0.176008 0 3.653791 0 0 -0.230537 0 3.905456 0 0 -0.232077 0 3.912298 0 0 -0.077489 -0.229641 0 3.901067 0 +C C73 1 0.13937198 0.89422924 0.80602581 1 0 -0.176009 0 3.653744 0 0 -0.230692 0 3.905124 0 0 -0.23224 0 3.911967 0 0 -0.077448 -0.2298 0 3.900745 0 +C C74 1 0.36060012 0.89421853 0.30602095 1 0 -0.176115 0 3.653985 0 0 -0.230675 0 3.905394 0 0 -0.232203 0 3.912232 0 0 -0.077393 -0.229775 0 3.900996 0 +C C75 1 0.86061948 0.10576908 0.19396805 1 0 -0.176183 0 3.65392 0 0 -0.230781 0 3.905252 0 0 -0.23237 0 3.912131 0 0 -0.077403 -0.22989 0 3.900878 0 +C C76 1 0.76052022 0.33485122 0.81984883 1 0 -0.019047 0 3.646912 0 0 -0.082979 0 3.908427 0 0 -0.0789 0 3.918994 0 0 -0.060938 -0.085643 0 3.9012 0 +C C77 1 0.26052173 0.66516904 0.68013650 1 0 -0.019415 0 3.646801 0 0 -0.083382 0 3.908189 0 0 -0.079295 0 3.91878 0 0 -0.060878 -0.086038 0 3.900942 0 +C C78 1 0.23945609 0.66513975 0.18014795 1 0 -0.018824 0 3.646395 0 0 -0.082784 0 3.908111 0 0 -0.078699 0 3.918682 0 0 -0.060831 -0.085472 0 3.900914 0 +C C79 1 0.73949703 0.33482753 0.31986134 1 0 -0.019256 0 3.64644 0 0 -0.083091 0 3.907681 0 0 -0.079013 0 3.918271 0 0 -0.060728 -0.085786 0 3.9005 0 +C C80 1 0.90799683 0.24315720 0.76396385 1 0 -0.032074 0 3.623674 0 0 -0.089192 0 3.887321 0 0 -0.08623 0 3.89838 0 0 -0.069686 -0.091032 0 3.879679 0 +C C81 1 0.40799168 0.75687476 0.73602763 1 0 -0.031956 0 3.623202 0 0 -0.089054 0 3.886488 0 0 -0.086151 0 3.897556 0 0 -0.069505 -0.090886 0 3.878831 0 +C C82 1 0.09197947 0.75684403 0.23603425 1 0 -0.031735 0 3.623003 0 0 -0.089053 0 3.886671 0 0 -0.086095 0 3.897724 0 0 -0.069561 -0.090885 0 3.879037 0 +C C83 1 0.59201192 0.24311073 0.26397243 1 0 -0.032054 0 3.62295 0 0 -0.089006 0 3.886025 0 0 -0.0861 0 3.897088 0 0 -0.06949 -0.090823 0 3.878379 0 +C C84 1 0.96669725 0.08676815 0.62708090 1 0 -0.205642 0 3.64312 0 0 -0.258252 0 3.893244 0 0 -0.260673 0 3.901373 0 0 -0.080784 -0.256559 0 3.887616 0 +C C85 1 0.46669825 0.91324421 0.87291574 1 0 -0.205805 0 3.643344 0 0 -0.258717 0 3.893337 0 0 -0.261141 0 3.901456 0 0 -0.080953 -0.256988 0 3.887694 0 +C C86 1 0.03328512 0.91323862 0.37291578 1 0 -0.205733 0 3.643191 0 0 -0.258508 0 3.8932 0 0 -0.260944 0 3.901338 0 0 -0.080854 -0.256809 0 3.887544 0 +C C87 1 0.53331445 0.08674859 0.12708015 1 0 -0.20592 0 3.643594 0 0 -0.258809 0 3.893686 0 0 -0.261241 0 3.901804 0 0 -0.081003 -0.257078 0 3.888037 0 +C C88 1 0.11718108 0.14611654 0.58005298 1 0 0.694548 0 3.850147 0 0 0.63739 0 4.162544 0 0 0.670518 0 4.155291 0 0 0.214384 0.614891 0 4.166762 0 +C C89 1 0.61718105 0.85390174 0.91994100 1 0 0.694893 0 3.849991 0 0 0.637929 0 4.162081 0 0 0.671062 0 4.154815 0 0 0.214767 0.615426 0 4.166308 0 +C C90 1 0.88282100 0.85389137 0.41995129 1 0 0.694834 0 3.849713 0 0 0.637656 0 4.162164 0 0 0.670785 0 4.154903 0 0 0.214563 0.615158 0 4.16639 0 +C C91 1 0.38285439 0.14609854 0.08005630 1 0 0.694884 0 3.849936 0 0 0.637563 0 4.16248 0 0 0.670683 0 4.155227 0 0 0.214561 0.615074 0 4.166695 0 +N N92 1 0.56192041 0.27844094 0.82391564 1 0 -0.183718 0 3.432015 0 0 -0.097437 0 3.665099 0 0 -0.117467 0 3.686759 0 0 -0.278026 -0.083826 0 3.649814 0 +N N93 1 0.06192774 0.72158675 0.67607501 1 0 -0.184007 0 3.431274 0 0 -0.097504 0 3.663984 0 0 -0.117536 0 3.685639 0 0 -0.278299 -0.083897 0 3.648701 0 +N N94 1 0.43805589 0.72155571 0.17608467 1 0 -0.183898 0 3.431321 0 0 -0.097837 0 3.664797 0 0 -0.117867 0 3.686458 0 0 -0.278181 -0.084218 0 3.649517 0 +N N95 1 0.93809102 0.27840905 0.32392822 1 0 -0.184234 0 3.431258 0 0 -0.097723 0 3.663944 0 0 -0.117755 0 3.685595 0 0 -0.278435 -0.084112 0 3.648673 0 +N N96 1 0.81806962 0.17723488 0.67894312 1 0 -0.201549 0 3.277704 0 0 -0.103882 0 3.522056 0 0 -0.122026 0 3.542516 0 0 -0.334951 -0.0914 0 3.507652 0 +N N97 1 0.31808821 0.82278182 0.82105528 1 0 -0.201859 0 3.278628 0 0 -0.103421 0 3.521956 0 0 -0.121558 0 3.542442 0 0 -0.334971 -0.090946 0 3.507539 0 +N N98 1 0.18190062 0.82277501 0.32106521 1 0 -0.201839 0 3.278287 0 0 -0.103499 0 3.521741 0 0 -0.12163 0 3.54219 0 0 -0.335034 -0.091028 0 3.507338 0 +N N99 1 0.68190780 0.17720728 0.17894115 1 0 -0.201703 0 3.27882 0 0 -0.103322 0 3.522197 0 0 -0.121451 0 3.542694 0 0 -0.33502 -0.090844 0 3.50777 0 +O O100 1 0.28862942 0.55398871 0.94321221 1 0 -0.622929 0 2.000783 0 0 -0.551932 0 2.247891 0 0 -0.581311 0 2.235899 0 0 -0.316095 -0.531688 0 2.255579 0 +O O101 1 0.78864980 0.44602035 0.55677511 1 0 -0.623291 0 2.000163 0 0 -0.55225 0 2.247277 0 0 -0.581636 0 2.235286 0 0 -0.316291 -0.531999 0 2.254959 0 +O O102 1 0.71137873 0.44601261 0.05678898 1 0 -0.623068 0 2.000498 0 0 -0.55212 0 2.247672 0 0 -0.581506 0 2.235684 0 0 -0.316183 -0.531861 0 2.255346 0 +O O103 1 0.21136593 0.55397735 0.44322971 1 0 -0.622885 0 2.000494 0 0 -0.551966 0 2.24759 0 0 -0.581344 0 2.235596 0 0 -0.31612 -0.531718 0 2.255274 0 +O O104 1 0.37042907 0.49174035 0.80430250 1 0 -0.6418 0 1.99382 0 0 -0.57903 0 2.225213 0 0 -0.60552 0 2.214753 0 0 -0.307335 -0.560718 0 2.231942 0 +O O105 1 0.87046725 0.50826835 0.69568284 1 0 -0.641687 0 1.994381 0 0 -0.578881 0 2.225848 0 0 -0.605371 0 2.215376 0 0 -0.307215 -0.56057 0 2.232585 0 +O O106 1 0.62958059 0.50826843 0.19569947 1 0 -0.641639 0 1.994544 0 0 -0.578795 0 2.225906 0 0 -0.605273 0 2.215438 0 0 -0.307143 -0.560489 0 2.232642 0 +O O107 1 0.12953938 0.49173486 0.30431932 1 0 -0.641883 0 1.994173 0 0 -0.579082 0 2.225493 0 0 -0.605578 0 2.215021 0 0 -0.307348 -0.56077 0 2.232231 0 +O O108 1 0.08312696 0.25652855 0.57685065 1 0 -0.642297 0 1.984063 0 0 -0.577281 0 2.222988 0 0 -0.603468 0 2.211377 0 0 -0.306832 -0.559027 0 2.230407 0 +O O109 1 0.58315880 0.74349054 0.92316700 1 0 -0.642659 0 1.983858 0 0 -0.577781 0 2.222774 0 0 -0.60398 0 2.211167 0 0 -0.307181 -0.55952 0 2.230196 0 +O O110 1 0.91688118 0.74347282 0.42315239 1 0 -0.642536 0 1.983887 0 0 -0.577559 0 2.222913 0 0 -0.603748 0 2.211294 0 0 -0.307001 -0.5593 0 2.230337 0 +O O111 1 0.41684632 0.25651108 0.07684471 1 0 -0.642708 0 1.98427 0 0 -0.577547 0 2.223135 0 0 -0.603741 0 2.211538 0 0 -0.307027 -0.559292 0 2.230557 0 +O O112 1 0.26915252 0.08017709 0.54542533 1 0 -0.658323 0 2.021122 0 0 -0.586418 0 2.239079 0 0 -0.614212 0 2.229208 0 0 -0.310687 -0.567036 0 2.245424 0 +O O113 1 0.76915832 0.91982585 0.95457287 1 0 -0.658333 0 2.021205 0 0 -0.586542 0 2.239147 0 0 -0.614337 0 2.229253 0 0 -0.310769 -0.567159 0 2.245497 0 +O O114 1 0.73085714 0.91982393 0.45456534 1 0 -0.658378 0 2.021175 0 0 -0.586441 0 2.23915 0 0 -0.614222 0 2.229259 0 0 -0.310719 -0.567064 0 2.245499 0 +O O115 1 0.23086650 0.08017915 0.04542717 1 0 -0.658451 0 2.02101 0 0 -0.586335 0 2.238838 0 0 -0.614127 0 2.228973 0 0 -0.310727 -0.566989 0 2.245213 0 +O O116 1 0.32446906 0.12899311 0.76630280 1 0 -0.574754 0 1.980072 0 0 -0.536909 0 2.223718 0 0 -0.559208 0 2.217393 0 0 -0.311237 -0.521438 0 2.227391 0 +O O117 1 0.82448313 0.87100056 0.73370368 1 0 -0.574229 0 1.981633 0 0 -0.53652 0 2.22509 0 0 -0.558836 0 2.218833 0 0 -0.310982 -0.521056 0 2.228758 0 +O O118 1 0.67550876 0.87099056 0.23369877 1 0 -0.574551 0 1.980737 0 0 -0.536648 0 2.224373 0 0 -0.558976 0 2.218116 0 0 -0.311054 -0.521184 0 2.228044 0 +O O119 1 0.17553259 0.12900157 0.26629335 1 0 -0.574218 0 1.981432 0 0 -0.536516 0 2.224969 0 0 -0.558828 0 2.218706 0 0 -0.311065 -0.521054 0 2.228633 0 +O O120 1 0.95593865 0.64739282 0.85084574 1 0 -0.861436 0 1.905993 0 0 -0.793798 0 2.119283 0 0 -0.815822 0 2.08275 0 0 -0.58431 -0.778348 0 2.144613 0 +O O121 1 0.45593479 0.35265283 0.64914345 1 0 -0.861506 0 1.906036 0 0 -0.793879 0 2.119289 0 0 -0.815908 0 2.082784 0 0 -0.584421 -0.778431 0 2.144622 0 +O O122 1 0.04407253 0.35262877 0.14914941 1 0 -0.861515 0 1.905901 0 0 -0.793831 0 2.119166 0 0 -0.815877 0 2.08266 0 0 -0.584331 -0.778378 0 2.144495 0 +O O123 1 0.54405668 0.64737268 0.35085859 1 0 -0.861558 0 1.905908 0 0 -0.79388 0 2.1192 0 0 -0.815915 0 2.082712 0 0 -0.584365 -0.778434 0 2.144528 0 +O O124 1 0.12048682 0.83668766 0.00462253 1 0 -0.811042 0 1.858364 0 0 -0.742725 0 2.055396 0 0 -0.764802 0 2.01873 0 0 -0.574594 -0.727226 0 2.08087 0 +O O125 1 0.62046662 0.16332162 0.49537695 1 0 -0.810999 0 1.85846 0 0 -0.742751 0 2.055399 0 0 -0.764828 0 2.018723 0 0 -0.574595 -0.727253 0 2.080879 0 +O O126 1 0.87953194 0.16332022 0.99538051 1 0 -0.811018 0 1.858327 0 0 -0.742769 0 2.055383 0 0 -0.764836 0 2.018672 0 0 -0.574586 -0.727267 0 2.080854 0 +O O127 1 0.37951120 0.83668160 0.50462583 1 0 -0.811087 0 1.858282 0 0 -0.742714 0 2.055359 0 0 -0.764789 0 2.01869 0 0 -0.574568 -0.727214 0 2.080836 0 diff --git a/qmof_database/relaxed_structures/qmof-c07a718.cif b/qmof_database/relaxed_structures/qmof-c07a718.cif new file mode 100644 index 0000000000000000000000000000000000000000..4b4d31f5d16b32366857edfd91c7c14463164d41 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c07a718.cif @@ -0,0 +1,85 @@ +# generated using pymatgen +data_ZnSiH16C24(N2F3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.77626944 +_cell_length_b 13.99982021 +_cell_length_c 13.99996450 +_cell_angle_alpha 90.00023534 +_cell_angle_beta 90.00074588 +_cell_angle_gamma 89.99978957 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnSiH16C24(N2F3)2 +_chemical_formula_sum 'Zn1 Si1 H16 C24 N4 F6' +_cell_volume 1524.12537157 +_cell_formula_units_Z 1 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.50003425 0.49999412 0.49999985 1 1.365007 0 0.704618 0.736079 0 2.329935 0 +Si Si1 1 0.00001814 0.49999959 0.49999872 1 3.167627 0 0.259686 1.71523 0 3.95064 0 +H H2 1 0.23276027 0.66224788 0.49995848 1 0.181453 0 0.11796 0.102958 0 1.041937 0 +H H3 1 0.22146117 0.83943945 0.49999309 1 0.093267 0 0.115295 0.12427 0 0.98168 0 +H H4 1 0.77851363 0.83945750 0.49999157 1 0.093635 0 0.115137 0.124063 0 0.981803 0 +H H5 1 0.76723764 0.66226166 0.49994830 1 0.181496 0 0.118016 0.102996 0 1.041953 0 +H H6 1 0.22148415 0.16056502 0.49995884 1 0.093764 0 0.115165 0.124161 0 0.981529 0 +H H7 1 0.23282315 0.33775586 0.49998425 1 0.181922 0 0.118071 0.103188 0 1.041953 0 +H H8 1 0.76729923 0.33770964 0.50019121 1 0.181178 0 0.117963 0.102987 0 1.041798 0 +H H9 1 0.77853532 0.16051449 0.50014803 1 0.093361 0 0.115161 0.124004 0 0.98161 0 +H H10 1 0.23277301 0.50004756 0.66225070 1 0.181549 0 0.118024 0.103016 0 1.04189 0 +H H11 1 0.22146372 0.50000722 0.83944254 1 0.093229 0 0.115267 0.124224 0 0.981726 0 +H H12 1 0.77851617 0.50001026 0.83947244 1 0.093498 0 0.115101 0.123992 0 0.981865 0 +H H13 1 0.76724652 0.50005563 0.66227552 1 0.181551 0 0.118054 0.103011 0 1.042005 0 +H H14 1 0.22147389 0.50004583 0.16056582 1 0.093183 0 0.115196 0.124185 0 0.981602 0 +H H15 1 0.23281813 0.50002261 0.33775488 1 0.181855 0 0.118073 0.103113 0 1.042078 0 +H H16 1 0.76728264 0.49981424 0.33771470 1 0.181228 0 0.118006 0.103054 0 1.041805 0 +H H17 1 0.77851992 0.49985673 0.16052072 1 0.093719 0 0.115145 0.123989 0 0.981693 0 +C C18 1 0.35090804 0.70397616 0.49995472 1 0.505015 0 0.052324 0.10179 0 3.916575 0 +C C19 1 0.34522887 0.80309673 0.49997633 1 -0.004099 0 -0.07298 -0.166025 0 3.90421 0 +C C20 1 0.49997898 0.85536225 0.49997843 1 0.017362 0 0.017498 0.167925 0 4.120565 0 +C C21 1 0.65475261 0.80310358 0.49997461 1 -0.003647 0 -0.072692 -0.165553 0 3.904 0 +C C22 1 0.64909472 0.70398374 0.49995081 1 0.505044 0 0.052167 0.101535 0 3.916912 0 +C C23 1 0.49997605 0.95643426 0.49997650 1 -0.108051 0 -0.031791 -0.094053 0 4.089755 0 +C C24 1 0.49998443 0.04355826 0.49999962 1 -0.34355 0 -0.031987 -0.093849 0 4.089478 0 +C C25 1 0.50000851 0.14463098 0.50004340 1 0.017032 0 0.017348 0.167539 0 4.120447 0 +C C26 1 0.34525674 0.19690680 0.50001508 1 -0.003451 0 -0.0727 -0.1657 0 3.90389 0 +C C27 1 0.35095064 0.29602521 0.50004245 1 0.504977 0 0.052155 0.101583 0 3.916756 0 +C C28 1 0.64914889 0.29599850 0.50017355 1 0.506034 0 0.052332 0.101815 0 3.91671 0 +C C29 1 0.65477791 0.19688008 0.50013122 1 -0.004659 0 -0.072693 -0.165528 0 3.903922 0 +C C30 1 0.35091240 0.50005253 0.70398196 1 0.505067 0 0.052278 0.101756 0 3.916646 0 +C C31 1 0.34522958 0.50002703 0.80310076 1 -0.004091 0 -0.072911 -0.16591 0 3.904278 0 +C C32 1 0.49998048 0.50001699 0.85536789 1 0.017387 0 0.017358 0.167594 0 4.120547 0 +C C33 1 0.65475590 0.50002888 0.80311261 1 -0.003913 0 -0.072656 -0.165416 0 3.904053 0 +C C34 1 0.64909908 0.50005654 0.70399448 1 0.505131 0 0.05214 0.101452 0 3.917199 0 +C C35 1 0.49996622 0.50000148 0.95643957 1 -0.343729 0 -0.031844 -0.093898 0 4.08909 0 +C C36 1 0.49996983 0.49998675 0.04356226 1 -0.107959 0 -0.031778 -0.093788 0 4.08912 0 +C C37 1 0.49999929 0.49995910 0.14463252 1 0.017591 0 0.017363 0.167607 0 4.120655 0 +C C38 1 0.34524703 0.49999364 0.19690708 1 -0.003639 0 -0.072772 -0.165766 0 3.904066 0 +C C39 1 0.35094113 0.49996527 0.29602449 1 0.504918 0 0.052231 0.101719 0 3.916883 0 +C C40 1 0.64913424 0.49983355 0.29600273 1 0.506017 0 0.052413 0.10185 0 3.91673 0 +C C41 1 0.65476819 0.49987692 0.19688393 1 -0.004723 0 -0.072782 -0.165639 0 3.90398 0 +N N42 1 0.50000284 0.65472253 0.49994588 1 -1.240623 0 -0.313686 -0.226061 0 3.499179 0 +N N43 1 0.50005924 0.34526713 0.50010524 1 -1.241368 0 -0.31373 -0.226324 0 3.499131 0 +N N44 1 0.50001160 0.50005944 0.65473167 1 -1.240374 0 -0.313731 -0.226036 0 3.499219 0 +N N45 1 0.50004790 0.49990094 0.34526945 1 -1.241399 0 -0.313823 -0.22638 0 3.499155 0 +F F46 1 0.22663452 0.49999509 0.50000098 1 -0.825778 0 -0.193259 -0.494884 0 1.342874 0 +F F47 1 0.77340570 0.49999743 0.49999585 1 -0.826205 0 -0.193172 -0.49469 0 1.342669 0 +F F48 1 0.00001813 0.58589266 0.41409082 1 -0.823215 0 -0.24165 -0.539285 0 1.086539 0 +F F49 1 0.00001558 0.41411009 0.58591377 1 -0.823195 0 -0.241638 -0.539316 0 1.086613 0 +F F50 1 0.00001754 0.58590873 0.58589269 1 -0.823198 0 -0.241659 -0.539288 0 1.086563 0 +F F51 1 0.00002517 0.41408545 0.41411047 1 -0.823229 0 -0.241614 -0.539296 0 1.08659 0 diff --git a/qmof_database/relaxed_structures/qmof-c398d5c.cif b/qmof_database/relaxed_structures/qmof-c398d5c.cif new file mode 100644 index 0000000000000000000000000000000000000000..41729709520d780f511ba6e05744222f6a6057a2 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c398d5c.cif @@ -0,0 +1,159 @@ +# generated using pymatgen +data_ErCdH7C5SN2O11 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.49328902 +_cell_length_b 10.48908192 +_cell_length_c 13.82953881 +_cell_angle_alpha 89.99993000 +_cell_angle_beta 102.07930280 +_cell_angle_gamma 90.00008217 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ErCdH7C5SN2O11 +_chemical_formula_sum 'Er4 Cd4 H28 C20 S4 N8 O44' +_cell_volume 1204.75092374 +_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 +Er Er0 1 0.93209360 0.89577379 0.10777798 1 0 2.347676 0 1.54811 0 0 2.288412 0 1.850261 0 0 2.333908 0 1.811838 0 0 1.522359 2.255759 0 1.877168 0 +Er Er1 1 0.06792135 0.39577029 0.39222453 1 0 2.34772 0 1.548164 0 0 2.288479 0 1.850313 0 0 2.333976 0 1.811883 0 0 1.522455 2.255825 0 1.87722 0 +Er Er2 1 0.06791215 0.10422862 0.89221954 1 0 2.347666 0 1.548048 0 0 2.288419 0 1.850189 0 0 2.333919 0 1.811764 0 0 1.522348 2.255761 0 1.877093 0 +Er Er3 1 0.93207479 0.60422735 0.60777972 1 0 2.34772 0 1.548191 0 0 2.288466 0 1.850346 0 0 2.33396 0 1.811918 0 0 1.522423 2.255805 0 1.877257 0 +Cd Cd4 1 0.62624993 0.48425235 0.13409390 1 0 1.206943 0 1.650873 0 0 1.011385 0 2.100196 0 0 1.065931 0 2.047756 0 0 0.814404 0.971902 0 2.136458 0 +Cd Cd5 1 0.37375313 0.98424525 0.36591064 1 0 1.206956 0 1.65095 0 0 1.011394 0 2.100257 0 0 1.065931 0 2.047819 0 0 0.814418 0.971908 0 2.136519 0 +Cd Cd6 1 0.37374258 0.51575482 0.86590338 1 0 1.207013 0 1.650925 0 0 1.011463 0 2.100228 0 0 1.065991 0 2.047791 0 0 0.814473 0.971979 0 2.136491 0 +Cd Cd7 1 0.62625022 0.01576002 0.63408947 1 0 1.206962 0 1.651023 0 0 1.011423 0 2.100314 0 0 1.065961 0 2.047875 0 0 0.814438 0.971942 0 2.136575 0 +H H8 1 0.63055497 0.26030408 0.33869256 1 0 0.096989 0 0.954344 0 0 0.103056 0 1.020697 0 0 0.105799 0 1.017333 0 0 0.130564 0.10098 0 1.023293 0 +H H9 1 0.36945016 0.76031257 0.16131461 1 0 0.096989 0 0.954341 0 0 0.103095 0 1.02064 0 0 0.10581 0 1.017312 0 0 0.130577 0.10102 0 1.023236 0 +H H10 1 0.36944958 0.73969928 0.66130481 1 0 0.097032 0 0.954476 0 0 0.103139 0 1.020767 0 0 0.105858 0 1.017436 0 0 0.13058 0.101061 0 1.023366 0 +H H11 1 0.63055318 0.23969747 0.83868188 1 0 0.096941 0 0.954445 0 0 0.103085 0 1.020694 0 0 0.105773 0 1.0174 0 0 0.130582 0.101027 0 1.023269 0 +H H12 1 0.98784757 0.89646101 0.33031359 1 0 0.444153 0 0.845013 0 0 0.4158 0 0.903272 0 0 0.42602 0 0.888319 0 0 0.305846 0.408599 0 0.91382 0 +H H13 1 0.01215415 0.39646164 0.16969086 1 0 0.444186 0 0.844953 0 0 0.415853 0 0.903178 0 0 0.426071 0 0.888229 0 0 0.305891 0.408651 0 0.913728 0 +H H14 1 0.01217503 0.10353663 0.66968680 1 0 0.44411 0 0.845055 0 0 0.415754 0 0.903331 0 0 0.425973 0 0.888375 0 0 0.305857 0.408554 0 0.913875 0 +H H15 1 0.98782031 0.60353124 0.83030702 1 0 0.443969 0 0.845209 0 0 0.415611 0 0.903496 0 0 0.425819 0 0.888551 0 0 0.305798 0.408404 0 0.914053 0 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0 0 0.324206 0.425825 0 0.867564 0 +H H23 1 0.02251221 0.86142470 0.66392455 1 0 0.45329 0 0.80094 0 0 0.432837 0 0.85875 0 0 0.442274 0 0.846097 0 0 0.32428 0.425935 0 0.867475 0 +H H24 1 0.05308943 0.68863109 0.27213502 1 0 0.453899 0 0.844539 0 0 0.421838 0 0.90936 0 0 0.432382 0 0.89399 0 0 0.304157 0.414389 0 0.920206 0 +H H25 1 0.94691436 0.18862792 0.22786770 1 0 0.453951 0 0.844473 0 0 0.421896 0 0.909283 0 0 0.432447 0 0.893905 0 0 0.304197 0.41445 0 0.920125 0 +H H26 1 0.94691029 0.31137036 0.72786245 1 0 0.453954 0 0.844519 0 0 0.421873 0 0.909363 0 0 0.432417 0 0.893993 0 0 0.304148 0.414421 0 0.920213 0 +H H27 1 0.05308297 0.81137258 0.77213309 1 0 0.453992 0 0.844423 0 0 0.42194 0 0.909229 0 0 0.432489 0 0.893855 0 0 0.304197 0.414493 0 0.920073 0 +H H28 1 0.55936171 0.88612166 0.06966651 1 0 0.452131 0 0.829564 0 0 0.424904 0 0.886746 0 0 0.433749 0 0.873866 0 0 0.309936 0.418648 0 0.895853 0 +H H29 1 0.44063877 0.38612901 0.43033128 1 0 0.451994 0 0.829763 0 0 0.424793 0 0.886876 0 0 0.433636 0 0.874001 0 0 0.309896 0.418538 0 0.895981 0 +H H30 1 0.44064887 0.11387026 0.93033741 1 0 0.452143 0 0.829566 0 0 0.42491 0 0.886742 0 0 0.433756 0 0.87386 0 0 0.309947 0.418653 0 0.89585 0 +H H31 1 0.55934894 0.61385814 0.56967117 1 0 0.452126 0 0.829584 0 0 0.424904 0 0.88674 0 0 0.433747 0 0.873864 0 0 0.309923 0.418646 0 0.895851 0 +H H32 1 0.62520826 0.02745455 0.08253236 1 0 0.436513 0 0.852384 0 0 0.406259 0 0.918381 0 0 0.416186 0 0.903783 0 0 0.305208 0.399231 0 0.928714 0 +H H33 1 0.37479528 0.52746643 0.41747120 1 0 0.436424 0 0.852671 0 0 0.406188 0 0.91851 0 0 0.416115 0 0.903913 0 0 0.305157 0.399161 0 0.928839 0 +H H34 1 0.37480113 0.97253642 0.91747358 1 0 0.436418 0 0.85274 0 0 0.406195 0 0.918514 0 0 0.41612 0 0.903919 0 0 0.305168 0.399169 0 0.928841 0 +H H35 1 0.62519242 0.47252073 0.58252981 1 0 0.436418 0 0.852537 0 0 0.406124 0 0.918601 0 0 0.416049 0 0.904006 0 0 0.305113 0.399086 0 0.928939 0 +C C36 1 0.53386268 0.24294698 0.27510840 1 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1 0.33345596 0.34736463 0.67550823 1 0 0.001308 0 3.7606 0 0 -0.004273 0 4.011804 0 0 -0.007336 0 4.032398 0 0 0.074078 -0.002441 0 3.9981 0 +C C44 1 0.37791023 0.26199825 0.12933838 1 0 -0.016007 0 3.766878 0 0 -0.022623 0 4.022602 0 0 -0.023778 0 4.041975 0 0 0.072188 -0.022061 0 4.009649 0 +C C45 1 0.62209008 0.76200191 0.37066672 1 0 -0.015858 0 3.766456 0 0 -0.02248 0 4.02228 0 0 -0.023632 0 4.04165 0 0 0.072277 -0.021921 0 4.009326 0 +C C46 1 0.62209433 0.73800892 0.87066260 1 0 -0.015961 0 3.766655 0 0 -0.022621 0 4.022448 0 0 -0.023769 0 4.04182 0 0 0.07224 -0.022062 0 4.009496 0 +C C47 1 0.37791568 0.23800336 0.62933369 1 0 -0.015782 0 3.76636 0 0 -0.022509 0 4.022334 0 0 -0.023663 0 4.041711 0 0 0.07219 -0.02195 0 4.009378 0 +C C48 1 0.21224614 0.05480461 0.14393392 1 0 0.690861 0 3.894382 0 0 0.642294 0 4.191025 0 0 0.679141 0 4.17748 0 0 0.214667 0.617236 0 4.1997 0 +C C49 1 0.78776346 0.55480752 0.35606966 1 0 0.690977 0 3.89424 0 0 0.642465 0 4.190818 0 0 0.679305 0 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0 0 -0.604756 0 2.335207 0 0 -0.325103 -0.551494 0 2.360592 0 +O O83 1 0.37786814 0.06760913 0.51956894 1 0 -0.656135 0 2.087414 0 0 -0.573413 0 2.350537 0 0 -0.604815 0 2.335202 0 0 -0.325165 -0.551546 0 2.360583 0 +O O84 1 0.62799560 0.18770219 0.01453756 1 0 -0.742689 0 1.939235 0 0 -0.683259 0 2.181216 0 0 -0.706185 0 2.165292 0 0 -0.344751 -0.667142 0 2.191777 0 +O O85 1 0.37200700 0.68770918 0.48546863 1 0 -0.742667 0 1.938904 0 0 -0.683304 0 2.18095 0 0 -0.706234 0 2.165038 0 0 -0.344797 -0.667181 0 2.191485 0 +O O86 1 0.37201375 0.81229164 0.98545752 1 0 -0.742541 0 1.938935 0 0 -0.683198 0 2.181018 0 0 -0.706131 0 2.165108 0 0 -0.344748 -0.667084 0 2.191549 0 +O O87 1 0.62799277 0.31228274 0.51454115 1 0 -0.742571 0 1.938991 0 0 -0.683206 0 2.181065 0 0 -0.706118 0 2.165114 0 0 -0.344789 -0.667099 0 2.191611 0 +O O88 1 0.82673818 0.34594201 0.09506652 1 0 -0.742601 0 1.976153 0 0 -0.667128 0 2.233783 0 0 -0.691769 0 2.212206 0 0 -0.352028 -0.649738 0 2.248333 0 +O O89 1 0.17323938 0.84594129 0.40493634 1 0 -0.742573 0 1.976101 0 0 -0.667034 0 2.233656 0 0 -0.69167 0 2.212081 0 0 -0.352008 -0.649642 0 2.2482 0 +O O90 1 0.17324348 0.65405944 0.90492649 1 0 -0.742489 0 1.976166 0 0 -0.666983 0 2.233773 0 0 -0.691588 0 2.212174 0 0 -0.351906 -0.649592 0 2.248324 0 +O O91 1 0.82676760 0.15405826 0.59506929 1 0 -0.74256 0 1.976153 0 0 -0.667036 0 2.233729 0 0 -0.691677 0 2.212153 0 0 -0.352014 -0.649647 0 2.248275 0 +O O92 1 0.87976200 0.12101862 0.11925277 1 0 -0.843512 0 2.090386 0 0 -0.780393 0 2.341408 0 0 -0.804411 0 2.325834 0 0 -0.40593 -0.763556 0 2.351861 0 +O O93 1 0.12022964 0.62100453 0.38074775 1 0 -0.843543 0 2.090289 0 0 -0.780458 0 2.34134 0 0 -0.804438 0 2.325735 0 0 -0.405942 -0.7636 0 2.351773 0 +O O94 1 0.12024252 0.87899046 0.88074026 1 0 -0.843521 0 2.090151 0 0 -0.780419 0 2.341204 0 0 -0.804453 0 2.325654 0 0 -0.405999 -0.763571 0 2.351645 0 +O O95 1 0.87976289 0.37899216 0.61925677 1 0 -0.84355 0 2.090204 0 0 -0.780414 0 2.341205 0 0 -0.804435 0 2.325636 0 0 -0.405975 -0.763559 0 2.351638 0 +O O96 1 0.87902168 0.22071968 0.95837988 1 0 -0.811235 0 2.054993 0 0 -0.768892 0 2.328697 0 0 -0.790818 0 2.309713 0 0 -0.415959 -0.753324 0 2.341417 0 +O O97 1 0.12096910 0.72070711 0.54163205 1 0 -0.811145 0 2.05472 0 0 -0.76884 0 2.328484 0 0 -0.790768 0 2.3095 0 0 -0.415886 -0.753274 0 2.341202 0 +O O98 1 0.12098528 0.77929321 0.04162069 1 0 -0.811269 0 2.055304 0 0 -0.768873 0 2.328983 0 0 -0.790797 0 2.310004 0 0 -0.415912 -0.753301 0 2.341694 0 +O O99 1 0.87902585 0.27929529 0.45837566 1 0 -0.811368 0 2.055096 0 0 -0.768997 0 2.328793 0 0 -0.790931 0 2.309818 0 0 -0.41599 -0.753429 0 2.341511 0 +O O100 1 0.90144521 0.93605074 0.27924917 1 0 -0.86891 0 1.852549 0 0 -0.825978 0 2.032555 0 0 -0.844235 0 2.004049 0 0 -0.603351 -0.813111 0 2.052635 0 +O O101 1 0.09856015 0.43605901 0.22074847 1 0 -0.869034 0 1.852366 0 0 -0.826044 0 2.032507 0 0 -0.844304 0 2.004001 0 0 -0.603405 -0.813186 0 2.052582 0 +O O102 1 0.09857498 0.06394880 0.72075018 1 0 -0.868875 0 1.852546 0 0 -0.825874 0 2.032592 0 0 -0.844126 0 2.004093 0 0 -0.603352 -0.813012 0 2.052662 0 +O O103 1 0.90142152 0.56393101 0.77924743 1 0 -0.868622 0 1.852829 0 0 -0.825596 0 2.032845 0 0 -0.843844 0 2.004363 0 0 -0.603237 -0.812727 0 2.052917 0 +O O104 1 0.00582692 0.71324815 0.20246360 1 0 -0.929795 0 1.895981 0 0 -0.900502 0 2.108671 0 0 -0.917663 0 2.077651 0 0 -0.655292 -0.888189 0 2.129999 0 +O O105 1 0.99418533 0.21324872 0.29753729 1 0 -0.929923 0 1.895922 0 0 -0.900635 0 2.108605 0 0 -0.9178 0 2.077564 0 0 -0.655351 -0.888327 0 2.129926 0 +O O106 1 0.99417521 0.28674854 0.79753202 1 0 -0.929897 0 1.895976 0 0 -0.900587 0 2.10868 0 0 -0.917748 0 2.077629 0 0 -0.655295 -0.888269 0 2.13001 0 +O O107 1 0.00580599 0.78674701 0.70246490 1 0 -0.930061 0 1.895939 0 0 -0.90077 0 2.108615 0 0 -0.917935 0 2.077499 0 0 -0.655423 -0.888463 0 2.129943 0 +O O108 1 0.64968245 0.93865441 0.10415742 1 0 -0.897869 0 1.849874 0 0 -0.862218 0 2.030927 0 0 -0.880276 0 2.003198 0 0 -0.625476 -0.849542 0 2.050406 0 +O O109 1 0.35031573 0.43866648 0.39585016 1 0 -0.897617 0 1.850301 0 0 -0.861968 0 2.031275 0 0 -0.880026 0 2.003542 0 0 -0.625384 -0.849293 0 2.050753 0 +O O110 1 0.35032694 0.06133656 0.89584924 1 0 -0.897804 0 1.850126 0 0 -0.862159 0 2.03107 0 0 -0.880209 0 2.003335 0 0 -0.62548 -0.84948 0 2.050546 0 +O O111 1 0.64967198 0.56132068 0.60415375 1 0 -0.897789 0 1.849965 0 0 -0.862107 0 2.031079 0 0 -0.880161 0 2.003349 0 0 -0.625399 -0.849407 0 2.050591 0 diff --git a/qmof_database/relaxed_structures/qmof-c42c24d.cif b/qmof_database/relaxed_structures/qmof-c42c24d.cif new file mode 100644 index 0000000000000000000000000000000000000000..d8d5ff3966cbed4ab166ad9bf0144c5c576502c1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c42c24d.cif @@ -0,0 +1,77 @@ +# generated using pymatgen +data_MnH4C4N3O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.90484285 +_cell_length_b 7.31501613 +_cell_length_c 9.04188601 +_cell_angle_alpha 99.11517193 +_cell_angle_beta 99.07553866 +_cell_angle_gamma 112.08907159 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH4C4N3O5 +_chemical_formula_sum 'Mn2 H8 C8 N6 O10' +_cell_volume 405.87409968 +_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 0.74492216 0.97964813 0.77212014 1 1.13811 4.804779 1.76165 4.683 0.976483 4.73639 2.256781 4.549 1.035204 4.774399 2.189196 4.607 0.580527 0.930189 4.69858 2.307048 4.494 +Mn Mn1 1 0.25508319 0.02035335 0.22787998 1 1.138158 4.804784 1.761562 4.683 0.976548 4.736392 2.25668 4.549 1.035267 4.774401 2.189095 4.607 0.580564 0.930264 4.698582 2.306931 4.494 +H H2 1 0.80624281 0.70762359 0.45276155 1 0.136013 -0.000625 0.889977 0.0 0.149855 -0.000195 0.942011 0.0 0.152197 -0.000285 0.939049 0.0 0.169009 0.147973 -0.000102 0.944419 0.0 +H H3 1 0.19375615 0.29237333 0.54723718 1 0.136048 -0.000623 0.889968 0.0 0.14989 -0.000195 0.941998 0.0 0.152233 -0.000285 0.939035 0.0 0.169015 0.148007 -0.000102 0.944406 0.0 +H H4 1 0.12644111 0.46738212 0.75832172 1 0.136485 -0.000301 0.923312 0.0 0.145329 -0.00017 0.982202 0.0 0.148606 -0.00029 0.978124 0.0 0.157511 0.142678 -2.4e-05 0.98554 0.0 +H H5 1 0.87355283 0.53261310 0.24167956 1 0.136487 -0.000293 0.923296 0.0 0.145326 -0.00017 0.982189 0.0 0.148603 -0.00029 0.978112 0.0 0.157514 0.142677 -2.4e-05 0.985529 0.0 +H H6 1 0.01988726 0.27740893 0.00770083 1 0.387583 -7.4e-05 0.930918 0.001 0.346799 0.000745 1.01165 0.002 0.35786 0.000451 0.996046 0.001 0.290684 0.339018 0.00101 1.022572 0.002 +H H7 1 0.98011448 0.72259108 0.99229759 1 0.387574 -7.3e-05 0.930919 0.001 0.3468 0.000745 1.011639 0.002 0.357859 0.000451 0.996036 0.001 0.290692 0.339018 0.00101 1.02256 0.002 +H H8 1 0.17676676 0.20722741 0.93585875 1 0.423618 -0.000257 0.878208 0.001 0.39306 0.000628 0.940924 0.002 0.404797 0.000239 0.923796 0.002 0.294301 0.38465 0.001003 0.953155 0.003 +H H9 1 0.82323924 0.79277564 0.06414058 1 0.423609 -0.000258 0.878218 0.001 0.393048 0.000628 0.940941 0.002 0.404785 0.000239 0.923813 0.002 0.2943 0.384636 0.001003 0.953176 0.003 +C C10 1 0.87800098 0.67879197 0.55684706 1 0.185911 0.005682 3.591153 0.006 0.098746 0.008647 3.87493 0.009 0.113422 0.007071 3.883257 0.007 0.188038 0.088657 0.010709 3.869697 0.01 +C C11 1 0.12199797 0.32120501 0.44315057 1 0.185846 0.005674 3.591173 0.006 0.0987 0.008647 3.874949 0.009 0.113376 0.007068 3.883276 0.007 0.188037 0.088612 0.010708 3.869716 0.01 +C C12 1 0.04726244 0.55724421 0.71398763 1 0.18526 8e-05 3.587283 0.001 0.102466 0.000685 3.868799 0.001 0.114884 0.000108 3.877714 0.001 0.186778 0.094077 0.001277 3.863404 0.002 +C C13 1 0.95273572 0.44275423 0.28601127 1 0.185249 5.6e-05 3.587265 0.001 0.102452 0.000684 3.868789 0.001 0.114873 0.000108 3.877705 0.001 0.186755 0.094062 0.001277 3.863396 0.002 +C C14 1 0.40233173 0.90472522 0.50370542 1 0.539385 0.003779 3.916145 0.004 0.500074 0.009183 4.202544 0.008 0.530764 0.006294 4.196015 0.006 0.209166 0.478734 0.012249 4.205894 0.011 +C C15 1 0.59766299 0.09526860 0.49629348 1 0.53931 0.003772 3.916211 0.004 0.499979 0.009185 4.202638 0.008 0.530668 0.006297 4.196107 0.006 0.209111 0.478639 0.012252 4.20599 0.011 +C C16 1 0.51988841 0.91211216 0.02815572 1 0.532713 0.00231 3.930452 0.003 0.483565 0.007115 4.233377 0.007 0.513084 0.004706 4.229357 0.005 0.210761 0.463178 0.009601 4.234861 0.009 +C C17 1 0.48011656 0.08789824 0.97184916 1 0.532822 0.002296 3.930442 0.003 0.483676 0.007114 4.233353 0.007 0.513196 0.004703 4.229332 0.005 0.210826 0.463287 0.0096 4.23484 0.009 +N N18 1 0.88033956 0.75680386 0.69919213 1 -0.255731 0.023992 3.107395 0.008 -0.204989 0.03104 3.41732 0.008 -0.221758 0.027464 3.429343 0.006 -0.217873 -0.193142 0.03428 3.409565 0.01 +N N19 1 0.11965925 0.24319616 0.30080599 1 -0.255753 0.023997 3.107455 0.008 -0.205046 0.031042 3.417393 0.008 -0.221812 0.027464 3.429418 0.006 -0.217904 -0.193201 0.034282 3.40964 0.01 +N N20 1 0.98726627 0.68026910 0.79787766 1 -0.210605 0.000965 3.004526 0.003 -0.167156 0.002779 3.276013 0.005 -0.178924 0.001806 3.291672 0.004 -0.194412 -0.159563 0.003886 3.265811 0.006 +N N21 1 0.01273041 0.31972939 0.20211999 1 -0.210627 0.000967 3.004586 0.003 -0.167147 0.002777 3.276067 0.005 -0.178923 0.001807 3.291734 0.004 -0.194401 -0.159554 0.003886 3.265867 0.006 +N N22 1 0.98137518 0.55262952 0.56184137 1 0.026709 0.000829 3.550435 0.001 0.119191 0.002332 3.733503 0.002 0.111972 0.001484 3.745898 0.002 -0.099831 0.123522 0.003246 3.725642 0.003 +N N23 1 0.01862167 0.44736582 0.43815800 1 0.026791 0.000838 3.550341 0.001 0.119243 0.00233 3.733431 0.002 0.112024 0.001486 3.745826 0.002 -0.099797 0.123574 0.003246 3.725571 0.003 +O O24 1 0.43664007 0.80090941 0.59592370 1 -0.606904 0.032131 2.042505 0.025 -0.562184 0.040828 2.298285 0.031 -0.590663 0.035564 2.290102 0.026 -0.30659 -0.541012 0.046074 2.303144 0.035 +O O25 1 0.56335378 0.19908867 0.40408136 1 -0.606886 0.032132 2.042546 0.025 -0.562165 0.040827 2.298357 0.031 -0.590644 0.035566 2.290169 0.026 -0.306571 -0.540996 0.046074 2.303219 0.035 +O O26 1 0.22274328 0.86866783 0.41584646 1 -0.615371 0.033799 2.078139 0.025 -0.5612 0.041392 2.340034 0.029 -0.591322 0.03641 2.330962 0.025 -0.306604 -0.538668 0.04625 2.345286 0.033 +O O27 1 0.77725594 0.13132314 0.58414910 1 -0.615319 0.03381 2.078084 0.025 -0.561153 0.041392 2.340017 0.029 -0.591276 0.036411 2.330947 0.025 -0.306565 -0.538621 0.04625 2.345274 0.033 +O O28 1 0.63654943 0.84437841 0.95984708 1 -0.619528 0.031917 2.101939 0.022 -0.551208 0.040245 2.35146 0.027 -0.580468 0.035493 2.337204 0.023 -0.298417 -0.529495 0.044784 2.360536 0.031 +O O29 1 0.36345778 0.15563059 0.04015558 1 -0.619519 0.031918 2.102035 0.022 -0.551206 0.040245 2.351555 0.027 -0.580463 0.035494 2.337295 0.023 -0.298439 -0.529496 0.044784 2.360633 0.031 +O O30 1 0.43710207 0.84998568 0.13470225 1 -0.559651 0.029239 2.002216 0.024 -0.506954 0.036613 2.238667 0.029 -0.533234 0.031886 2.228668 0.025 -0.294678 -0.487416 0.041304 2.244784 0.034 +O O31 1 0.56290791 0.15002642 0.86530009 1 -0.559745 0.029253 2.002117 0.024 -0.507045 0.036612 2.238551 0.029 -0.53333 0.031889 2.228557 0.025 -0.294716 -0.487505 0.041304 2.244669 0.034 +O O32 1 0.04366276 0.23006347 0.90422212 1 -0.824033 0.031752 1.907773 0.019 -0.761895 0.041741 2.116515 0.025 -0.786438 0.037195 2.079215 0.021 -0.568393 -0.743399 0.045869 2.142539 0.028 +O O33 1 0.95634110 0.76993806 0.09577676 1 -0.824008 0.031751 1.907738 0.019 -0.76188 0.041741 2.116464 0.025 -0.786422 0.037195 2.079167 0.021 -0.568401 -0.743383 0.045869 2.142487 0.028 diff --git a/qmof_database/relaxed_structures/qmof-d29bb99.cif b/qmof_database/relaxed_structures/qmof-d29bb99.cif new file mode 100644 index 0000000000000000000000000000000000000000..ac6cfbb8ec81f1d6ff95ad7ef1aa92b2671f0b47 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d29bb99.cif @@ -0,0 +1,97 @@ +# generated using pymatgen +data_GdH5C10O9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.25297272 +_cell_length_b 9.25069302 +_cell_length_c 9.61201140 +_cell_angle_alpha 87.87545180 +_cell_angle_beta 73.77371318 +_cell_angle_gamma 77.01165195 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural GdH5C10O9 +_chemical_formula_sum 'Gd2 H10 C20 O18' +_cell_volume 519.99746037 +_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 +Gd Gd0 1 0.34935327 0.94144575 0.21905095 1 0 2.219683 0 1.731643 0 0 2.129653 0 2.080614 0 0 2.183036 0 2.028509 0 0 1.483951 2.087011 0 2.126081 0 +Gd Gd1 1 0.65064831 0.05855552 0.78094703 1 0 2.219689 0 1.731534 0 0 2.129622 0 2.080543 0 0 2.183035 0 2.028389 0 0 1.483991 2.086985 0 2.126009 0 +H H2 1 0.23490573 0.98580777 0.72088088 1 0 0.465032 0 0.798178 0 0 0.439741 0 0.858445 0 0 0.449105 0 0.844736 0 0 0.328204 0.432811 0 0.868681 0 +H H3 1 0.76509290 0.01419238 0.27911767 1 0 0.465033 0 0.798183 0 0 0.439739 0 0.858449 0 0 0.449103 0 0.84474 0 0 0.328209 0.432808 0 0.868686 0 +H H4 1 0.23068818 0.93367863 0.87915863 1 0 0.456175 0 0.835653 0 0 0.424716 0 0.900023 0 0 0.434494 0 0.885782 0 0 0.313744 0.417796 0 0.910084 0 +H H5 1 0.76931378 0.06632152 0.12083931 1 0 0.456226 0 0.83558 0 0 0.424728 0 0.899995 0 0 0.43453 0 0.885732 0 0 0.31373 0.417808 0 0.910054 0 +H H6 1 0.81532187 0.34030513 0.39295139 1 0 0.130635 0 0.936903 0 0 0.139612 0 0.995457 0 0 0.144149 0 0.992062 0 0 0.118297 0.136002 0 0.998843 0 +H H7 1 0.18468215 0.65969391 0.60704725 1 0 0.130626 0 0.936876 0 0 0.139599 0 0.995441 0 0 0.144135 0 0.992047 0 0 0.118284 0.135988 0 0.998832 0 +H H8 1 0.29835179 0.43614699 0.12904137 1 0 0.118421 0 0.92392 0 0 0.131809 0 0.976526 0 0 0.135426 0 0.974779 0 0 0.118334 0.129167 0 0.97797 0 +H H9 1 0.70164814 0.56385426 0.87095900 1 0 0.118418 0 0.923956 0 0 0.13181 0 0.976552 0 0 0.13542 0 0.974821 0 0 0.118341 0.129168 0 0.977999 0 +H H10 1 0.47993828 0.57733327 0.23827074 1 0 0.424123 0 0.871072 0 0 0.391944 0 0.947456 0 0 0.404601 0 0.929558 0 0 0.318185 0.383115 0 0.95992 0 +H H11 1 0.52006037 0.42266686 0.76173198 1 0 0.424108 0 0.871117 0 0 0.391933 0 0.94748 0 0 0.404592 0 0.929579 0 0 0.318184 0.383106 0 0.959942 0 +C C12 1 0.89591733 0.40961269 0.44175440 1 0 -0.074137 0 3.660152 0 0 -0.114581 0 3.923901 0 0 -0.114179 0 3.941107 0 0 -0.073362 -0.114296 0 3.913178 0 +C C13 1 0.10408297 0.59038746 0.55824385 1 0 -0.07414 0 3.660133 0 0 -0.114605 0 3.923848 0 0 -0.114204 0 3.941058 0 0 -0.073339 -0.114319 0 3.913126 0 +C C14 1 0.83859123 0.79827807 0.91427295 1 0 0.695401 0 3.882342 0 0 0.642307 0 4.190317 0 0 0.677633 0 4.178596 0 0 0.219438 0.619814 0 4.194854 0 +C C15 1 0.16141162 0.20172431 0.08572372 1 0 0.695588 0 3.881986 0 0 0.642261 0 4.190355 0 0 0.677588 0 4.178629 0 0 0.219357 0.619769 0 4.194889 0 +C C16 1 0.19928376 0.72563226 0.08206151 1 0 0.679349 0 3.863183 0 0 0.624771 0 4.162548 0 0 0.659047 0 4.153215 0 0 0.217159 0.601776 0 4.167759 0 +C C17 1 0.80071449 0.27436899 0.91793708 1 0 0.679409 0 3.863054 0 0 0.624849 0 4.162409 0 0 0.659127 0 4.153075 0 0 0.217163 0.601854 0 4.167615 0 +C C18 1 0.83655070 0.56441236 0.42877176 1 0 -0.074483 0 3.711039 0 0 -0.063739 0 3.953053 0 0 -0.070122 0 3.973859 0 0 -0.00574 -0.059154 0 3.940248 0 +C C19 1 0.16344795 0.43558778 0.57122783 1 0 -0.074425 0 3.710944 0 0 -0.063587 0 3.95287 0 0 -0.069974 0 3.973666 0 0 -0.005677 -0.059005 0 3.940067 0 +C C20 1 0.92589275 0.64755644 0.96420438 1 0 -0.025096 0 3.679363 0 0 -0.014419 0 3.920741 0 0 -0.016434 0 3.937154 0 0 0.009281 -0.014264 0 3.910185 0 +C C21 1 0.07410756 0.35244371 0.03579491 1 0 -0.02507 0 3.67923 0 0 -0.014319 0 3.920691 0 0 -0.016336 0 3.937105 0 0 0.009288 -0.014163 0 3.91013 0 +C C22 1 0.89110143 0.82599474 0.47784402 1 0 0.757859 0 3.820615 0 0 0.711603 0 4.11497 0 0 0.747485 0 4.101492 0 0 0.252559 0.687092 0 4.123575 0 +C C23 1 0.10888726 0.17400536 0.52216364 1 0 0.757858 0 3.820597 0 0 0.71165 0 4.114879 0 0 0.747527 0 4.101414 0 0 0.252626 0.687138 0 4.12348 0 +C C24 1 0.16792110 0.46404046 0.07155584 1 0 -0.063637 0 3.672948 0 0 -0.100824 0 3.93127 0 0 -0.100752 0 3.948943 0 0 -0.067066 -0.100154 0 3.920846 0 +C C25 1 0.83207998 0.53595747 0.92844338 1 0 -0.063572 0 3.672922 0 0 -0.100749 0 3.931264 0 0 -0.100681 0 3.948938 0 0 -0.067051 -0.100083 0 3.920846 0 +C C26 1 0.09614224 0.61166839 0.03696512 1 0 -0.055403 0 3.703887 0 0 -0.044261 0 3.944986 0 0 -0.048766 0 3.962942 0 0 -0.002071 -0.042102 0 3.933918 0 +C C27 1 0.90385640 0.38833175 0.96303447 1 0 -0.055452 0 3.703792 0 0 -0.044352 0 3.944937 0 0 -0.048857 0 3.962895 0 0 -0.002082 -0.042191 0 3.933867 0 +C C28 1 0.94171050 0.65752857 0.48758249 1 0 -0.02941 0 3.628895 0 0 -0.019917 0 3.867436 0 0 -0.021299 0 3.884324 0 0 0.009267 -0.020349 0 3.856949 0 +C C29 1 0.05829313 0.34247159 0.51241515 1 0 -0.029462 0 3.628921 0 0 -0.020009 0 3.867444 0 0 -0.021394 0 3.884338 0 0 0.009252 -0.020438 0 3.856953 0 +C C30 1 0.66226857 0.62679478 0.35175888 1 0 0.686564 0 3.769398 0 0 0.635763 0 4.070067 0 0 0.669646 0 4.061018 0 0 0.250908 0.612153 0 4.076638 0 +C C31 1 0.33773601 0.37319314 0.64824418 1 0 0.686679 0 3.769372 0 0 0.635804 0 4.070115 0 0 0.669716 0 4.06102 0 0 0.250885 0.612196 0 4.076688 0 +O O32 1 0.13998166 0.86154058 0.05413414 1 0 -0.653319 0 2.050264 0 0 -0.596744 0 2.281488 0 0 -0.620703 0 2.272582 0 0 -0.322229 -0.580305 0 2.286763 0 +O O33 1 0.86001863 0.13845958 0.94586307 1 0 -0.65343 0 2.050202 0 0 -0.596829 0 2.281382 0 0 -0.620797 0 2.272478 0 0 -0.322253 -0.580409 0 2.286698 0 +O O34 1 0.34708006 0.68605685 0.15343530 1 0 -0.730054 0 2.164572 0 0 -0.679612 0 2.41462 0 0 -0.707489 0 2.406447 0 0 -0.364811 -0.660501 0 2.420045 0 +O O35 1 0.65292357 0.31394330 0.84656337 1 0 -0.73002 0 2.164581 0 0 -0.679571 0 2.414613 0 0 -0.707453 0 2.40644 0 0 -0.364804 -0.660464 0 2.420043 0 +O O36 1 0.95184265 0.84483634 0.79832271 1 0 -0.65306 0 2.02976 0 0 -0.610486 0 2.269709 0 0 -0.635537 0 2.260857 0 0 -0.348583 -0.592759 0 2.275197 0 +O O37 1 0.04815307 0.15516267 0.20168161 1 0 -0.653217 0 2.02947 0 0 -0.610574 0 2.269532 0 0 -0.635622 0 2.260682 0 0 -0.348591 -0.592845 0 2.275017 0 +O O38 1 0.63723186 0.87079899 0.98065463 1 0 -0.766537 0 2.122492 0 0 -0.724113 0 2.381723 0 0 -0.751214 0 2.372243 0 0 -0.399251 -0.703653 0 2.386411 0 +O O39 1 0.36276103 0.12920335 0.01934906 1 0 -0.766544 0 2.122542 0 0 -0.724035 0 2.381881 0 0 -0.751137 0 2.372402 0 0 -0.399189 -0.703578 0 2.386569 0 +O O40 1 0.59156325 0.76304037 0.34168768 1 0 -0.634093 0 2.016401 0 0 -0.595465 0 2.260476 0 0 -0.616778 0 2.250072 0 0 -0.323709 -0.580918 0 2.268434 0 +O O41 1 0.40843386 0.23696419 0.65831518 1 0 -0.634074 0 2.016596 0 0 -0.595428 0 2.260728 0 0 -0.616751 0 2.250306 0 0 -0.323684 -0.580882 0 2.268687 0 +O O42 1 0.73442515 0.89996465 0.57866228 1 0 -0.690329 0 2.026487 0 0 -0.651796 0 2.271451 0 0 -0.67767 0 2.259113 0 0 -0.381698 -0.63189 0 2.279662 0 +O O43 1 0.26558667 0.10003109 0.42133088 1 0 -0.690351 0 2.026119 0 0 -0.651836 0 2.271055 0 0 -0.677708 0 2.258724 0 0 -0.381738 -0.631926 0 2.279259 0 +O O44 1 0.59025194 0.52532191 0.29471033 1 0 -0.539076 0 2.091573 0 0 -0.48739 0 2.306479 0 0 -0.510237 0 2.291452 0 0 -0.313184 -0.471366 0 2.316931 0 +O O45 1 0.40974045 0.47467709 0.70529461 1 0 -0.539152 0 2.091544 0 0 -0.487461 0 2.306465 0 0 -0.510322 0 2.291428 0 0 -0.313193 -0.471431 0 2.316908 0 +O O46 1 0.01515299 0.88132183 0.37068741 1 0 -0.742161 0 2.058034 0 0 -0.70282 0 2.31112 0 0 -0.729141 0 2.298993 0 0 -0.386409 -0.682785 0 2.319578 0 +O O47 1 0.98485320 0.11868055 0.62930969 1 0 -0.742155 0 2.058394 0 0 -0.702821 0 2.311456 0 0 -0.729142 0 2.299331 0 0 -0.38645 -0.682792 0 2.319918 0 +O O48 1 0.67126512 0.03645082 0.21159626 1 0 -0.902537 0 1.889577 0 0 -0.865791 0 2.091221 0 0 -0.884368 0 2.060126 0 0 -0.651241 -0.852273 0 2.113557 0 +O O49 1 0.32873558 0.96354821 0.78840403 1 0 -0.902479 0 1.889626 0 0 -0.86578 0 2.091199 0 0 -0.884329 0 2.06017 0 0 -0.651232 -0.852261 0 2.113535 0 diff --git a/qmof_database/relaxed_structures/qmof-d68a206.cif b/qmof_database/relaxed_structures/qmof-d68a206.cif new file mode 100644 index 0000000000000000000000000000000000000000..cc045757fa1605c48cf985a030e827753423fe67 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d68a206.cif @@ -0,0 +1,150 @@ +# generated using pymatgen +data_Cu2Mo4H12C16N4O13 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.29976179 +_cell_length_b 11.80916364 +_cell_length_c 12.52769351 +_cell_angle_alpha 114.84012315 +_cell_angle_beta 96.35719212 +_cell_angle_gamma 98.87369714 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cu2Mo4H12C16N4O13 +_chemical_formula_sum 'Cu4 Mo8 H24 C32 N8 O26' +_cell_volume 1079.64120149 +_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_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 +Cu Cu0 1 0.19528127 0.48898977 0.09450664 1 0 0.618673 0 1.641929 0 0.765486 0 0.501307 0 2.11413 0 0 0.49626 0 2.066793 0 0 0.560971 0.5086 0 2.142807 0 +Cu Cu1 1 0.80471737 0.51100740 0.90549147 1 0 0.618708 0 1.641986 0 0.765453 0 0.501282 0 2.114194 0 0 0.496261 0 2.066875 0 0 0.561036 0.5086 0 2.143064 0 +Cu Cu2 1 0.24904738 0.08360188 0.53133626 1 0 0.607877 0 1.536968 0 0.73207 0 0.485492 0 1.980401 0 0 0.485298 0 1.935491 0 0 0.549259 0.490085 0 2.008145 0 +Cu Cu3 1 0.75095314 0.91639336 0.46866441 1 0 0.607905 0 1.536941 0 0.732095 0 0.485555 0 1.980388 0 0 0.48537 0 1.935553 0 0 0.549264 0.490117 0 2.008067 0 +Mo Mo4 1 0.18091697 0.36767378 0.47760079 1 0 2.27761 0 3.993601 0 2.720606 0 2.293186 0 4.496833 0 0 2.39706 0 4.463465 0 0 1.54448 2.2223 0 4.519447 0 +Mo Mo5 1 0.81908345 0.63232914 0.52240371 1 0 2.277551 0 3.993575 0 2.720379 0 2.293118 0 4.496823 0 0 2.396991 0 4.463461 0 0 1.544415 2.222203 0 4.519446 0 +Mo Mo6 1 0.57370225 0.36179166 0.48540519 1 0 2.218223 0 4.077252 0 2.674896 0 2.220508 0 4.596623 0 0 2.323726 0 4.55985 0 0 1.510187 2.14474 0 4.629049 0 +Mo Mo7 1 0.42629668 0.63821032 0.51459884 1 0 2.218197 0 4.077129 0 2.67492 0 2.220488 0 4.596503 0 0 2.323708 0 4.559721 0 0 1.510187 2.144716 0 4.628926 0 +Mo Mo8 1 0.43257794 0.32085330 0.22209018 1 0 2.206976 0 4.002547 0 2.652673 0 2.198008 0 4.545001 0 0 2.298384 0 4.508339 0 0 1.515467 2.125017 0 4.576265 0 +Mo Mo9 1 0.56741525 0.67914200 0.77790362 1 0 2.206967 0 4.002395 0 2.652534 0 2.198011 0 4.544829 0 0 2.298385 0 4.508181 0 0 1.515436 2.125011 0 4.576117 0 +Mo Mo10 1 0.16142178 0.67186857 0.76504471 1 0 2.243452 0 3.949745 0 2.696394 0 2.246354 0 4.467367 0 0 2.344653 0 4.433043 0 0 1.539038 2.177121 0 4.49436 0 +Mo Mo11 1 0.83858091 0.32813816 0.23495267 1 0 2.243404 0 3.949663 0 2.696243 0 2.246333 0 4.467271 0 0 2.344626 0 4.432951 0 0 1.539064 2.177092 0 4.494262 0 +H H12 1 0.01331072 0.25844205 0.03135411 1 0 0.106568 0 1.025885 0 0.147563 0 0.112876 0 1.096326 0 0 0.11699 0 1.093029 0 0 0.103698 0.109851 0 1.09887 0 +H H13 1 0.98668808 0.74156376 0.96864504 1 0 0.106525 0 1.025975 0 0.147373 0 0.112857 0 1.096398 0 0 0.116973 0 1.0931 0 0 0.103707 0.109866 0 1.098911 0 +H H14 1 0.87507482 0.02802292 0.94472817 1 0 0.118741 0 0.94564 0 0.14489 0 0.128332 0 1.003817 0 0 0.131422 0 1.002567 0 0 0.108958 0.126115 0 1.00477 0 +H H15 1 0.12491492 0.97198489 0.05527435 1 0 0.118905 0 0.94555 0 0.144686 0 0.128468 0 1.00373 0 0 0.131554 0 1.002481 0 0 0.109041 0.12625 0 1.004701 0 +H H16 1 0.92753279 0.87431610 0.75088634 1 0 0.101549 0 0.971236 0 0.122324 0 0.106633 0 1.038022 0 0 0.109471 0 1.036231 0 0 0.104688 0.104389 0 1.039615 0 +H H17 1 0.07245302 0.12569079 0.24911395 1 0 0.101579 0 0.971148 0 0.121932 0 0.106674 0 1.03791 0 0 0.109513 0 1.036115 0 0 0.104691 0.104433 0 1.039503 0 +H H18 1 0.11485887 0.94938867 0.64083844 1 0 0.091554 0 0.982862 0 0.076312 0 0.100454 0 1.054303 0 0 0.10452 0 1.050149 0 0 0.099608 0.097363 0 1.057556 0 +H H19 1 0.88513651 0.05060950 0.35916702 1 0 0.091514 0 0.982784 0 0.076284 0 0.100423 0 1.054248 0 0 0.104489 0 1.050097 0 0 0.099584 0.097335 0 1.057499 0 +H H20 1 0.40807865 0.34892883 0.70676183 1 0 0.110401 0 0.943602 0 0.143839 0 0.115258 0 1.009438 0 0 0.118574 0 1.005905 0 0 0.123366 0.112638 0 1.012367 0 +H H21 1 0.59192856 0.65106060 0.29323458 1 0 0.110313 0 0.943637 0 0.143721 0 0.11524 0 1.009381 0 0 0.118556 0 1.005846 0 0 0.123369 0.112619 0 1.012309 0 +H H22 1 0.36836934 0.49977031 0.90294681 1 0 0.098819 0 0.975121 0 0.135346 0 0.109905 0 1.034537 0 0 0.113678 0 1.030708 0 0 0.11794 0.107061 0 1.037588 0 +H H23 1 0.63164686 0.50022480 0.09705248 1 0 0.098865 0 0.97511 0 0.135222 0 0.109976 0 1.034496 0 0 0.113748 0 1.030666 0 0 0.11799 0.107132 0 1.037556 0 +H H24 1 0.43511560 0.09163099 0.36984580 1 0 0.106809 0 1.017205 0 0.157095 0 0.111759 0 1.087808 0 0 0.115801 0 1.083941 0 0 0.099284 0.10865 0 1.090984 0 +H H25 1 0.56488968 0.90836805 0.63015510 1 0 0.106786 0 1.017319 0 0.157051 0 0.111766 0 1.087887 0 0 0.115805 0 1.084022 0 0 0.099289 0.108648 0 1.091054 0 +H H26 1 0.56683388 0.05737976 0.19253146 1 0 0.110363 0 0.957782 0 0.136689 0 0.117136 0 1.020798 0 0 0.120305 0 1.019078 0 0 0.106205 0.114751 0 1.022296 0 +H H27 1 0.43316449 0.94261646 0.80746785 1 0 0.110378 0 0.957726 0 0.136674 0 0.117121 0 1.020771 0 0 0.12029 0 1.019052 0 0 0.106172 0.114735 0 1.022267 0 +H H28 1 0.51078939 0.84176146 0.02151455 1 0 0.105716 0 0.990206 0 0.128881 0 0.113491 0 1.052752 0 0 0.116652 0 1.050861 0 0 0.104577 0.111195 0 1.054106 0 +H H29 1 0.48920926 0.15823572 0.97848515 1 0 0.105802 0 0.990157 0 0.128851 0 0.113551 0 1.052739 0 0 0.116713 0 1.050846 0 0 0.104599 0.111261 0 1.054097 0 +H H30 1 0.32905694 0.65679487 0.02899608 1 0 0.089057 0 1.000401 0 0.079663 0 0.09495 0 1.078492 0 0 0.100097 0 1.073149 0 0 0.096914 0.091175 0 1.08238 0 +H H31 1 0.67094356 0.34320037 0.97100298 1 0 0.089045 0 1.000478 0 0.079744 0 0.094955 0 1.07855 0 0 0.100104 0 1.07321 0 0 0.096918 0.091175 0 1.082459 0 +H H32 1 0.04167448 0.60817786 0.30771670 1 0 0.116014 0 0.982529 0 0.201495 0 0.123649 0 1.042808 0 0 0.126727 0 1.040543 0 0 0.121616 0.121459 0 1.044524 0 +H H33 1 0.95832600 0.39181738 0.69228077 1 0 0.116015 0 0.982532 0 0.201952 0 0.123658 0 1.042794 0 0 0.126733 0 1.040529 0 0 0.12162 0.12147 0 1.044525 0 +H H34 1 0.07803689 0.82505136 0.47069269 1 0 0.080056 0 0.989265 0 0.125497 0 0.088774 0 1.058249 0 0 0.092308 0 1.05328 0 0 0.114705 0.086122 0 1.062077 0 +H H35 1 0.92196361 0.17494388 0.52930717 1 0 0.080057 0 0.989218 0 0.125281 0 0.088703 0 1.058297 0 0 0.092239 0 1.053328 0 0 0.114711 0.086062 0 1.062124 0 +C C36 1 0.13794618 0.23557290 0.88438727 1 0 0.165217 0 3.722791 0 0.401829 0 0.165077 0 3.955772 0 0 0.166031 0 3.979989 0 0 0.109329 0.164239 0 3.939966 0 +C C37 1 0.86205389 0.76442906 0.11561204 1 0 0.165165 0 3.722914 0 0.401185 0 0.165035 0 3.955894 0 0 0.165987 0 3.980112 0 0 0.109272 0.164184 0 3.940102 0 +C C38 1 0.03329570 0.18990206 0.94575485 1 0 -0.128077 0 3.704927 0 -0.016021 0 -0.149581 0 3.953852 0 0 -0.152757 0 3.974053 0 0 -0.085925 -0.147519 0 3.9407 0 +C C39 1 0.96669772 0.81010188 0.05424639 1 0 -0.12803 0 3.704776 0 -0.015768 0 -0.149571 0 3.953713 0 0 -0.152746 0 3.97391 0 0 -0.085934 -0.147525 0 3.940536 0 +C C40 1 0.95775037 0.06202508 0.89760534 1 0 -0.021509 0 3.671769 0 -0.016886 0 -0.037719 0 3.919758 0 0 -0.040289 0 3.941175 0 0 -0.068755 -0.0361 0 3.905549 0 +C C41 1 0.04224413 0.93798653 0.10239661 1 0 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C60 1 0.35801450 0.75202723 0.10427111 1 0 -0.156479 0 3.759764 0 -0.0573 0 -0.177395 0 4.016092 0 0 -0.182757 0 4.037866 0 0 -0.092473 -0.173783 0 4.001656 0 +C C61 1 0.64198472 0.24797187 0.89572780 1 0 -0.15637 0 3.759684 0 -0.057326 0 -0.177272 0 4.015973 0 0 -0.182649 0 4.037754 0 0 -0.092425 -0.173662 0 4.001563 0 +C C62 1 0.28594194 0.76851422 0.20495188 1 0 0.152593 0 3.770192 0 0.43275 0 0.154339 0 3.997913 0 0 0.155757 0 4.022525 0 0 0.107236 0.153202 0 3.981808 0 +C C63 1 0.71405335 0.23148394 0.79504559 1 0 0.152666 0 3.770226 0 0.432777 0 0.154378 0 3.997986 0 0 0.155816 0 4.022569 0 0 0.107248 0.15325 0 3.981906 0 +C C64 1 0.11769434 0.68870824 0.30268420 1 0 0.107841 0 3.602545 0 0.54911 0 0.073278 0 3.857636 0 0 0.077774 0 3.869588 0 0 0.049277 0.069639 0 3.85092 0 +C C65 1 0.88230551 0.31128893 0.69731399 1 0 0.107806 0 3.602548 0 0.548612 0 0.073215 0 3.857688 0 0 0.077732 0 3.869612 0 0 0.049275 0.069568 0 3.851023 0 +C C66 1 0.14110042 0.81273030 0.39631504 1 0 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0 -1.077071 0 2.185129 0 0 -0.600825 -0.999711 0 2.185465 0 +O O79 1 0.57760252 0.54147708 0.42918026 1 0 -1.036387 0 1.887361 0 -1.13211 0 -1.032698 0 2.185979 0 0 -1.077032 0 2.185049 0 0 -0.600794 -0.999683 0 2.185399 0 +O O80 1 0.17522499 0.22633307 0.49322684 1 0 -0.772216 0 1.692889 0 -0.923652 0 -0.749043 0 2.010533 0 0 -0.774946 0 1.993398 0 0 -0.540104 -0.732287 0 2.02224 0 +O O81 1 0.82477211 0.77366700 0.50677311 1 0 -0.772195 0 1.692946 0 -0.92365 0 -0.749031 0 2.010596 0 0 -0.774936 0 1.993481 0 0 -0.540075 -0.732254 0 2.022258 0 +O O82 1 0.34622714 0.30850860 0.35574490 1 0 -1.013121 0 1.856592 0 -1.13677 0 -1.001399 0 2.156348 0 0 -1.045879 0 2.151757 0 0 -0.612561 -0.968492 0 2.158774 0 +O O83 1 0.65377084 0.69149434 0.64425704 1 0 -1.013071 0 1.856599 0 -1.13669 0 -1.001342 0 2.156335 0 0 -1.045813 0 2.15174 0 0 -0.612561 -0.968436 0 2.158761 0 +O O84 1 0.23551400 0.52961072 0.43185726 1 0 -0.777353 0 1.685889 0 -0.941798 0 -0.77691 0 1.974765 0 0 -0.811176 0 1.969775 0 0 -0.541425 -0.752403 0 1.978382 0 +O O85 1 0.76448430 0.47038934 0.56814197 1 0 -0.777366 0 1.685951 0 -0.941777 0 -0.776883 0 1.974769 0 0 -0.811149 0 1.969779 0 0 -0.541408 -0.752363 0 1.978381 0 +O O86 1 0.55374472 0.24361054 0.53228886 1 0 -0.708994 0 1.506732 0 -0.877632 0 -0.686427 0 1.763921 0 0 -0.71055 0 1.75207 0 0 -0.514309 -0.669039 0 1.77313 0 +O O87 1 0.44624755 0.75638957 0.46771158 1 0 -0.708979 0 1.506695 0 -0.877608 0 -0.686436 0 1.76389 0 0 -0.710564 0 1.75205 0 0 -0.514285 -0.669043 0 1.773083 0 +O O88 1 0.33159518 0.42843071 0.19572350 1 0 -0.745518 0 1.694897 0 -0.918324 0 -0.724693 0 2.025871 0 0 -0.750161 0 2.006332 0 0 -0.550881 -0.706882 0 2.039297 0 +O O89 1 0.66840410 0.57156839 0.80428020 1 0 -0.745576 0 1.694891 0 -0.918319 0 -0.724742 0 2.025841 0 0 -0.750211 0 2.006313 0 0 -0.550942 -0.706952 0 2.039356 0 +O O90 1 0.63594791 0.36675680 0.17747195 1 0 -0.899112 0 1.740264 0 -1.041813 0 -0.890268 0 2.036254 0 0 -0.93417 0 2.033145 0 0 -0.585987 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O97 1 0.80249435 0.16993304 0.13585504 1 0 -0.642866 0 1.42652 0 -0.801218 0 -0.632526 0 1.659777 0 0 -0.658123 0 1.653998 0 0 -0.486387 -0.614945 0 1.664266 0 +O O98 1 0.02980277 0.59639167 0.82488232 1 0 -0.696728 0 1.546634 0 -0.867565 0 -0.6809 0 1.821292 0 0 -0.70502 0 1.806334 0 0 -0.504785 -0.665063 0 1.832263 0 +O O99 1 0.97018972 0.40361324 0.17511763 1 0 -0.6967 0 1.546629 0 -0.867601 0 -0.680885 0 1.82131 0 0 -0.704994 0 1.806338 0 0 -0.504897 -0.665068 0 1.832312 0 +O O100 1 0.99309020 0.31764618 0.35988291 1 0 -0.870582 0 1.740908 0 -1.030221 0 -0.869586 0 2.038901 0 0 -0.91125 0 2.031064 0 0 -0.58115 -0.84045 0 2.043883 0 +O O101 1 0.00691433 0.68236246 0.64011935 1 0 -0.870569 0 1.740936 0 -1.030164 0 -0.869588 0 2.038979 0 0 -0.91127 0 2.031178 0 0 -0.581203 -0.840446 0 2.043955 0 diff --git a/qmof_database/relaxed_structures/qmof-dc9df4c.cif b/qmof_database/relaxed_structures/qmof-dc9df4c.cif new file mode 100644 index 0000000000000000000000000000000000000000..16c16f2bd38d9e14dc2135fb260d5ab7f7f2680d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-dc9df4c.cif @@ -0,0 +1,91 @@ +# generated using pymatgen +data_CuH7C10INO2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.12452696 +_cell_length_b 10.04041078 +_cell_length_c 12.30473080 +_cell_angle_alpha 94.78750547 +_cell_angle_beta 97.67234108 +_cell_angle_gamma 99.53258582 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH7C10INO2 +_chemical_formula_sum 'Cu2 H14 C20 I2 N2 O4' +_cell_volume 495.11397006 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.23641195 0.10561916 0.03634813 1 0 0.261379 0 2.148941 0 0 0.180823 0 2.621687 0 0 0.191732 0 2.570415 0 0 0.257596 0.177154 0 2.65404 0 +Cu Cu1 1 0.76360614 0.89438338 0.96365085 1 0 0.261299 0 2.148986 0 0 0.180792 0 2.621654 0 0 0.191647 0 2.570466 0 0 0.257578 0.177124 0 2.654015 0 +H H2 1 0.55075945 0.10596367 0.54842579 1 0 0.39909 0 0.893925 0 0 0.368918 0 0.968978 0 0 0.382197 0 0.954781 0 0 0.304397 0.359596 0 0.978853 0 +H H3 1 0.44921651 0.89403285 0.45156209 1 0 0.398974 0 0.894137 0 0 0.368927 0 0.968946 0 0 0.382207 0 0.954745 0 0 0.304443 0.359601 0 0.97882 0 +H H4 1 0.95150377 0.02716701 0.22525951 1 0 0.082613 0 0.976915 0 0 0.085274 0 1.053728 0 0 0.089721 0 1.048084 0 0 0.100077 0.081862 0 1.057834 0 +H H5 1 0.04851776 0.97283248 0.77473696 1 0 0.082577 0 0.976875 0 0 0.085313 0 1.053599 0 0 0.089761 0 1.047953 0 0 0.100105 0.081897 0 1.057716 0 +H H6 1 0.04853250 0.37807587 0.46204702 1 0 0.102729 0 0.945692 0 0 0.112294 0 1.013977 0 0 0.115326 0 1.010571 0 0 0.110532 0.110019 0 1.016403 0 +H H7 1 0.95145557 0.62191959 0.53795184 1 0 0.102742 0 0.945804 0 0 0.112318 0 1.014066 0 0 0.115349 0 1.010663 0 0 0.110547 0.110043 0 1.016487 0 +H H8 1 0.38138994 0.59709694 0.42272879 1 0 0.093891 0 0.972992 0 0 0.102577 0 1.040633 0 0 0.105162 0 1.039638 0 0 0.098559 0.100605 0 1.04162 0 +H H9 1 0.61859749 0.40289647 0.57727803 1 0 0.093963 0 0.972966 0 0 0.102673 0 1.040584 0 0 0.105252 0 1.039579 0 0 0.098604 0.100702 0 1.041574 0 +H H10 1 0.72245916 0.72402955 0.30012132 1 0 0.107041 0 0.939342 0 0 0.116383 0 0.998488 0 0 0.120158 0 0.996372 0 0 0.100517 0.113786 0 0.999631 0 +H H11 1 0.27753934 0.27597197 0.69988979 1 0 0.107047 0 0.939316 0 0 0.116424 0 0.998433 0 0 0.120199 0 0.996317 0 0 0.100536 0.113827 0 0.999581 0 +H H12 1 0.81670127 0.60790316 0.12389293 1 0 0.088987 0 0.971929 0 0 0.098078 0 1.036356 0 0 0.101162 0 1.034891 0 0 0.088628 0.095535 0 1.03781 0 +H H13 1 0.18330482 0.39210444 0.87611811 1 0 0.088961 0 0.971965 0 0 0.098007 0 1.036423 0 0 0.101083 0 1.034972 0 0 0.088612 0.095465 0 1.037876 0 +H H14 1 0.57924331 0.36251573 0.06972715 1 0 0.101566 0 0.987056 0 0 0.107419 0 1.05927 0 0 0.112169 0 1.055831 0 0 0.087733 0.1036 0 1.062478 0 +H H15 1 0.42077431 0.63749086 0.93027697 1 0 0.101591 0 0.9871 0 0 0.10746 0 1.059292 0 0 0.112225 0 1.055837 0 0 0.087792 0.103644 0 1.06249 0 +C C16 1 0.04589493 0.13464712 0.25136140 1 0 0.143994 0 3.645506 0 0 0.096719 0 3.906216 0 0 0.109623 0 3.916919 0 0 0.04988 0.088969 0 3.898695 0 +C C17 1 0.95411390 0.86535138 0.74863366 1 0 0.144137 0 3.645367 0 0 0.096839 0 3.906092 0 0 0.109721 0 3.916766 0 0 0.049933 0.089088 0 3.898578 0 +C C18 1 0.97551351 0.19382398 0.35190151 1 0 -0.140859 0 3.77942 0 0 -0.118493 0 4.025923 0 0 -0.133461 0 4.047915 0 0 -0.026459 -0.109194 0 4.011334 0 +C C19 1 0.02448270 0.80617351 0.64809458 1 0 -0.140754 0 3.779598 0 0 -0.118447 0 4.026174 0 0 -0.133362 0 4.048093 0 0 -0.026423 -0.10915 0 4.011582 0 +C C20 1 0.09750117 0.33037780 0.38453414 1 0 -0.033616 0 3.660857 0 0 -0.075981 0 3.915657 0 0 -0.064957 0 3.927928 0 0 -0.057652 -0.082428 0 3.906625 0 +C C21 1 0.90248926 0.66961766 0.61546239 1 0 -0.033777 0 3.661074 0 0 -0.076133 0 3.915878 0 0 -0.065118 0 3.928143 0 0 -0.057711 -0.08258 0 3.906844 0 +C C22 1 0.29062670 0.40654347 0.31726362 1 0 0.001539 0 3.810146 0 0 0.025142 0 4.034052 0 0 0.018429 0 4.06081 0 0 -0.007588 0.029401 0 4.016093 0 +C C23 1 0.70937501 0.59345502 0.68273764 1 0 0.001649 0 3.810048 0 0 0.025273 0 4.033892 0 0 0.018537 0 4.060686 0 0 -0.007574 0.029524 0 4.01593 0 +C C24 1 0.34748706 0.33965323 0.21563631 1 0 0.204564 0 3.731842 0 0 0.201197 0 3.962864 0 0 0.208548 0 3.985314 0 0 0.108072 0.196133 0 3.948599 0 +C C25 1 0.65251841 0.66034830 0.78436371 1 0 0.204477 0 3.73186 0 0 0.201164 0 3.962854 0 0 0.208504 0 3.985317 0 0 0.108053 0.196127 0 3.948557 0 +C C26 1 0.42916976 0.54618253 0.34624439 1 0 -0.104952 0 3.735174 0 0 -0.125674 0 3.98354 0 0 -0.12844 0 4.00734 0 0 -0.088114 -0.123746 0 3.967471 0 +C C27 1 0.57082811 0.45381798 0.65376092 1 0 -0.105124 0 3.735099 0 0 -0.125893 0 3.983518 0 0 -0.128636 0 4.007306 0 0 -0.088193 -0.123964 0 3.967455 0 +C C28 1 0.61576411 0.61685922 0.27772459 1 0 -0.05543 0 3.733302 0 0 -0.071813 0 3.988282 0 0 -0.074383 0 4.008614 0 0 -0.087233 -0.069956 0 3.973868 0 +C C29 1 0.38423719 0.38314331 0.72228345 1 0 -0.055295 0 3.733304 0 0 -0.071711 0 3.988283 0 0 -0.074279 0 4.008607 0 0 -0.08719 -0.069854 0 3.973874 0 +C C30 1 0.66774348 0.55057979 0.17708639 1 0 -0.019815 0 3.723658 0 0 -0.034319 0 3.968958 0 0 -0.032624 0 3.988132 0 0 -0.079547 -0.035412 0 3.956322 0 +C C31 1 0.33226356 0.44942478 0.82292041 1 0 -0.019944 0 3.723705 0 0 -0.03439 0 3.969051 0 0 -0.032692 0 3.988225 0 0 -0.079612 -0.035487 0 3.956416 0 +C C32 1 0.53665264 0.41486902 0.14648732 1 0 -0.14311 0 3.695493 0 0 -0.159205 0 3.940775 0 0 -0.165443 0 3.95971 0 0 -0.091413 -0.155835 0 3.92936 0 +C C33 1 0.46336009 0.58513757 0.85351661 1 0 -0.143035 0 3.695401 0 0 -0.159182 0 3.940694 0 0 -0.165426 0 3.959617 0 0 -0.09144 -0.155818 0 3.929273 0 +C C34 1 0.77413625 0.10740811 0.41866430 1 0 0.667942 0 3.807029 0 0 0.613753 0 4.106614 0 0 0.647848 0 4.099372 0 0 0.236557 0.590576 0 4.111377 0 +C C35 1 0.22584409 0.89257621 0.58132451 1 0 0.66762 0 3.806969 0 0 0.613443 0 4.106596 0 0 0.647524 0 4.099351 0 0 0.236432 0.590275 0 4.111349 0 +I I36 1 0.29592881 0.85172811 0.08822738 1 0 -0.35229 0 1.803174 0 0 -0.294124 0 2.267399 0 0 -0.313979 0 2.22546 0 0 -0.150647 -0.281009 0 2.295239 0 +I I37 1 0.70408388 0.14827342 0.91176968 1 0 -0.352299 0 1.803156 0 0 -0.294131 0 2.267408 0 0 -0.313991 0 2.225455 0 0 -0.150653 -0.281011 0 2.295244 0 +N N38 1 0.22307230 0.20346991 0.18494997 1 0 -0.300811 0 3.318566 0 0 -0.229514 0 3.60603 0 0 -0.243874 0 3.614144 0 0 -0.35252 -0.221435 0 3.600481 0 +N N39 1 0.77694579 0.79653262 0.81504901 1 0 -0.300773 0 3.318315 0 0 -0.229517 0 3.605788 0 0 -0.243849 0 3.613887 0 0 -0.352522 -0.221446 0 3.600231 0 +O O40 1 0.68298243 0.98269797 0.39104363 1 0 -0.561586 0 1.999336 0 0 -0.511691 0 2.219393 0 0 -0.533533 0 2.210322 0 0 -0.283357 -0.496768 0 2.224993 0 +O O41 1 0.31700835 0.01730971 0.60894729 1 0 -0.561528 0 1.998676 0 0 -0.511592 0 2.218799 0 0 -0.533442 0 2.209741 0 0 -0.283301 -0.496671 0 2.224397 0 +O O42 1 0.70071906 0.17218996 0.50748754 1 0 -0.542814 0 2.1171 0 0 -0.487783 0 2.337264 0 0 -0.51138 0 2.325214 0 0 -0.318053 -0.471476 0 2.345262 0 +O O43 1 0.29926242 0.82780756 0.49250633 1 0 -0.54256 0 2.117595 0 0 -0.48762 0 2.337721 0 0 -0.511212 0 2.325667 0 0 -0.317982 -0.471314 0 2.345715 0 diff --git a/qmof_database/relaxed_structures/qmof-dda1f10.cif b/qmof_database/relaxed_structures/qmof-dda1f10.cif new file mode 100644 index 0000000000000000000000000000000000000000..d45bbf8e2bfbb9f8696213a43b550e1a06470b48 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-dda1f10.cif @@ -0,0 +1,125 @@ +# generated using pymatgen +data_ZnH12C22N3O8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 15.91450904 +_cell_length_b 17.26625766 +_cell_length_c 17.97687735 +_cell_angle_alpha 89.77969964 +_cell_angle_beta 92.40685019 +_cell_angle_gamma 95.69395666 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH12C22N3O8 +_chemical_formula_sum 'Zn2 H24 C44 N6 O16' +_cell_volume 4911.04940940 +_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 0.41089545 0.49612654 0.49661001 1 1.280488 0 0.667197 0.814502 0 2.435757 0 +Zn Zn1 1 0.58933379 0.50381842 0.50331343 1 1.286445 0 0.667479 0.815006 0 2.43376 0 +H H2 1 0.71697004 0.42671472 0.42383703 1 0.121225 0 0.133138 0.108124 0 0.961517 0 +H H3 1 0.87625065 0.42961906 0.42438077 1 0.136015 0 0.122224 0.130312 0 0.995059 0 +H H4 1 0.88878951 0.60101917 0.59959693 1 0.12858 0 0.126481 0.137513 0 0.970373 0 +H H5 1 0.72840991 0.59098433 0.59188585 1 0.138919 0 0.133755 0.109134 0 0.959713 0 +H H6 1 0.11146480 0.40031180 0.39927725 1 0.14506 0 0.126603 0.137892 0 0.969675 0 +H H7 1 0.12394581 0.56950643 0.57647774 1 0.135992 0 0.123212 0.132255 0 0.992936 0 +H H8 1 0.28318772 0.57236571 0.57707403 1 0.12335 0 0.133447 0.109999 0 0.959723 0 +H H9 1 0.27176278 0.41028820 0.40701092 1 0.126094 0 0.134482 0.109354 0 0.959288 0 +H H10 1 0.62109277 0.25908529 0.50501047 1 0.114087 0 0.104331 0.109161 0 0.998521 0 +H H11 1 0.61380481 0.11283336 0.50513267 1 0.10562 0 0.105112 0.105329 0 1.017121 0 +H H12 1 0.34267790 0.10000682 0.49342311 1 0.115 0 0.107239 0.10918 0 0.994102 0 +H H13 1 0.35017667 0.24669627 0.49292458 1 0.098052 0 0.10463 0.109622 0 0.997214 0 +H H14 1 0.65712344 0.89988202 0.50610175 1 0.115971 0 0.107103 0.109332 0 0.993836 0 +H H15 1 0.38600314 0.88700512 0.49613249 1 0.107183 0 0.105181 0.105276 0 1.017934 0 +H H16 1 0.37871301 0.74079238 0.49637140 1 0.110797 0 0.104356 0.108881 0 0.998236 0 +H H17 1 0.64959053 0.75319074 0.50605719 1 0.09766 0 0.104712 0.109614 0 0.997476 0 +H H18 1 0.36473986 0.48307707 0.73366533 1 0.141522 0 0.120502 0.131804 0 0.985683 0 +H H19 1 0.63624154 0.51572129 0.74422038 1 0.128751 0 0.119301 0.130154 0 0.989138 0 +H H20 1 0.36551155 0.50573415 0.25606244 1 0.145641 0 0.119825 0.131078 0 0.985854 0 +H H21 1 0.63440614 0.49500231 0.26588592 1 0.150686 0 0.11903 0.130519 0 0.989556 0 +H H22 1 0.61485727 0.58843720 0.96227734 1 0.600266 0 0.319971 0.353799 0 0.915405 0 +H H23 1 0.38373427 0.40925373 0.95221335 1 0.604337 0 0.32244 0.356892 0 0.90843 0 +H H24 1 0.60466965 0.42041991 0.04584472 1 0.621245 0 0.318898 0.352758 0 0.915968 0 +H H25 1 0.39357434 0.58182313 0.03959476 1 0.596817 0 0.321937 0.355168 0 0.909982 0 +C C26 1 0.49086990 0.34823600 0.49830930 1 1.525929 0 0.213945 0.590206 0 4.172347 0 +C C27 1 0.50000110 0.50018905 0.35367874 1 1.61407 0 0.216017 0.587505 0 4.180901 0 +C C28 1 0.50892726 0.65167301 0.50163871 1 1.522296 0 0.21435 0.590871 0 4.172812 0 +C C29 1 0.50066823 0.49958117 0.64624229 1 1.619048 0 0.216697 0.588748 0 4.182112 0 +C C30 1 0.75803094 0.46403767 0.46174440 1 0.524531 0 0.067336 0.117301 0 3.901624 0 +C C31 1 0.84527833 0.46554411 0.46225879 1 -0.0258 0 -0.064652 -0.176078 0 3.903671 0 +C C32 1 0.89326836 0.51555963 0.51276720 1 0.36998 0 0.109401 0.202073 0 4.02469 0 +C C33 1 0.85207327 0.56194536 0.56032107 1 0.048928 0 -0.059969 -0.174746 0 3.898847 0 +C C34 1 0.76421723 0.55656539 0.55623356 1 0.422044 0 0.069577 0.117001 0 3.897895 0 +C C35 1 0.14813971 0.43899274 0.43891679 1 0.029366 0 -0.059232 -0.174104 0 3.898581 0 +C C36 1 0.10693348 0.48471076 0.48709323 1 0.357135 0 0.10876 0.201654 0 4.025821 0 +C C37 1 0.15492406 0.53397240 0.53824751 1 -0.006114 0 -0.065934 -0.178845 0 3.903692 0 +C C38 1 0.24216926 0.53547006 0.53877407 1 0.494987 0 0.067159 0.115298 0 3.903148 0 +C C39 1 0.23597693 0.44432543 0.44303590 1 0.433556 0 0.068796 0.11606 0 3.899494 0 +C C40 1 0.48602527 0.26115886 0.49847058 1 0.060192 0 -0.013349 -0.025176 0 3.945986 0 +C C41 1 0.56053711 0.22348890 0.50209339 1 -0.116731 0 -0.082488 -0.082601 0 3.975141 0 +C C42 1 0.55677551 0.14294056 0.50232439 1 0.08083 0 -0.083206 -0.138446 0 3.948889 0 +C C43 1 0.47755453 0.09850414 0.49908935 1 0.256111 0 0.0866 0.170636 0 4.043693 0 +C C44 1 0.40307744 0.13593061 0.49575228 1 -0.042419 0 -0.079271 -0.139282 0 3.961308 0 +C C45 1 0.40730200 0.21673066 0.49537753 1 -0.028274 0 -0.084104 -0.086258 0 3.980347 0 +C C46 1 0.59672234 0.86396146 0.50403619 1 -0.038835 0 -0.079271 -0.139792 0 3.960772 0 +C C47 1 0.52224592 0.90139437 0.50123038 1 0.256564 0 0.086725 0.171684 0 4.043061 0 +C C48 1 0.44304516 0.85693498 0.49846004 1 0.079444 0 -0.082714 -0.138331 0 3.950905 0 +C C49 1 0.43925872 0.77639569 0.49875464 1 -0.118879 0 -0.083363 -0.082813 0 3.976387 0 +C C50 1 0.51376154 0.73873555 0.50166953 1 0.057763 0 -0.013217 -0.025666 0 3.947525 0 +C C51 1 0.59247315 0.78316029 0.50419920 1 -0.025095 0 -0.083823 -0.085664 0 3.979779 0 +C C52 1 0.50050392 0.49954388 0.73000754 1 -0.036162 0 0.000407 -0.002347 0 3.930269 0 +C C53 1 0.42426166 0.48996011 0.76624383 1 -0.024919 0 -0.05851 -0.078611 0 3.909852 0 +C C54 1 0.42296455 0.48755282 0.84373797 1 0.017702 0 -0.007773 -0.091665 0 3.94399 0 +C C55 1 0.50015164 0.49997144 0.88698262 1 0.09661 0 -0.001525 0.072439 0 4.104397 0 +C C56 1 0.57756526 0.51225431 0.84966804 1 -0.063794 0 -0.007445 -0.090752 0 3.938714 0 +C C57 1 0.57652894 0.50929143 0.77212464 1 0.051145 0 -0.057269 -0.076763 0 3.910173 0 +C C58 1 0.49981900 0.50006066 0.96582741 1 -0.123337 0 -0.041612 -0.134762 0 4.185617 0 +C C59 1 0.49975371 0.49985494 0.03408499 1 -0.341081 0 -0.041939 -0.135971 0 4.186155 0 +C C60 1 0.49980016 0.49984720 0.11294339 1 0.120989 0 -0.001048 0.072879 0 4.10417 0 +C C61 1 0.42364158 0.50598731 0.15041226 1 -0.093656 0 -0.006992 -0.09016 0 3.941775 0 +C C62 1 0.42454635 0.50367023 0.22797709 1 0.046756 0 -0.057563 -0.077917 0 3.909862 0 +C C63 1 0.49991448 0.50020248 0.26992030 1 -0.034855 0 0.000764 -0.000924 0 3.930069 0 +C C64 1 0.57521110 0.49659413 0.23351941 1 -0.041776 0 -0.05778 -0.079132 0 3.912029 0 +C C65 1 0.57602994 0.49371373 0.15604048 1 0.026553 0 -0.006959 -0.088776 0 3.938918 0 +C C66 1 0.66382588 0.52887641 0.88745608 1 1.538338 0 0.229258 0.569058 0 4.126365 0 +C C67 1 0.33662877 0.47235351 0.87519532 1 1.529685 0 0.229606 0.571147 0 4.128659 0 +C C68 1 0.66084480 0.48409448 0.12476434 1 1.528572 0 0.227528 0.565933 0 4.130322 0 +C C69 1 0.33871337 0.51416148 0.11254950 1 1.551103 0 0.22811 0.567669 0 4.130959 0 +N N70 1 0.71844943 0.50866926 0.50778259 1 -1.236147 0 -0.313259 -0.191879 0 3.50522 0 +N N71 1 0.98287890 0.52431627 0.51901728 1 -0.459323 0 -0.125991 -0.11151 0 3.222792 0 +N N72 1 0.01731364 0.47604503 0.48079155 1 -0.492748 0 -0.125753 -0.111128 0 3.224221 0 +N N73 1 0.28174241 0.49151202 0.49209533 1 -1.214035 0 -0.312647 -0.19033 0 3.506838 0 +N N74 1 0.46593488 0.01635581 0.49905606 1 -0.559445 0 -0.150514 -0.139429 0 3.283503 0 +N N75 1 0.53385268 0.98355171 0.50135219 1 -0.501249 0 -0.150826 -0.140464 0 3.283504 0 +O O76 1 0.42118352 0.37895685 0.49368755 1 -1.167597 0 -0.318069 -0.55085 0 2.335022 0 +O O77 1 0.56436412 0.38520099 0.50295978 1 -1.165902 0 -0.318342 -0.550278 0 2.333763 0 +O O78 1 0.57156965 0.50088371 0.38786318 1 -1.166779 0 -0.311323 -0.540191 0 2.315119 0 +O O79 1 0.42837427 0.49945619 0.38251397 1 -1.160265 0 -0.311704 -0.539806 0 2.312398 0 +O O80 1 0.57860970 0.62097360 0.50228350 1 -1.164293 0 -0.318078 -0.550287 0 2.334369 0 +O O81 1 0.43542516 0.61468777 0.50076838 1 -1.167971 0 -0.318575 -0.55137 0 2.335338 0 +O O82 1 0.42886387 0.49413390 0.61196097 1 -1.166979 0 -0.312442 -0.541335 0 2.314168 0 +O O83 1 0.57259742 0.50513723 0.61748801 1 -1.168124 0 -0.311184 -0.539436 0 2.31527 0 +O O84 1 0.67076127 0.57616442 0.94819664 1 -1.096337 0 -0.334159 -0.456243 0 2.228807 0 +O O85 1 0.72622838 0.50475135 0.86283562 1 -1.092789 0 -0.275954 -0.434198 0 2.029953 0 +O O86 1 0.32844565 0.42403957 0.93493843 1 -1.093813 0 -0.331789 -0.455915 0 2.228539 0 +O O87 1 0.27520789 0.49895893 0.84656000 1 -1.091999 0 -0.277058 -0.435831 0 2.028415 0 +O O88 1 0.66229322 0.43725844 0.06426902 1 -1.110844 0 -0.332077 -0.453763 0 2.230785 0 +O O89 1 0.72636455 0.51340195 0.15433557 1 -1.107706 0 -0.276406 -0.434258 0 2.030739 0 +O O90 1 0.33627479 0.56226044 0.05259122 1 -1.087098 0 -0.330277 -0.452702 0 2.230008 0 +O O91 1 0.27378386 0.48225584 0.13632375 1 -1.102862 0 -0.276187 -0.434036 0 2.028594 0 diff --git a/qmof_database/relaxed_structures/qmof-def4cfb.cif b/qmof_database/relaxed_structures/qmof-def4cfb.cif new file mode 100644 index 0000000000000000000000000000000000000000..fdb8ea1fcea77987aded48e35ef035535d001ca2 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-def4cfb.cif @@ -0,0 +1,188 @@ +# generated using pymatgen +data_LiH13C17N4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.87851732 +_cell_length_b 11.14550352 +_cell_length_c 17.30360000 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural LiH13C17N4 +_chemical_formula_sum 'Li4 H52 C68 N16' +_cell_volume 1519.42985119 +_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 +Li Li0 1 0.08722834 0.58961356 0.09365334 1 0 0.749452 0 0.570577 0 0 0.666819 0 0.738148 0 0 0.678534 0 0.721545 0 0.843537 0 0.558885 0.658647 0 0.749672 0 +Li Li1 1 0.58722724 0.41038523 0.90634608 1 0 0.749436 0 0.5706 0 0 0.66683 0 0.738128 0 0 0.678545 0 0.721525 0 0.843525 0 0.55888 0.658658 0 0.749652 0 +Li Li2 1 0.08722834 0.08961461 0.40634608 1 0 0.749448 0 0.570583 0 0 0.666844 0 0.738104 0 0 0.67856 0 0.7215 0 0.843527 0 0.55889 0.658673 0 0.749627 0 +Li Li3 1 0.58722851 0.91038507 0.59365334 1 0 0.749442 0 0.570596 0 0 0.666833 0 0.738121 0 0 0.678549 0 0.721517 0 0.843525 0 0.558891 0.658661 0 0.749645 0 +H H4 1 0.74563014 0.55062115 0.01842044 1 0 0.051568 0 0.961969 0 0 0.061301 0 1.031379 0 0 0.063009 0 1.029115 0 0.084828 0 0.123734 0.060094 0 1.032857 0 +H H5 1 0.24562997 0.44937853 0.98157898 1 0 0.051531 0 0.962011 0 0 0.061263 0 1.031429 0 0 0.06297 0 1.029165 0 0.084828 0 0.123714 0.060055 0 1.032907 0 +H H6 1 0.74563014 0.05062221 0.48157956 1 0 0.051556 0 0.961972 0 0 0.061292 0 1.031381 0 0 0.063 0 1.029117 0 0.084809 0 0.123725 0.060084 0 1.03286 0 +H H7 1 0.24563124 0.94937837 0.51842044 1 0 0.051561 0 0.961988 0 0 0.061293 0 1.031401 0 0 0.063001 0 1.029137 0 0.084824 0 0.123716 0.060086 0 1.032879 0 +H H8 1 0.70463004 0.10672286 0.98452056 1 0 0.094477 0 0.970663 0 0 0.106716 0 1.031829 0 0 0.109597 0 1.030153 0 0.054775 0 0.096931 0.104649 0 1.033078 0 +H H9 1 0.20462987 0.89327683 0.01547944 1 0 0.09447 0 0.970654 0 0 0.106706 0 1.031824 0 0 0.109588 0 1.030148 0 0.054777 0 0.096927 0.10464 0 1.033072 0 +H H10 1 0.70463004 0.60672270 0.51547944 1 0 0.094481 0 0.970647 0 0 0.106717 0 1.031816 0 0 0.109598 0 1.030139 0 0.054778 0 0.096926 0.10465 0 1.033064 0 +H H11 1 0.20462987 0.39327609 0.48452056 1 0 0.094472 0 0.970661 0 0 0.106708 0 1.031828 0 0 0.10959 0 1.030153 0 0.054781 0 0.096929 0.104642 0 1.033077 0 +H H12 1 0.93663055 0.97753771 0.03600580 1 0 0.073076 0 0.986511 0 0 0.084173 0 1.05054 0 0 0.086442 0 1.050081 0 0.076204 0 0.087681 0.082565 0 1.050898 0 +H H13 1 0.43663038 0.02246287 0.96399420 1 0 0.073081 0 0.986488 0 0 0.084179 0 1.050516 0 0 0.086449 0 1.050057 0 0.076207 0 0.087687 0.082572 0 1.050874 0 +H H14 1 0.93663182 0.47753787 0.46399362 1 0 0.073096 0 0.986501 0 0 0.084192 0 1.050532 0 0 0.086462 0 1.050074 0 0.076217 0 0.087691 0.082584 0 1.05089 0 +H H15 1 0.43663165 0.52246182 0.53600580 1 0 0.073083 0 0.986509 0 0 0.084178 0 1.050539 0 0 0.086448 0 1.050081 0 0.076213 0 0.087687 0.082571 0 1.050896 0 +H H16 1 0.18628124 0.06654253 0.10219434 1 0 0.073955 0 0.97806 0 0 0.086072 0 1.039328 0 0 0.088598 0 1.039042 0 0.046025 0 0.087854 0.084297 0 1.039558 0 +H H17 1 0.68628014 0.93345715 0.89780566 1 0 0.07394 0 0.978066 0 0 0.086067 0 1.039321 0 0 0.088595 0 1.039034 0 0.046038 0 0.08786 0.084293 0 1.03955 0 +H H18 1 0.18628124 0.56654327 0.39780508 1 0 0.073946 0 0.978027 0 0 0.086063 0 1.039296 0 0 0.088589 0 1.03901 0 0.046098 0 0.087845 0.084288 0 1.039527 0 +H H19 1 0.68628014 0.43345731 0.60219492 1 0 0.073967 0 0.978063 0 0 0.086087 0 1.039325 0 0 0.088614 0 1.039038 0 0.046099 0 0.087861 0.084313 0 1.039556 0 +H H20 1 0.21102321 0.28748006 0.12037148 1 0 0.096531 0 0.958451 0 0 0.108851 0 1.0153 0 0 0.111991 0 1.014271 0 0.043206 0 0.099559 0.106624 0 1.016083 0 +H H21 1 0.71102338 0.71251873 0.87962794 1 0 0.09657 0 0.958482 0 0 0.108895 0 1.015316 0 0 0.112035 0 1.014287 0 0.043202 0 0.099584 0.106669 0 1.016099 0 +H H22 1 0.21102321 0.78748169 0.37962794 1 0 0.096569 0 0.958482 0 0 0.108893 0 1.015318 0 0 0.112033 0 1.014289 0 0.043198 0 0.099567 0.106666 0 1.016102 0 +H H23 1 0.71102211 0.21251889 0.62037264 1 0 0.096525 0 0.958454 0 0 0.108846 0 1.0153 0 0 0.111987 0 1.01427 0 0.043208 0 0.099551 0.106621 0 1.016083 0 +H H24 1 0.82269921 0.75556030 0.03574285 1 0 0.073002 0 0.94115 0 0 0.080794 0 1.006448 0 0 0.083223 0 1.004635 0 0.060637 0 0.120417 0.078998 0 1.007851 0 +H H25 1 0.32269904 0.24443938 0.96425657 1 0 0.072998 0 0.941133 0 0 0.080826 0 1.006401 0 0 0.083257 0 1.004585 0 0.060622 0 0.12043 0.079027 0 1.007803 0 +H H26 1 0.82270048 0.25556046 0.46425715 1 0 0.072962 0 0.941134 0 0 0.080757 0 1.006443 0 0 0.083187 0 1.004629 0 0.060633 0 0.120395 0.078961 0 1.007846 0 +H H27 1 0.32269777 0.74443922 0.53574285 1 0 0.072982 0 0.941153 0 0 0.080805 0 1.006426 0 0 0.083235 0 1.004611 0 0.06061 0 0.120412 0.079007 0 1.007827 0 +H H28 1 0.58225042 0.87243255 0.08962701 1 0 0.106926 0 0.980099 0 0 0.1135 0 1.047013 0 0 0.115603 0 1.048686 0 0.124758 0 0.104453 0.111956 0 1.046044 0 +H H29 1 0.08225152 0.12756714 0.91037241 1 0 0.106916 0 0.980106 0 0 0.113491 0 1.047017 0 0 0.115594 0 1.048689 0 0.124773 0 0.104453 0.111946 0 1.046048 0 +H H30 1 0.58225169 0.37243360 0.41037414 1 0 0.106902 0 0.980113 0 0 0.113476 0 1.047031 0 0 0.115577 0 1.048706 0 0.124736 0 0.10443 0.111932 0 1.046062 0 +H H31 1 0.08225152 0.62756608 0.58962759 1 0 0.106922 0 0.980136 0 0 0.113493 0 1.047052 0 0 0.115597 0 1.048723 0 0.124761 0 0.104457 0.111949 0 1.046083 0 +H H32 1 0.78182477 0.79501119 0.31775122 1 0 0.117995 0 0.965967 0 0 0.126103 0 1.026059 0 0 0.128646 0 1.026834 0 0.076986 0 0.110716 0.12427 0 1.025652 0 +H H33 1 0.28182333 0.20498850 0.68224820 1 0 0.118001 0 0.965949 0 0 0.126109 0 1.02605 0 0 0.128651 0 1.026825 0 0.076971 0 0.110707 0.124276 0 1.025643 0 +H H34 1 0.78182350 0.29501135 0.18224936 1 0 0.118021 0 0.965941 0 0 0.12613 0 1.026033 0 0 0.128672 0 1.026808 0 0.077002 0 0.110731 0.124297 0 1.025626 0 +H H35 1 0.28182460 0.70498834 0.81775180 1 0 0.118013 0 0.965936 0 0 0.126119 0 1.026039 0 0 0.128661 0 1.026814 0 0.076972 0 0.110708 0.124286 0 1.025632 0 +H H36 1 0.01120896 0.67875893 0.25418237 1 0 0.069583 0 0.958909 0 0 0.073601 0 1.031835 0 0 0.075767 0 1.030805 0 0.093974 0 0.114933 0.072032 0 1.032567 0 +H H37 1 0.51120786 0.32124166 0.74581763 1 0 0.06959 0 0.958916 0 0 0.073605 0 1.031839 0 0 0.075771 0 1.03081 0 0.093978 0 0.114937 0.072037 0 1.03257 0 +H H38 1 0.01121023 0.17875908 0.24581763 1 0 0.069579 0 0.958882 0 0 0.0736 0 1.031804 0 0 0.075767 0 1.030774 0 0.094004 0 0.114931 0.072031 0 1.032537 0 +H H39 1 0.51120913 0.82124150 0.75418179 1 0 0.069596 0 0.958903 0 0 0.073611 0 1.031826 0 0 0.075778 0 1.030796 0 0.09398 0 0.114937 0.072043 0 1.032558 0 +H H40 1 0.09743331 0.95954391 0.24590721 1 0 0.070986 0 0.933412 0 0 0.080361 0 0.996287 0 0 0.082602 0 0.995248 0 0.072727 0 0.117891 0.078719 0 0.997091 0 +H H41 1 0.59743348 0.04045488 0.75409163 1 0 0.070978 0 0.933426 0 0 0.080325 0 0.996332 0 0 0.08255 0 0.995311 0 0.072698 0 0.117873 0.078683 0 0.997136 0 +H H42 1 0.09743077 0.45954765 0.25409221 1 0 0.070958 0 0.933427 0 0 0.080331 0 0.996305 0 0 0.082556 0 0.995285 0 0.072662 0 0.117877 0.078689 0 0.997109 0 +H H43 1 0.59743348 0.54045382 0.74590837 1 0 0.070981 0 0.933431 0 0 0.080326 0 0.996337 0 0 0.082552 0 0.995316 0 0.072703 0 0.117867 0.078684 0 0.997141 0 +H H44 1 0.31954743 0.84568454 0.17382048 1 0 0.113786 0 0.942071 0 0 0.123756 0 1.002826 0 0 0.126872 0 1.002325 0 0.095045 0 0.11364 0.121515 0 1.003345 0 +H H45 1 0.81954507 0.15431784 0.82617779 1 0 0.113787 0 0.942071 0 0 0.123775 0 1.00281 0 0 0.126889 0 1.002307 0 0.095127 0 0.113667 0.121534 0 1.003328 0 +H H46 1 0.31954363 0.34568559 0.32617895 1 0 0.113789 0 0.942079 0 0 0.123747 0 1.002851 0 0 0.12686 0 1.002349 0 0.094961 0 0.113663 0.121508 0 1.003367 0 +H H47 1 0.81954507 0.65431768 0.67382221 1 0 0.1138 0 0.942069 0 0 0.123788 0 1.002806 0 0 0.126903 0 1.002303 0 0.095129 0 0.113668 0.121548 0 1.003323 0 +H H48 1 0.69097519 0.00108833 0.32847962 1 0 0.112988 0 0.96196 0 0 0.120291 0 1.027126 0 0 0.123072 0 1.02726 0 0.102233 0 0.110958 0.118301 0 1.02716 0 +H H49 1 0.19097502 0.99891225 0.67152096 1 0 0.113004 0 0.961945 0 0 0.120307 0 1.027104 0 0 0.123087 0 1.027238 0 0.102238 0 0.110968 0.118317 0 1.027138 0 +H H50 1 0.69097392 0.50108817 0.17152038 1 0 0.113033 0 0.961975 0 0 0.120326 0 1.027142 0 0 0.123106 0 1.027276 0 0.10224 0 0.110974 0.118336 0 1.027177 0 +H H51 1 0.19097629 0.49891151 0.82847904 1 0 0.113008 0 0.961977 0 0 0.12031 0 1.027135 0 0 0.12309 0 1.027269 0 0.102223 0 0.110966 0.11832 0 1.02717 0 +H H52 1 0.45378462 0.10966844 0.39309970 1 0 0.076445 0 0.957385 0 0 0.082323 0 1.024813 0 0 0.083889 0 1.024992 0 0.101453 0 0.119601 0.081131 0 1.024783 0 +H H53 1 0.95378606 0.89033304 0.60689972 1 0 0.07645 0 0.957361 0 0 0.082332 0 1.02479 0 0 0.083898 0 1.024969 0 0.101441 0 0.119593 0.08114 0 1.02476 0 +H H54 1 0.45378589 0.60966739 0.10689914 1 0 0.076475 0 0.957362 0 0 0.082353 0 1.024788 0 0 0.08392 0 1.024967 0 0.101445 0 0.119621 0.08114 0 1.024778 0 +H H55 1 0.95378733 0.39033230 0.89309970 1 0 0.076462 0 0.957365 0 0 0.082348 0 1.02478 0 0 0.083914 0 1.024959 0 0.101459 0 0.11959 0.081156 0 1.024751 0 +C C56 1 0.79952226 0.46175123 0.02762720 1 0 0.24187 0 3.835812 0 0 0.196671 0 4.117106 0 0 0.211277 0 4.128372 0 0.947881 0 0.127179 0.187283 0 4.108858 0 +C C57 1 0.29952209 0.53824755 0.97237280 1 0 0.241906 0 3.835798 0 0 0.196704 0 4.117091 0 0 0.211311 0 4.128357 0 0.947857 0 0.127192 0.187316 0 4.108843 0 +C C58 1 0.79952226 0.96175197 0.47237280 1 0 0.241884 0 3.835757 0 0 0.196681 0 4.117054 0 0 0.211286 0 4.12832 0 0.947879 0 0.127197 0.187293 0 4.108807 0 +C C59 1 0.29952336 0.03824861 0.52762720 1 0 0.241876 0 3.835861 0 0 0.196678 0 4.117158 0 0 0.211284 0 4.128424 0 0.947894 0 0.127192 0.18729 0 4.10891 0 +C C60 1 0.97040086 0.32234703 0.06243787 1 0 0.14382 0 3.852852 0 0 0.14705 0 4.094866 0 0 0.150075 0 4.118191 0 0.38903 0 0.07419 0.145017 0 4.079055 0 +C C61 1 0.47040069 0.67765265 0.93756155 1 0 0.143828 0 3.852849 0 0 0.147046 0 4.094875 0 0 0.15007 0 4.1182 0 0.389032 0 0.074188 0.145014 0 4.079062 0 +C C62 1 0.97040086 0.82234777 0.43756155 1 0 0.143873 0 3.852822 0 0 0.147098 0 4.094846 0 0 0.150122 0 4.11817 0 0.389041 0 0.074202 0.145066 0 4.079032 0 +C C63 1 0.47040069 0.17765281 0.56243903 1 0 0.143841 0 3.852796 0 0 0.147072 0 4.09482 0 0 0.150097 0 4.118145 0 0.389022 0 0.074184 0.145039 0 4.079009 0 +C C64 1 0.82785881 0.27089220 0.02280970 1 0 0.148425 0 3.862013 0 0 0.15158 0 4.10293 0 0 0.155004 0 4.125251 0 0.375418 0 0.073565 0.149288 0 4.087746 0 +C C65 1 0.32785864 0.72910748 0.97718972 1 0 0.148406 0 3.862067 0 0 0.151576 0 4.102966 0 0 0.155 0 4.125287 0 0.375423 0 0.073558 0.149284 0 4.087781 0 +C C66 1 0.82785754 0.77089205 0.47718972 1 0 0.148382 0 3.862049 0 0 0.151534 0 4.102974 0 0 0.154958 0 4.125294 0 0.37543 0 0.073551 0.149241 0 4.08779 0 +C C67 1 0.32785864 0.22910764 0.52280970 1 0 0.148403 0 3.862049 0 0 0.151548 0 4.102977 0 0 0.154973 0 4.125298 0 0.375423 0 0.073553 0.149257 0 4.087794 0 +C C68 1 0.81425219 0.14628321 0.01337121 1 0 -0.165998 0 3.786915 0 0 -0.181489 0 4.032023 0 0 -0.183519 0 4.050931 0 -0.027361 0 -0.106318 -0.17999 0 4.019043 0 +C C69 1 0.31425202 0.85371648 0.98662879 1 0 -0.165985 0 3.786894 0 0 -0.181476 0 4.031994 0 0 -0.183506 0 4.050902 0 -0.027351 0 -0.106302 -0.179978 0 4.019014 0 +C C70 1 0.81425219 0.64628305 0.48662822 1 0 -0.165995 0 3.786968 0 0 -0.181479 0 4.032068 0 0 -0.183509 0 4.050976 0 -0.027364 0 -0.106304 -0.179981 0 4.019089 0 +C C71 1 0.31425202 0.35371664 0.51337178 1 0 -0.165974 0 3.786966 0 0 -0.181455 0 4.032066 0 0 -0.183486 0 4.050975 0 -0.027363 0 -0.106292 -0.179957 0 4.019087 0 +C C72 1 0.94440866 0.07464355 0.04267262 1 0 -0.111573 0 3.858963 0 0 -0.124927 0 4.111642 0 0 -0.127351 0 4.134883 0 -0.092819 0 -0.119864 -0.123113 0 4.095616 0 +C C73 1 0.44440976 0.92535613 0.95732680 1 0 -0.111581 0 3.858964 0 0 -0.124936 0 4.111641 0 0 -0.127359 0 4.134883 0 -0.092813 0 -0.119877 -0.123123 0 4.095616 0 +C C74 1 0.94440866 0.57464429 0.45732680 1 0 -0.11159 0 3.85902 0 0 -0.124946 0 4.111697 0 0 -0.12737 0 4.134939 0 -0.092812 0 -0.119868 -0.123133 0 4.095671 0 +C C75 1 0.44440849 0.42535629 0.54267320 1 0 -0.111558 0 3.859012 0 0 -0.124909 0 4.111682 0 0 -0.127333 0 4.134924 0 -0.092821 0 -0.119861 -0.123096 0 4.095657 0 +C C76 1 0.08627131 0.12529089 0.08051562 1 0 -0.111544 0 3.848481 0 0 -0.124059 0 4.099792 0 0 -0.126968 0 4.122875 0 -0.117161 0 -0.118604 -0.121949 0 4.083895 0 +C C77 1 0.58627021 0.87470880 0.91948438 1 0 -0.111505 0 3.848516 0 0 -0.124027 0 4.099824 0 0 -0.126937 0 4.122906 0 -0.117173 0 -0.118599 -0.121918 0 4.083928 0 +C C78 1 0.08627131 0.62529162 0.41948381 1 0 -0.111528 0 3.848467 0 0 -0.124042 0 4.09978 0 0 -0.126951 0 4.122864 0 -0.117223 0 -0.118601 -0.121932 0 4.083884 0 +C C79 1 0.58627021 0.37470896 0.58051677 1 0 -0.111596 0 3.848535 0 0 -0.124116 0 4.099851 0 0 -0.127025 0 4.122933 0 -0.117229 0 -0.118631 -0.122006 0 4.083955 0 +C C80 1 0.10127540 0.24901701 0.09090594 1 0 -0.169707 0 3.787979 0 0 -0.182866 0 4.034756 0 0 -0.185414 0 4.054314 0 -0.057584 0 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1 0.30884745 0.73447018 0.59824256 1 0 0.132991 0 3.734412 0 0 0.106932 0 3.99099 0 0 0.112093 0 4.008535 0 0.492761 0 0.053022 0.103626 0 3.979095 0 +C C88 1 0.67388695 0.83099252 0.12856573 1 0 -0.156435 0 3.696619 0 0 -0.174261 0 3.941881 0 0 -0.18142 0 3.96436 0 0.001192 0 -0.079057 -0.169593 0 3.926757 0 +C C89 1 0.17389059 0.16900537 0.87143427 1 0 -0.156442 0 3.696613 0 0 -0.174301 0 3.941869 0 0 -0.181462 0 3.964349 0 0.001199 0 -0.079096 -0.16963 0 3.926745 0 +C C90 1 0.67388695 0.33099447 0.37143542 1 0 -0.156398 0 3.696565 0 0 -0.174229 0 3.941807 0 0 -0.181386 0 3.964286 0 0.001192 0 -0.079025 -0.16956 0 3.926686 0 +C C91 1 0.17388932 0.66900432 0.62856573 1 0 -0.156412 0 3.696578 0 0 -0.174264 0 3.941822 0 0 -0.181424 0 3.964302 0 0.001201 0 -0.079068 -0.169595 0 3.9267 0 +C C92 1 0.66206620 0.84432345 0.20891722 1 0 0.091668 0 3.768417 0 0 0.104861 0 3.993821 0 0 0.10811 0 4.01501 0 -0.083683 0 0.012202 0.102849 0 3.979271 0 +C C93 1 0.16206730 0.15567623 0.79108220 1 0 0.091625 0 3.768583 0 0 0.104901 0 3.993844 0 0 0.108152 0 4.015031 0 -0.083681 0 0.012226 0.102884 0 3.979302 0 +C C94 1 0.66206620 0.34432361 0.29108278 1 0 0.091588 0 3.76848 0 0 0.10483 0 3.993831 0 0 0.108076 0 4.015023 0 -0.083673 0 0.012188 0.102814 0 3.979289 0 +C C95 1 0.16206730 0.65567518 0.70891780 1 0 0.091582 0 3.768593 0 0 0.104866 0 3.993847 0 0 0.108114 0 4.015036 0 -0.083694 0 0.012181 0.102848 0 3.979308 0 +C C96 1 0.78625835 0.78918911 0.25492325 1 0 -0.158031 0 3.68967 0 0 -0.174251 0 3.929931 0 0 -0.180809 0 3.95072 0 0.04929 0 -0.078601 -0.169996 0 3.915925 0 +C C97 1 0.28625818 0.21081147 0.74507617 1 0 -0.157992 0 3.6897 0 0 -0.174249 0 3.929937 0 0 -0.180808 0 3.950726 0 0.04928 0 -0.078557 -0.169993 0 3.915935 0 +C C98 1 0.78625708 0.28918927 0.24507732 1 0 -0.158012 0 3.689628 0 0 -0.174252 0 3.929881 0 0 -0.180809 0 3.95067 0 0.049282 0 -0.078596 -0.169995 0 3.915877 0 +C C99 1 0.28625818 0.71081131 0.75492383 1 0 -0.158003 0 3.689682 0 0 -0.174258 0 3.929915 0 0 -0.180816 0 3.950705 0 0.049285 0 -0.078554 -0.170002 0 3.915913 0 +C C100 1 0.91452867 0.72362186 0.21939943 1 0 0.129055 0 3.747685 0 0 0.103279 0 4.004154 0 0 0.108828 0 4.02125 0 0.440031 0 0.049793 0.099762 0 3.992456 0 +C C101 1 0.41452850 0.27637782 0.78060057 1 0 0.129022 0 3.74766 0 0 0.103258 0 4.004119 0 0 0.108808 0 4.021215 0 0.440036 0 0.04978 0.099741 0 3.992422 0 +C C102 1 0.91452994 0.22362202 0.28060115 1 0 0.129085 0 3.747564 0 0 0.103309 0 4.004034 0 0 0.108859 0 4.021129 0 0.440044 0 0.049819 0.099793 0 3.992337 0 +C C103 1 0.41452850 0.77637767 0.71939943 1 0 0.129022 0 3.747664 0 0 0.103259 0 4.004122 0 0 0.108808 0 4.021218 0 0.440039 0 0.049783 0.099742 0 3.992424 0 +C C104 1 0.23116278 0.96815814 0.26173918 1 0 0.131962 0 3.747366 0 0 0.10533 0 4.00676 0 0 0.110973 0 4.024176 0 0.483059 0 0.051671 0.101749 0 3.994875 0 +C C105 1 0.73116295 0.03184064 0.73826082 1 0 0.132004 0 3.747371 0 0 0.105396 0 4.006767 0 0 0.111052 0 4.024181 0 0.483099 0 0.051702 0.101815 0 3.994882 0 +C C106 1 0.23116152 0.46816099 0.23826140 1 0 0.131999 0 3.747337 0 0 0.105371 0 4.006726 0 0 0.111027 0 4.024141 0 0.483107 0 0.0517 0.10179 0 3.994842 0 +C C107 1 0.73116295 0.53183959 0.76173860 1 0 0.132022 0 3.747381 0 0 0.105415 0 4.006771 0 0 0.111072 0 4.024187 0 0.483088 0 0.051715 0.101834 0 3.994887 0 +C C108 1 0.35520135 0.90471731 0.22144467 1 0 -0.166419 0 3.700909 0 0 -0.183585 0 3.942972 0 0 -0.190848 0 3.963755 0 -0.030579 0 -0.079895 -0.178875 0 3.928942 0 +C C109 1 0.85520152 0.09528147 0.77855591 1 0 -0.166435 0 3.70091 0 0 -0.18364 0 3.942968 0 0 -0.190897 0 3.963742 0 -0.030638 0 -0.079968 -0.17893 0 3.928939 0 +C C110 1 0.35520008 0.40472106 0.27855649 1 0 -0.166462 0 3.700917 0 0 -0.183621 0 3.943004 0 0 -0.190877 0 3.963776 0 -0.030443 0 -0.079982 -0.178911 0 3.928975 0 +C C111 1 0.85520152 0.59528132 0.72144409 1 0 -0.166493 0 3.700949 0 0 -0.183695 0 3.94301 0 0 -0.190955 0 3.963785 0 -0.030637 0 -0.079986 -0.178985 0 3.928981 0 +C C112 1 0.52479798 0.91409598 0.24547493 1 0 0.09801 0 3.766802 0 0 0.1136 0 3.988154 0 0 0.117376 0 4.009278 0 -0.086296 0 0.013882 0.111252 0 3.973649 0 +C C113 1 0.02479781 0.08590460 0.75452565 1 0 0.098013 0 3.766873 0 0 0.113622 0 3.988147 0 0 0.117396 0 4.009273 0 -0.086318 0 0.013893 0.111275 0 3.973643 0 +C C114 1 0.52479671 0.41409614 0.25452565 1 0 0.098073 0 3.766777 0 0 0.113637 0 3.988124 0 0 0.117414 0 4.00925 0 -0.086308 0 0.013914 0.111291 0 3.973621 0 +C C115 1 0.02479781 0.58590444 0.74547435 1 0 0.098071 0 3.766881 0 0 0.113667 0 3.988163 0 0 0.117446 0 4.009287 0 -0.086311 0 0.013927 0.111321 0 3.973658 0 +C C116 1 0.56125535 0.99020291 0.30779838 1 0 -0.151863 0 3.685563 0 0 -0.169933 0 3.926802 0 0 -0.177048 0 3.9481 0 -0.00217 0 -0.077737 -0.165367 0 3.912502 0 +C C117 1 0.06125518 0.00979588 0.69220220 1 0 -0.151894 0 3.685496 0 0 -0.169968 0 3.926729 0 0 -0.177083 0 3.94803 0 -0.00218 0 -0.077778 -0.165402 0 3.91243 0 +C C118 1 0.56125535 0.49020486 0.19220220 1 0 -0.151949 0 3.685586 0 0 -0.169994 0 3.926831 0 0 -0.17711 0 3.948132 0 -0.002168 0 -0.077775 -0.165427 0 3.912525 0 +C C119 1 0.06125645 0.50979572 0.80779780 1 0 -0.151914 0 3.68554 0 0 -0.169988 0 3.926775 0 0 -0.177105 0 3.948077 0 -0.002178 0 -0.077784 -0.165421 0 3.912475 0 +C C120 1 0.42915181 0.05097392 0.34387237 1 0 0.136089 0 3.729346 0 0 0.111163 0 3.982748 0 0 0.11709 0 4.000685 0 0.488591 0 0.05319 0.107375 0 3.970565 0 +C C121 1 0.92915325 0.94902576 0.65612820 1 0 0.136094 0 3.729339 0 0 0.11115 0 3.982756 0 0 0.117076 0 4.000692 0 0.488584 0 0.053235 0.107362 0 3.970573 0 +C C122 1 0.42915181 0.55097556 0.15612820 1 0 0.136099 0 3.729325 0 0 0.111163 0 3.98273 0 0 0.117091 0 4.000666 0 0.488626 0 0.053227 0.107392 0 3.970552 0 +C C123 1 0.92915325 0.44902592 0.84387180 1 0 0.136096 0 3.729353 0 0 0.111155 0 3.982764 0 0 0.117083 0 4.000701 0 0.48862 0 0.053247 0.107368 0 3.970581 0 +N N124 1 0.94815937 0.44535000 0.06515927 1 0 -0.575312 0 3.110684 0 0 -0.526316 0 3.392481 0 0 -0.542822 0 3.404508 0 -1.295641 0 -0.463067 -0.515036 0 3.384001 0 +N N125 1 0.44815920 0.55464968 0.93484073 1 0 -0.575336 0 3.110692 0 0 -0.526344 0 3.392491 0 0 -0.54285 0 3.404516 0 -1.295645 0 -0.463078 -0.515065 0 3.38401 0 +N N126 1 0.94815937 0.94535074 0.43484073 1 0 -0.575334 0 3.11066 0 0 -0.526344 0 3.392458 0 0 -0.54285 0 3.404484 0 -1.295661 0 -0.463084 -0.515065 0 3.383977 0 +N N127 1 0.44816047 0.05464984 0.56515927 1 0 -0.575342 0 3.110706 0 0 -0.526353 0 3.392505 0 0 -0.54286 0 3.404532 0 -1.295661 0 -0.463074 -0.515073 0 3.384024 0 +N N128 1 0.72063052 0.36268079 0.00052590 1 0 -0.575662 0 3.096091 0 0 -0.526064 0 3.369591 0 0 -0.542207 0 3.380975 0 -1.261692 0 -0.4651 -0.51501 0 3.361464 0 +N N129 1 0.22063035 0.63731890 0.99947410 1 0 -0.57562 0 3.096059 0 0 -0.526017 0 3.369551 0 0 -0.542161 0 3.380937 0 -1.26168 0 -0.465075 -0.514961 0 3.361422 0 +N N130 1 0.72063052 0.86268153 0.49947352 1 0 -0.575631 0 3.096044 0 0 -0.526026 0 3.369538 0 0 -0.54217 0 3.380923 0 -1.26168 0 -0.465106 -0.514972 0 3.361411 0 +N N131 1 0.22063162 0.13731905 0.50052590 1 0 -0.575653 0 3.09615 0 0 -0.526045 0 3.369637 0 0 -0.542189 0 3.381022 0 -1.261679 0 -0.465092 -0.514991 0 3.361511 0 +N N132 1 0.92736612 0.71172289 0.14220856 1 0 -0.400443 0 3.190038 0 0 -0.348043 0 3.460137 0 0 -0.359093 0 3.473507 0 -1.249392 0 -0.400915 -0.340624 0 3.451017 0 +N N133 1 0.42736721 0.28827589 0.85779202 1 0 -0.400441 0 3.190022 0 0 -0.348051 0 3.460131 0 0 -0.359102 0 3.473502 0 -1.249321 0 -0.400945 -0.340631 0 3.451009 0 +N N134 1 0.92736738 0.21172395 0.35779202 1 0 -0.400485 0 3.190013 0 0 -0.348088 0 3.460118 0 0 -0.359139 0 3.473487 0 -1.249412 0 -0.400947 -0.340668 0 3.450997 0 +N N135 1 0.42736721 0.78827574 0.64220798 1 0 -0.40043 0 3.190022 0 0 -0.348038 0 3.460132 0 0 -0.359089 0 3.473503 0 -1.249385 0 -0.400936 -0.340618 0 3.451011 0 +N N136 1 0.26574670 0.03992462 0.32233986 1 0 -0.391655 0 3.167916 0 0 -0.339372 0 3.435708 0 0 -0.351211 0 3.450113 0 -1.239225 0 -0.383199 -0.331441 0 3.425876 0 +N N137 1 0.76574814 0.96007417 0.67766072 1 0 -0.391661 0 3.167913 0 0 -0.339369 0 3.435693 0 0 -0.351206 0 3.450089 0 -1.239221 0 -0.383188 -0.331436 0 3.42586 0 +N N138 1 0.26574670 0.53992715 0.17766014 1 0 -0.39168 0 3.167876 0 0 -0.339384 0 3.435672 0 0 -0.351222 0 3.45007 0 -1.239296 0 -0.383222 -0.33145 0 3.42583 0 +N N139 1 0.76574814 0.46007253 0.82233870 1 0 -0.391655 0 3.167903 0 0 -0.339365 0 3.435684 0 0 -0.351202 0 3.450082 0 -1.23926 0 -0.383187 -0.331433 0 3.425851 0 diff --git a/qmof_database/relaxed_structures/qmof-e0ecc74.cif b/qmof_database/relaxed_structures/qmof-e0ecc74.cif new file mode 100644 index 0000000000000000000000000000000000000000..6c5a80060d3e021a5f45268c950d5be9061a210b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e0ecc74.cif @@ -0,0 +1,119 @@ +# generated using pymatgen +data_NaH5C5N6O +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.62779193 +_cell_length_b 7.22231376 +_cell_length_c 16.65691414 +_cell_angle_alpha 88.51178705 +_cell_angle_beta 88.26709317 +_cell_angle_gamma 77.18453268 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NaH5C5N6O +_chemical_formula_sum 'Na4 H20 C20 N24 O4' +_cell_volume 776.96371564 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Na Na0 1 0.20323260 0.27089352 0.70176586 1 0 0.847487 0 0.449777 0 0 0.771009 0 0.640099 0 0 0.784463 0 0.61571 0 0 0.699641 0.761354 0 0.657332 0 +Na Na1 1 0.79676289 0.72910635 0.29823423 1 0 0.847475 0 0.449792 0 0 0.771003 0 0.640104 0 0 0.784454 0 0.615714 0 0 0.699642 0.761347 0 0.657337 0 +Na Na2 1 0.55160319 0.39269207 0.86501494 1 0 0.82186 0 0.466156 0 0 0.727442 0 0.673039 0 0 0.742626 0 0.648459 0 0 0.697772 0.716634 0 0.690296 0 +Na Na3 1 0.44839682 0.60730782 0.13498510 1 0 0.821857 0 0.466163 0 0 0.727453 0 0.673022 0 0 0.742629 0 0.648435 0 0 0.697767 0.716642 0 0.690277 0 +H H4 1 0.30658606 0.88754262 0.76298367 1 0 0.379074 0 0.943117 0 0 0.337892 0 1.024646 0 0 0.34896 0 1.008652 0 0 0.27638 0.330103 0 1.035848 0 +H H5 1 0.69341698 0.11245727 0.23701752 1 0 0.379079 0 0.943122 0 0 0.337896 0 1.024653 0 0 0.348963 0 1.008659 0 0 0.276368 0.330105 0 1.035857 0 +H H6 1 0.19209335 0.87852981 0.68144786 1 0 0.386971 0 0.926512 0 0 0.349389 0 1.003842 0 0 0.359565 0 0.98882 0 0 0.27803 0.342198 0 1.014439 0 +H H7 1 0.80791120 0.12147008 0.31855271 1 0 0.386947 0 0.926538 0 0 0.349376 0 1.003851 0 0 0.359552 0 0.988829 0 0 0.278005 0.342184 0 1.014448 0 +H H8 1 0.21139283 0.21695393 0.87088576 1 0 0.382787 0 0.9449 0 0 0.341719 0 1.025953 0 0 0.353342 0 1.009112 0 0 0.277436 0.333565 0 1.037748 0 +H H9 1 0.78860870 0.78304596 0.12911426 1 0 0.382813 0 0.94486 0 0 0.341745 0 1.025914 0 0 0.353367 0 1.009075 0 0 0.277445 0.33359 0 1.03771 0 +H H10 1 0.09899790 0.43631189 0.85640298 1 0 0.383408 0 0.938292 0 0 0.34397 0 1.017445 0 0 0.355013 0 1.001238 0 0 0.280071 0.336202 0 1.02883 0 +H H11 1 0.90100177 0.56368941 0.14359644 1 0 0.383412 0 0.938285 0 0 0.343978 0 1.017433 0 0 0.355019 0 1.001228 0 0 0.280076 0.336209 0 1.02882 0 +H H12 1 0.42472640 0.18707053 0.50353357 1 0 0.079619 0 0.975054 0 0 0.081084 0 1.050113 0 0 0.084631 0 1.047507 0 0 0.115145 0.078446 0 1.052222 0 +H H13 1 0.57527142 0.81293219 0.49646766 1 0 0.079613 0 0.975097 0 0 0.081085 0 1.050138 0 0 0.084631 0 1.047533 0 0 0.11515 0.078448 0 1.052247 0 +H H14 1 0.30707223 0.12898399 0.36564080 1 0 0.08976 0 0.943049 0 0 0.096991 0 1.009019 0 0 0.100175 0 1.006871 0 0 0.118469 0.094639 0 1.010728 0 +H H15 1 0.69292339 0.87102157 0.63435983 1 0 0.089788 0 0.942955 0 0 0.096995 0 1.008942 0 0 0.100178 0 1.006795 0 0 0.118495 0.094644 0 1.010648 0 +H H16 1 0.69327140 0.29797916 0.44625348 1 0 0.099643 0 0.938575 0 0 0.104578 0 1.006964 0 0 0.108192 0 1.003964 0 0 0.123109 0.101865 0 1.00941 0 +H H17 1 0.30672292 0.70201929 0.55374484 1 0 0.099612 0 0.938643 0 0 0.104581 0 1.007007 0 0 0.108197 0 1.004006 0 0 0.123108 0.101868 0 1.009458 0 +H H18 1 0.77547652 0.02118994 0.73740753 1 0 0.083577 0 0.947522 0 0 0.09107 0 1.010474 0 0 0.093289 0 1.009975 0 0 0.126296 0.08936 0 1.011111 0 +H H19 1 0.22452164 0.97881136 0.26259191 1 0 0.083607 0 0.947535 0 0 0.091098 0 1.01048 0 0 0.093318 0 1.009979 0 0 0.126315 0.08939 0 1.011114 0 +H H20 1 0.91651308 0.66532960 0.74450227 1 0 0.08487 0 0.970071 0 0 0.086231 0 1.045366 0 0 0.089604 0 1.04271 0 0 0.123973 0.083764 0 1.047388 0 +H H21 1 0.08348554 0.33467597 0.25549532 1 0 0.084904 0 0.970001 0 0 0.086194 0 1.045359 0 0 0.0896 0 1.042675 0 0 0.123933 0.083727 0 1.047379 0 +H H22 1 0.87984746 0.68091244 0.99362579 1 0 0.096495 0 0.922005 0 0 0.106856 0 0.983099 0 0 0.109928 0 0.980517 0 0 0.13024 0.104595 0 0.985084 0 +H H23 1 0.12016079 0.31908461 0.00637297 1 0 0.096524 0 0.921961 0 0 0.106846 0 0.983098 0 0 0.109916 0 0.980519 0 0 0.130242 0.104585 0 0.985086 0 +C C24 1 0.26128807 0.20424467 0.49060583 1 0 0.08284 0 3.719066 0 0 0.060089 0 3.978358 0 0 0.061248 0 3.995888 0 0 0.052618 0.059236 0 3.966665 0 +C C25 1 0.73870406 0.79575662 0.50939549 1 0 0.082839 0 3.718802 0 0 0.060084 0 3.978106 0 0 0.061243 0 3.995635 0 0 0.052637 0.059231 0 3.966413 0 +C C26 1 0.19436372 0.17503579 0.41431593 1 0 0.061541 0 3.68405 0 0 0.031264 0 3.945887 0 0 0.033051 0 3.963605 0 0 0.046216 0.030062 0 3.933929 0 +C C27 1 0.80563478 0.82496410 0.58568292 1 0 0.061505 0 3.684067 0 0 0.031254 0 3.945928 0 0 0.033039 0 3.963651 0 0 0.046174 0.030051 0 3.933974 0 +C C28 1 0.85788071 0.26520730 0.45910559 1 0 0.06093 0 3.637989 0 0 0.026066 0 3.893316 0 0 0.028082 0 3.908805 0 0 0.06142 0.024662 0 3.883131 0 +C C29 1 0.14211512 0.73479116 0.54089331 1 0 0.060939 0 3.637898 0 0 0.026021 0 3.893222 0 0 0.028037 0 3.908708 0 0 0.061386 0.024616 0 3.883042 0 +C C30 1 0.92517218 0.28846652 0.53683323 1 0 0.125787 0 3.791121 0 0 0.131954 0 4.033431 0 0 0.13458 0 4.053647 0 0 0.128752 0.129886 0 4.019993 0 +C C31 1 0.07482132 0.71152909 0.46316694 1 0 0.125692 0 3.791296 0 0 0.131914 0 4.033539 0 0 0.134541 0 4.053752 0 0 0.128811 0.129846 0 4.020103 0 +C C32 1 0.77877330 0.34314905 0.60369188 1 0 0.203668 0 3.867233 0 0 0.182657 0 4.142255 0 0 0.188206 0 4.162392 0 0 0.195867 0.179163 0 4.128449 0 +C C33 1 0.22122171 0.65684656 0.39630826 1 0 0.20386 0 3.867288 0 0 0.182828 0 4.142309 0 0 0.188375 0 4.162447 0 0 0.195896 0.179332 0 4.128502 0 +C C34 1 0.79689516 0.94424151 0.79481298 1 0 0.093757 0 3.706358 0 0 0.069759 0 3.966946 0 0 0.071453 0 3.983941 0 0 0.066484 0.068484 0 3.955752 0 +C C35 1 0.20310451 0.05575980 0.20518824 1 0 0.093812 0 3.706276 0 0 0.069819 0 3.966857 0 0 0.071515 0 3.983859 0 0 0.066478 0.068545 0 3.95566 0 +C C36 1 0.87571619 0.74844038 0.79860809 1 0 0.070757 0 3.679529 0 0 0.039384 0 3.940792 0 0 0.0416 0 3.957777 0 0 0.061722 0.037731 0 3.929775 0 +C C37 1 0.12428092 0.25156519 0.20138831 1 0 0.07065 0 3.679684 0 0 0.039338 0 3.940961 0 0 0.041526 0 3.957924 0 0 0.061776 0.037695 0 3.929918 0 +C C38 1 0.85601861 0.75663911 0.93599403 1 0 0.072568 0 3.635383 0 0 0.0297 0 3.902212 0 0 0.033059 0 3.916617 0 0 0.066242 0.027425 0 3.892712 0 +C C39 1 0.14398743 0.24336078 0.06400292 1 0 0.072611 0 3.635141 0 0 0.029761 0 3.901948 0 0 0.033122 0 3.916344 0 0 0.066273 0.027483 0 3.892453 0 +C C40 1 0.77677115 0.95385181 0.93213953 1 0 0.135435 0 3.771218 0 0 0.135933 0 4.02596 0 0 0.139093 0 4.043957 0 0 0.132425 0.133445 0 4.014153 0 +C C41 1 0.22323594 0.04614383 0.06786046 1 0 0.135357 0 3.771299 0 0 0.135922 0 4.025985 0 0 0.139083 0 4.043977 0 0 0.132403 0.133431 0 4.014179 0 +C C42 1 0.72337325 0.06718620 0.00404155 1 0 0.212058 0 3.851685 0 0 0.1868 0 4.129523 0 0 0.193689 0 4.148437 0 0 0.204099 0.182355 0 4.116719 0 +C C43 1 0.27663130 0.93281370 0.99596083 1 0 0.212165 0 3.851433 0 0 0.186878 0 4.129278 0 0 0.193766 0 4.148191 0 0 0.204155 0.182437 0 4.11647 0 +N N44 1 0.12851529 0.25793089 0.55213197 1 0 -0.324184 0 3.086065 0 0 -0.287346 0 3.347272 0 0 -0.295231 0 3.361982 0 0 -0.340746 -0.281703 0 3.337329 0 +N N45 1 0.87148273 0.74206473 0.44786633 1 0 -0.324116 0 3.085967 0 0 -0.2873 0 3.347173 0 0 -0.295181 0 3.361879 0 0 -0.34077 -0.28165 0 3.337217 0 +N N46 1 0.99143738 0.20547546 0.39852911 1 0 -0.273477 0 3.119563 0 0 -0.222002 0 3.381121 0 0 -0.231036 0 3.396588 0 0 -0.288663 -0.215586 0 3.370568 0 +N N47 1 0.00855591 0.79452725 0.60147098 1 0 -0.27349 0 3.119531 0 0 -0.22202 0 3.381101 0 0 -0.231053 0 3.396565 0 0 -0.288693 -0.215607 0 3.370554 0 +N N48 1 0.83314519 0.37127336 0.67929696 1 0 -0.363497 0 3.045191 0 0 -0.332663 0 3.334429 0 0 -0.342314 0 3.346291 0 0 -0.297749 -0.326028 0 3.32627 0 +N N49 1 0.16685065 0.62872509 0.32070314 1 0 -0.363488 0 3.045231 0 0 -0.332641 0 3.334449 0 0 -0.342296 0 3.346325 0 0 -0.297676 -0.326009 0 3.326297 0 +N N50 1 0.65422625 0.41221496 0.72142018 1 0 -0.150225 0 3.071819 0 0 -0.125267 0 3.371946 0 0 -0.127559 0 3.38319 0 0 -0.171722 -0.123342 0 3.364082 0 +N N51 1 0.34577040 0.58778634 0.27858048 1 0 -0.15022 0 3.071795 0 0 -0.125269 0 3.371925 0 0 -0.12756 0 3.383164 0 0 -0.171746 -0.123344 0 3.364055 0 +N N52 1 0.49838995 0.40880692 0.67297987 1 0 -0.180197 0 3.059077 0 0 -0.154128 0 3.358468 0 0 -0.156509 0 3.369529 0 0 -0.192016 -0.152248 0 3.350776 0 +N N53 1 0.50160705 0.59119296 0.32702140 1 0 -0.180169 0 3.059076 0 0 -0.154092 0 3.358461 0 0 -0.156472 0 3.369519 0 0 -0.191985 -0.152211 0 3.350765 0 +N N54 1 0.57246452 0.36574925 0.59849759 1 0 -0.292999 0 2.993433 0 0 -0.271736 0 3.279574 0 0 -0.281643 0 3.294985 0 0 -0.221141 -0.264812 0 3.268941 0 +N N55 1 0.42753016 0.63424779 0.40150314 1 0 -0.29316 0 2.993554 0 0 -0.27191 0 3.279724 0 0 -0.281817 0 3.295132 0 0 -0.221235 -0.264987 0 3.269091 0 +N N56 1 0.74657524 0.04710139 0.86077260 1 0 -0.323236 0 3.083881 0 0 -0.285874 0 3.348916 0 0 -0.293324 0 3.361841 0 0 -0.339563 -0.2806 0 3.340322 0 +N N57 1 0.25342662 0.95289707 0.13922623 1 0 -0.323298 0 3.083899 0 0 -0.285977 0 3.348934 0 0 -0.293426 0 3.361854 0 0 -0.339612 -0.280701 0 3.340337 0 +N N58 1 0.90497436 0.65495838 0.86949148 1 0 -0.274863 0 3.152733 0 0 -0.217153 0 3.408542 0 0 -0.227129 0 3.423292 0 0 -0.285781 -0.210209 0 3.398591 0 +N N59 1 0.09503018 0.34504151 0.13050849 1 0 -0.274808 0 3.152851 0 0 -0.21711 0 3.408643 0 0 -0.227082 0 3.423405 0 0 -0.285787 -0.210165 0 3.398692 0 +N N60 1 0.63966051 0.25538852 0.00266321 1 0 -0.34244 0 3.017838 0 0 -0.314174 0 3.309147 0 0 -0.324305 0 3.322043 0 0 -0.276519 -0.307264 0 3.30036 0 +N N61 1 0.36034623 0.74460853 0.99733737 1 0 -0.342452 0 3.017684 0 0 -0.314184 0 3.309002 0 0 -0.324312 0 3.321895 0 0 -0.276507 -0.307272 0 3.300211 0 +N N62 1 0.61196704 0.30289546 0.08007379 1 0 -0.153474 0 3.076337 0 0 -0.131931 0 3.382172 0 0 -0.134657 0 3.395449 0 0 -0.17674 -0.12977 0 3.373001 0 +N N63 1 0.38803634 0.69710301 0.91992561 1 0 -0.153432 0 3.076249 0 0 -0.131885 0 3.38208 0 0 -0.134614 0 3.395362 0 0 -0.176697 -0.129725 0 3.372914 0 +N N64 1 0.67715575 0.15029448 0.12642106 1 0 -0.097621 0 3.055412 0 0 -0.066093 0 3.329778 0 0 -0.070369 0 3.346286 0 0 -0.086606 -0.062855 0 3.318408 0 +N N65 1 0.32284914 0.84970399 0.87357953 1 0 -0.097569 0 3.055482 0 0 -0.066037 0 3.329835 0 0 -0.07031 0 3.346344 0 0 -0.086599 -0.062803 0 3.318471 0 +N N66 1 0.74822936 0.99991431 0.08012546 1 0 -0.296867 0 3.05615 0 0 -0.254202 0 3.318757 0 0 -0.267192 0 3.335575 0 0 -0.202775 -0.245349 0 3.307368 0 +N N67 1 0.25177552 0.00008417 0.91987513 1 0 -0.297029 0 3.056167 0 0 -0.254365 0 3.318783 0 0 -0.267355 0 3.335599 0 0 -0.202867 -0.245514 0 3.307398 0 +O O68 1 0.29213676 0.93932797 0.70705669 1 0 -0.869019 0 1.799883 0 0 -0.817763 0 1.977139 0 0 -0.834185 0 1.944766 0 0 -0.66932 -0.805894 0 1.999716 0 +O O69 1 0.70786963 0.06067051 0.29294388 1 0 -0.868987 0 1.799887 0 0 -0.81774 0 1.977144 0 0 -0.834163 0 1.944777 0 0 -0.669279 -0.805889 0 1.999759 0 +O O70 1 0.21858357 0.33491187 0.83878118 1 0 -0.91281 0 1.842499 0 0 -0.851513 0 2.045798 0 0 -0.868403 0 2.008807 0 0 -0.713073 -0.839509 0 2.071576 0 +O O71 1 0.78141796 0.66508802 0.16121943 1 0 -0.912826 0 1.842476 0 0 -0.851534 0 2.045763 0 0 -0.868422 0 2.008771 0 0 -0.713076 -0.839531 0 2.071543 0 diff --git a/qmof_database/relaxed_structures/qmof-eec0cfe.cif b/qmof_database/relaxed_structures/qmof-eec0cfe.cif new file mode 100644 index 0000000000000000000000000000000000000000..42016092294227cacd9df011a86720ba0da7587a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-eec0cfe.cif @@ -0,0 +1,95 @@ +# generated using pymatgen +data_AgH10C7(NO)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.53267673 +_cell_length_b 7.75755023 +_cell_length_c 8.20012052 +_cell_angle_alpha 95.70058146 +_cell_angle_beta 108.35763947 +_cell_angle_gamma 99.82475124 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AgH10C7(NO)3 +_chemical_formula_sum 'Ag2 H20 C14 N6 O6' +_cell_volume 442.07606019 +_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 0.35359657 0.10769939 0.41810222 1 0 0.481657 0 1.480874 0 0 0.345767 0 1.924734 0 0 0.374448 0 1.878879 0 0 0.448595 0.326276 0 1.956254 0 +Ag Ag1 1 0.64640861 0.89229527 0.58190828 1 0 0.481723 0 1.480816 0 0 0.345868 0 1.924583 0 0 0.374547 0 1.87873 0 0 0.448628 0.326376 0 1.956102 0 +H H2 1 0.10755901 0.30289888 0.55733786 1 0 0.085368 0 0.974256 0 0 0.090238 0 1.045197 0 0 0.093607 0 1.041515 0 0 0.111891 0.087621 0 1.048083 0 +H H3 1 0.89243089 0.69709582 0.44266075 1 0 0.085405 0 0.974324 0 0 0.090248 0 1.045294 0 0 0.093618 0 1.041611 0 0 0.11185 0.08761 0 1.048199 0 +H H4 1 0.13516562 0.58333005 0.75412651 1 0 0.096468 0 0.990678 0 0 0.104412 0 1.056083 0 0 0.107194 0 1.055663 0 0 0.102781 0.102353 0 1.056664 0 +H H5 1 0.86485057 0.41668063 0.24586442 1 0 0.096402 0 0.990541 0 0 0.104412 0 1.055899 0 0 0.107195 0 1.055475 0 0 0.102817 0.102352 0 1.056481 0 +H H6 1 0.46339646 0.76476124 0.92856929 1 0 0.106607 0 0.953691 0 0 0.118656 0 1.009927 0 0 0.121086 0 1.00848 0 0 0.110043 0.1168 0 1.011134 0 +H H7 1 0.53660297 0.23524409 0.07142709 1 0 0.106517 0 0.953642 0 0 0.118578 0 1.009853 0 0 0.121007 0 1.008407 0 0 0.110023 0.116714 0 1.01107 0 +H H8 1 0.74794183 0.66170773 0.89655836 1 0 0.116432 0 0.945915 0 0 0.127928 0 1.005826 0 0 0.130864 0 1.004827 0 0 0.109395 0.125749 0 1.006845 0 +H H9 1 0.25206919 0.33829359 0.10344598 1 0 0.116408 0 0.946123 0 0 0.127907 0 1.006014 0 0 0.130839 0 1.005023 0 0 0.10943 0.125732 0 1.007035 0 +H H10 1 0.86095698 0.47845674 0.70219697 1 0 0.094541 0 0.95142 0 0 0.113607 0 1.01032 0 0 0.114588 0 1.010284 0 0 0.100541 0.112894 0 1.010383 0 +H H11 1 0.13904528 0.52153129 0.29781080 1 0 0.094485 0 0.951487 0 0 0.113545 0 1.010377 0 0 0.114528 0 1.010343 0 0 0.100508 0.112831 0 1.010441 0 +H H12 1 0.70908593 0.28546587 0.55985877 1 0 0.085469 0 0.994055 0 0 0.098044 0 1.071336 0 0 0.100119 0 1.06872 0 0 0.089604 0.096433 0 1.073302 0 +H H13 1 0.29091217 0.71452218 0.44014532 1 0 0.08551 0 0.993891 0 0 0.098024 0 1.071261 0 0 0.100098 0 1.068651 0 0 0.089579 0.096412 0 1.073226 0 +H H14 1 0.95957151 0.22013060 0.81783972 1 0 0.067421 0 0.918823 0 0 0.087024 0 0.978287 0 0 0.086769 0 0.97934 0 0 0.105702 0.087096 0 0.97766 0 +H H15 1 0.04042821 0.77985874 0.18217107 1 0 0.067362 0 0.918915 0 0 0.087019 0 0.978346 0 0 0.086762 0 0.979399 0 0 0.105692 0.087093 0 0.977716 0 +H H16 1 0.86348860 0.32959919 0.95947768 1 0 0.041955 0 0.939743 0 0 0.062306 0 1.00341 0 0 0.061646 0 1.004822 0 0 0.094044 0.062739 0 1.002461 0 +H H17 1 0.13650876 0.67039811 0.04053317 1 0 0.041939 0 0.939692 0 0 0.062315 0 1.003355 0 0 0.061653 0 1.004771 0 0 0.094049 0.062746 0 1.002406 0 +H H18 1 0.73997201 0.02467994 0.91796055 1 0 0.292937 0 0.92206 0 0 0.279051 0 0.983911 0 0 0.285972 0 0.978893 0 0 0.28639 0.274012 0 0.987654 0 +H H19 1 0.26002217 0.97530942 0.08204494 1 0 0.292961 0 0.922076 0 0 0.279113 0 0.983888 0 0 0.286039 0 0.978858 0 0 0.286411 0.274073 0 0.987631 0 +H H20 1 0.55896405 0.10429400 0.80819787 1 0 0.276836 0 0.940821 0 0 0.262257 0 1.008759 0 0 0.268472 0 1.004687 0 0 0.279679 0.257751 0 1.011791 0 +H H21 1 0.44103738 0.89569668 0.19181356 1 0 0.276844 0 0.940823 0 0 0.262284 0 1.008759 0 0 0.268494 0 1.004695 0 0 0.279685 0.257778 0 1.011791 0 +C C22 1 0.24661243 0.38709446 0.63511988 1 0 0.129349 0 3.674206 0 0 0.098113 0 3.920555 0 0 0.105328 0 3.939411 0 0 0.039774 0.093455 0 3.907894 0 +C C23 1 0.75339296 0.61290562 0.36486436 1 0 0.129264 0 3.674489 0 0 0.097979 0 3.920918 0 0 0.105192 0 3.939768 0 0 0.039886 0.093335 0 3.908272 0 +C C24 1 0.26300000 0.54093974 0.74599797 1 0 -0.127838 0 3.739089 0 0 -0.140641 0 3.990917 0 0 -0.14939 0 4.014829 0 0 -0.092487 -0.135066 0 3.974982 0 +C C25 1 0.73700077 0.45908287 0.25398948 1 0 -0.127877 0 3.739388 0 0 -0.140693 0 3.991169 0 0 -0.149446 0 4.015088 0 0 -0.092611 -0.135116 0 3.975227 0 +C C26 1 0.44460376 0.64263754 0.84155261 1 0 0.004375 0 3.724739 0 0 -0.016585 0 3.977632 0 0 -0.011986 0 3.995437 0 0 -0.071206 -0.019405 0 3.965688 0 +C C27 1 0.55541209 0.35737716 0.15842885 1 0 0.004711 0 3.723994 0 0 -0.016234 0 3.97687 0 0 -0.011632 0 3.994674 0 0 -0.071114 -0.019051 0 3.964933 0 +C C28 1 0.60375772 0.58571194 0.82356273 1 0 -0.178433 0 3.723698 0 0 -0.194179 0 3.976063 0 0 -0.202138 0 3.995771 0 0 -0.089226 -0.189161 0 3.96311 0 +C C29 1 0.39623467 0.41429873 0.17642351 1 0 -0.178551 0 3.723431 0 0 -0.194393 0 3.975806 0 0 -0.202368 0 3.995492 0 0 -0.089427 -0.189383 0 3.962861 0 +C C30 1 0.57864496 0.42988349 0.70944190 1 0 0.26034 0 3.709624 0 0 0.262786 0 3.943499 0 0 0.27149 0 3.965656 0 0 0.116079 0.256954 0 3.928471 0 +C C31 1 0.42136901 0.57011788 0.29055358 1 0 0.260262 0 3.709795 0 0 0.26289 0 3.943384 0 0 0.271647 0 3.965466 0 0 0.116239 0.257061 0 3.928349 0 +C C32 1 0.74759859 0.36360418 0.69029043 1 0 -0.231307 0 3.714249 0 0 -0.277306 0 3.955907 0 0 -0.280545 0 3.968635 0 0 -0.166722 -0.274823 0 3.947051 0 +C C33 1 0.25240020 0.63638654 0.30970925 1 0 -0.231373 0 3.714136 0 0 -0.277282 0 3.955582 0 0 -0.280543 0 3.968306 0 0 -0.166762 -0.274797 0 3.946723 0 +C C34 1 0.82681688 0.25208774 0.82874099 1 0 0.102074 0 3.62069 0 0 0.045325 0 3.878547 0 0 0.050038 0 3.892758 0 0 -0.074446 0.042237 0 3.868584 0 +C C35 1 0.17318238 0.74790559 0.17126883 1 0 0.102221 0 3.620542 0 0 0.045344 0 3.878558 0 0 0.050061 0 3.892768 0 0 -0.074431 0.042256 0 3.868597 0 +N N36 1 0.40134181 0.33355344 0.61565187 1 0 -0.333597 0 3.292832 0 0 -0.24526 0 3.555245 0 0 -0.26636 0 3.573088 0 0 -0.345042 -0.231045 0 3.542964 0 +N N37 1 0.59866586 0.66645060 0.38433587 1 0 -0.333481 0 3.292929 0 0 -0.245175 0 3.555221 0 0 -0.266302 0 3.573073 0 0 -0.34507 -0.230956 0 3.542929 0 +N N38 1 0.69082201 0.08331876 0.80974890 1 0 -0.603137 0 3.188641 0 0 -0.529775 0 3.44206 0 0 -0.552568 0 3.442588 0 0 -0.647653 -0.513839 0 3.441415 0 +N N39 1 0.30917667 0.91667193 0.19025805 1 0 -0.603103 0 3.188565 0 0 -0.529824 0 3.442024 0 0 -0.552616 0 3.442549 0 0 -0.647607 -0.513889 0 3.44138 0 +N N40 1 0.15352503 0.93618397 0.73821480 1 0 0.696746 0 4.140696 0 0 0.739862 0 4.421337 0 0 0.768518 0 4.426369 0 0 0.094357 0.720598 0 4.417363 0 +N N41 1 0.84646247 0.06381867 0.26178629 1 0 0.695352 0 4.14145 0 0 0.739709 0 4.4212 0 0 0.768367 0 4.426232 0 0 0.094448 0.720446 0 4.417228 0 +O O42 1 0.15921628 0.89824075 0.58668964 1 0 -0.477556 0 1.824924 0 0 -0.464395 0 2.062256 0 0 -0.480422 0 2.053365 0 0 -0.190997 -0.453141 0 2.068091 0 +O O43 1 0.84075626 0.10176985 0.41330895 1 0 -0.477055 0 1.825057 0 0 -0.464412 0 2.062252 0 0 -0.480436 0 2.053348 0 0 -0.191114 -0.453159 0 2.068092 0 +O O44 1 0.01517911 0.85760918 0.77937959 1 0 -0.492466 0 1.74698 0 0 -0.48239 0 1.973853 0 0 -0.496739 0 1.964467 0 0 -0.209316 -0.472319 0 1.980172 0 +O O45 1 0.98481622 0.14239741 0.22063032 1 0 -0.491883 0 1.747079 0 0 -0.482332 0 1.973857 0 0 -0.496681 0 1.96447 0 0 -0.209276 -0.472262 0 1.98018 0 +O O46 1 0.28744606 0.05230426 0.85175134 1 0 -0.494418 0 1.762914 0 0 -0.484908 0 1.975141 0 0 -0.500051 0 1.96911 0 0 -0.201796 -0.474223 0 1.979097 0 +O O47 1 0.71254727 0.94769309 0.14824733 1 0 -0.493868 0 1.76307 0 0 -0.484827 0 1.975151 0 0 -0.499962 0 1.969113 0 0 -0.201815 -0.474145 0 1.979109 0 diff --git a/qmof_database/relaxed_structures/qmof-f088d9c.cif b/qmof_database/relaxed_structures/qmof-f088d9c.cif new file mode 100644 index 0000000000000000000000000000000000000000..5483079e04caa0fbab540cc2755964276dd37946 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f088d9c.cif @@ -0,0 +1,89 @@ +# generated using pymatgen +data_ZnH7C6N7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.05523080 +_cell_length_b 7.70719489 +_cell_length_c 10.09289645 +_cell_angle_alpha 92.64203101 +_cell_angle_beta 101.55811452 +_cell_angle_gamma 94.36086595 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH7C6N7 +_chemical_formula_sum 'Zn2 H14 C12 N14' +_cell_volume 459.22865135 +_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 0.23433539 0.05442255 0.44929208 1 0 0.949924 0 2.020493 0 0 0.781568 0 2.492937 0 0 0.817843 0 2.453019 0 0 0.722064 0.756514 0 2.519976 0 +Zn Zn1 1 0.76566321 0.94556958 0.55070748 1 0 0.950018 0 2.020516 0 0 0.78164 0 2.492978 0 0 0.817915 0 2.453067 0 0 0.722093 0.756577 0 2.520015 0 +H H2 1 0.35911379 0.42696442 0.05406887 1 0 0.112444 0 0.95224 0 0 0.122524 0 1.013327 0 0 0.125304 0 1.012789 0 0 0.108552 0.120438 0 1.014168 0 +H H3 1 0.64088820 0.57304205 0.94593755 1 0 0.112452 0 0.952169 0 0 0.122498 0 1.013292 0 0 0.125277 0 1.012757 0 0 0.108538 0.120431 0 1.014112 0 +H H4 1 0.98089215 0.32844623 0.90879721 1 0 0.093463 0 0.946182 0 0 0.100026 0 1.012608 0 0 0.102068 0 1.01177 0 0 0.106042 0.098699 0 1.012795 0 +H H5 1 0.01912141 0.67154458 0.09119713 1 0 0.093512 0 0.94614 0 0 0.100095 0 1.012556 0 0 0.102142 0 1.0117 0 0 0.106059 0.098774 0 1.012751 0 +H H6 1 0.71426761 0.12477419 0.00319230 1 0 0.106054 0 0.962905 0 0 0.113348 0 1.025975 0 0 0.116288 0 1.025741 0 0 0.104282 0.111299 0 1.026317 0 +H H7 1 0.28574731 0.87521401 0.99679913 1 0 0.106073 0 0.962851 0 0 0.113342 0 1.025948 0 0 0.116286 0 1.025707 0 0 0.104275 0.111296 0 1.026293 0 +H H8 1 0.84943407 0.01772409 0.23323654 1 0 0.067237 0 0.973119 0 0 0.072261 0 1.045633 0 0 0.074022 0 1.044439 0 0 0.111296 0.071041 0 1.046307 0 +H H9 1 0.15056493 0.98227195 0.76675726 1 0 0.067234 0 0.973071 0 0 0.07225 0 1.045598 0 0 0.074013 0 1.0444 0 0 0.111276 0.071025 0 1.046271 0 +H H10 1 0.63506766 0.41506616 0.26046144 1 0 0.126841 0 0.959447 0 0 0.142713 0 1.025282 0 0 0.143911 0 1.025914 0 0 0.093324 0.141883 0 1.02474 0 +H H11 1 0.36492301 0.58494423 0.73954677 1 0 0.126746 0 0.959468 0 0 0.142639 0 1.025302 0 0 0.143836 0 1.025935 0 0 0.093298 0.141805 0 1.024761 0 +H H12 1 0.60789970 0.23523024 0.36280695 1 0 0.113712 0 0.981901 0 0 0.130465 0 1.05398 0 0 0.132024 0 1.05387 0 0 0.089617 0.129405 0 1.0539 0 +H H13 1 0.39209249 0.76477884 0.63720039 1 0 0.113593 0 0.981968 0 0 0.130356 0 1.054076 0 0 0.131915 0 1.053966 0 0 0.089548 0.129302 0 1.053991 0 +H H14 1 0.48484011 0.43050922 0.39402562 1 0 0.126994 0 0.941726 0 0 0.145149 0 1.008911 0 0 0.146356 0 1.008653 0 0 0.096384 0.144182 0 1.009257 0 +H H15 1 0.51514856 0.56949857 0.60598027 1 0 0.12673 0 0.941931 0 0 0.144975 0 1.009057 0 0 0.146183 0 1.008797 0 0 0.096293 0.144006 0 1.009406 0 +C C16 1 0.30335151 0.27729782 0.22040777 1 0 0.325458 0 3.700778 0 0 0.330318 0 3.940894 0 0 0.339883 0 3.960968 0 0 0.127082 0.32407 0 3.927153 0 +C C17 1 0.69664388 0.72270996 0.77959693 1 0 0.325384 0 3.700724 0 0 0.330262 0 3.940835 0 0 0.339832 0 3.960911 0 0 0.12714 0.324016 0 3.92709 0 +C C18 1 0.24121741 0.33618067 0.09019817 1 0 -0.169638 0 3.690658 0 0 -0.188573 0 3.93763 0 0 -0.198023 0 3.960141 0 0 -0.08028 -0.182494 0 3.922515 0 +C C19 1 0.75878411 0.66382188 0.90980508 1 0 -0.16961 0 3.690463 0 0 -0.188503 0 3.937452 0 0 -0.197952 0 3.959961 0 0 -0.080287 -0.18244 0 3.922328 0 +C C20 1 0.02989323 0.28200160 0.01012102 1 0 0.013587 0 3.724142 0 0 -0.005917 0 3.977376 0 0 -0.001262 0 3.996641 0 0 -0.061761 -0.008526 0 3.96387 0 +C C21 1 0.97011774 0.71799573 0.98987721 1 0 0.013522 0 3.724056 0 0 -0.006044 0 3.977321 0 0 -0.001388 0 3.996596 0 0 -0.061808 -0.008662 0 3.963839 0 +C C22 1 0.88208901 0.16876040 0.06180725 1 0 -0.126002 0 3.744568 0 0 -0.13824 0 3.992538 0 0 -0.147001 0 4.015938 0 0 -0.087998 -0.13281 0 3.977016 0 +C C23 1 0.11791796 0.83123172 0.93818735 1 0 -0.12605 0 3.744497 0 0 -0.138238 0 3.992452 0 0 -0.147002 0 4.015852 0 0 -0.087963 -0.132813 0 3.976937 0 +C C24 1 0.95511831 0.11079998 0.18994241 1 0 0.139041 0 3.707336 0 0 0.10827 0 3.956357 0 0 0.116067 0 3.974962 0 0 0.043501 0.10331 0 3.94338 0 +C C25 1 0.04488085 0.88919737 0.81005245 1 0 0.139072 0 3.707244 0 0 0.108303 0 3.956252 0 0 0.116107 0 3.974857 0 0 0.043533 0.103347 0 3.943265 0 +C C26 1 0.52089425 0.34227993 0.31354446 1 0 -0.388456 0 3.707047 0 0 -0.472064 0 3.94647 0 0 -0.475381 0 3.954447 0 0 -0.247042 -0.46956 0 3.940785 0 +C C27 1 0.47909471 0.65773047 0.68646057 1 0 -0.387933 0 3.707073 0 0 -0.471638 0 3.946419 0 0 -0.474953 0 3.954394 0 0 -0.246861 -0.469144 0 3.940737 0 +N N28 1 0.49904184 0.11324513 0.60557983 1 0 -0.621239 0 2.864518 0 0 -0.57432 0 3.196372 0 0 -0.598883 0 3.199619 0 0 -0.328656 -0.557711 0 3.194102 0 +N N29 1 0.50095616 0.88675612 0.39442295 1 0 -0.62131 0 2.864549 0 0 -0.574395 0 3.196434 0 0 -0.598959 0 3.199682 0 0 -0.328682 -0.557784 0 3.194179 0 +N N30 1 0.48408269 0.18213465 0.71320083 1 0 0.412568 0 4.194721 0 0 0.445356 0 4.471539 0 0 0.460575 0 4.500285 0 0 0.093703 0.435102 0 4.452465 0 +N N31 1 0.51591728 0.81786921 0.28680129 1 0 0.412609 0 4.194636 0 0 0.445421 0 4.471434 0 0 0.46064 0 4.50018 0 0 0.093777 0.435167 0 4.452365 0 +N N32 1 0.47121291 0.24733030 0.81724723 1 0 -0.349686 0 2.389588 0 0 -0.347011 0 2.611476 0 0 -0.352422 0 2.622103 0 0 -0.161905 -0.343469 0 2.604632 0 +N N33 1 0.52879087 0.75267748 0.18275251 1 0 -0.349672 0 2.389545 0 0 -0.347007 0 2.611427 0 0 -0.352411 0 2.62204 0 0 -0.161924 -0.343455 0 2.604585 0 +N N34 1 0.01487546 0.83887577 0.44967792 1 0 -0.64166 0 2.889602 0 0 -0.591495 0 3.228487 0 0 -0.617011 0 3.231107 0 0 -0.338874 -0.574105 0 3.226277 0 +N N35 1 0.98512437 0.16111245 0.55032165 1 0 -0.641896 0 2.889402 0 0 -0.591737 0 3.228361 0 0 -0.617257 0 3.230974 0 0 -0.338977 -0.574348 0 3.226156 0 +N N36 1 0.03736590 0.69531429 0.40256075 1 0 0.417463 0 4.196438 0 0 0.448421 0 4.479011 0 0 0.463418 0 4.507647 0 0 0.096988 0.438411 0 4.459514 0 +N N37 1 0.96262994 0.30468306 0.59743966 1 0 0.417624 0 4.19645 0 0 0.448581 0 4.479049 0 0 0.463578 0 4.507678 0 0 0.097004 0.438569 0 4.459557 0 +N N38 1 0.05999476 0.55839375 0.35729428 1 0 -0.32489 0 2.390252 0 0 -0.324813 0 2.61101 0 0 -0.329305 0 2.623093 0 0 -0.155121 -0.321693 0 2.602929 0 +N N39 1 0.93999968 0.44159187 0.64270059 1 0 -0.32483 0 2.390574 0 0 -0.32477 0 2.611359 0 0 -0.329253 0 2.623437 0 0 -0.155036 -0.321661 0 2.603282 0 +N N40 1 0.16056842 0.16235930 0.26716180 1 0 -0.383212 0 3.28233 0 0 -0.297974 0 3.544531 0 0 -0.318466 0 3.560098 0 0 -0.331211 -0.283964 0 3.533577 0 +N N41 1 0.83942971 0.83764327 0.73283907 1 0 -0.383269 0 3.282418 0 0 -0.298042 0 3.54463 0 0 -0.318553 0 3.560222 0 0 -0.331281 -0.284032 0 3.533664 0 diff --git a/qmof_database/relaxed_structures/qmof-f16186c.cif b/qmof_database/relaxed_structures/qmof-f16186c.cif new file mode 100644 index 0000000000000000000000000000000000000000..0984781d274c7f0e98596819e94c88ffe7c562d9 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f16186c.cif @@ -0,0 +1,132 @@ +# generated using pymatgen +data_AgH9C8N2O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.18681442 +_cell_length_b 13.89635153 +_cell_length_c 14.86334169 +_cell_angle_alpha 106.98298178 +_cell_angle_beta 100.06216321 +_cell_angle_gamma 89.97815503 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AgH9C8N2O5 +_chemical_formula_sum 'Ag4 H36 C32 N8 O20' +_cell_volume 1007.37844653 +_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 +Ag Ag0 1 0.26178681 0.46839298 0.43706447 1 0 0.40018 0.426582 0 1.91955 0 +Ag Ag1 1 0.82474347 0.03163990 0.56281950 1 0 0.400201 0.426526 0 1.921988 0 +Ag Ag2 1 0.73818738 0.53162135 0.56293638 1 0 0.400215 0.426624 0 1.919731 0 +Ag Ag3 1 0.17534225 0.96835863 0.43717120 1 0 0.400152 0.426533 0 1.921991 0 +H H4 1 0.85897512 0.18720328 0.45585254 1 0 0.107957 0.134921 0 1.019602 0 +H H5 1 0.40200438 0.31290474 0.54383588 1 0 0.108274 0.135349 0 1.02023 0 +H H6 1 0.14106347 0.81282385 0.54415922 1 0 0.107937 0.134836 0 1.019701 0 +H H7 1 0.59800070 0.68710657 0.45616675 1 0 0.108264 0.135378 0 1.020242 0 +H H8 1 0.98408599 0.21688076 0.36391834 1 0 0.107041 0.135972 0 0.981943 0 +H H9 1 0.61964043 0.28333141 0.63575101 1 0 0.107081 0.136498 0 0.982126 0 +H H10 1 0.01591724 0.78314488 0.63608475 1 0 0.10701 0.135894 0 0.982097 0 +H H11 1 0.38036975 0.71670250 0.36426084 1 0 0.107083 0.136504 0 0.982072 0 +H H12 1 0.41779274 0.13509494 0.34689150 1 0 0.115891 0.106034 0 1.010674 0 +H H13 1 0.07031307 0.36511930 0.65281036 1 0 0.116377 0.106384 0 1.011127 0 +H H14 1 0.58223117 0.86491183 0.65311980 1 0 0.115899 0.106007 0 1.01064 0 +H H15 1 0.92963830 0.63487168 0.34717995 1 0 0.116333 0.106337 0 1.011194 0 +H H16 1 0.67813860 0.05613739 0.31775968 1 0 0.117972 0.103032 0 0.985581 0 +H H17 1 0.35975615 0.44404378 0.68203144 1 0 0.117763 0.102458 0 0.985938 0 +H H18 1 0.32190557 0.94387464 0.68225837 1 0 0.117984 0.102981 0 0.98567 0 +H H19 1 0.64016455 0.55596677 0.31797175 1 0 0.117837 0.102551 0 0.98594 0 +H H20 1 0.23523871 0.22705878 0.24778499 1 0 0.131146 0.112987 0 1.035266 0 +H H21 1 0.98688582 0.27302821 0.75177928 1 0 0.130845 0.11273 0 1.035183 0 +H H22 1 0.76479799 0.77294048 0.75221496 1 0 0.131117 0.112941 0 1.035283 0 +H H23 1 0.01307424 0.72696954 0.24822016 1 0 0.130855 0.112802 0 1.035058 0 +H H24 1 0.13376535 0.23673378 0.08030852 1 0 0.115255 0.125175 0 1.016926 0 +H H25 1 0.05291655 0.26302319 0.91911916 1 0 0.11481 0.125489 0 1.01625 0 +H H26 1 0.86627082 0.76324814 0.91969066 1 0 0.115197 0.125114 0 1.016922 0 +H H27 1 0.94706811 0.73696779 0.08087256 1 0 0.114862 0.125615 0 1.016146 0 +H H28 1 0.42934764 0.15008544 0.96426518 1 0 0.112992 0.111461 0 1.005051 0 +H H29 1 0.46462358 0.34954072 0.03531922 1 0 0.112996 0.111784 0 1.003834 0 +H H30 1 0.57069268 0.84989799 0.03573266 1 0 0.113008 0.111483 0 1.004807 0 +H H31 1 0.53534545 0.65045101 0.96467644 1 0 0.112958 0.11169 0 1.003842 0 +H H32 1 0.80601603 0.06041381 0.02286155 1 0 0.114856 0.129817 0 1.00561 0 +H H33 1 0.78246568 0.43940906 0.97685352 1 0 0.11436 0.128237 0 1.006038 0 +H H34 1 0.19400896 0.93957335 0.97714981 1 0 0.114809 0.129747 0 1.00549 0 +H H35 1 0.21747470 0.56058720 0.02313620 1 0 0.114324 0.128184 0 1.006108 0 +H H36 1 0.87288217 0.05181551 0.19269839 1 0 0.123591 0.10298 0 1.077562 0 +H H37 1 0.67952392 0.44821670 0.80713991 1 0 0.123411 0.102417 0 1.077915 0 +H H38 1 0.12715206 0.94818145 0.80731423 1 0 0.123612 0.103066 0 1.077535 0 +H H39 1 0.32041975 0.55178935 0.19285541 1 0 0.123366 0.102487 0 1.077913 0 +C C40 1 0.69994252 0.31575815 0.42462194 1 0 0.207758 0.627934 0 4.13823 0 +C C41 1 0.27490624 0.18433129 0.57516486 1 0 0.208136 0.629888 0 4.13348 0 +C C42 1 0.30004892 0.68425317 0.57537580 1 0 0.207969 0.628408 0 4.137722 0 +C C43 1 0.72513900 0.81567323 0.42483909 1 0 0.208394 0.630205 0 4.132988 0 +C C44 1 0.80277043 0.21141120 0.39123971 1 0 -0.161154 -0.30943 0 3.868634 0 +C C45 1 0.41087416 0.28871598 0.60847507 1 0 -0.161616 -0.311772 0 3.869983 0 +C C46 1 0.19724700 0.78860463 0.60876763 1 0 -0.161204 -0.30956 0 3.868996 0 +C C47 1 0.58912939 0.71129835 0.39152828 1 0 -0.161597 -0.311832 0 3.870094 0 +C C48 1 0.60525680 0.13117903 0.32240849 1 0 -0.055067 -0.06648 0 3.849823 0 +C C49 1 0.28224386 0.36899353 0.67731754 1 0 -0.054686 -0.064868 0 3.849269 0 +C C50 1 0.39477509 0.86882923 0.67760843 1 0 -0.054938 -0.066161 0 3.849682 0 +C C51 1 0.71770744 0.63101101 0.32267717 1 0 -0.054793 -0.06498 0 3.849634 0 +C C52 1 0.35079636 0.19004953 0.19440326 1 0 0.072004 0.058269 0 3.806728 0 +C C53 1 0.15577688 0.30998514 0.80520325 1 0 0.072322 0.057566 0 3.805026 0 +C C54 1 0.64923680 0.80993916 0.80560096 1 0 0.071955 0.058195 0 3.806616 0 +C C55 1 0.84418578 0.69001639 0.19478932 1 0 0.072217 0.057487 0 3.804762 0 +C C56 1 0.30057828 0.19531238 0.10127171 1 0 -0.070673 -0.113425 0 3.940222 0 +C C57 1 0.19874158 0.30452339 0.89827226 1 0 -0.069892 -0.112728 0 3.93809 0 +C C58 1 0.69945197 0.80466953 0.89872979 1 0 -0.070601 -0.11323 0 3.939916 0 +C C59 1 0.80122064 0.69547513 0.10172012 1 0 -0.069914 -0.112775 0 3.937723 0 +C C60 1 0.46381907 0.14828619 0.03814286 1 0 -0.0471 -0.005491 0 3.914376 0 +C C61 1 0.42510025 0.35146681 0.96146976 1 0 -0.047004 -0.006259 0 3.912588 0 +C C62 1 0.53620328 0.85169498 0.96185591 1 0 -0.047127 -0.005572 0 3.914069 0 +C C63 1 0.57485387 0.64853019 0.03852574 1 0 -0.046889 -0.006083 0 3.912226 0 +C C64 1 0.67509948 0.09750581 0.07039612 1 0 -0.070556 -0.112278 0 3.971518 0 +C C65 1 0.60400997 0.40233484 0.92930440 1 0 -0.069479 -0.109939 0 3.969167 0 +C C66 1 0.32492359 0.90248135 0.92961310 1 0 -0.070404 -0.111972 0 3.971571 0 +C C67 1 0.39592709 0.59766593 0.07068905 1 0 -0.069499 -0.109869 0 3.969291 0 +C C68 1 0.71601975 0.09283436 0.16337759 1 0 0.06446 0.04256 0 3.813737 0 +C C69 1 0.55192312 0.40715961 0.83636604 1 0 0.06433 0.042181 0 3.81123 0 +C C70 1 0.28400807 0.90715884 0.83663426 1 0 0.06428 0.042069 0 3.813932 0 +C C71 1 0.44801871 0.59284719 0.16362870 1 0 0.064343 0.042085 0 3.811583 0 +N N72 1 0.00156423 0.40922665 0.20851986 1 0 0.093392 0.710025 0 4.433617 0 +N N73 1 0.79285295 0.09069035 0.79124303 1 0 0.093772 0.706351 0 4.438477 0 +N N74 1 0.99840299 0.59076584 0.79147320 1 0 0.093523 0.710154 0 4.433692 0 +N N75 1 0.20717730 0.90929082 0.20875086 1 0 0.093897 0.708439 0 4.438216 0 +N N76 1 0.55408199 0.13865205 0.22336392 1 0 -0.201436 0.118238 0 3.696272 0 +N N77 1 0.33004066 0.36142600 0.77632590 1 0 -0.202419 0.118593 0 3.692862 0 +N N78 1 0.44595203 0.86134340 0.77664827 1 0 -0.201404 0.118357 0 3.696024 0 +N N79 1 0.66991056 0.63857779 0.22366658 1 0 -0.202309 0.118668 0 3.692885 0 +O O80 1 0.14766888 0.48173367 0.27074067 1 0 -0.213659 -0.466645 0 2.080918 0 +O O81 1 0.87746854 0.01834360 0.72906187 1 0 -0.213757 -0.464333 0 2.081243 0 +O O82 1 0.85228172 0.51826561 0.72924985 1 0 -0.213664 -0.46657 0 2.080787 0 +O O83 1 0.12259252 0.98164739 0.27093194 1 0 -0.21383 -0.465132 0 2.081219 0 +O O84 1 0.89363472 0.34379886 0.23508369 1 0 -0.199319 -0.448277 0 1.937604 0 +O O85 1 0.65838634 0.15616637 0.76468922 1 0 -0.19937 -0.446949 0 1.938558 0 +O O86 1 0.10635408 0.65619436 0.76491630 1 0 -0.19942 -0.448388 0 1.93778 0 +O O87 1 0.34164617 0.84381706 0.23530678 1 0 -0.199444 -0.447836 0 1.938542 0 +O O88 1 0.97054294 0.40553022 0.12099823 1 0 -0.213788 -0.474124 0 1.921944 0 +O O89 1 0.84866437 0.09418905 0.87873406 1 0 -0.213769 -0.473968 0 1.92577 0 +O O90 1 0.02940982 0.59445699 0.87899315 1 0 -0.213793 -0.474175 0 1.921998 0 +O O91 1 0.15134098 0.90578233 0.12125761 1 0 -0.213737 -0.474804 0 1.925885 0 +O O92 1 0.45880892 0.32598089 0.39609932 1 0 -0.319434 -0.518549 0 2.386788 0 +O O93 1 0.06215666 0.17412898 0.60357876 1 0 -0.319336 -0.519485 0 2.385651 0 +O O94 1 0.54118414 0.67402817 0.60389857 1 0 -0.31957 -0.518728 0 2.386666 0 +O O95 1 0.93790319 0.82586874 0.39643163 1 0 -0.319562 -0.519761 0 2.385354 0 +O O96 1 0.13629418 0.61651095 0.51676453 1 0 -0.332576 -0.531637 0 2.419194 0 +O O97 1 0.61973825 0.88345952 0.48334386 1 0 -0.333129 -0.531874 0 2.41687 0 +O O98 1 0.86367124 0.38351018 0.48323226 1 0 -0.332565 -0.531432 0 2.419263 0 +O O99 1 0.38030806 0.11655181 0.51665395 1 0 -0.333093 -0.531907 0 2.416968 0 diff --git a/qmof_database/relaxed_structures/qmof-f39aeea.cif b/qmof_database/relaxed_structures/qmof-f39aeea.cif new file mode 100644 index 0000000000000000000000000000000000000000..02d43a0e6eedfbfcad5a8c770db7f5006bc362d5 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f39aeea.cif @@ -0,0 +1,114 @@ +# generated using pymatgen +data_ZnH14C18Br2(N2O)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.74820998 +_cell_length_b 9.54574015 +_cell_length_c 13.60547746 +_cell_angle_alpha 73.23084269 +_cell_angle_beta 73.91343371 +_cell_angle_gamma 66.62506334 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH14C18Br2(N2O)2 +_chemical_formula_sum 'Zn2 H28 C36 Br4 N8 O4' +_cell_volume 981.32813200 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.48922901 0.45128133 0.26853272 1 0 0.523495 0.563552 0 2.661569 0 +Zn Zn1 1 0.51076968 0.54872222 0.73146815 1 0 0.523505 0.563581 0 2.66146 0 +H H2 1 0.80332431 0.43838120 0.10935894 1 0 0.115227 0.092161 0 0.993421 0 +H H3 1 0.19667158 0.56162352 0.89064071 1 0 0.115221 0.092191 0 0.993344 0 +H H4 1 0.11040354 0.38005000 0.10772733 1 0 0.110668 0.126039 0 0.998576 0 +H H5 1 0.88959526 0.61995005 0.89227202 1 0 0.110662 0.12604 0 0.998558 0 +H H6 1 0.20936879 0.29743656 0.27780755 1 0 0.094375 0.106571 0 1.056746 0 +H H7 1 0.79062926 0.70256233 0.72219069 1 0 0.094376 0.106559 0 1.05673 0 +H H8 1 0.69409241 0.34009752 0.43379200 1 0 0.108893 0.098787 0 1.051504 0 +H H9 1 0.30590716 0.65990369 0.56620698 1 0 0.108889 0.098785 0 1.051494 0 +H H10 1 0.12235664 0.28303748 0.46417564 1 0 0.287092 0.260446 0 1.00751 0 +H H11 1 0.87764432 0.71695674 0.53582378 1 0 0.287088 0.260421 0 1.007521 0 +H H12 1 0.04050308 0.38666915 0.61084495 1 0 0.091213 0.0953 0 1.047828 0 +H H13 1 0.95949984 0.61332621 0.38915317 1 0 0.091205 0.095325 0 1.047833 0 +H H14 1 0.13670105 0.34744835 0.77598943 1 0 0.097136 0.09498 0 1.059377 0 +H H15 1 0.86330026 0.65254818 0.22400799 1 0 0.097136 0.095022 0 1.05937 0 +H H16 1 0.09135448 0.89200604 0.87347191 1 0 0.098832 0.095814 0 1.033911 0 +H H17 1 0.90864920 0.10799049 0.12652583 1 0 0.098821 0.095796 0 1.033895 0 +H H18 1 0.98985835 0.93450590 0.71140445 1 0 0.100345 0.098925 0 1.049432 0 +H H19 1 0.01014132 0.06549182 0.28859522 1 0 0.100364 0.098969 0 1.049409 0 +H H20 1 0.28699424 0.86830434 0.94193231 1 0 0.289482 0.258169 0 1.013003 0 +H H21 1 0.71300820 0.13169221 0.05807006 1 0 0.289496 0.258161 0 1.013019 0 +H H22 1 0.32807340 0.12516521 0.08486973 1 0 0.106201 0.122045 0 1.033162 0 +H H23 1 0.67192333 0.87483719 0.91513098 1 0 0.106211 0.122073 0 1.033132 0 +H H24 1 0.44315482 0.00971372 0.25073039 1 0 0.109684 0.120399 0 0.988946 0 +H H25 1 0.55684855 0.99029328 0.74926749 1 0 0.109694 0.120443 0 0.988996 0 +H H26 1 0.49908971 0.72582361 0.32832571 1 0 0.116672 0.094187 0 0.993241 0 +H H27 1 0.50091600 0.27418340 0.67167617 1 0 0.116672 0.094193 0 0.993274 0 +H H28 1 0.33869959 0.66766691 0.08728241 1 0 0.102798 0.091369 0 1.040619 0 +H H29 1 0.66130272 0.33233314 0.91272221 1 0 0.102831 0.091422 0 1.040545 0 +C C30 1 0.85276108 0.40188502 0.18139366 1 0 0.039496 0.068258 0 3.936109 0 +C C31 1 0.14723523 0.59811854 0.81860615 1 0 0.039471 0.068213 0 3.936075 0 +C C32 1 0.02220399 0.36971073 0.18135115 1 0 -0.076972 -0.099355 0 3.977476 0 +C C33 1 0.97779395 0.63029165 0.81864788 1 0 -0.076949 -0.099349 0 3.977315 0 +C C34 1 0.07682121 0.32341719 0.27627818 1 0 -0.070157 -0.125444 0 3.901817 0 +C C35 1 0.92317640 0.67658287 0.72372138 1 0 -0.070198 -0.125432 0 3.901726 0 +C C36 1 0.96049065 0.30982930 0.36977939 1 0 0.109418 0.218534 0 4.012109 0 +C C37 1 0.03950901 0.69016842 0.63022028 1 0 0.109456 0.218546 0 4.012081 0 +C C38 1 0.79083359 0.34624134 0.36404382 1 0 0.043569 -0.000612 0 3.873322 0 +C C39 1 0.20916478 0.65375988 0.63595610 1 0 0.043558 -0.000631 0 3.873379 0 +C C40 1 0.94530014 0.18156141 0.55514148 1 0 0.245061 0.489383 0 4.100425 0 +C C41 1 0.05469875 0.81843515 0.44485856 1 0 0.245047 0.48934 0 4.100437 0 +C C42 1 0.01400187 0.16002357 0.64955708 1 0 -0.008614 -0.015957 0 3.957645 0 +C C43 1 0.98599866 0.83997181 0.35044218 1 0 -0.008585 -0.015902 0 3.95766 0 +C C44 1 0.05496747 0.27729999 0.66759326 1 0 -0.089397 -0.100376 0 3.972625 0 +C C45 1 0.94503545 0.72269537 0.33240485 1 0 -0.089497 -0.100553 0 3.972866 0 +C C46 1 0.10834230 0.25622752 0.75966700 1 0 -0.084983 -0.088515 0 3.961236 0 +C C47 1 0.89166102 0.74376669 0.24033348 1 0 -0.084926 -0.088446 0 3.961474 0 +C C48 1 0.12534463 0.11707251 0.83410794 1 0 -0.016901 -0.034414 0 3.987481 0 +C C49 1 0.87465591 0.88292287 0.16589059 1 0 -0.016877 -0.034468 0 3.987552 0 +C C50 1 0.08497913 0.99954885 0.81566300 1 0 -0.089972 -0.110498 0 3.986642 0 +C C51 1 0.91502496 0.00044652 0.18433711 1 0 -0.089975 -0.110456 0 3.986601 0 +C C52 1 0.02747217 0.02221385 0.72477019 1 0 -0.081442 -0.081339 0 3.948305 0 +C C53 1 0.97253031 0.97778269 0.27522923 1 0 -0.081436 -0.081362 0 3.948352 0 +C C54 1 0.17943345 0.10488794 0.93221411 1 0 0.23897 0.476816 0 4.122789 0 +C C55 1 0.82056784 0.89510860 0.06778478 1 0 0.23895 0.476813 0 4.122868 0 +C C56 1 0.32169749 0.90619191 0.07357669 1 0 0.104697 0.21394 0 4.011509 0 +C C57 1 0.67830205 0.09380931 0.92642450 1 0 0.104663 0.213907 0 4.011413 0 +C C58 1 0.35379812 0.00255204 0.12031108 1 0 -0.069702 -0.12152 0 3.894982 0 +C C59 1 0.64620220 0.99745033 0.87968901 1 0 -0.069648 -0.121503 0 3.894944 0 +C C60 1 0.41804746 0.93754531 0.21240180 1 0 -0.076198 -0.093477 0 3.972144 0 +C C61 1 0.58195676 0.06245937 0.78759713 1 0 -0.076236 -0.093505 0 3.972333 0 +C C62 1 0.45090203 0.77993792 0.25558569 1 0 0.044743 0.083491 0 3.920507 0 +C C63 1 0.54910261 0.22006559 0.74441488 1 0 0.044763 0.083432 0 3.920632 0 +C C64 1 0.35883250 0.74819433 0.12122956 1 0 0.04015 -0.007439 0 3.885121 0 +C C65 1 0.64117059 0.25180688 0.87877322 1 0 0.040143 -0.007462 0 3.885123 0 +Br Br66 1 0.47875437 0.33995034 0.13480995 1 0 -0.243333 -0.454168 0 1.372201 0 +Br Br67 1 0.52123791 0.66005442 0.86519326 1 0 -0.243334 -0.454192 0 1.372202 0 +Br Br68 1 0.34373301 0.39396435 0.44203670 1 0 -0.259663 -0.438567 0 1.282366 0 +Br Br69 1 0.65627348 0.60603100 0.55796152 1 0 -0.25967 -0.438582 0 1.282333 0 +N N70 1 0.74049319 0.39098183 0.27165047 1 0 -0.337541 -0.202512 0 3.639144 0 +N N71 1 0.25950354 0.60902056 0.72835023 1 0 -0.337521 -0.202513 0 3.639215 0 +N N72 1 0.01336666 0.26553517 0.46521084 1 0 -0.398976 -0.378272 0 3.585495 0 +N N73 1 0.98663344 0.73446138 0.53478826 1 0 -0.398946 -0.378211 0 3.58548 0 +N N74 1 0.25772581 0.95502487 0.98137686 1 0 -0.402031 -0.3806 0 3.615718 0 +N N75 1 0.74227459 0.04497401 0.01862391 1 0 -0.402035 -0.380604 0 3.615768 0 +N N76 1 0.42274406 0.68731357 0.20930840 1 0 -0.33257 -0.191896 0 3.624858 0 +N N77 1 0.57725902 0.31268765 0.79069585 1 0 -0.332605 -0.19188 0 3.625016 0 +O O78 1 0.83565299 0.12848956 0.55849370 1 0 -0.28456 -0.463449 0 2.111162 0 +O O79 1 0.16434018 0.87151285 0.44150689 1 0 -0.284545 -0.463416 0 2.111149 0 +O O80 1 0.15360269 0.22165397 0.96581629 1 0 -0.295219 -0.480759 0 2.108732 0 +O O81 1 0.84639815 0.77834375 0.03418391 1 0 -0.295228 -0.480765 0 2.108763 0 diff --git a/qmof_database/relaxed_structures/qmof-fe6e0c3.cif b/qmof_database/relaxed_structures/qmof-fe6e0c3.cif new file mode 100644 index 0000000000000000000000000000000000000000..e8166d790e6e5b94215b6cbe7c546d97471c5b68 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-fe6e0c3.cif @@ -0,0 +1,137 @@ +# generated using pymatgen +data_Ag3H13C17(NO)6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.29421314 +_cell_length_b 9.76886227 +_cell_length_c 13.40755686 +_cell_angle_alpha 96.98429736 +_cell_angle_beta 98.23703023 +_cell_angle_gamma 94.13866168 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Ag3H13C17(NO)6 +_chemical_formula_sum 'Ag6 H26 C34 N12 O12' +_cell_volume 934.58783151 +_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 0.84703711 0.95253482 0.92610763 1 0 0.51062 0 1.538534 0 0 0.37843 0 2.034656 0 0 0.418297 0 1.964683 0 0 0.396904 0.351063 0 2.083723 0 +Ag Ag1 1 0.15296912 0.04746852 0.07389155 1 0 0.510623 0 1.53849 0 0 0.378395 0 2.034671 0 0 0.418262 0 1.9647 0 0 0.396903 0.351028 0 2.083742 0 +Ag Ag2 1 0.42036662 0.06463575 0.92078530 1 0 0.491723 0 1.62204 0 0 0.375399 0 2.112554 0 0 0.409607 0 2.046864 0 0 0.401526 0.351755 0 2.158009 0 +Ag Ag3 1 0.57963931 0.93536555 0.07921592 1 0 0.491719 0 1.622026 0 0 0.375394 0 2.112549 0 0 0.409607 0 2.046854 0 0 0.401519 0.351752 0 2.157991 0 +Ag Ag4 1 0.64407195 0.51549735 0.42167058 1 0 0.548035 0 1.362371 0 0 0.40517 0 1.799431 0 0 0.439637 0 1.75012 0 0 0.447098 0.381534 0 1.833624 0 +Ag Ag5 1 0.35591706 0.48450176 0.57833123 1 0 0.54802 0 1.362445 0 0 0.405163 0 1.799506 0 0 0.439631 0 1.750195 0 0 0.447109 0.381529 0 1.833713 0 +H H6 1 0.69511505 0.06751269 0.73502708 1 0 0.079965 0 0.944134 0 0 0.089082 0 1.01057 0 0 0.091716 0 1.00674 0 0 0.115994 0.087474 0 1.01254 0 +H H7 1 0.30488340 0.93248337 0.26497231 1 0 0.079912 0 0.944271 0 0 0.089044 0 1.010665 0 0 0.09168 0 1.006835 0 0 0.115986 0.087437 0 1.012639 0 +H H8 1 0.90822066 0.02976719 0.58176891 1 0 0.107728 0 0.972066 0 0 0.118479 0 1.031713 0 0 0.121039 0 1.033447 0 0 0.104069 0.116609 0 1.030824 0 +H H9 1 0.09178062 0.97022994 0.41823304 1 0 0.107716 0 0.972146 0 0 0.118489 0 1.031759 0 0 0.12105 0 1.033496 0 0 0.104075 0.11662 0 1.030875 0 +H H10 1 0.46815045 0.02046220 0.57053791 1 0 0.110293 0 0.981308 0 0 0.121162 0 1.040194 0 0 0.123911 0 1.041658 0 0 0.103483 0.11919 0 1.039598 0 +H H11 1 0.53184628 0.97953075 0.42946107 1 0 0.110274 0 0.981302 0 0 0.121152 0 1.040189 0 0 0.123889 0 1.041669 0 0 0.103509 0.11921 0 1.039551 0 +H H12 1 0.06955880 0.71325162 0.74291551 1 0 0.107654 0 0.945122 0 0 0.114956 0 1.012949 0 0 0.118668 0 1.009303 0 0 0.104676 0.11208 0 1.016205 0 +H H13 1 0.93043775 0.28675271 0.25708590 1 0 0.107652 0 0.945042 0 0 0.114945 0 1.012872 0 0 0.118657 0 1.009226 0 0 0.104665 0.112072 0 1.016125 0 +H H14 1 0.86647742 0.29163807 0.74858549 1 0 0.091327 0 0.985611 0 0 0.099177 0 1.055901 0 0 0.102481 0 1.053125 0 0 0.100966 0.096903 0 1.057771 0 +H H15 1 0.13352599 0.70836421 0.25141112 1 0 0.091313 0 0.985587 0 0 0.099205 0 1.055835 0 0 0.102513 0 1.053062 0 0 0.100939 0.096926 0 1.057714 0 +H H16 1 0.26128873 0.50403580 0.99771607 1 0 0.111753 0 0.933873 0 0 0.122407 0 0.993829 0 0 0.126608 0 0.990119 0 0 0.107598 0.119261 0 0.996532 0 +H H17 1 0.73871184 0.49596647 0.00228253 1 0 0.111737 0 0.933857 0 0 0.122401 0 0.993806 0 0 0.126602 0 0.990095 0 0 0.107619 0.119256 0 0.9965 0 +H H18 1 0.05359295 0.23475032 0.50931458 1 0 0.097243 0 0.931288 0 0 0.109612 0 0.988492 0 0 0.112359 0 0.984752 0 0 0.123366 0.107487 0 0.991345 0 +H H19 1 0.94640698 0.76524679 0.49068576 1 0 0.097266 0 0.93127 0 0 0.10963 0 0.988474 0 0 0.112378 0 0.984732 0 0 0.123374 0.107504 0 0.991325 0 +H H20 1 0.07043391 0.97770942 0.75185468 1 0 0.086138 0 0.927472 0 0 0.096198 0 0.991924 0 0 0.098754 0 0.987583 0 0 0.118568 0.094127 0 0.995303 0 +H H21 1 0.92956919 0.02229186 0.24814853 1 0 0.08611 0 0.927466 0 0 0.096166 0 0.991932 0 0 0.098723 0 0.98759 0 0 0.118553 0.094099 0 0.99531 0 +H H22 1 0.33548123 0.76904291 0.51428836 1 0 0.091578 0 0.950278 0 0 0.101747 0 1.01081 0 0 0.104521 0 1.007054 0 0 0.117635 0.099609 0 1.013583 0 +H H23 1 0.66451546 0.23095004 0.48571211 1 0 0.091584 0 0.950288 0 0 0.101704 0 1.010867 0 0 0.104474 0 1.007121 0 0 0.117651 0.099565 0 1.013638 0 +H H24 1 0.67037713 0.67157437 0.87227205 1 0 0.362948 0 0.886671 0 0 0.34276 0 0.948933 0 0 0.351036 0 0.942076 0 0 0.309521 0.336786 0 0.954063 0 +H H25 1 0.32962290 0.32842378 0.12772914 1 0 0.362937 0 0.886583 0 0 0.342689 0 0.948938 0 0 0.350962 0 0.942089 0 0 0.309502 0.336716 0 0.95407 0 +H H26 1 0.51860030 0.55019980 0.78471333 1 0 0.325145 0 0.911691 0 0 0.303853 0 0.98552 0 0 0.311213 0 0.979803 0 0 0.302888 0.299245 0 0.988593 0 +H H27 1 0.48140098 0.44979733 0.21528863 1 0 0.325127 0 0.911743 0 0 0.303821 0 0.985564 0 0 0.311181 0 0.979847 0 0 0.302896 0.299215 0 0.988632 0 +H H28 1 0.57228609 0.28641486 0.83113510 1 0 0.346758 0 0.879923 0 0 0.329461 0 0.943527 0 0 0.336684 0 0.937405 0 0 0.305048 0.32423 0 0.947885 0 +H H29 1 0.42771705 0.71358536 0.16886280 1 0 0.34681 0 0.879808 0 0 0.329547 0 0.943382 0 0 0.33675 0 0.937286 0 0 0.305071 0.32434 0 0.947708 0 +H H30 1 0.59218141 0.35379097 0.71563618 1 0 0.331456 0 0.947963 0 0 0.309722 0 1.018816 0 0 0.318525 0 1.01119 0 0 0.288634 0.303488 0 1.024056 0 +H H31 1 0.40782032 0.64620924 0.28436235 1 0 0.331464 0 0.947965 0 0 0.309724 0 1.018826 0 0 0.318527 0 1.011198 0 0 0.288631 0.303488 0 1.024071 0 +C C32 1 0.62130147 0.96550904 0.70804928 1 0 0.19344 0 3.739751 0 0 0.15783 0 3.996406 0 0 0.1728 0 4.010626 0 0 0.054754 0.148254 0 3.986168 0 +C C33 1 0.37869676 0.03448495 0.29194991 1 0 0.193406 0 3.739981 0 0 0.157833 0 3.996561 0 0 0.172803 0 4.010779 0 0 0.054727 0.148256 0 3.986333 0 +C C34 1 0.03405312 0.09069414 0.62111865 1 0 -0.234128 0 3.765568 0 0 -0.245721 0 4.026035 0 0 -0.260774 0 4.048448 0 0 -0.107914 -0.236119 0 4.011513 0 +C C35 1 0.96594700 0.90930505 0.37888339 1 0 -0.234153 0 3.765694 0 0 -0.245761 0 4.026148 0 0 -0.260817 0 4.04856 0 0 -0.107906 -0.23616 0 4.011632 0 +C C36 1 0.50014881 0.93888209 0.61663984 1 0 -0.240806 0 3.780795 0 0 -0.254222 0 4.040042 0 0 -0.269419 0 4.062186 0 0 -0.118184 -0.244635 0 4.025694 0 +C C37 1 0.49984956 0.06111293 0.38335871 1 0 -0.240746 0 3.780747 0 0 -0.254171 0 4.039956 0 0 -0.269358 0 4.062104 0 0 -0.118165 -0.244601 0 4.025586 0 +C C38 1 0.04802578 0.25478620 0.92808412 1 0 0.646575 0 3.905016 0 0 0.588013 0 4.194798 0 0 0.62428 0 4.191125 0 0 0.203238 0.5634 0 4.19635 0 +C C39 1 0.95197488 0.74521711 0.07191532 1 0 0.646612 0 3.905265 0 0 0.588038 0 4.194996 0 0 0.624308 0 4.19132 0 0 0.203174 0.563427 0 4.196546 0 +C C40 1 0.17657737 0.62183949 0.87563882 1 0 -0.071791 0 3.750078 0 0 -0.04083 0 3.982437 0 0 -0.052136 0 4.006161 0 0 -0.019559 -0.033718 0 3.966703 0 +C C41 1 0.82342330 0.37816383 0.12436062 1 0 -0.071857 0 3.750091 0 0 -0.041003 0 3.982636 0 0 -0.052314 0 4.00636 0 0 -0.019583 -0.033894 0 3.966903 0 +C C42 1 0.06795111 0.62073199 0.78045911 1 0 -0.044841 0 3.673024 0 0 -0.085574 0 3.927442 0 0 -0.080042 0 3.943077 0 0 -0.072935 -0.089954 0 3.918488 0 +C C43 1 0.93204678 0.37927130 0.21954009 1 0 -0.044882 0 3.673026 0 0 -0.085568 0 3.92746 0 0 -0.080032 0 3.943092 0 0 -0.072929 -0.089951 0 3.918506 0 +C C44 1 0.95255749 0.38497235 0.78412355 1 0 -0.061232 0 3.708974 0 0 -0.098047 0 3.95054 0 0 -0.093775 0 3.9698 0 0 -0.082789 -0.101612 0 3.938308 0 +C C45 1 0.04744308 0.61502992 0.21587505 1 0 -0.061294 0 3.709037 0 0 -0.098184 0 3.950579 0 0 -0.093916 0 3.969835 0 0 -0.082835 -0.101749 0 3.938347 0 +C C46 1 0.17526470 0.50278203 0.92420132 1 0 -0.040377 0 3.650119 0 0 -0.081316 0 3.899483 0 0 -0.075657 0 3.915216 0 0 -0.071712 -0.083863 0 3.887801 0 +C C47 1 0.82473733 0.49722130 0.07579899 1 0 -0.040254 0 3.649993 0 0 -0.081185 0 3.899333 0 0 -0.075526 0 3.915071 0 0 -0.071723 -0.083728 0 3.887647 0 +C C48 1 0.11334453 0.20181565 0.58105882 1 0 0.191941 0 3.700201 0 0 0.153297 0 3.954769 0 0 0.168104 0 3.968458 0 0 0.063304 0.143574 0 3.945457 0 +C C49 1 0.88665265 0.79818143 0.41894054 1 0 0.191892 0 3.70023 0 0 0.153259 0 3.954786 0 0 0.168066 0 3.968478 0 0 0.063274 0.143543 0 3.945466 0 +C C50 1 0.06116816 0.38379526 0.87863722 1 0 -0.071857 0 3.751544 0 0 -0.042825 0 3.989044 0 0 -0.054121 0 4.012565 0 0 -0.020881 -0.035079 0 3.972561 0 +C C51 1 0.93883401 0.61620910 0.12136245 1 0 -0.071964 0 3.75162 0 0 -0.042805 0 3.988929 0 0 -0.0541 0 4.012451 0 0 -0.020835 -0.035068 0 3.972455 0 +C C52 1 0.29044178 0.75271619 0.92505360 1 0 0.635582 0 3.925869 0 0 0.581101 0 4.211316 0 0 0.616988 0 4.208237 0 0 0.199913 0.556951 0 4.21236 0 +C C53 1 0.70955863 0.24728506 0.07494639 1 0 0.635637 0 3.925872 0 0 0.581107 0 4.211453 0 0 0.616998 0 4.208369 0 0 0.199876 0.556961 0 4.212491 0 +C C54 1 0.56522418 0.73992669 0.73870409 1 0 0.646204 0 3.768639 0 0 0.601017 0 4.028462 0 0 0.627601 0 4.039167 0 0 0.353572 0.583447 0 4.020618 0 +C C55 1 0.43477703 0.26006939 0.26129629 1 0 0.646277 0 3.768687 0 0 0.601031 0 4.02861 0 0 0.627665 0 4.039238 0 0 0.353587 0.583435 0 4.020798 0 +C C56 1 0.12252751 0.06236238 0.71441257 1 0 0.213437 0 3.699321 0 0 0.175218 0 3.95463 0 0 0.190066 0 3.969196 0 0 0.064873 0.165143 0 3.945271 0 +C C57 1 0.87747416 0.93763784 0.28558819 1 0 0.213517 0 3.699272 0 0 0.1753 0 3.954607 0 0 0.190147 0 3.969172 0 0 0.064912 0.165222 0 3.945254 0 +C C58 1 0.83018829 0.50049438 0.63437288 1 0 0.634397 0 3.946447 0 0 0.583499 0 4.235541 0 0 0.617626 0 4.230498 0 0 0.189125 0.5604 0 4.23782 0 +C C59 1 0.16981131 0.49951204 0.36562747 1 0 0.634369 0 3.946647 0 0 0.583461 0 4.235745 0 0 0.617588 0 4.230701 0 0 0.189127 0.560362 0 4.238019 0 +C C60 1 0.34924584 0.24068365 0.71883135 1 0 0.617705 0 3.801745 0 0 0.572787 0 4.069126 0 0 0.59786 0 4.080376 0 0 0.343017 0.556029 0 4.061154 0 +C C61 1 0.65075714 0.75931554 0.28116795 1 0 0.617643 0 3.801866 0 0 0.572743 0 4.069237 0 0 0.597815 0 4.080484 0 0 0.343004 0.555979 0 4.061277 0 +C C62 1 0.42250535 0.80305958 0.58771268 1 0 0.200875 0 3.692055 0 0 0.163413 0 3.944248 0 0 0.178939 0 3.957192 0 0 0.061767 0.15316 0 3.935681 0 +C C63 1 0.57749295 0.19693545 0.41228810 1 0 0.2009 0 3.692004 0 0 0.163473 0 3.94423 0 0 0.178995 0 3.957171 0 0 0.061761 0.153221 0 3.93566 0 +C C64 1 0.95480844 0.50226129 0.73429300 1 0 -0.078654 0 3.77965 0 0 -0.049372 0 4.014717 0 0 -0.060021 0 4.038094 0 0 -0.02444 -0.042519 0 3.999796 0 +C C65 1 0.04519236 0.49774305 0.26570580 1 0 -0.078549 0 3.779587 0 0 -0.049269 0 4.014657 0 0 -0.059917 0 4.038034 0 0 -0.02442 -0.042406 0 3.999722 0 +N N66 1 0.58828390 0.64600374 0.80287887 1 0 -0.674022 0 3.096299 0 0 -0.632141 0 3.329921 0 0 -0.655807 0 3.32742 0 0 -0.560465 -0.616118 0 3.33086 0 +N N67 1 0.41171742 0.35399338 0.19712160 1 0 -0.673996 0 3.096155 0 0 -0.632008 0 3.329919 0 0 -0.65569 0 3.327396 0 0 -0.560479 -0.615976 0 3.330866 0 +N N68 1 0.26861487 0.27722440 0.62898008 1 0 -0.43873 0 3.170582 0 0 -0.359115 0 3.45116 0 0 -0.384391 0 3.462281 0 0 -0.342701 -0.342316 0 3.44345 0 +N N69 1 0.73138532 0.72277478 0.37101972 1 0 -0.438685 0 3.170639 0 0 -0.359058 0 3.451162 0 0 -0.384331 0 3.462284 0 0 -0.342674 -0.34226 0 3.443445 0 +N N70 1 0.65564741 0.86858098 0.76866275 1 0 -0.452404 0 3.135549 0 0 -0.375185 0 3.412861 0 0 -0.401779 0 3.423281 0 0 -0.34294 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