diff --git a/qmof_database/relaxed_structures/qmof-009e30a.cif b/qmof_database/relaxed_structures/qmof-009e30a.cif new file mode 100644 index 0000000000000000000000000000000000000000..0425696a1697b289c152f520f0d5321114fdcf61 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-009e30a.cif @@ -0,0 +1,101 @@ +# generated using pymatgen +data_CuH10C6Br2(N4Cl)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.89247986 +_cell_length_b 7.58816580 +_cell_length_c 13.17373569 +_cell_angle_alpha 92.35184700 +_cell_angle_beta 89.99931600 +_cell_angle_gamma 90.00018184 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH10C6Br2(N4Cl)2 +_chemical_formula_sum 'Cu2 H20 C12 Br4 N16 Cl4' +_cell_volume 688.42287082 +_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 0.99999778 0.49999445 0.99999976 1 0.66219 0.533469 1.952784 0.385 0.659027 0.66189 2.330448 0.513 0.758552 0.766235 2.248057 0.614 0.551635 0.608733 0.586414 2.37912 0.447 +Cu Cu1 1 0.49999453 0.99999165 0.99999817 1 0.662184 -0.533464 1.952641 -0.385 0.658997 -0.661899 2.330291 -0.513 0.758541 -0.766246 2.247922 -0.614 0.551619 0.608704 -0.586415 2.378958 -0.447 +H H2 1 0.55830268 0.55107614 0.09131488 1 0.126635 6.7e-05 0.962037 0.0 0.133726 0.000108 1.029118 0.0 0.13821 9.4e-05 1.022894 0.0 0.128646 0.130574 0.000127 1.033164 0.0 +H H3 1 0.05831137 0.94892771 0.90867663 1 0.12668 -6.9e-05 0.962066 0.0 0.133716 -0.000109 1.029216 0.0 0.138194 -9.3e-05 1.022984 0.0 0.128671 0.130565 -0.000127 1.033252 0.0 +H H4 1 0.44169186 0.44892925 0.90869292 1 0.126507 6.5e-05 0.962198 0.0 0.133655 0.000108 1.029223 0.0 0.138134 9.3e-05 1.022994 0.0 0.128613 0.130505 0.000127 1.033265 0.0 +H H5 1 0.94168607 0.05105772 0.09131483 1 0.12669 -6.6e-05 0.96204 0.0 0.13377 -0.000108 1.029122 0.0 0.138249 -9.3e-05 1.022893 0.0 0.128694 0.130616 -0.000127 1.033163 0.0 +H H6 1 0.34217655 0.53653302 0.25002762 1 0.100906 -0.000455 0.945773 0.0 0.111476 -0.000333 1.016813 0.0 0.114223 -0.000275 1.013937 0.0 0.105862 0.109555 -0.000354 1.018765 0.0 +H H7 1 0.84218961 0.96347142 0.74997157 1 0.100763 0.000446 0.945809 0.0 0.111402 0.000333 1.016808 0.0 0.114156 0.000275 1.013936 0.0 0.105799 0.10948 0.000354 1.018763 0.0 +H H8 1 0.65783105 0.46348024 0.74997654 1 0.100875 -0.000447 0.945748 0.0 0.111478 -0.000332 1.016811 0.0 0.114214 -0.000275 1.013929 0.0 0.105912 0.109556 -0.000354 1.018761 0.0 +H H9 1 0.15781363 0.03652193 0.25002081 1 0.100714 0.000448 0.94574 0.0 0.111321 0.000333 1.016812 0.0 0.114055 0.000275 1.013923 0.0 0.105839 0.109405 0.000354 1.018766 0.0 +H H10 1 0.47522037 0.63844613 0.35370431 1 0.089425 3.7e-05 0.947713 0.0 0.094054 2.2e-05 1.026492 0.0 0.095184 2e-05 1.025769 0.0 0.104977 0.093159 2.5e-05 1.027118 0.0 +H H11 1 0.97522853 0.86155986 0.64629423 1 0.089425 -4.5e-05 0.947671 0.0 0.094117 -2.3e-05 1.026431 0.0 0.09525 -1.9e-05 1.02572 0.0 0.104979 0.093222 -2.5e-05 1.027064 0.0 +H H12 1 0.52477852 0.36156056 0.64630200 1 0.089311 4.6e-05 0.947583 0.0 0.093961 2.3e-05 1.026393 0.0 0.095088 2e-05 1.025669 0.0 0.104915 0.09307 2.5e-05 1.027025 0.0 +H H13 1 0.02477761 0.13844007 0.35369752 1 0.089329 -4.7e-05 0.947509 0.0 0.093976 -2.3e-05 1.026326 0.0 0.0951 -2e-05 1.025601 0.0 0.10492 0.093087 -2.5e-05 1.02696 0.0 +H H14 1 0.55614477 0.32777071 0.41230150 1 0.085802 3.3e-05 0.976914 0.0 0.087601 4.1e-05 1.059668 0.0 0.089542 2.6e-05 1.058302 0.0 0.088482 0.086114 5e-05 1.060792 0.0 +H H15 1 0.05614930 0.17223390 0.58769490 1 0.085851 -2.3e-05 0.976844 0.0 0.087668 -4e-05 1.059595 0.0 0.089612 -2.6e-05 1.058222 0.0 0.08848 0.086179 -5e-05 1.060727 0.0 +H H16 1 0.44384396 0.67223730 0.58770559 1 0.08579 3.5e-05 0.976826 0.0 0.087594 4.1e-05 1.059602 0.0 0.08954 2.6e-05 1.05823 0.0 0.088455 0.08611 5e-05 1.060722 0.0 +H H17 1 0.94385394 0.82776740 0.41230067 1 0.085814 -2.9e-05 0.976899 0.0 0.087615 -4.1e-05 1.059641 0.0 0.089552 -2.7e-05 1.058274 0.0 0.088471 0.086126 -5e-05 1.060768 0.0 +H H18 1 0.38738655 0.24212650 0.31912737 1 0.094249 -9e-06 0.952248 0.0 0.103445 -4.6e-05 1.022258 0.0 0.104848 -3.5e-05 1.021882 0.0 0.093761 0.102412 -5.1e-05 1.022553 0.0 +H H19 1 0.88739332 0.25788005 0.68087118 1 0.094308 1.5e-05 0.952275 0.0 0.103508 4.6e-05 1.022258 0.0 0.10491 3.5e-05 1.021882 0.0 0.093777 0.102469 5.1e-05 1.022562 0.0 +H H20 1 0.61261234 0.75788407 0.68087142 1 0.094289 -8e-06 0.952308 0.0 0.103495 -4.6e-05 1.022289 0.0 0.104894 -3.5e-05 1.021919 0.0 0.093782 0.102443 -5.1e-05 1.022601 0.0 +H H21 1 0.11260993 0.74211866 0.31912890 1 0.094282 1.3e-05 0.95231 0.0 0.103504 4.6e-05 1.022259 0.0 0.104904 3.5e-05 1.02188 0.0 0.09377 0.102466 5.1e-05 1.02256 0.0 +C C22 1 0.66882957 0.51713152 0.14577113 1 0.174094 -0.003045 3.602992 -0.003 0.096966 -0.000221 3.861603 0.0 0.113229 -0.001078 3.87214 -0.001 0.1736 0.087121 0.000426 3.854447 0.001 +C C23 1 0.16883409 0.98286997 0.85422812 1 0.17395 0.003052 3.603214 0.003 0.096916 0.000221 3.861794 0.0 0.113198 0.001079 3.872317 0.001 0.173556 0.087073 -0.000427 3.854633 -0.001 +C C24 1 0.33117512 0.48287523 0.85424125 1 0.174135 -0.00305 3.602692 -0.003 0.096987 -0.000222 3.861273 0.0 0.113269 -0.001081 3.871804 -0.001 0.173565 0.087147 0.000426 3.854116 0.001 +C C25 1 0.83115175 0.01712073 0.14576344 1 0.173847 0.00305 3.603197 0.003 0.096702 0.000222 3.861791 0.0 0.112973 0.00108 3.872325 0.001 0.173463 0.086864 -0.000426 3.854628 -0.001 +C C26 1 0.46045395 0.51890369 0.30446534 1 -0.031372 0.000376 3.619193 0.0 -0.102898 0.000183 3.86799 0.0 -0.099826 0.00015 3.877609 0.0 -0.05689 -0.104692 0.000209 3.86138 0.0 +C C27 1 0.96046277 0.98110360 0.69553330 1 -0.03112 -0.000329 3.618838 0.0 -0.102835 -0.000184 3.86784 0.0 -0.099802 -0.000151 3.877519 0.0 -0.056787 -0.104582 -0.000209 3.861123 0.0 +C C28 1 0.53955074 0.48111355 0.69554042 1 -0.031133 0.000331 3.618785 0.0 -0.102855 0.000183 3.86795 0.0 -0.099756 0.00015 3.877542 0.0 -0.056892 -0.104652 0.00021 3.861378 0.0 +C C29 1 0.03953032 0.01889239 0.30445913 1 -0.030891 -0.000326 3.618685 0.0 -0.102682 -0.000183 3.867922 0.0 -0.099569 -0.00015 3.877485 0.0 -0.056774 -0.104429 -0.000209 3.861192 0.0 +C C30 1 0.42772142 0.35745505 0.36720943 1 -0.054318 3.1e-05 3.604905 0.0 -0.102659 4.4e-05 3.881475 0.0 -0.099988 3.7e-05 3.888956 0.0 -0.128098 -0.104195 5.9e-05 3.876134 0.0 +C C31 1 0.92771882 0.14255418 0.63278669 1 -0.054534 -8.3e-05 3.604816 0.0 -0.102857 -4.4e-05 3.88139 0.0 -0.100186 -3.6e-05 3.888898 0.0 -0.128136 -0.104386 -5.9e-05 3.876046 0.0 +C C32 1 0.57227892 0.64256082 0.63279174 1 -0.054295 4.1e-05 3.60461 0.0 -0.102637 4.4e-05 3.881257 0.0 -0.099973 3.7e-05 3.888732 0.0 -0.128044 -0.104167 5.9e-05 3.875927 0.0 +C C33 1 0.07228152 0.85744845 0.36721043 1 -0.054459 -6.6e-05 3.604769 0.0 -0.102736 -4.4e-05 3.881326 0.0 -0.100094 -3.6e-05 3.888866 0.0 -0.128087 -0.104263 -5.9e-05 3.875979 0.0 +Br Br34 1 0.78737673 0.26651125 0.92214594 1 -0.475858 0.1656 1.061393 0.162 -0.50243 0.116729 1.39568 0.118 -0.544617 0.094024 1.370003 0.098 -0.251783 -0.479014 0.125812 1.413888 0.126 +Br Br35 1 0.28737789 0.23347933 0.07785507 1 -0.475881 -0.165592 1.061376 -0.162 -0.502426 -0.116715 1.395624 -0.118 -0.544611 -0.094011 1.369947 -0.098 -0.251789 -0.479024 -0.125801 1.413852 -0.126 +Br Br36 1 0.21262071 0.73347957 0.07785549 1 -0.47589 0.165585 1.061384 0.162 -0.502437 0.11672 1.395651 0.118 -0.544624 0.094019 1.369975 0.098 -0.251784 -0.479037 0.125809 1.413882 0.126 +Br Br37 1 0.71262971 0.76651674 0.92214419 1 -0.475897 -0.165588 1.061397 -0.162 -0.502444 -0.116716 1.395687 -0.118 -0.544632 -0.094012 1.370015 -0.098 -0.25179 -0.479043 -0.125805 1.413912 -0.126 +N N38 1 0.63879545 0.49785472 0.24520619 1 0.040409 0.001544 3.498805 0.002 0.164304 0.00097 3.679893 0.001 0.152344 0.000998 3.70187 0.001 -0.11649 0.17122 0.000958 3.666274 0.001 +N N39 1 0.13880487 0.00215273 0.75479516 1 0.040497 -0.001551 3.498782 -0.002 0.164317 -0.00097 3.679988 -0.001 0.152366 -0.000997 3.701968 -0.001 -0.116531 0.171223 -0.000958 3.666397 -0.001 +N N40 1 0.36120634 0.50215589 0.75479716 1 0.040414 0.001564 3.498801 0.002 0.164408 0.000968 3.679866 0.001 0.152444 0.000997 3.701838 0.001 -0.116416 0.17131 0.000958 3.666272 0.001 +N N41 1 0.86121579 0.99784208 0.24521015 1 0.040321 -0.001565 3.498565 -0.002 0.164412 -0.000972 3.679496 -0.001 0.152448 -0.000999 3.701463 -0.001 -0.116474 0.171306 -0.000959 3.665932 -0.001 +N N42 1 0.81026715 0.45843824 0.28999961 1 -0.084309 0.003605 2.838789 0.004 -0.102207 0.002888 3.124387 0.004 -0.100253 0.002075 3.132454 0.003 -0.065886 -0.103034 0.003501 3.118595 0.004 +N N43 1 0.31027360 0.04156289 0.70999846 1 -0.084425 -0.003607 2.838707 -0.004 -0.102306 -0.002889 3.124318 -0.004 -0.100352 -0.002077 3.132384 -0.003 -0.0659 -0.103138 -0.003502 3.11853 -0.004 +N N44 1 0.18974045 0.54156445 0.71000282 1 -0.084429 0.0036 2.838877 0.004 -0.102323 0.002891 3.124421 0.004 -0.100369 0.002078 3.132491 0.003 -0.065962 -0.103149 0.003501 3.118632 0.004 +N N45 1 0.68972819 0.95843051 0.28999847 1 -0.08441 -0.003596 2.838505 -0.004 -0.102364 -0.002891 3.124069 -0.004 -0.100406 -0.002078 3.132138 -0.003 -0.065961 -0.103195 -0.003502 3.118276 -0.004 +N N46 1 0.94103671 0.45463404 0.21933516 1 -0.03513 -0.003723 2.919912 -0.004 -0.030334 -0.002077 3.226506 -0.002 -0.024685 -0.00209 3.23637 -0.002 -0.072063 -0.03346 -0.001953 3.220365 -0.002 +N N47 1 0.44105287 0.04536206 0.78066367 1 -0.034988 0.003727 2.919428 0.004 -0.030154 0.002077 3.225946 0.002 -0.0245 0.00209 3.235817 0.002 -0.071969 -0.033278 0.001954 3.219808 0.002 +N N48 1 0.05895928 0.54535679 0.78066779 1 -0.035176 -0.003729 2.919499 -0.004 -0.030346 -0.002077 3.226092 -0.002 -0.024692 -0.00209 3.235961 -0.002 -0.072055 -0.03347 -0.001954 3.219951 -0.002 +N N49 1 0.55894893 0.95463133 0.21933251 1 -0.035121 0.00373 2.919415 0.004 -0.030301 0.002076 3.225981 0.002 -0.024658 0.00209 3.235847 0.002 -0.072001 -0.033422 0.001953 3.21984 0.002 +N N50 1 0.85696812 0.49093071 0.12891257 1 -0.254295 0.051846 3.318549 0.066 -0.202438 0.043392 3.632346 0.058 -0.233637 0.039235 3.650909 0.054 -0.26309 -0.185968 0.044322 3.622643 0.057 +N N51 1 0.35697152 0.00906655 0.87108519 1 -0.254354 -0.051853 3.318414 -0.066 -0.202505 -0.043398 3.632208 -0.058 -0.233725 -0.039243 3.650797 -0.054 -0.263146 -0.186041 -0.044329 3.622508 -0.057 +N N52 1 0.14302642 0.50906016 0.87109418 1 -0.254093 0.051853 3.318298 0.066 -0.202326 0.043395 3.632188 0.058 -0.23355 0.039239 3.650769 0.054 -0.263027 -0.185855 0.044324 3.622484 0.057 +N N53 1 0.64303462 0.99092163 0.12891696 1 -0.253969 -0.051852 3.318764 -0.066 -0.20213 -0.043393 3.632546 -0.058 -0.233331 -0.039238 3.651133 -0.054 -0.263045 -0.185672 -0.044327 3.622841 -0.057 +Cl Cl54 1 0.23438935 0.40379040 0.45451427 1 -0.10736 0.000201 1.314026 0.0 -0.078139 0.000214 1.58148 0.0 -0.083864 0.000149 1.573309 0.0 -0.016847 -0.074175 0.000255 1.587184 0.0 +Cl Cl55 1 0.73439180 0.09621064 0.54548722 1 -0.10729 -0.000196 1.314088 0.0 -0.078081 -0.000213 1.581559 0.0 -0.083802 -0.000149 1.573388 0.0 -0.016823 -0.074125 -0.000255 1.587257 0.0 +Cl Cl56 1 0.76558923 0.59621355 0.54548287 1 -0.107368 0.000202 1.314102 0.0 -0.078157 0.000214 1.5816 0.0 -0.083883 0.000149 1.573429 0.0 -0.016867 -0.074189 0.000255 1.587299 0.0 +Cl Cl57 1 0.26560419 0.90379333 0.45451144 1 -0.107318 -0.000198 1.314116 0.0 -0.078114 -0.000213 1.581601 0.0 -0.083839 -0.000149 1.573441 0.0 -0.016836 -0.074158 -0.000255 1.587297 0.0 diff --git a/qmof_database/relaxed_structures/qmof-0159028.cif b/qmof_database/relaxed_structures/qmof-0159028.cif new file mode 100644 index 0000000000000000000000000000000000000000..a0609e4db9037688fc5ba4357997a438b2882ac0 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-0159028.cif @@ -0,0 +1,393 @@ +# generated using pymatgen +data_ZnH4(C2O3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 16.39174485 +_cell_length_b 16.39175043 +_cell_length_c 16.39174240 +_cell_angle_alpha 89.99990667 +_cell_angle_beta 90.00045847 +_cell_angle_gamma 89.99967228 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH4(C2O3)2 +_chemical_formula_sum 'Zn24 H96 C96 O144' +_cell_volume 4404.28727883 +_cell_formula_units_Z 24 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.49850111 0.49849974 0.24999881 1 1.384367 0 0.675441 0.971919 0 2.217723 0 +Zn Zn1 1 0.00150216 0.49849811 0.24999926 1 1.384235 0 0.675466 0.971923 0 2.217659 0 +Zn Zn2 1 0.49849765 0.00150279 0.25000165 1 1.384267 0 0.675483 0.971966 0 2.217469 0 +Zn Zn3 1 0.25000080 0.49849964 0.49849855 1 1.384214 0 0.675424 0.971877 0 2.217672 0 +Zn Zn4 1 0.00150053 0.00150055 0.25000210 1 1.384244 0 0.675419 0.971901 0 2.217749 0 +Zn Zn5 1 0.00150204 0.25000218 0.49849836 1 1.38416 0 0.675438 0.971908 0 2.217701 0 +Zn Zn6 1 0.24999978 0.00150024 0.49850261 1 1.384378 0 0.675404 0.971812 0 2.21777 0 +Zn Zn7 1 0.49849672 0.25000197 0.49849669 1 1.384208 0 0.675488 0.971994 0 2.217627 0 +Zn Zn8 1 0.25000084 0.00149821 0.00150236 1 1.384357 0 0.675416 0.971921 0 2.217725 0 +Zn Zn9 1 0.00150127 0.24999892 0.00150178 1 1.384221 0 0.675475 0.971943 0 2.217672 0 +Zn Zn10 1 0.25000064 0.49849577 0.00150013 1 1.384257 0 0.675502 0.972052 0 2.217479 0 +Zn Zn11 1 0.49849961 0.24999872 0.00149950 1 1.384242 0 0.675411 0.971852 0 2.217664 0 +Zn Zn12 1 0.50149729 0.50149778 0.74999996 1 1.384333 0 0.675383 0.971845 0 2.217816 0 +Zn Zn13 1 0.99849441 0.50150185 0.74999890 1 1.384189 0 0.675507 0.972012 0 2.217655 0 +Zn Zn14 1 0.50150136 0.99849717 0.75000017 1 1.384232 0 0.675453 0.971899 0 2.217739 0 +Zn Zn15 1 0.74999822 0.50150276 0.50150083 1 1.384231 0 0.675452 0.971938 0 2.21771 0 +Zn Zn16 1 0.99850092 0.99850002 0.74999850 1 1.384178 0 0.675406 0.971866 0 2.217688 0 +Zn Zn17 1 0.99850125 0.75000083 0.50149858 1 1.384214 0 0.675425 0.971857 0 2.217694 0 +Zn Zn18 1 0.74999923 0.99850216 0.50149921 1 1.384281 0 0.675409 0.97187 0 2.217726 0 +Zn Zn19 1 0.50150169 0.74999860 0.50149964 1 1.3843 0 0.675466 0.97199 0 2.217658 0 +Zn Zn20 1 0.74999939 0.99850053 0.99849945 1 1.384195 0 0.675418 0.971939 0 2.217665 0 +Zn Zn21 1 0.99850019 0.75000104 0.99849943 1 1.384186 0 0.675432 0.971924 0 2.217698 0 +Zn Zn22 1 0.74999959 0.50150175 0.99849925 1 1.384212 0 0.675469 0.972009 0 2.217549 0 +Zn Zn23 1 0.50150246 0.74999880 0.99849805 1 1.384224 0 0.675453 0.971907 0 2.217609 0 +H H24 1 0.47032985 0.59497141 0.37669106 1 0.670957 0 0.29574 0.388901 0 0.947229 0 +H H25 1 0.90502828 0.47032881 0.37669169 1 0.670951 0 0.295757 0.388984 0 0.947125 0 +H H26 1 0.47032611 0.90502636 0.12331079 1 0.670963 0 0.295682 0.388901 0 0.947208 0 +H H27 1 0.37668943 0.47032893 0.59497082 1 0.670981 0 0.295748 0.38896 0 0.947146 0 +H H28 1 0.02966873 0.90502986 0.37669210 1 0.670948 0 0.295754 0.388924 0 0.947219 0 +H H29 1 0.59497364 0.47032930 0.12330921 1 0.670938 0 0.295697 0.388869 0 0.947265 0 +H H30 1 0.02966990 0.37669196 0.59497073 1 0.670822 0 0.295757 0.388942 0 0.947143 0 +H H31 1 0.59496859 0.02967389 0.37669141 1 0.671115 0 0.295757 0.388959 0 0.947152 0 +H H32 1 0.02967166 0.59497166 0.12331111 1 0.670972 0 0.295737 0.388939 0 0.947171 0 +H H33 1 0.12330888 0.02967202 0.59497322 1 0.671072 0 0.295697 0.388891 0 0.947241 0 +H H34 1 0.90502670 0.02967077 0.12331081 1 0.670943 0 0.2957 0.38894 0 0.947171 0 +H H35 1 0.47032902 0.12331142 0.59497087 1 0.670823 0 0.295739 0.388992 0 0.947097 0 +H H36 1 0.37669010 0.02966982 0.90502913 1 0.670815 0 0.295756 0.38897 0 0.947129 0 +H H37 1 0.02966942 0.12330999 0.90502705 1 0.670952 0 0.29571 0.38888 0 0.947249 0 +H H38 1 0.12330764 0.47032574 0.90503019 1 0.671095 0 0.295741 0.38893 0 0.947196 0 +H H39 1 0.47032770 0.37668862 0.90502739 1 0.670958 0 0.295728 0.38897 0 0.947128 0 +H H40 1 0.59497102 0.37669045 0.47032974 1 0.67082 0 0.295741 0.388912 0 0.947193 0 +H H41 1 0.37669013 0.90502635 0.47033027 1 0.670939 0 0.295721 0.388915 0 0.947214 0 +H H42 1 0.12330859 0.59496989 0.47032707 1 0.671104 0 0.295743 0.388956 0 0.947155 0 +H H43 1 0.37668986 0.59497013 0.02967084 1 0.670835 0 0.295716 0.388899 0 0.947195 0 +H H44 1 0.59497242 0.12331091 0.02967027 1 0.670953 0 0.295705 0.388895 0 0.947229 0 +H H45 1 0.12330960 0.90502743 0.02967384 1 0.671085 0 0.295688 0.388935 0 0.947181 0 +H H46 1 0.90502838 0.37669114 0.02967069 1 0.670956 0 0.295728 0.3889 0 0.947226 0 +H H47 1 0.90502660 0.12331150 0.47032875 1 0.670946 0 0.295695 0.388892 0 0.947235 0 +H H48 1 0.52966978 0.40502733 0.62330953 1 0.670931 0 0.295708 0.388872 0 0.947286 0 +H H49 1 0.09497134 0.52966993 0.62331196 1 0.67083 0 0.295721 0.388935 0 0.947162 0 +H H50 1 0.52966985 0.09497054 0.87669164 1 0.670837 0 0.295693 0.388843 0 0.947264 0 +H H51 1 0.62330837 0.52967347 0.40502734 1 0.671091 0 0.295729 0.389008 0 0.947078 0 +H H52 1 0.97032967 0.09497254 0.62330972 1 0.670942 0 0.295701 0.388884 0 0.947267 0 +H H53 1 0.40502782 0.52967066 0.87669139 1 0.670946 0 0.29571 0.388879 0 0.947254 0 +H H54 1 0.97032851 0.62330922 0.40502926 1 0.670967 0 0.295737 0.388891 0 0.947236 0 +H H55 1 0.40502738 0.97032728 0.62330919 1 0.67083 0 0.295663 0.38882 0 0.947288 0 +H H56 1 0.97032736 0.40502952 0.87669132 1 0.67095 0 0.295766 0.388987 0 0.947107 0 +H H57 1 0.87668953 0.97033038 0.40502921 1 0.670825 0 0.295748 0.388953 0 0.94715 0 +H H58 1 0.09497354 0.97032797 0.87668979 1 0.670955 0 0.295708 0.38892 0 0.947193 0 +H H59 1 0.52966878 0.87669098 0.40502729 1 0.670798 0 0.295733 0.388979 0 0.94712 0 +H H60 1 0.62330892 0.97032709 0.09497269 1 0.671085 0 0.295719 0.388943 0 0.947176 0 +H H61 1 0.97033081 0.87668997 0.09497416 1 0.670932 0 0.295711 0.388905 0 0.947216 0 +H H62 1 0.87669138 0.52966995 0.09497163 1 0.670813 0 0.295743 0.388918 0 0.947203 0 +H H63 1 0.52967192 0.62330951 0.09496955 1 0.671111 0 0.295742 0.388924 0 0.947198 0 +H H64 1 0.40502921 0.62331012 0.52966964 1 0.670959 0 0.295731 0.388892 0 0.947232 0 +H H65 1 0.62330767 0.09497117 0.52967033 1 0.671078 0 0.29573 0.388915 0 0.947232 0 +H H66 1 0.87668920 0.40502763 0.52967231 1 0.670824 0 0.295708 0.388916 0 0.94719 0 +H H67 1 0.62330855 0.40502861 0.97033037 1 0.670819 0 0.295752 0.388925 0 0.947196 0 +H H68 1 0.40503147 0.87669088 0.97032850 1 0.670969 0 0.295781 0.388973 0 0.947107 0 +H H69 1 0.87669124 0.09497314 0.97033042 1 0.670794 0 0.29572 0.388943 0 0.947167 0 +H H70 1 0.09497430 0.62331004 0.97032930 1 0.670947 0 0.295716 0.388955 0 0.947145 0 +H H71 1 0.09497547 0.87669090 0.52967063 1 0.67094 0 0.295702 0.38889 0 0.947234 0 +H H72 1 0.40511797 0.51981672 0.37771699 1 0.66928 0 0.2976 0.393058 0 0.940148 0 +H H73 1 0.98018337 0.40511958 0.37771634 1 0.669321 0 0.297589 0.393005 0 0.940222 0 +H H74 1 0.40511807 0.98018326 0.12228556 1 0.669518 0 0.297572 0.392975 0 0.940261 0 +H H75 1 0.37771666 0.40512057 0.51981596 1 0.669284 0 0.297603 0.393035 0 0.940184 0 +H H76 1 0.09488244 0.98018333 0.37772209 1 0.668988 0 0.297564 0.393021 0 0.940192 0 +H H77 1 0.51981770 0.40511927 0.12228039 1 0.669023 0 0.297597 0.393044 0 0.940158 0 +H H78 1 0.09488413 0.37771979 0.51981485 1 0.668865 0 0.297556 0.393007 0 0.940212 0 +H H79 1 0.51981472 0.09488496 0.37771780 1 0.669167 0 0.297562 0.392964 0 0.940261 0 +H H80 1 0.09488213 0.51981721 0.12228043 1 0.669022 0 0.29756 0.392968 0 0.940272 0 +H H81 1 0.12228287 0.09488110 0.51981885 1 0.669643 0 0.297572 0.392998 0 0.940239 0 +H H82 1 0.98018141 0.09488019 0.12228371 1 0.66941 0 0.297596 0.393038 0 0.940188 0 +H H83 1 0.40511358 0.12228432 0.51981752 1 0.669517 0 0.297563 0.39302 0 0.940199 0 +H H84 1 0.37771817 0.09488244 0.98018521 1 0.669275 0 0.297602 0.393056 0 0.94015 0 +H H85 1 0.09488121 0.12227934 0.98018162 1 0.668988 0 0.297583 0.393023 0 0.940201 0 +H H86 1 0.12228078 0.40511544 0.98018516 1 0.669277 0 0.297562 0.39299 0 0.940221 0 +H H87 1 0.40511774 0.37771243 0.98018143 1 0.669502 0 0.297618 0.393034 0 0.940182 0 +H H88 1 0.51981647 0.37771989 0.40511551 1 0.668981 0 0.297566 0.392986 0 0.940241 0 +H H89 1 0.37771822 0.98018250 0.40512055 1 0.669042 0 0.297621 0.393077 0 0.940113 0 +H H90 1 0.12228303 0.51981507 0.40511807 1 0.66921 0 0.297564 0.392992 0 0.940236 0 +H H91 1 0.37771890 0.51981520 0.09488240 1 0.668891 0 0.297567 0.392979 0 0.940263 0 +H H92 1 0.51981839 0.12228434 0.09488207 1 0.669682 0 0.297609 0.393067 0 0.940135 0 +H H93 1 0.12228291 0.98018226 0.09488588 1 0.669557 0 0.297556 0.392995 0 0.940221 0 +H H94 1 0.98018232 0.37771761 0.09488248 1 0.669004 0 0.297589 0.393021 0 0.940204 0 +H H95 1 0.98018368 0.12228399 0.40511634 1 0.669253 0 0.297578 0.393062 0 0.940148 0 +H H96 1 0.59487921 0.48018324 0.62228178 1 0.66903 0 0.297586 0.39298 0 0.940238 0 +H H97 1 0.01981747 0.59488343 0.62228060 1 0.668986 0 0.297579 0.393006 0 0.940207 0 +H H98 1 0.59488277 0.01981609 0.87771747 1 0.669302 0 0.29757 0.392978 0 0.94026 0 +H H99 1 0.62228358 0.59488610 0.48018159 1 0.669576 0 0.297546 0.392964 0 0.94027 0 +H H100 1 0.90511840 0.01981846 0.62228095 1 0.669003 0 0.297598 0.39304 0 0.94018 0 +H H101 1 0.48018132 0.59488252 0.87771594 1 0.669641 0 0.297617 0.393089 0 0.940107 0 +H H102 1 0.90511550 0.62228321 0.48018331 1 0.669375 0 0.297619 0.393086 0 0.940098 0 +H H103 1 0.48018246 0.90511317 0.62228219 1 0.669202 0 0.297555 0.392936 0 0.940299 0 +H H104 1 0.90511201 0.48018336 0.87771773 1 0.669139 0 0.297545 0.392962 0 0.940257 0 +H H105 1 0.87771858 0.90511886 0.48018297 1 0.669013 0 0.297611 0.39307 0 0.940129 0 +H H106 1 0.01981700 0.90511855 0.87771689 1 0.669283 0 0.297601 0.393042 0 0.940168 0 +H H107 1 0.59487934 0.87771808 0.48018064 1 0.669065 0 0.29757 0.392981 0 0.940267 0 +H H108 1 0.62228390 0.90511691 0.01981600 1 0.669207 0 0.297583 0.393003 0 0.940218 0 +H H109 1 0.90512025 0.87771635 0.01982020 1 0.669036 0 0.297607 0.393028 0 0.940203 0 +H H110 1 0.87771824 0.59488208 0.01981788 1 0.668983 0 0.297591 0.393025 0 0.940199 0 +H H111 1 0.59488616 0.62228143 0.01981734 1 0.669295 0 0.297582 0.393028 0 0.940176 0 +H H112 1 0.48018194 0.62228129 0.59488326 1 0.66897 0 0.297594 0.393041 0 0.940173 0 +H H113 1 0.62228202 0.01981929 0.59488249 1 0.668997 0 0.29762 0.393094 0 0.940095 0 +H H114 1 0.87771538 0.48018367 0.59488131 1 0.669312 0 0.297569 0.392977 0 0.940257 0 +H H115 1 0.62227950 0.48018354 0.90511881 1 0.668985 0 0.297587 0.393016 0 0.940207 0 +H H116 1 0.48018611 0.87771806 0.90511548 1 0.669202 0 0.297573 0.39299 0 0.940223 0 +H H117 1 0.87771793 0.01981831 0.90511838 1 0.668999 0 0.297592 0.393041 0 0.940172 0 +H H118 1 0.01981974 0.62228418 0.90511995 1 0.6697 0 0.297584 0.392993 0 0.940245 0 +H H119 1 0.01981838 0.87771780 0.59488121 1 0.669016 0 0.297611 0.393059 0 0.94015 0 +C C120 1 0.30872564 0.48646864 0.22557234 1 0.805094 0 0.105886 0.171233 0 4.117034 0 +C C121 1 0.01352939 0.30872520 0.22557619 1 0.805431 0 0.10592 0.171249 0 4.117037 0 +C C122 1 0.30872841 0.01353619 0.27442599 1 0.805499 0 0.105935 0.17149 0 4.117933 0 +C C123 1 0.22557620 0.30872011 0.48646754 1 0.805339 0 0.105786 0.171189 0 4.117165 0 +C C124 1 0.19127275 0.01353230 0.22557836 1 0.805031 0 0.105985 0.171539 0 4.117268 0 +C C125 1 0.48647192 0.30872563 0.27441731 1 0.80494 0 0.105857 0.171121 0 4.116901 0 +C C126 1 0.19126709 0.22557350 0.48646442 1 0.804751 0 0.105929 0.171493 0 4.11702 0 +C C127 1 0.48647084 0.19127818 0.22557269 1 0.805503 0 0.105929 0.171352 0 4.117285 0 +C C128 1 0.19127404 0.48646527 0.27442208 1 0.801277 0 0.105835 0.171222 0 4.117328 0 +C C129 1 0.27442002 0.19127613 0.48647028 1 0.805346 0 0.105848 0.171183 0 4.117129 0 +C C130 1 0.01353358 0.19128010 0.27442100 1 0.805112 0 0.105802 0.171278 0 4.117359 0 +C C131 1 0.30872973 0.27442396 0.48646607 1 0.801437 0 0.105944 0.171467 0 4.117299 0 +C C132 1 0.22558135 0.19126812 0.01353012 1 0.805018 0 0.105955 0.171355 0 4.116846 0 +C C133 1 0.19127177 0.27442224 0.01353419 1 0.805415 0 0.105897 0.171281 0 4.117189 0 +C C134 1 0.27442633 0.30871364 0.01353022 1 0.801665 0 0.105924 0.171441 0 4.117656 0 +C C135 1 0.30872615 0.22557599 0.01353164 1 0.805858 0 0.105814 0.171224 0 4.117859 0 +C C136 1 0.48646680 0.22557219 0.30872550 1 0.801526 0 0.105877 0.171323 0 4.117094 0 +C C137 1 0.22557755 0.01353213 0.30872890 1 0.805146 0 0.105933 0.171287 0 4.116924 0 +C C138 1 0.27442273 0.48646745 0.30872566 1 0.805173 0 0.105882 0.171351 0 4.11718 0 +C C139 1 0.22557939 0.48646829 0.19127425 1 0.805475 0 0.105908 0.171423 0 4.117293 0 +C C140 1 0.48646680 0.27442247 0.19127059 1 0.805429 0 0.105918 0.171473 0 4.117355 0 +C C141 1 0.27442362 0.01353331 0.19128460 1 0.80176 0 0.105754 0.171089 0 4.117476 0 +C C142 1 0.01353132 0.22556815 0.19127118 1 0.805684 0 0.105882 0.171407 0 4.117433 0 +C C143 1 0.01353226 0.27441946 0.30872784 1 0.801317 0 0.10595 0.171426 0 4.11733 0 +C C144 1 0.69127276 0.51353193 0.77441971 1 0.805063 0 0.105857 0.17125 0 4.117324 0 +C C145 1 0.98647023 0.69127781 0.77442441 1 0.805662 0 0.105865 0.17127 0 4.117318 0 +C C146 1 0.69127548 0.98646926 0.72557278 1 0.805495 0 0.105952 0.17144 0 4.117259 0 +C C147 1 0.77442404 0.69128046 0.51353489 1 0.805266 0 0.105809 0.171156 0 4.11724 0 +C C148 1 0.80872626 0.98646705 0.77442224 1 0.80537 0 0.105916 0.171502 0 4.117497 0 +C C149 1 0.51353259 0.69127494 0.72557536 1 0.804969 0 0.105776 0.171157 0 4.117256 0 +C C150 1 0.80873193 0.77442829 0.51353251 1 0.805456 0 0.105982 0.171549 0 4.117208 0 +C C151 1 0.51353184 0.80872361 0.77442547 1 0.805765 0 0.105854 0.171148 0 4.117121 0 +C C152 1 0.80872071 0.51352858 0.72557059 1 0.801439 0 0.105881 0.171244 0 4.116881 0 +C C153 1 0.72557900 0.80872566 0.51353154 1 0.805094 0 0.105897 0.171236 0 4.117023 0 +C C154 1 0.98647275 0.80872474 0.72557716 1 0.805191 0 0.105885 0.171278 0 4.11723 0 +C C155 1 0.69127965 0.72557844 0.51353208 1 0.801695 0 0.105856 0.171357 0 4.117412 0 +C C156 1 0.77442682 0.80872391 0.98647109 1 0.805294 0 0.105915 0.171434 0 4.11715 0 +C C157 1 0.80872969 0.72557772 0.98646946 1 0.80528 0 0.105897 0.171325 0 4.117207 0 +C C158 1 0.72557817 0.69127717 0.98646733 1 0.805443 0 0.105824 0.171206 0 4.117277 0 +C C159 1 0.69127652 0.77442641 0.98646529 1 0.801563 0 0.105818 0.17123 0 4.117319 0 +C C160 1 0.51353038 0.77441862 0.69126839 1 0.805266 0 0.106027 0.171492 0 4.116896 0 +C C161 1 0.77442757 0.98646905 0.69127963 1 0.805394 0 0.105848 0.171217 0 4.117299 0 +C C162 1 0.72556835 0.51353190 0.69127799 1 0.805696 0 0.105866 0.171411 0 4.11754 0 +C C163 1 0.77441475 0.51353045 0.80872879 1 0.805463 0 0.105962 0.171415 0 4.11737 0 +C C164 1 0.51353038 0.72557200 0.80872391 1 0.801609 0 0.105876 0.171351 0 4.117307 0 +C C165 1 0.72558333 0.98647214 0.80872332 1 0.801193 0 0.105952 0.171324 0 4.117029 0 +C C166 1 0.98646647 0.77442266 0.80872088 1 0.801461 0 0.10575 0.171201 0 4.117553 0 +C C167 1 0.98647285 0.72557501 0.69126971 1 0.805678 0 0.106047 0.171532 0 4.117287 0 +C C168 1 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-0.283185 -0.427828 0 2.434291 0 +O O337 1 0.12012446 0.49433303 0.80375478 1 -1.170776 0 -0.283147 -0.427755 0 2.434328 0 +O O338 1 0.49433237 0.12012552 0.69624574 1 -1.170852 0 -0.283154 -0.427799 0 2.434492 0 +O O339 1 0.80375713 0.49433447 0.37987823 1 -1.170377 0 -0.283178 -0.427822 0 2.434123 0 +O O340 1 0.00566548 0.12012988 0.80375218 1 -1.170906 0 -0.283279 -0.428002 0 2.434308 0 +O O341 1 0.37987124 0.49433298 0.69624681 1 -1.170378 0 -0.283208 -0.427959 0 2.433995 0 +O O342 1 0.00566671 0.80375581 0.37987174 1 -1.171082 0 -0.283144 -0.427825 0 2.434544 0 +O O343 1 0.37987429 0.00566269 0.80375377 1 -1.170693 0 -0.283249 -0.427881 0 2.434406 0 +O O344 1 0.00566248 0.37987648 0.69624662 1 -1.170859 0 -0.283233 -0.427797 0 2.434493 0 +O O345 1 0.69624648 0.00566762 0.37987271 1 -1.170719 0 -0.28318 -0.427881 0 2.434454 0 +O O346 1 0.12012726 0.00566657 0.69624617 1 -1.170471 0 -0.283222 -0.427914 0 2.434232 0 +O O347 1 0.49433372 0.69624668 0.37987561 1 -1.170753 0 -0.283184 -0.427787 0 2.434407 0 +O O348 1 0.80375382 0.00566509 0.12012406 1 -1.170462 0 -0.2832 -0.427858 0 2.434321 0 +O O349 1 0.00566842 0.69624707 0.12012274 1 -1.170612 0 -0.283165 -0.427811 0 2.434212 0 +O O350 1 0.69625014 0.49433621 0.12012811 1 -1.170928 0 -0.283286 -0.427943 0 2.434399 0 +O O351 1 0.49433238 0.80375279 0.12013071 1 -1.171005 0 -0.283137 -0.427853 0 2.434585 0 +O O352 1 0.37987443 0.80375099 0.49433269 1 -1.170535 0 -0.283248 -0.427969 0 2.434159 0 +O O353 1 0.80375255 0.12013029 0.49433312 1 -1.170721 0 -0.283198 -0.4279 0 2.434584 0 +O O354 1 0.69624587 0.37987528 0.49433614 1 -1.170938 0 -0.283102 -0.427686 0 2.434608 0 +O O355 1 0.80375352 0.37987598 0.00566734 1 -1.170617 0 -0.283169 -0.427821 0 2.434249 0 +O O356 1 0.37987095 0.69624609 0.00566966 1 -1.170771 0 -0.283184 -0.42787 0 2.434554 0 +O O357 1 0.69624710 0.12012733 0.00566652 1 -1.170671 0 -0.28322 -0.427903 0 2.434352 0 +O O358 1 0.12012832 0.80375396 0.00566670 1 -1.170688 0 -0.283198 -0.427911 0 2.434375 0 +O O359 1 0.12012936 0.69624765 0.49433052 1 -1.170954 0 -0.283213 -0.427946 0 2.434554 0 diff --git a/qmof_database/relaxed_structures/qmof-031e1d8.cif b/qmof_database/relaxed_structures/qmof-031e1d8.cif new file mode 100644 index 0000000000000000000000000000000000000000..cac1d80ba540e8d9d16abc0aeb08f429ff01e527 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-031e1d8.cif @@ -0,0 +1,243 @@ +# generated using pymatgen +data_Zr3H26(C27O11)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 19.01518984 +_cell_length_b 19.01518583 +_cell_length_c 19.01517180 +_cell_angle_alpha 59.99997544 +_cell_angle_beta 60.00000896 +_cell_angle_gamma 59.99996714 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zr3H26(C27O11)2 +_chemical_formula_sum 'Zr6 H52 C108 O44' +_cell_volume 4861.67962630 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zr Zr0 1 0.90705833 0.40705780 0.59294218 1 2.633361 0 1.624547 2.371709 0 2.762186 0 +Zr Zr1 1 0.09294247 0.59294302 0.40705747 1 2.637223 0 1.624599 2.371752 0 2.762089 0 +Zr Zr2 1 0.09294440 0.40705649 0.59294412 1 2.637316 0 1.624602 2.371735 0 2.762169 0 +Zr Zr3 1 0.90705631 0.59294424 0.40705636 1 2.633322 0 1.624587 2.371718 0 2.762186 0 +Zr Zr4 1 0.90705752 0.59294327 0.59294316 1 2.637301 0 1.624586 2.37172 0 2.762168 0 +Zr Zr5 1 0.09294329 0.40705651 0.40705689 1 2.633332 0 1.624577 2.371709 0 2.762142 0 +H H6 1 0.92684202 0.42684251 0.71947505 1 0.616725 0 0.330931 0.422193 0 0.855793 0 +H H7 1 0.92684189 0.71947509 0.42684178 1 0.616055 0 0.330945 0.422236 0 0.855775 0 +H H8 1 0.21947493 0.42684187 0.42684174 1 0.616053 0 0.330966 0.422279 0 0.855734 0 +H H9 1 0.92684242 0.42684197 0.42684150 1 0.591097 0 0.33094 0.422211 0 0.85555 0 +H H10 1 0.32171350 0.38658492 0.17691582 1 0.090135 0 0.105246 0.112378 0 1.003316 0 +H H11 1 0.43666412 0.32000166 0.06347493 1 0.092388 0 0.11046 0.135717 0 0.979979 0 +H H12 1 0.31762576 0.61095997 0.18094686 1 0.055408 0 0.102885 0.095382 0 1.041026 0 +H H13 1 0.67691690 0.61478647 0.82171304 1 0.102132 0 0.10522 0.112316 0 1.003341 0 +H H14 1 0.56347714 0.67985879 0.93666504 1 0.090383 0 0.110455 0.135725 0 0.979966 0 +H H15 1 0.68094914 0.39046635 0.81762525 1 0.03858 0 0.102861 0.095351 0 1.041065 0 +H H16 1 0.88658460 0.82171443 0.61478454 1 0.070223 0 0.105255 0.112399 0 1.0033 0 +H H17 1 0.82000013 0.93666598 0.67985744 1 0.051582 0 0.110431 0.13435 0 0.981577 0 +H H18 1 0.11096035 0.81762744 0.39046537 1 0.076263 0 0.102867 0.095355 0 1.041074 0 +H H19 1 0.11478721 0.17691643 0.38658469 1 0.063845 0 0.10524 0.112344 0 1.003315 0 +H H20 1 0.17985889 0.06347810 0.31999904 1 0.050271 0 0.110464 0.134441 0 0.981555 0 +H H21 1 0.89046692 0.18094845 0.61095876 1 0.042552 0 0.102861 0.095334 0 1.041088 0 +H H22 1 0.32171231 0.17691626 0.61478686 1 0.102135 0 0.105245 0.112333 0 1.003304 0 +H H23 1 0.43666504 0.06347774 0.67985846 1 0.090378 0 0.11045 0.135737 0 0.979957 0 +H H24 1 0.31762629 0.18095016 0.39046509 1 0.038622 0 0.102863 0.095357 0 1.041072 0 +H H25 1 0.67691688 0.82171400 0.38658436 1 0.090124 0 0.105256 0.112377 0 1.003317 0 +H H26 1 0.56347845 0.93666682 0.31999839 1 0.092357 0 0.110443 0.135719 0 0.979931 0 +H H27 1 0.68094755 0.81762685 0.61095932 1 0.055443 0 0.102865 0.095357 0 1.041075 0 +H H28 1 0.11478603 0.38658342 0.82171338 1 0.070184 0 0.105233 0.112356 0 1.003317 0 +H H29 1 0.17985768 0.31999809 0.93666643 1 0.051548 0 0.110447 0.134396 0 0.981544 0 +H H30 1 0.89046747 0.61096022 0.81762531 1 0.07624 0 0.102875 0.095366 0 1.041044 0 +H H31 1 0.88658557 0.61478610 0.17691610 1 0.063878 0 0.105254 0.112373 0 1.003313 0 +H H32 1 0.82000169 0.67985920 0.06347585 1 0.050285 0 0.110465 0.134382 0 0.981525 0 +H H33 1 0.11095985 0.39046607 0.18094838 1 0.042527 0 0.102867 0.095342 0 1.041096 0 +H H34 1 0.11478623 0.82171425 0.17691661 1 0.102127 0 0.105216 0.112335 0 1.003347 0 +H H35 1 0.17986061 0.93666466 0.06347624 1 0.090356 0 0.110483 0.134535 0 0.981535 0 +H H36 1 0.89046590 0.81762753 0.18094949 1 0.038587 0 0.102849 0.095312 0 1.041071 0 +H H37 1 0.88658434 0.17691748 0.82171433 1 0.090073 0 0.105258 0.11238 0 1.003317 0 +H H38 1 0.82000120 0.06347695 0.93666460 1 0.092429 0 0.11042 0.135701 0 0.980011 0 +H H39 1 0.11095973 0.18094882 0.81762573 1 0.055306 0 0.102858 0.095359 0 1.041062 0 +H H40 1 0.32171514 0.61478527 0.38658280 1 0.070163 0 0.105234 0.112365 0 1.003357 0 +H H41 1 0.43666723 0.67985727 0.31999861 1 0.05157 0 0.110436 0.134368 0 0.981592 0 +H H42 1 0.31762704 0.39046560 0.61095873 1 0.076512 0 0.102862 0.095359 0 1.041084 0 +H H43 1 0.67691808 0.38658263 0.61478475 1 0.06387 0 0.10523 0.112356 0 1.003347 0 +H H44 1 0.56347746 0.31999925 0.67985783 1 0.050318 0 0.110443 0.134374 0 0.981565 0 +H H45 1 0.68094947 0.61095813 0.39046576 1 0.042543 0 0.102875 0.095384 0 1.041098 0 +H H46 1 0.62077670 0.31469054 0.87903584 1 0.588642 0 0.326965 0.353594 0 0.911244 0 +H H47 1 0.37903844 0.68549590 0.12077707 1 0.587693 0 0.326939 0.353493 0 0.91135 0 +H H48 1 0.81468999 0.12077583 0.68549718 1 0.587099 0 0.32697 0.353605 0 0.911141 0 +H H49 1 0.18549687 0.87903976 0.31468780 1 0.587129 0 0.326951 0.353519 0 0.911173 0 +H H50 1 0.62077711 0.87903925 0.68549626 1 0.587698 0 0.326934 0.353488 0 0.911347 0 +H H51 1 0.37903901 0.12077794 0.31468815 1 0.588669 0 0.326968 0.353586 0 0.911271 0 +H H52 1 0.18549731 0.31468890 0.12077622 1 0.58711 0 0.326963 0.353542 0 0.911222 0 +H H53 1 0.81469168 0.68549801 0.87903530 1 0.587031 0 0.326908 0.353448 0 0.911311 0 +H H54 1 0.18549859 0.12077632 0.87903632 1 0.587675 0 0.326922 0.353475 0 0.911399 0 +H H55 1 0.81469045 0.87903830 0.12077580 1 0.588671 0 0.326935 0.353511 0 0.911339 0 +H H56 1 0.62077842 0.68549529 0.31468777 1 0.587058 0 0.326974 0.353598 0 0.911146 0 +H H57 1 0.37903777 0.31469010 0.68549678 1 0.587075 0 0.326928 0.353449 0 0.911277 0 +C C58 1 0.76164458 0.50319313 0.73454551 1 1.535089 0 0.236453 0.646677 0 4.087681 0 +C C59 1 0.00061850 0.73454689 0.50319138 1 1.539532 0 0.23649 0.646758 0 4.087712 0 +C C60 1 0.23454603 0.50061774 0.26164387 1 1.533303 0 0.236481 0.646733 0 4.087607 0 +C C61 1 0.00319229 0.26164463 0.50061779 1 1.543606 0 0.236483 0.646758 0 4.08762 0 +C C62 1 0.00061622 0.26164535 0.73454636 1 1.533339 0 0.236503 0.646812 0 4.087711 0 +C C63 1 0.76164456 0.50061631 0.50319278 1 1.543454 0 0.236536 0.646841 0 4.08772 0 +C C64 1 0.00319341 0.73454711 0.26164412 1 1.535128 0 0.236418 0.646667 0 4.087716 0 +C C65 1 0.23454691 0.50319331 0.50061590 1 1.539327 0 0.236438 0.6467 0 4.087703 0 +C C66 1 0.00319275 0.50061834 0.73454518 1 1.53936 0 0.236479 0.646754 0 4.087666 0 +C C67 1 0.23454602 0.26164427 0.50319192 1 1.535178 0 0.236452 0.646669 0 4.087685 0 +C C68 1 0.00061837 0.50319162 0.26164458 1 1.543591 0 0.236488 0.646748 0 4.08777 0 +C C69 1 0.76164430 0.73454606 0.50061765 1 1.533309 0 0.236443 0.646663 0 4.08766 0 +C C70 1 0.35126906 0.43565018 0.14766174 1 -0.009656 0 -0.082544 -0.142046 0 3.920812 0 +C C71 1 0.42568286 0.43437396 0.07439142 1 0.00681 0 -0.003221 0.100147 0 4.062432 0 +C C72 1 0.46460855 0.37000324 0.03576259 1 0.0406 0 -0.108427 -0.27235 0 3.96637 0 +C C73 1 0.35023526 0.56339353 0.14866060 1 -0.017841 0 -0.091773 -0.152526 0 3.986343 0 +C C74 1 0.42435309 0.56472534 0.07570739 1 -0.011167 0 -0.014913 -0.031665 0 4.046331 0 +C C75 1 0.46372080 0.62966530 0.03664320 1 0.45341 0 0.084195 0.273155 0 4.091166 0 +C C76 1 0.64766223 0.56541943 0.85126818 1 0.01899 0 -0.08246 -0.14185 0 3.920675 0 +C C77 1 0.57439011 0.56555177 0.92568329 1 -0.004929 0 -0.003228 0.100087 0 4.062515 0 +C C78 1 0.53576467 0.62962534 0.96460788 1 0.038737 0 -0.108431 -0.272365 0 3.966348 0 +C C79 1 0.64866073 0.43771230 0.85023425 1 -0.060094 0 -0.091748 -0.152487 0 3.986377 0 +C C80 1 0.57570759 0.43521545 0.92435231 1 0.032471 0 -0.014931 -0.031719 0 4.046474 0 +C C81 1 0.53664395 0.36997164 0.96371901 1 0.450797 0 0.084205 0.273148 0 4.091243 0 +C C82 1 0.31379104 0.49963846 0.18410785 1 -0.018186 0 -0.022042 -0.035177 0 4.014922 0 +C C83 1 0.46288584 0.49983862 0.03744389 1 -0.082483 0 0.000708 0.006063 0 3.933109 0 +C C84 1 0.68410912 0.50246362 0.81378889 1 -0.036933 0 -0.022041 -0.035205 0 4.014909 0 +C C85 1 0.53744541 0.49983213 0.96288387 1 0.000561 0 0.000653 0.00599 0 3.933262 0 +C C86 1 0.93565084 0.85126893 0.56541823 1 -0.003637 0 -0.082508 -0.141945 0 3.920752 0 +C C87 1 0.93437450 0.92568372 0.56555055 1 -0.019085 0 -0.003229 0.100141 0 4.062162 0 +C C88 1 0.87000252 0.96460918 0.62962433 1 0.062135 0 -0.108414 -0.27109 0 3.966243 0 +C C89 1 0.06339417 0.85023613 0.43771036 1 -0.076438 0 -0.091796 -0.152574 0 3.986414 0 +C C90 1 0.06472503 0.92435413 0.43521409 1 0.04267 0 -0.014878 -0.031557 0 4.046356 0 +C C91 1 0.12966522 0.96372217 0.36996973 1 0.424668 0 0.084161 0.273157 0 4.090926 0 +C C92 1 0.06541987 0.14766246 0.43565013 1 0.018534 0 -0.082497 -0.141898 0 3.920789 0 +C C93 1 0.06555152 0.07439169 0.43437523 1 -0.018564 0 -0.003214 0.100255 0 4.062202 0 +C C94 1 0.12962559 0.03576572 0.37000165 1 0.044691 0 -0.10844 -0.271275 0 3.966312 0 +C C95 1 0.93771100 0.14866135 0.56339288 1 0.002551 0 -0.091793 -0.152518 0 3.986485 0 +C C96 1 0.93521554 0.07570847 0.56472348 1 0.043838 0 -0.014874 -0.031681 0 4.046526 0 +C C97 1 0.86997084 0.03664386 0.62966490 1 0.404888 0 0.084172 0.273156 0 4.090875 0 +C C98 1 0.99963906 0.81379086 0.50246105 1 0.018126 0 -0.022025 -0.035201 0 4.014961 0 +C C99 1 0.99983907 0.96288565 0.49983145 1 -0.021926 0 0.000679 0.00598 0 3.933307 0 +C C100 1 0.00246275 0.18410905 0.49963823 1 -0.038961 0 -0.022033 -0.03522 0 4.014942 0 +C C101 1 0.99983247 0.03744551 0.49983821 1 0.045352 0 0.000713 0.006036 0 3.933439 0 +C C102 1 0.35126740 0.14766256 0.56541947 1 0.01897 0 -0.082486 -0.14187 0 3.920686 0 +C C103 1 0.42568329 0.07439118 0.56555091 1 -0.004896 0 -0.003207 0.100086 0 4.062421 0 +C C104 1 0.46460877 0.03576489 0.62962509 1 0.038741 0 -0.108444 -0.27237 0 3.966359 0 +C C105 1 0.35023527 0.14866150 0.43771132 1 -0.060443 0 -0.091755 -0.152512 0 3.986464 0 +C C106 1 0.42435381 0.07570910 0.43521385 1 0.032659 0 -0.014907 -0.031715 0 4.046431 0 +C C107 1 0.46372217 0.03664540 0.36996966 1 0.450758 0 0.084256 0.273233 0 4.091172 0 +C C108 1 0.64766252 0.85126948 0.43565001 1 -0.009623 0 -0.082513 -0.142011 0 3.92078 0 +C C109 1 0.57439282 0.92568391 0.43437324 1 0.00695 0 -0.003253 0.10014 0 4.06236 0 +C C110 1 0.53576491 0.96460986 0.37000196 1 0.04047 0 -0.108409 -0.272364 0 3.96625 0 +C C111 1 0.64866094 0.85023579 0.56339314 1 -0.017842 0 -0.091805 -0.152588 0 3.986448 0 +C C112 1 0.57570807 0.92435385 0.56472444 1 -0.011209 0 -0.014882 -0.031578 0 4.046262 0 +C C113 1 0.53664408 0.96372192 0.62966454 1 0.453411 0 0.084168 0.273039 0 4.091356 0 +C C114 1 0.31378943 0.18410872 0.50246371 1 -0.036897 0 -0.022038 -0.035191 0 4.014967 0 +C C115 1 0.46288468 0.03744551 0.49983136 1 0.000675 0 0.000665 0.006037 0 3.933162 0 +C C116 1 0.68410927 0.81379105 0.49963807 1 -0.018214 0 -0.022052 -0.035173 0 4.014998 0 +C C117 1 0.53744543 0.96288568 0.49983775 1 -0.082494 0 0.000709 0.006045 0 3.933028 0 +C C118 1 0.06541891 0.43564923 0.85126918 1 -0.003627 0 -0.08249 -0.141914 0 3.920703 0 +C C119 1 0.06555044 0.43437448 0.92568386 1 -0.019094 0 -0.003242 0.100212 0 4.062016 0 +C C120 1 0.12962497 0.37000108 0.96460934 1 0.062067 0 -0.108431 -0.271215 0 3.966184 0 +C C121 1 0.93771252 0.56339363 0.85023434 1 -0.07657 0 -0.091808 -0.152549 0 3.986438 0 +C C122 1 0.93521491 0.56472451 0.92435306 1 0.042863 0 -0.014937 -0.031694 0 4.046526 0 +C C123 1 0.86997247 0.62966542 0.96371982 1 0.424533 0 0.084184 0.273181 0 4.090912 0 +C C124 1 0.93565090 0.56541956 0.14766204 1 0.018463 0 -0.082499 -0.141926 0 3.920732 0 +C C125 1 0.93437462 0.56555165 0.07439088 1 -0.018518 0 -0.003216 0.100202 0 4.062155 0 +C C126 1 0.87000369 0.62962550 0.03576313 1 0.044889 0 -0.108456 -0.271187 0 3.966327 0 +C C127 1 0.06339383 0.43771064 0.14866093 1 0.002551 0 -0.091756 -0.152467 0 3.986459 0 +C C128 1 0.06472482 0.43521419 0.07570796 1 0.043809 0 -0.014927 -0.031741 0 4.0465 0 +C C129 1 0.12966467 0.36996963 0.03664472 1 0.404946 0 0.084176 0.273213 0 4.090881 0 +C C130 1 0.00246305 0.49963829 0.81379026 1 0.018391 0 -0.022015 -0.035191 0 4.014939 0 +C C131 1 0.99983193 0.49983866 0.96288458 1 -0.022149 0 0.000714 0.005989 0 3.933308 0 +C C132 1 0.99963894 0.50246267 0.18410909 1 -0.038902 0 -0.022049 -0.035216 0 4.014981 0 +C C133 1 0.99983835 0.49983178 0.03744513 1 0.045389 0 0.000683 0.006037 0 3.933328 0 +C C134 1 0.06541987 0.85126906 0.14766282 1 0.019125 0 -0.082495 -0.141921 0 3.920745 0 +C C135 1 0.06555157 0.92568462 0.07438953 1 -0.005026 0 -0.00328 0.100181 0 4.062133 0 +C C136 1 0.12962658 0.96460924 0.03576257 1 0.038813 0 -0.108404 -0.271344 0 3.966405 0 +C C137 1 0.93771212 0.85023601 0.14866064 1 -0.06074 0 -0.091732 -0.152387 0 3.986326 0 +C C138 1 0.93521528 0.92435379 0.07570769 1 0.032661 0 -0.014951 -0.031792 0 4.046498 0 +C C139 1 0.86997160 0.96372129 0.03664371 1 0.450771 0 0.084243 0.273292 0 4.091184 0 +C C140 1 0.93565047 0.14766301 0.85126878 1 -0.00958 0 -0.082519 -0.14199 0 3.920775 0 +C C141 1 0.93437473 0.07439211 0.92568279 1 0.006648 0 -0.003178 0.100212 0 4.062463 0 +C C142 1 0.87000262 0.03576465 0.96460854 1 0.040694 0 -0.108434 -0.27242 0 3.966354 0 +C C143 1 0.06339327 0.14866170 0.85023485 1 -0.017774 0 -0.091734 -0.152456 0 3.98647 0 +C C144 1 0.06472592 0.07570839 0.92435205 1 -0.011129 0 -0.014941 -0.031755 0 4.046566 0 +C C145 1 0.12966640 0.03664247 0.96372036 1 0.453026 0 0.084164 0.273206 0 4.090935 0 +C C146 1 0.00246334 0.81379109 0.18410917 1 -0.03656 0 -0.021986 -0.035143 0 4.014938 0 +C C147 1 0.99983299 0.96288501 0.03744413 1 -0.077102 0 0.000709 0.005994 0 3.933365 0 +C C148 1 0.99963836 0.18410977 0.81379046 1 -0.018213 0 -0.022068 -0.035242 0 4.015054 0 +C C149 1 0.99983898 0.03744448 0.96288439 1 -0.004748 0 0.000698 0.006054 0 3.93324 0 +C C150 1 0.35126965 0.56541859 0.43564882 1 -0.003592 0 -0.082529 -0.142008 0 3.920828 0 +C C151 1 0.42568490 0.56555005 0.43437481 1 -0.019135 0 -0.003244 0.100193 0 4.06213 0 +C C152 1 0.46460953 0.62962410 0.37000138 1 0.062018 0 -0.10842 -0.271149 0 3.966214 0 +C C153 1 0.35023584 0.43771116 0.56339245 1 -0.076698 0 -0.091768 -0.152558 0 3.986495 0 +C C154 1 0.42435422 0.43521392 0.56472455 1 0.04254 0 -0.014897 -0.0317 0 4.046529 0 +C C155 1 0.46372096 0.36997051 0.62966453 1 0.424758 0 0.084199 0.273262 0 4.090816 0 +C C156 1 0.64766318 0.43564940 0.56541889 1 0.018501 0 -0.082505 -0.141933 0 3.920757 0 +C C157 1 0.57439141 0.43437483 0.56554993 1 -0.018518 0 -0.003224 0.100201 0 4.062114 0 +C C158 1 0.53576546 0.37000203 0.62962456 1 0.044563 0 -0.108431 -0.271192 0 3.966188 0 +C C159 1 0.64866255 0.56339181 0.43771015 1 0.002504 0 -0.091729 -0.152474 0 3.986537 0 +C C160 1 0.57570912 0.56472322 0.43521442 1 0.043678 0 -0.014939 -0.03182 0 4.046584 0 +C C161 1 0.53664473 0.62966315 0.36996963 1 0.405197 0 0.084227 0.273254 0 4.09086 0 +C C162 1 0.31379126 0.50246262 0.49963752 1 0.018385 0 -0.02202 -0.035112 0 4.014932 0 +C C163 1 0.46288472 0.49983100 0.49983895 1 0.054487 0 0.000707 0.006026 0 3.933312 0 +C C164 1 0.68410960 0.49963807 0.50246258 1 -0.038906 0 -0.022046 -0.035234 0 4.015123 0 +C C165 1 0.53744530 0.49983851 0.49983174 1 -0.031038 0 0.000698 0.006075 0 3.933305 0 +O O166 1 0.79217529 0.44356113 0.70363456 1 -1.182912 0 -0.356616 -0.621059 0 2.281242 0 +O O167 1 0.06063148 0.70363464 0.44355893 1 -1.187618 0 -0.356637 -0.621118 0 2.281214 0 +O O168 1 0.20363495 0.56063086 0.29217535 1 -1.181067 0 -0.356625 -0.621082 0 2.281185 0 +O O169 1 0.94355883 0.29217607 0.56063047 1 -1.190444 0 -0.35663 -0.621094 0 2.281188 0 +O O170 1 0.06063090 0.29217625 0.70363427 1 -1.181097 0 -0.356666 -0.621171 0 2.281122 0 +O O171 1 0.79217700 0.56062946 0.44355885 1 -1.190389 0 -0.356646 -0.621131 0 2.281137 0 +O O172 1 0.94356022 0.70363528 0.29217586 1 -1.182869 0 -0.356599 -0.621044 0 2.281165 0 +O O173 1 0.20363483 0.44355992 0.56062973 1 -1.187572 0 -0.356631 -0.621113 0 2.281195 0 +O O174 1 0.94356050 0.56063066 0.70363426 1 -1.187598 0 -0.356653 -0.621118 0 2.281268 0 +O O175 1 0.20363524 0.29217601 0.44355934 1 -1.182929 0 -0.356615 -0.621054 0 2.281249 0 +O O176 1 0.06062995 0.44355877 0.29217627 1 -1.190437 0 -0.35664 -0.621113 0 2.281241 0 +O O177 1 0.79217613 0.70363537 0.56063004 1 -1.181074 0 -0.356631 -0.621064 0 2.281213 0 +O O178 1 0.20368686 0.29281238 0.56274388 1 -1.179649 0 -0.359972 -0.625355 0 2.284797 0 +O O179 1 0.94075870 0.56274299 0.29281200 1 -1.184658 0 -0.359942 -0.625339 0 2.284955 0 +O O180 1 0.79281198 0.70368647 0.44075846 1 -1.180775 0 -0.359946 -0.625338 0 2.284828 0 +O O181 1 0.06274377 0.44075846 0.70368598 1 -1.181546 0 -0.359931 -0.625352 0 2.284868 0 +O O182 1 0.94075814 0.29281153 0.70368805 1 -1.180815 0 -0.359961 -0.62536 0 2.285005 0 +O O183 1 0.20368763 0.56274394 0.44075776 1 -1.181496 0 -0.359928 -0.625359 0 2.284904 0 +O O184 1 0.06274342 0.70368828 0.29281188 1 -1.179675 0 -0.35998 -0.625379 0 2.284925 0 +O O185 1 0.79281232 0.44075781 0.56274244 1 -1.18462 0 -0.359966 -0.625379 0 2.284976 0 +O O186 1 0.06274342 0.29281216 0.44075799 1 -1.184684 0 -0.359951 -0.625375 0 2.284893 0 +O O187 1 0.79281278 0.56274395 0.70368733 1 -1.179628 0 -0.359962 -0.625339 0 2.284802 0 +O O188 1 0.94075905 0.70368750 0.56274243 1 -1.181576 0 -0.359993 -0.625391 0 2.284869 0 +O O189 1 0.20368710 0.44075773 0.29281178 1 -1.180775 0 -0.359969 -0.625377 0 2.28482 0 +O O190 1 0.94765374 0.44765329 0.44765287 1 -1.221115 0 -0.694861 -1.065624 0 2.360845 0 +O O191 1 0.15704119 0.44765319 0.44765306 1 -1.247684 0 -0.694931 -1.065676 0 2.361174 0 +O O192 1 0.94765373 0.65704079 0.44765313 1 -1.247708 0 -0.694875 -1.065626 0 2.361062 0 +O O193 1 0.94765396 0.44765342 0.65704040 1 -1.248371 0 -0.694856 -1.065618 0 2.361108 0 +O O194 1 0.03858516 0.53858458 0.53858432 1 -1.201051 0 -0.791766 -1.147333 0 2.127127 0 +O O195 1 0.88424683 0.53858515 0.53858407 1 -1.194996 0 -0.791714 -1.147318 0 2.127102 0 +O O196 1 0.03858432 0.53858486 0.38424656 1 -1.195008 0 -0.791718 -1.147295 0 2.127013 0 +O O197 1 0.03858502 0.38424665 0.53858481 1 -1.195011 0 -0.791717 -1.14725 0 2.126997 0 +O O198 1 0.57038369 0.30662474 0.92989446 1 -1.103449 0 -0.354488 -0.431858 0 2.24887 0 +O O199 1 0.42989694 0.69309636 0.07038398 1 -1.104239 0 -0.354464 -0.431778 0 2.248981 0 +O O200 1 0.80662416 0.07038485 0.69309554 1 -1.105789 0 -0.35448 -0.431824 0 2.248763 0 +O O201 1 0.19309632 0.92989836 0.30662187 1 -1.107257 0 -0.354448 -0.431741 0 2.24879 0 +O O202 1 0.57038477 0.92989761 0.69309551 1 -1.104246 0 -0.354419 -0.431695 0 2.249032 0 +O O203 1 0.42989770 0.07038594 0.30662250 1 -1.103446 0 -0.354556 -0.431917 0 2.248961 0 +O O204 1 0.19309560 0.30662288 0.07038482 1 -1.105818 0 -0.354471 -0.431773 0 2.248821 0 +O O205 1 0.80662538 0.69309812 0.92989430 1 -1.107136 0 -0.354399 -0.431658 0 2.248847 0 +O O206 1 0.19309860 0.07038368 0.92989361 1 -1.10391 0 -0.354443 -0.431712 0 2.248927 0 +O O207 1 0.80662457 0.92989696 0.07038404 1 -1.103415 0 -0.354491 -0.431848 0 2.249023 0 +O O208 1 0.57038680 0.69309418 0.30662204 1 -1.105741 0 -0.354526 -0.431861 0 2.248778 0 +O O209 1 0.42989672 0.30662349 0.69309593 1 -1.107188 0 -0.354432 -0.431685 0 2.248838 0 diff --git a/qmof_database/relaxed_structures/qmof-05752ab.cif b/qmof_database/relaxed_structures/qmof-05752ab.cif new file mode 100644 index 0000000000000000000000000000000000000000..862dc990106f6804d725232d388317a035fb32b1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-05752ab.cif @@ -0,0 +1,115 @@ +# generated using pymatgen +data_CdH5C5N2ClO3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.02407808 +_cell_length_b 9.99249309 +_cell_length_c 12.97544850 +_cell_angle_alpha 89.99954037 +_cell_angle_beta 90.00023637 +_cell_angle_gamma 92.72188485 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH5C5N2ClO3 +_chemical_formula_sum 'Cd4 H20 C20 N8 Cl4 O12' +_cell_volume 780.18318004 +_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 0.60920900 0.68792101 0.49680519 1 0 1.146256 0 1.719029 0 0 0.964571 0 2.163696 0 0 1.019287 0 2.11284 0 0 0.730986 0.924386 0 2.19911 0 +Cd Cd1 1 0.39078675 0.81207577 0.99680736 1 0 1.146251 0 1.71899 0 0 0.964564 0 2.163687 0 0 1.019291 0 2.112811 0 0 0.73099 0.924379 0 2.199104 0 +Cd Cd2 1 0.39079053 0.31207796 0.50319436 1 0 1.146198 0 1.719081 0 0 0.96449 0 2.163785 0 0 1.019205 0 2.112925 0 0 0.730958 0.924301 0 2.199203 0 +Cd Cd3 1 0.60920268 0.18792117 0.00319142 1 0 1.14623 0 1.71901 0 0 0.964552 0 2.163669 0 0 1.019272 0 2.112806 0 0 0.731003 0.924365 0 2.199088 0 +H H4 1 0.01990681 0.15024905 0.34899173 1 0 0.098334 0 0.938963 0 0 0.103727 0 1.004825 0 0 0.106802 0 1.001215 0 0 0.11671 0.101375 0 1.007535 0 +H H5 1 0.98009211 0.34976458 0.84897938 1 0 0.098229 0 0.939097 0 0 0.103713 0 1.004899 0 0 0.106813 0 1.001261 0 0 0.11667 0.101362 0 1.007606 0 +H H6 1 0.98007079 0.84974485 0.65101475 1 0 0.098252 0 0.939187 0 0 0.103696 0 1.005031 0 0 0.106849 0 1.001325 0 0 0.116714 0.101346 0 1.007737 0 +H H7 1 0.01992819 0.65024648 0.15101785 1 0 0.098289 0 0.939109 0 0 0.103768 0 1.004934 0 0 0.106917 0 1.001232 0 0 0.116721 0.101418 0 1.007642 0 +H H8 1 0.94216882 0.91951366 0.27270773 1 0 0.125762 0 0.949671 0 0 0.130988 0 1.013119 0 0 0.13461 0 1.012559 0 0 0.107829 0.128251 0 1.013915 0 +H H9 1 0.05782991 0.58050647 0.77270682 1 0 0.125767 0 0.949768 0 0 0.131005 0 1.01321 0 0 0.134628 0 1.012642 0 0 0.107843 0.12826 0 1.014028 0 +H H10 1 0.05780553 0.08048123 0.72729182 1 0 0.125801 0 0.949876 0 0 0.131 0 1.013347 0 0 0.134627 0 1.012769 0 0 0.107826 0.128261 0 1.014145 0 +H H11 1 0.94219717 0.41950662 0.22729504 1 0 0.125815 0 0.949856 0 0 0.131006 0 1.013314 0 0 0.134629 0 1.012748 0 0 0.10784 0.128269 0 1.014112 0 +H H12 1 0.18299720 0.73401276 0.33413281 1 0 0.088787 0 0.921954 0 0 0.095529 0 0.986148 0 0 0.097511 0 0.98359 0 0 0.121416 0.094004 0 0.988148 0 +H H13 1 0.81698652 0.76599868 0.83413376 1 0 0.088753 0 0.921818 0 0 0.09547 0 0.986058 0 0 0.097454 0 0.983493 0 0 0.121435 0.093945 0 0.988054 0 +H H14 1 0.81697658 0.26597411 0.66586366 1 0 0.088751 0 0.922046 0 0 0.095499 0 0.986213 0 0 0.09749 0 0.983644 0 0 0.121452 0.093969 0 0.988208 0 +H H15 1 0.18303558 0.23401439 0.16586270 1 0 0.088726 0 0.922003 0 0 0.09551 0 0.986148 0 0 0.097491 0 0.983597 0 0 0.121441 0.093981 0 0.988142 0 +H H16 1 0.46038661 0.56161098 0.68203988 1 0 0.40421 0 0.896896 0 0 0.37396 0 0.96604 0 0 0.384079 0 0.951572 0 0 0.262709 0.366501 0 0.97675 0 +H H17 1 0.53961967 0.93838607 0.18204375 1 0 0.4042 0 0.896887 0 0 0.373947 0 0.966051 0 0 0.384065 0 0.951583 0 0 0.262733 0.366489 0 0.976758 0 +H H18 1 0.53962197 0.43837500 0.31795735 1 0 0.404144 0 0.896945 0 0 0.373919 0 0.966081 0 0 0.384041 0 0.951612 0 0 0.2627 0.366454 0 0.976802 0 +H H19 1 0.46038159 0.06161392 0.81795734 1 0 0.404143 0 0.897031 0 0 0.373925 0 0.966104 0 0 0.384045 0 0.951636 0 0 0.262686 0.366461 0 0.97682 0 +H H20 1 0.44372742 0.71665571 0.70992359 1 0 0.398436 0 0.912978 0 0 0.366605 0 0.980773 0 0 0.377149 0 0.965545 0 0 0.255281 0.359016 0 0.991768 0 +H H21 1 0.55626082 0.78334099 0.20992305 1 0 0.398446 0 0.91295 0 0 0.366595 0 0.980785 0 0 0.377141 0 0.965551 0 0 0.255301 0.359006 0 0.991778 0 +H H22 1 0.55629997 0.28331431 0.29007133 1 0 0.398417 0 0.912923 0 0 0.366578 0 0.980742 0 0 0.37713 0 0.965503 0 0 0.255263 0.358986 0 0.991739 0 +H H23 1 0.44371104 0.21666591 0.79007110 1 0 0.398481 0 0.912864 0 0 0.366656 0 0.980647 0 0 0.377206 0 0.965408 0 0 0.255329 0.359065 0 0.991644 0 +C C24 1 0.40677256 0.98639084 0.46325071 1 0 0.315713 0 3.759772 0 0 0.292146 0 4.013704 0 0 0.3055 0 4.029011 0 0 0.25483 0.283146 0 4.003278 0 +C C25 1 0.59322631 0.51360730 0.96325125 1 0 0.315791 0 3.759634 0 0 0.292243 0 4.01355 0 0 0.305598 0 4.028852 0 0 0.254839 0.283241 0 4.003125 0 +C C26 1 0.59319776 0.01359402 0.53674575 1 0 0.315435 0 3.759618 0 0 0.291913 0 4.013503 0 0 0.305262 0 4.028808 0 0 0.254853 0.282906 0 4.003082 0 +C C27 1 0.40681031 0.48639981 0.03674445 1 0 0.315427 0 3.759559 0 0 0.291933 0 4.013435 0 0 0.305282 0 4.028738 0 0 0.25486 0.28293 0 4.00301 0 +C C28 1 0.11835787 0.06540882 0.36924804 1 0 0.198593 0 3.626808 0 0 0.162848 0 3.882498 0 0 0.173668 0 3.897625 0 0 0.072043 0.156036 0 3.871745 0 +C C29 1 0.88163955 0.43460459 0.86923806 1 0 0.198609 0 3.626808 0 0 0.162739 0 3.882633 0 0 0.173539 0 3.897751 0 0 0.072039 0.155929 0 3.871876 0 +C C30 1 0.88162297 0.93458409 0.63076076 1 0 0.198646 0 3.626788 0 0 0.162797 0 3.882529 0 0 0.173561 0 3.897638 0 0 0.071981 0.155985 0 3.871773 0 +C C31 1 0.11838442 0.56541149 0.13076303 1 0 0.19859 0 3.626497 0 0 0.162672 0 3.882342 0 0 0.173446 0 3.897443 0 0 0.071999 0.155859 0 3.871591 0 +C C32 1 0.07478324 0.93835427 0.32835270 1 0 -0.14112 0 3.639516 0 0 -0.155436 0 3.896415 0 0 -0.166763 0 3.91608 0 0 -0.068858 -0.147997 0 3.883092 0 +C C33 1 0.92521247 0.56166327 0.82834895 1 0 -0.141154 0 3.639661 0 0 -0.155483 0 3.896648 0 0 -0.166806 0 3.916322 0 0 -0.068854 -0.148048 0 3.883323 0 +C C34 1 0.92520265 0.06163965 0.67164916 1 0 -0.141125 0 3.639823 0 0 -0.155427 0 3.896714 0 0 -0.166757 0 3.916409 0 0 -0.06881 -0.147985 0 3.883381 0 +C C35 1 0.07480810 0.43835180 0.17165907 1 0 -0.141172 0 3.639488 0 0 -0.155412 0 3.896412 0 0 -0.166743 0 3.916107 0 0 -0.068875 -0.147975 0 3.883096 0 +C C36 1 0.20821032 0.83662998 0.36135778 1 0 0.232872 0 3.644161 0 0 0.194638 0 3.907478 0 0 0.207831 0 3.919231 0 0 0.083782 0.185981 0 3.899424 0 +C C37 1 0.79178005 0.66337820 0.86135932 1 0 0.233107 0 3.643997 0 0 0.194901 0 3.907322 0 0 0.208098 0 3.919072 0 0 0.083779 0.186246 0 3.899264 0 +C C38 1 0.79177356 0.16335893 0.63864023 1 0 0.232825 0 3.644198 0 0 0.194628 0 3.907453 0 0 0.207817 0 3.919216 0 0 0.083699 0.18598 0 3.899387 0 +C C39 1 0.20823194 0.33663284 0.13863869 1 0 0.232917 0 3.644068 0 0 0.194661 0 3.907355 0 0 0.207849 0 3.919118 0 0 0.083769 0.186015 0 3.899288 0 +C C40 1 0.08022527 0.56381695 0.50205729 1 0 0.546122 0 3.911888 0 0 0.498296 0 4.206712 0 0 0.528982 0 4.199975 0 0 0.1986 0.477193 0 4.210567 0 +C C41 1 0.91976539 0.93619291 0.00205420 1 0 0.546065 0 3.911702 0 0 0.498106 0 4.206738 0 0 0.52879 0 4.199999 0 0 0.198467 0.477003 0 4.210587 0 +C C42 1 0.91977539 0.43622209 0.49794765 1 0 0.545731 0 3.912426 0 0 0.497772 0 4.207379 0 0 0.528453 0 4.200665 0 0 0.198332 0.476668 0 4.211226 0 +C C43 1 0.08021953 0.06378698 0.99795305 1 0 0.545789 0 3.912246 0 0 0.497905 0 4.207166 0 0 0.528589 0 4.200438 0 0 0.198381 0.476801 0 4.211006 0 +N N44 1 0.37381353 0.86078370 0.42878444 1 0 -0.384927 0 3.187211 0 0 -0.322636 0 3.452579 0 0 -0.343211 0 3.466152 0 0 -0.309683 -0.308726 0 3.44345 0 +N N45 1 0.62618201 0.63921879 0.92878888 1 0 -0.385066 0 3.187072 0 0 -0.32276 0 3.452418 0 0 -0.343335 0 3.465987 0 0 -0.309675 -0.308848 0 3.443289 0 +N N46 1 0.62616399 0.13920920 0.57120972 1 0 -0.384674 0 3.186787 0 0 -0.32239 0 3.452121 0 0 -0.342965 0 3.465699 0 0 -0.309561 -0.308477 0 3.442988 0 +N N47 1 0.37384291 0.36078728 0.07120835 1 0 -0.384765 0 3.18693 0 0 -0.322486 0 3.452279 0 0 -0.34306 0 3.465858 0 0 -0.309613 -0.308573 0 3.443144 0 +N N48 1 0.28449259 0.08942405 0.43690898 1 0 -0.373991 0 3.171297 0 0 -0.30865 0 3.432125 0 0 -0.329759 0 3.448883 0 0 -0.310238 -0.294171 0 3.420259 0 +N N49 1 0.71551312 0.41058068 0.93690346 1 0 -0.37401 0 3.171288 0 0 -0.308679 0 3.432193 0 0 -0.329789 0 3.448964 0 0 -0.31022 -0.294198 0 3.420327 0 +N N50 1 0.71549109 0.91056185 0.56309211 1 0 -0.374063 0 3.171352 0 0 -0.308701 0 3.432192 0 0 -0.329818 0 3.448981 0 0 -0.310317 -0.29422 0 3.420329 0 +N N51 1 0.28451576 0.58943442 0.06309532 1 0 -0.374005 0 3.171165 0 0 -0.30868 0 3.432086 0 0 -0.329794 0 3.448869 0 0 -0.310343 -0.294197 0 3.420222 0 +Cl Cl52 1 0.69432465 0.63671318 0.30036983 1 0 -0.616995 0 0.859635 0 0 -0.552873 0 1.098938 0 0 -0.571261 0 1.078265 0 0 -0.289614 -0.539005 0 1.113548 0 +Cl Cl53 1 0.30566398 0.86327758 0.80037229 1 0 -0.616978 0 0.859621 0 0 -0.552894 0 1.098944 0 0 -0.571278 0 1.078274 0 0 -0.289604 -0.539026 0 1.113553 0 +Cl Cl54 1 0.30565772 0.36327772 0.69962201 1 0 -0.616993 0 0.859734 0 0 -0.552919 0 1.099079 0 0 -0.571302 0 1.078401 0 0 -0.289607 -0.539053 0 1.113689 0 +Cl Cl55 1 0.69433874 0.13671940 0.19962032 1 0 -0.617007 0 0.859778 0 0 -0.552918 0 1.099132 0 0 -0.571303 0 1.07845 0 0 -0.289607 -0.539051 0 1.113742 0 +O O56 1 0.00083243 0.67475107 0.52327695 1 0 -0.591977 0 2.068431 0 0 -0.53899 0 2.320263 0 0 -0.565402 0 2.312824 0 0 -0.315615 -0.520444 0 2.324497 0 +O O57 1 0.99918274 0.82525065 0.02327855 1 0 -0.592111 0 2.068061 0 0 -0.539032 0 2.319859 0 0 -0.565489 0 2.312501 0 0 -0.315603 -0.520471 0 2.324075 0 +O O58 1 0.99917950 0.32528301 0.47672645 1 0 -0.591829 0 2.068486 0 0 -0.538764 0 2.320317 0 0 -0.565185 0 2.3129 0 0 -0.315425 -0.520206 0 2.324526 0 +O O59 1 0.00081525 0.17472629 0.97672717 1 0 -0.591894 0 2.068458 0 0 -0.538846 0 2.320229 0 0 -0.56528 0 2.31284 0 0 -0.315463 -0.520287 0 2.324446 0 +O O60 1 0.28354197 0.54458476 0.48244898 1 0 -0.630908 0 2.168196 0 0 -0.552894 0 2.425139 0 0 -0.58419 0 2.41664 0 0 -0.322796 -0.530203 0 2.429526 0 +O O61 1 0.71646411 0.95541922 0.98245936 1 0 -0.630666 0 2.168425 0 0 -0.55266 0 2.425459 0 0 -0.583937 0 2.416957 0 0 -0.322679 -0.52999 0 2.429888 0 +O O62 1 0.71645585 0.45543725 0.51753978 1 0 -0.63064 0 2.168484 0 0 -0.552588 0 2.425504 0 0 -0.583883 0 2.417016 0 0 -0.322711 -0.529912 0 2.429921 0 +O O63 1 0.28353811 0.04457075 0.01753633 1 0 -0.630675 0 2.168482 0 0 -0.552604 0 2.425376 0 0 -0.583884 0 2.416876 0 0 -0.322715 -0.529945 0 2.429828 0 +O O64 1 0.53259055 0.65169486 0.67180419 1 0 -0.815063 0 1.947892 0 0 -0.751687 0 2.13567 0 0 -0.774702 0 2.105585 0 0 -0.58738 -0.735193 0 2.157217 0 +O O65 1 0.46740936 0.84830728 0.17180616 1 0 -0.815068 0 1.947847 0 0 -0.751667 0 2.135646 0 0 -0.774689 0 2.105575 0 0 -0.587425 -0.735173 0 2.157191 0 +O O66 1 0.46742543 0.34827812 0.32820923 1 0 -0.814976 0 1.947835 0 0 -0.751688 0 2.135686 0 0 -0.774676 0 2.105515 0 0 -0.587373 -0.735185 0 2.157239 0 +O O67 1 0.53258444 0.15170470 0.82819878 1 0 -0.815057 0 1.947935 0 0 -0.751711 0 2.13557 0 0 -0.774735 0 2.10549 0 0 -0.587424 -0.735211 0 2.157122 0 diff --git a/qmof_database/relaxed_structures/qmof-0595b93.cif b/qmof_database/relaxed_structures/qmof-0595b93.cif new file mode 100644 index 0000000000000000000000000000000000000000..7dfaedffec082201dc88fa12d385d326a5d021e7 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-0595b93.cif @@ -0,0 +1,123 @@ +# generated using pymatgen +data_GdH6(CO3)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.23759906 +_cell_length_b 9.94470063 +_cell_length_c 11.24057318 +_cell_angle_alpha 114.41006267 +_cell_angle_beta 90.00002951 +_cell_angle_gamma 89.99998665 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural GdH6(CO3)3 +_chemical_formula_sum 'Gd4 H24 C12 O36' +_cell_volume 940.31251668 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Gd Gd0 1 0.04218970 0.16239029 0.80303354 1 0 2.160232 0 1.738937 0 0 2.067131 0 2.082858 0 0 2.115939 0 2.035911 0 0 1.421985 2.028244 0 2.121179 0 +Gd Gd1 1 0.54219392 0.33761406 0.19697112 1 0 2.16027 0 1.739092 0 0 2.067094 0 2.083102 0 0 2.115864 0 2.036231 0 0 1.421952 2.028227 0 2.121406 0 +Gd Gd2 1 0.95780834 0.83760178 0.19696399 1 0 2.160141 0 1.739252 0 0 2.067112 0 2.08306 0 0 2.11589 0 2.036177 0 0 1.421928 2.028101 0 2.121561 0 +Gd Gd3 1 0.45781062 0.66239895 0.80304127 1 0 2.160125 0 1.739094 0 0 2.067254 0 2.082693 0 0 2.116023 0 2.035805 0 0 1.42201 2.028239 0 2.121204 0 +H H4 1 0.32458453 0.01283433 0.78968002 1 0 0.437904 0 0.853999 0 0 0.412743 0 0.907252 0 0 0.423153 0 0.8919 0 0 0.308929 0.405271 0 0.918269 0 +H H5 1 0.82458762 0.48715908 0.21030651 1 0 0.43801 0 0.853851 0 0 0.412794 0 0.907213 0 0 0.423206 0 0.891854 0 0 0.308908 0.405313 0 0.91825 0 +H H6 1 0.67542867 0.98716222 0.21030938 1 0 0.438041 0 0.853807 0 0 0.412852 0 0.907115 0 0 0.423264 0 0.891758 0 0 0.308965 0.405374 0 0.918147 0 +H H7 1 0.17542557 0.51283086 0.78967778 1 0 0.43804 0 0.853795 0 0 0.412844 0 0.907121 0 0 0.423255 0 0.891765 0 0 0.308947 0.405365 0 0.918154 0 +H H8 1 0.36613861 0.18484302 0.88186645 1 0 0.447677 0 0.850911 0 0 0.417512 0 0.911439 0 0 0.429278 0 0.894319 0 0 0.303917 0.409248 0 0.923405 0 +H H9 1 0.86613630 0.31514373 0.11812387 1 0 0.447624 0 0.850989 0 0 0.417547 0 0.911379 0 0 0.429266 0 0.894324 0 0 0.303956 0.409294 0 0.92333 0 +H H10 1 0.63386484 0.81515130 0.11812480 1 0 0.447616 0 0.850986 0 0 0.417528 0 0.911397 0 0 0.429256 0 0.894331 0 0 0.303953 0.409262 0 0.923367 0 +H H11 1 0.13386283 0.68484062 0.88186991 1 0 0.447632 0 0.85098 0 0 0.417545 0 0.911396 0 0 0.429268 0 0.894333 0 0 0.303912 0.409289 0 0.923354 0 +H H12 1 0.77748130 0.95478141 0.74917728 1 0 0.453186 0 0.794411 0 0 0.434845 0 0.84742 0 0 0.443827 0 0.834304 0 0 0.332623 0.428279 0 0.857059 0 +H H13 1 0.27748984 0.54521493 0.25082003 1 0 0.453175 0 0.79438 0 0 0.434828 0 0.847441 0 0 0.44381 0 0.834324 0 0 0.332629 0.428263 0 0.857078 0 +H H14 1 0.22250051 0.04520845 0.25081944 1 0 0.453249 0 0.794212 0 0 0.434912 0 0.847308 0 0 0.443895 0 0.83419 0 0 0.33267 0.428347 0 0.856947 0 +H H15 1 0.72251362 0.45478710 0.74917939 1 0 0.453231 0 0.79433 0 0 0.434884 0 0.84737 0 0 0.443869 0 0.834248 0 0 0.332628 0.428314 0 0.857014 0 +H H16 1 0.74856592 0.09698069 0.87252648 1 0 0.439213 0 0.855801 0 0 0.409531 0 0.916831 0 0 0.420555 0 0.900713 0 0 0.305221 0.40169 0 0.928275 0 +H H17 1 0.24856673 0.40301709 0.12746963 1 0 0.439149 0 0.855884 0 0 0.40946 0 0.916938 0 0 0.420484 0 0.90082 0 0 0.305194 0.401621 0 0.92838 0 +H H18 1 0.25143754 0.90301693 0.12746865 1 0 0.439192 0 0.855806 0 0 0.409516 0 0.916852 0 0 0.420539 0 0.900737 0 0 0.305227 0.401668 0 0.928311 0 +H H19 1 0.75143781 0.59697940 0.87252953 1 0 0.439209 0 0.855789 0 0 0.409497 0 0.916896 0 0 0.420522 0 0.900776 0 0 0.305206 0.401651 0 0.928349 0 +H H20 1 0.29362838 0.33070507 0.75159343 1 0 0.446609 0 0.848149 0 0 0.415686 0 0.911306 0 0 0.427228 0 0.894268 0 0 0.31236 0.407451 0 0.923471 0 +H H21 1 0.79363158 0.16929053 0.24839745 1 0 0.446662 0 0.848061 0 0 0.415741 0 0.911226 0 0 0.427285 0 0.894186 0 0 0.312352 0.407503 0 0.923398 0 +H H22 1 0.70637291 0.66928926 0.24839781 1 0 0.446592 0 0.848175 0 0 0.415657 0 0.911358 0 0 0.427202 0 0.894316 0 0 0.31229 0.407415 0 0.923536 0 +H H23 1 0.20637404 0.83070601 0.75159284 1 0 0.446621 0 0.848131 0 0 0.415694 0 0.911296 0 0 0.427236 0 0.894258 0 0 0.312348 0.407459 0 0.923459 0 +H H24 1 0.20184477 0.29741854 0.62571643 1 0 0.457658 0 0.782696 0 0 0.439538 0 0.833425 0 0 0.448505 0 0.823345 0 0 0.340828 0.432943 0 0.840902 0 +H H25 1 0.70184369 0.20258368 0.37427684 1 0 0.457704 0 0.782701 0 0 0.439463 0 0.833638 0 0 0.448432 0 0.823554 0 0 0.340737 0.432871 0 0.841111 0 +H H26 1 0.79816194 0.70257911 0.37427515 1 0 0.457746 0 0.782668 0 0 0.439484 0 0.833635 0 0 0.448453 0 0.823552 0 0 0.340763 0.432886 0 0.841108 0 +H H27 1 0.29815977 0.79741506 0.62571514 1 0 0.457661 0 0.782678 0 0 0.439558 0 0.83339 0 0 0.448524 0 0.82331 0 0 0.340833 0.432957 0 0.84087 0 +C C28 1 0.97437765 0.07368304 0.05356769 1 0 0.588844 0 3.870057 0 0 0.539476 0 4.174848 0 0 0.570499 0 4.16389 0 0 0.236132 0.518451 0 4.181289 0 +C C29 1 0.47437668 0.42631149 0.94641844 1 0 0.588918 0 3.869976 0 0 0.539438 0 4.17492 0 0 0.57046 0 4.163963 0 0 0.236196 0.518408 0 4.181358 0 +C C30 1 0.02562148 0.92630023 0.94642036 1 0 0.588904 0 3.870286 0 0 0.539562 0 4.175 0 0 0.570583 0 4.164043 0 0 0.236169 0.518491 0 4.181494 0 +C C31 1 0.52561703 0.57369503 0.05356931 1 0 0.588819 0 3.870012 0 0 0.539502 0 4.174797 0 0 0.570526 0 4.163836 0 0 0.236113 0.518457 0 4.181249 0 +C C32 1 0.07430605 0.50244222 0.03240137 1 0 0.550796 0 3.928542 0 0 0.505358 0 4.234034 0 0 0.535059 0 4.225838 0 0 0.21839 0.48504 0 4.238759 0 +C C33 1 0.57430625 0.99754633 0.96760185 1 0 0.550628 0 3.928744 0 0 0.505272 0 4.234121 0 0 0.534968 0 4.225923 0 0 0.218378 0.484959 0 4.238846 0 +C C34 1 0.92569092 0.49754096 0.96760354 1 0 0.550675 0 3.928677 0 0 0.505263 0 4.234093 0 0 0.534961 0 4.225897 0 0 0.218296 0.484947 0 4.238818 0 +C C35 1 0.42568854 0.00245237 0.03239813 1 0 0.551095 0 3.928418 0 0 0.505593 0 4.234011 0 0 0.535299 0 4.225812 0 0 0.218522 0.485273 0 4.238738 0 +C C36 1 0.94805923 0.06252814 0.50194430 1 0 0.551334 0 3.95227 0 0 0.511686 0 4.255458 0 0 0.541149 0 4.247417 0 0 0.209275 0.491665 0 4.25974 0 +C C37 1 0.44806887 0.43750158 0.49807973 1 0 0.551197 0 3.95212 0 0 0.511591 0 4.255291 0 0 0.541057 0 4.247242 0 0 0.209163 0.491566 0 4.259579 0 +C C38 1 0.05192258 0.93749151 0.49806875 1 0 0.551574 0 3.952251 0 0 0.511954 0 4.255413 0 0 0.541422 0 4.247363 0 0 0.209225 0.49192 0 4.259709 0 +C C39 1 0.55193892 0.56253673 0.50195891 1 0 0.551875 0 3.95222 0 0 0.512215 0 4.255392 0 0 0.541682 0 4.247342 0 0 0.209476 0.492187 0 4.259682 0 +O O40 1 0.97182610 0.18325279 0.02339142 1 0 -0.652358 0 2.133552 0 0 -0.603673 0 2.366038 0 0 -0.629345 0 2.357591 0 0 -0.335799 -0.585336 0 2.371467 0 +O O41 1 0.47183492 0.31672951 0.97660353 1 0 -0.652416 0 2.133004 0 0 -0.603637 0 2.365527 0 0 -0.629332 0 2.357091 0 0 -0.335777 -0.585293 0 2.370947 0 +O O42 1 0.02817195 0.81672821 0.97660646 1 0 -0.652447 0 2.133423 0 0 -0.603755 0 2.365869 0 0 -0.629432 0 2.357433 0 0 -0.335825 -0.585389 0 2.371312 0 +O O43 1 0.52816421 0.68326143 0.02339714 1 0 -0.652371 0 2.133723 0 0 -0.603709 0 2.366189 0 0 -0.629384 0 2.357742 0 0 -0.335848 -0.58535 0 2.371628 0 +O O44 1 0.11090755 0.62253042 0.12501365 1 0 -0.629727 0 2.023923 0 0 -0.590861 0 2.261833 0 0 -0.613779 0 2.252021 0 0 -0.359185 -0.57466 0 2.268684 0 +O O45 1 0.61090775 0.87747793 0.87500937 1 0 -0.629623 0 2.024626 0 0 -0.590807 0 2.262518 0 0 -0.613718 0 2.252696 0 0 -0.359092 -0.57461 0 2.269368 0 +O O46 1 0.88908724 0.37746039 0.87500922 1 0 -0.629634 0 2.024146 0 0 -0.590752 0 2.262006 0 0 -0.61367 0 2.252189 0 0 -0.359095 -0.574575 0 2.268857 0 +O O47 1 0.38908272 0.12255499 0.12500593 1 0 -0.629918 0 2.023585 0 0 -0.590976 0 2.2615 0 0 -0.613901 0 2.251681 0 0 -0.359256 -0.5748 0 2.268356 0 +O O48 1 0.14744542 0.38363135 0.98805765 1 0 -0.635587 0 2.089067 0 0 -0.582759 0 2.318116 0 0 -0.608433 0 2.312109 0 0 -0.334344 -0.564677 0 2.322053 0 +O O49 1 0.64744852 0.11638186 0.01194855 1 0 -0.635711 0 2.088621 0 0 -0.582826 0 2.317554 0 0 -0.608513 0 2.311583 0 0 -0.334444 -0.56475 0 2.321492 0 +O O50 1 0.85255154 0.61636734 0.01194321 1 0 -0.635666 0 2.089001 0 0 -0.582773 0 2.317938 0 0 -0.608468 0 2.31198 0 0 -0.334332 -0.564671 0 2.321871 0 +O O51 1 0.35255493 0.88364664 0.98806511 1 0 -0.635638 0 2.089261 0 0 -0.582935 0 2.318542 0 0 -0.608569 0 2.312442 0 0 -0.334416 -0.56482 0 2.322471 0 +O O52 1 0.28754135 0.11454751 0.83268252 1 0 -0.915259 0 1.885948 0 0 -0.874674 0 2.074764 0 0 -0.89385 0 2.041236 0 0 -0.659127 -0.860555 0 2.098281 0 +O O53 1 0.78754229 0.38545026 0.16731627 1 0 -0.915314 0 1.885883 0 0 -0.874751 0 2.074616 0 0 -0.893881 0 2.041169 0 0 -0.659149 -0.860633 0 2.09812 0 +O O54 1 0.71246427 0.88545007 0.16731883 1 0 -0.915326 0 1.885922 0 0 -0.874778 0 2.074635 0 0 -0.893916 0 2.041175 0 0 -0.659183 -0.860632 0 2.098165 0 +O O55 1 0.21246442 0.61454736 0.83268063 1 0 -0.915345 0 1.885862 0 0 -0.87483 0 2.074566 0 0 -0.893968 0 2.041117 0 0 -0.659132 -0.8607 0 2.098081 0 +O O56 1 0.19243758 0.31091258 0.71640047 1 0 -0.889479 0 1.917292 0 0 -0.847571 0 2.104269 0 0 -0.867914 0 2.075987 0 0 -0.599622 -0.832752 0 2.124356 0 +O O57 1 0.69243863 0.18908523 0.28359028 1 0 -0.889635 0 1.917259 0 0 -0.847618 0 2.10436 0 0 -0.867959 0 2.076076 0 0 -0.599583 -0.8328 0 2.124439 0 +O O58 1 0.80756588 0.68907845 0.28358777 1 0 -0.88958 0 1.917341 0 0 -0.847534 0 2.104465 0 0 -0.867877 0 2.076186 0 0 -0.599541 -0.832691 0 2.124552 0 +O O59 1 0.30756483 0.81091573 0.71640164 1 0 -0.88947 0 1.917277 0 0 -0.847597 0 2.104183 0 0 -0.867938 0 2.075905 0 0 -0.599632 -0.832767 0 2.124271 0 +O O60 1 0.93034901 0.17044259 0.61073802 1 0 -0.625559 0 2.026736 0 0 -0.590796 0 2.259642 0 0 -0.612712 0 2.248698 0 0 -0.367017 -0.575121 0 2.26703 0 +O O61 1 0.43036188 0.32956627 0.38925783 1 0 -0.625608 0 2.026007 0 0 -0.590843 0 2.258904 0 0 -0.612764 0 2.247965 0 0 -0.367039 -0.575159 0 2.26629 0 +O O62 1 0.06962847 0.82955837 0.38925479 1 0 -0.625724 0 2.026238 0 0 -0.590978 0 2.259141 0 0 -0.612897 0 2.248199 0 0 -0.367068 -0.575278 0 2.266534 0 +O O63 1 0.56964916 0.67044568 0.61074793 1 0 -0.625741 0 2.026924 0 0 -0.591008 0 2.259844 0 0 -0.612919 0 2.248897 0 0 -0.367113 -0.575308 0 2.267237 0 +O O64 1 0.89008743 0.04484146 0.39394442 1 0 -0.666855 0 2.054876 0 0 -0.627316 0 2.293222 0 0 -0.650888 0 2.282094 0 0 -0.378981 -0.610113 0 2.300491 0 +O O65 1 0.39009387 0.45517402 0.60605475 1 0 -0.666941 0 2.055431 0 0 -0.627447 0 2.293787 0 0 -0.65101 0 2.282651 0 0 -0.379082 -0.61024 0 2.301059 0 +O O66 1 0.10989654 0.95517057 0.60604803 1 0 -0.667077 0 2.055475 0 0 -0.627555 0 2.293853 0 0 -0.651125 0 2.282715 0 0 -0.379107 -0.610371 0 2.301128 0 +O O67 1 0.60991608 0.54484452 0.39395790 1 0 -0.66713 0 2.054806 0 0 -0.627572 0 2.29316 0 0 -0.651144 0 2.282026 0 0 -0.379091 -0.610385 0 2.300427 0 +O O68 1 0.06086221 0.92642552 0.83790328 1 0 -0.639373 0 2.10198 0 0 -0.591931 0 2.334528 0 0 -0.61622 0 2.324359 0 0 -0.327989 -0.574388 0 2.341218 0 +O O69 1 0.56086864 0.57356412 0.16210212 1 0 -0.639319 0 2.101382 0 0 -0.591897 0 2.333962 0 0 -0.616189 0 2.323797 0 0 -0.327992 -0.574356 0 2.340633 0 +O O70 1 0.93912825 0.07355437 0.16209598 1 0 -0.639262 0 2.101594 0 0 -0.591896 0 2.334217 0 0 -0.616186 0 2.324056 0 0 -0.328018 -0.57434 0 2.340879 0 +O O71 1 0.43913481 0.42643784 0.83790707 1 0 -0.639353 0 2.102023 0 0 -0.591905 0 2.334645 0 0 -0.616186 0 2.324475 0 0 -0.328028 -0.57436 0 2.341318 0 +O O72 1 0.79876617 0.06036401 0.78641359 1 0 -0.879089 0 1.833976 0 0 -0.843785 0 2.007472 0 0 -0.861885 0 1.976972 0 0 -0.627411 -0.8305 0 2.029076 0 +O O73 1 0.29876918 0.43963264 0.21358568 1 0 -0.87905 0 1.833975 0 0 -0.843732 0 2.007492 0 0 -0.86183 0 1.976998 0 0 -0.627419 -0.83045 0 2.029088 0 +O O74 1 0.20123403 0.93962474 0.21358360 1 0 -0.879144 0 1.833737 0 0 -0.843856 0 2.007245 0 0 -0.861959 0 1.976749 0 0 -0.627469 -0.830554 0 2.028862 0 +O O75 1 0.70123535 0.56036936 0.78641729 1 0 -0.879102 0 1.833812 0 0 -0.843826 0 2.007256 0 0 -0.861927 0 1.976759 0 0 -0.627398 -0.830522 0 2.028878 0 diff --git a/qmof_database/relaxed_structures/qmof-07fbe14.cif b/qmof_database/relaxed_structures/qmof-07fbe14.cif new file mode 100644 index 0000000000000000000000000000000000000000..ee292b7c970ac4bb57eb08682420ec9c9819a509 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-07fbe14.cif @@ -0,0 +1,151 @@ +# generated using pymatgen +data_CuNiH28(C2N)8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.03790469 +_cell_length_b 11.45880782 +_cell_length_c 11.27506210 +_cell_angle_alpha 112.11546558 +_cell_angle_beta 90.01386953 +_cell_angle_gamma 89.96095283 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuNiH28(C2N)8 +_chemical_formula_sum 'Cu2 Ni2 H56 C32 N16' +_cell_volume 1081.77579310 +_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 0.38617283 0.96695721 0.29499954 1 0.784666 -0.699221 1.857979 -0.484 0.756911 -0.781494 2.248066 -0.59 0.827686 -0.850278 2.197834 -0.664 0.747862 0.715322 -0.736568 2.281499 -0.547 +Cu Cu1 1 0.88593848 0.03309952 0.70504913 1 0.783593 0.698976 1.863647 0.484 0.755318 0.780916 2.255005 0.589 0.825989 0.849544 2.204508 0.663 0.749003 0.714347 0.736112 2.287842 0.546 +Ni Ni2 1 0.88340480 0.89579034 0.11829354 1 0.143341 0.000181 3.351214 0.0 0.156775 0.000572 3.809183 0.0 0.170374 0.000445 3.754506 0.0 0.393954 0.156513 0.000363 3.840284 0.0 +Ni Ni3 1 0.38360242 0.10432485 0.88172962 1 0.143315 -0.00018 3.351886 0.0 0.156786 -0.000574 3.809924 0.0 0.170485 -0.000447 3.755179 0.0 0.3939 0.156543 -0.000361 3.841041 0.0 +H H4 1 0.24313046 0.22832879 0.46835569 1 0.046727 0.000151 0.888838 0.0 0.064371 0.000137 0.940197 0.0 0.064092 0.000104 0.940694 0.0 0.111269 0.064285 0.000158 0.940077 0.0 +H H5 1 0.74333279 0.77164122 0.53162865 1 0.046619 -0.000136 0.888541 0.0 0.064051 -0.000137 0.940195 0.0 0.063767 -0.000103 0.94071 0.0 0.11108 0.063954 -0.000157 0.940058 0.0 +H H6 1 0.28255395 0.06071418 0.52543304 1 0.301899 0.000696 0.916386 0.002 0.291785 -0.000413 0.977008 0.0 0.297686 -0.000193 0.974201 0.001 0.288708 0.287798 -0.000567 0.978696 0.0 +H H7 1 0.78254692 0.93958156 0.47493462 1 0.302549 -0.000694 0.916565 -0.002 0.292378 0.000412 0.977087 0.0 0.29826 0.000192 0.97429 -0.001 0.289264 0.288401 0.000567 0.978795 0.0 +H H8 1 0.46504240 0.07103376 0.52836136 1 0.294545 0.000722 0.923464 0.001 0.284073 -0.000247 0.986744 0.0 0.289532 7e-06 0.984668 0.001 0.286215 0.28027 -0.000439 0.988163 0.0 +H H9 1 0.96517410 0.92935139 0.47236725 1 0.294442 -0.000736 0.924619 -0.001 0.284357 0.000226 0.987241 0.0 0.289815 -2.6e-05 0.985148 -0.001 0.286658 0.280541 0.000416 0.988705 0.0 +H H10 1 0.51600342 0.28998990 0.64276941 1 0.058101 0.000223 0.941964 0.0 0.075202 0.000117 1.009825 0.0 0.075671 8.4e-05 1.010091 0.0 0.086067 0.074899 0.000143 1.009404 0.0 +H H11 1 0.01604591 0.70980817 0.35706660 1 0.05796 -0.000213 0.941393 0.0 0.075046 -0.000117 1.009407 0.0 0.075564 -8.4e-05 1.009616 0.0 0.085886 0.074757 -0.000143 1.008961 0.0 +H H12 1 0.33046720 0.30267753 0.69404178 1 0.074475 0.000141 0.942408 0.0 0.090888 -6.9e-05 1.006123 0.0 0.091247 -5.5e-05 1.006697 0.0 0.092373 0.090631 -8.6e-05 1.00565 0.0 +H H13 1 0.83038822 0.69734702 0.30589847 1 0.074557 -0.00015 0.941397 0.0 0.091071 6.9e-05 1.0051 0.0 0.091467 5.5e-05 1.005634 0.0 0.092398 0.090805 8.6e-05 1.00464 0.0 +H H14 1 0.48410196 0.11847139 0.19090982 1 0.302618 0.0007 0.918085 0.002 0.296429 -0.000322 0.971269 0.0 0.301359 -0.00013 0.970681 0.001 0.293578 0.292826 -0.000461 0.972174 0.0 +H H15 1 0.98417190 0.88200921 0.80914419 1 0.302835 -0.000693 0.919139 -0.002 0.29703 0.00032 0.971542 0.0 0.301929 0.000127 0.970978 -0.001 0.294194 0.293443 0.000459 0.972452 0.0 +H H16 1 0.30909197 0.15046330 0.22912095 1 0.302245 0.000458 0.900356 0.001 0.294761 -0.000381 0.95801 0.0 0.300028 -0.000123 0.95641 0.0 0.293548 0.290887 -0.000577 0.959692 0.0 +H H17 1 0.80901649 0.85025070 0.77068680 1 0.303074 -0.000488 0.899484 -0.001 0.295547 0.000341 0.95697 0.0 0.300777 8.8e-05 0.955372 0.0 0.294079 0.29169 0.000535 0.958681 0.0 +H H18 1 0.28365449 0.47092991 0.60809410 1 0.061621 5.6e-05 0.930937 0.0 0.083669 2e-05 0.987259 0.0 0.083857 1.6e-05 0.988488 0.0 0.08861 0.08336 2e-05 0.986627 0.0 +H H19 1 0.78368589 0.52909923 0.39188268 1 0.061869 -5.1e-05 0.930828 0.0 0.083801 -2.1e-05 0.987142 0.0 0.083984 -1.6e-05 0.988395 0.0 0.088694 0.083518 -2e-05 0.986478 0.0 +H H20 1 0.43677367 0.51383518 0.71284974 1 0.075404 -0.000598 0.941973 -0.001 0.095962 -0.00036 0.997376 0.0 0.09619 -0.000218 0.998451 0.0 0.094356 0.095647 -0.000485 0.996758 -0.001 +H H21 1 0.93685125 0.48611611 0.28714831 1 0.075425 0.000615 0.942561 0.001 0.09609 0.000356 0.997692 0.0 0.096331 0.000217 0.998775 0.0 0.094385 0.095764 0.000482 0.997088 0.001 +H H22 1 0.31013645 0.86566631 0.05122611 1 0.307105 0.000456 0.912817 0.001 0.298905 -0.000426 0.969732 0.0 0.305023 -0.000225 0.966833 0.0 0.293332 0.294631 -0.000578 0.971832 0.0 +H H23 1 0.80994191 0.13401778 0.94834120 1 0.307336 -0.000459 0.913243 -0.001 0.299203 0.000425 0.969958 0.0 0.305312 0.000224 0.967042 0.0 0.293662 0.294941 0.000578 0.972071 0.0 +H H24 1 0.48639483 0.83969114 0.06775400 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3.151771 -0.099 -0.595656 -0.059754 3.419127 -0.074 -0.622349 -0.05012 3.420249 -0.065 -0.631133 -0.579683 -0.065141 3.419721 -0.078 +N N107 1 0.86621452 0.18975331 0.66150363 1 -0.610875 0.082607 3.153311 0.099 -0.59632 0.059963 3.420849 0.074 -0.622989 0.050342 3.421878 0.066 -0.631964 -0.580468 0.065338 3.421513 0.078 diff --git a/qmof_database/relaxed_structures/qmof-0baeff6.cif b/qmof_database/relaxed_structures/qmof-0baeff6.cif new file mode 100644 index 0000000000000000000000000000000000000000..93c5636dfc47c2dcb7f898584d6c1d64c7194854 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-0baeff6.cif @@ -0,0 +1,176 @@ +# generated using pymatgen +data_MgH16C8O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.03981434 +_cell_length_b 9.02294588 +_cell_length_c 17.06090000 +_cell_angle_alpha 101.36639198 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MgH16C8O7 +_chemical_formula_sum 'Mg4 H64 C32 O28' +_cell_volume 1213.37161067 +_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 +Mg Mg0 1 0.84940394 0.98973111 0.36675980 1 0 1.537967 0 1.087006 0 0 1.42908 0 1.343137 0 0 1.452622 0 1.305983 0 1.699159 0 0.80978 1.412274 0 1.36939 0 +Mg Mg1 1 0.34940359 0.51026917 0.63323991 1 0 1.537983 0 1.086952 0 0 1.429091 0 1.343086 0 0 1.452632 0 1.305935 0 1.699167 0 0.809789 1.412286 0 1.369337 0 +Mg Mg2 1 0.15059552 0.01026907 0.63324040 1 0 1.53799 0 1.086942 0 0 1.429105 0 1.34307 0 0 1.452646 0 1.305919 0 1.699169 0 0.809781 1.4123 0 1.36932 0 +Mg Mg3 1 0.65059587 0.48973102 0.36675970 1 0 1.537976 0 1.086993 0 0 1.429086 0 1.343126 0 0 1.452627 0 1.305974 0 1.699161 0 0.809785 1.41228 0 1.369378 0 +H H4 1 0.59617048 0.15164631 0.35721955 1 0 0.431852 0 0.867283 0 0 0.399499 0 0.933092 0 0 0.409429 0 0.918604 0 0.658954 0 0.307534 0.392518 0 0.943272 0 +H H5 1 0.09617138 0.34835265 0.64278043 1 0 0.431869 0 0.867259 0 0 0.399517 0 0.933065 0 0 0.409448 0 0.918576 0 0.658952 0 0.307537 0.392536 0 0.943245 0 +H H6 1 0.40382898 0.84835274 0.64278111 1 0 0.43186 0 0.867271 0 0 0.399504 0 0.933084 0 0 0.409435 0 0.918595 0 0.658949 0 0.307525 0.392523 0 0.943264 0 +H H7 1 0.90382809 0.65164641 0.35721906 1 0 0.431847 0 0.86729 0 0 0.399494 0 0.933099 0 0 0.409424 0 0.918612 0 0.658951 0 0.307524 0.392512 0 0.94328 0 +H H8 1 0.50248673 0.01150918 0.38656615 1 0 0.440969 0 0.851292 0 0 0.406842 0 0.917808 0 0 0.416895 0 0.903264 0 0.658695 0 0.300565 0.399849 0 0.927901 0 +H H9 1 0.00248762 0.48849091 0.61343395 1 0 0.440978 0 0.851284 0 0 0.406853 0 0.917795 0 0 0.416907 0 0.90325 0 0.658696 0 0.300573 0.39986 0 0.927887 0 +H H10 1 0.49751273 0.98849100 0.61343346 1 0 0.440968 0 0.851296 0 0 0.406843 0 0.917809 0 0 0.416895 0 0.903265 0 0.658692 0 0.30057 0.399849 0 0.927902 0 +H H11 1 0.99751308 0.51150928 0.38656624 1 0 0.440973 0 0.851288 0 0 0.406845 0 0.917805 0 0 0.416898 0 0.903261 0 0.658695 0 0.300562 0.399851 0 0.927899 0 +H H12 1 0.84034155 0.26595249 0.45869406 1 0 0.436892 0 0.856957 0 0 0.405887 0 0.919936 0 0 0.416664 0 0.904179 0 0.650311 0 0.301768 0.398228 0 0.931133 0 +H H13 1 0.34034119 0.23404873 0.54130557 1 0 0.4369 0 0.856935 0 0 0.405896 0 0.919922 0 0 0.416672 0 0.904166 0 0.650311 0 0.301768 0.398237 0 0.931118 0 +H H14 1 0.15965792 0.73404882 0.54130625 1 0 0.436918 0 0.856926 0 0 0.405914 0 0.919899 0 0 0.41669 0 0.904143 0 0.650319 0 0.301779 0.398255 0 0.931096 0 +H H15 1 0.65965827 0.76595146 0.45869404 1 0 0.436907 0 0.856941 0 0 0.4059 0 0.919919 0 0 0.416677 0 0.904162 0 0.650315 0 0.301774 0.398241 0 0.931116 0 +H H16 1 0.01839843 0.26075804 0.41945656 1 0 0.429962 0 0.872418 0 0 0.394208 0 0.942807 0 0 0.405563 0 0.926359 0 0.639698 0 0.297692 0.38622 0 0.954346 0 +H H17 1 0.51839879 0.23924092 0.58054342 1 0 0.429971 0 0.872399 0 0 0.394207 0 0.942796 0 0 0.405551 0 0.926358 0 0.63969 0 0.297702 0.386223 0 0.954333 0 +H H18 1 0.98160103 0.73924214 0.58054364 1 0 0.43 0 0.872364 0 0 0.394235 0 0.942759 0 0 0.405579 0 0.92632 0 0.639696 0 0.297713 0.386246 0 0.954299 0 +H H19 1 0.48160067 0.76075814 0.41945607 1 0 0.429991 0 0.872377 0 0 0.394225 0 0.942773 0 0 0.405569 0 0.926333 0 0.639692 0 0.29771 0.386237 0 0.954312 0 +H H20 1 0.90859934 0.87138242 0.50088783 1 0 0.435301 0 0.858431 0 0 0.40103 0 0.929924 0 0 0.411885 0 0.913831 0 0.67762 0 0.305038 0.393279 0 0.941437 0 +H H21 1 0.40860023 0.62861786 0.49911247 1 0 0.435298 0 0.858441 0 0 0.401025 0 0.929934 0 0 0.41188 0 0.913841 0 0.67762 0 0.305032 0.393273 0 0.941448 0 +H H22 1 0.09140136 0.12861890 0.49911249 1 0 0.435295 0 0.858473 0 0 0.401036 0 0.929919 0 0 0.411891 0 0.913825 0 0.677665 0 0.305037 0.393284 0 0.941433 0 +H H23 1 0.59140047 0.37138119 0.50088761 1 0 0.435291 0 0.858469 0 0 0.401032 0 0.929922 0 0 0.411887 0 0.913828 0 0.677622 0 0.305038 0.393281 0 0.941435 0 +H H24 1 0.75592044 0.98558573 0.51938178 1 0 0.430196 0 0.865332 0 0 0.391423 0 0.944866 0 0 0.40347 0 0.927288 0 0.633434 0 0.299305 0.38289 0 0.957298 0 +H H25 1 0.25592133 0.51441455 0.48061793 1 0 0.43019 0 0.865331 0 0 0.391419 0 0.944869 0 0 0.403465 0 0.927292 0 0.633432 0 0.299313 0.382885 0 0.957301 0 +H H26 1 0.24407902 0.01441446 0.48061841 1 0 0.430217 0 0.8653 0 0 0.391446 0 0.944834 0 0 0.403492 0 0.927257 0 0.633436 0 0.299314 0.382913 0 0.957266 0 +H H27 1 0.74407937 0.48558563 0.51938168 1 0 0.430193 0 0.865328 0 0 0.391418 0 0.944871 0 0 0.403466 0 0.927293 0 0.633432 0 0.299312 0.382886 0 0.957301 0 +H H28 1 0.35478182 0.65260390 0.28831312 1 0 0.131057 0 0.980634 0 0 0.136526 0 1.046689 0 0 0.140483 0 1.046054 0 0.085031 0 0.104417 0.133781 0 1.047193 0 +H H29 1 0.85478218 0.84739525 0.71168881 1 0 0.131099 0 0.980576 0 0 0.136545 0 1.046657 0 0 0.140498 0 1.046016 0 0.084906 0 0.104423 0.133801 0 1.04716 0 +H H30 1 0.64521764 0.34739515 0.71168813 1 0 0.131103 0 0.980566 0 0 0.136547 0 1.046646 0 0 0.1405 0 1.046006 0 0.084995 0 0.104427 0.133803 0 1.04715 0 +H H31 1 0.14521853 0.15260494 0.28831139 1 0 0.131059 0 0.98064 0 0 0.136533 0 1.046691 0 0 0.140488 0 1.046053 0 0.084928 0 0.104419 0.133788 0 1.047195 0 +H H32 1 0.03927827 0.77538851 0.22162047 1 0 0.082143 0 0.960037 0 0 0.092374 0 1.022476 0 0 0.095127 0 1.020749 0 0.084572 0 0.105493 0.090228 0 1.024082 0 +H H33 1 0.53927738 0.72461177 0.77837865 1 0 0.08215 0 0.960049 0 0 0.092392 0 1.02248 0 0 0.095145 0 1.020751 0 0.08457 0 0.105495 0.090244 0 1.02409 0 +H H34 1 0.96072119 0.22461167 0.77837797 1 0 0.082151 0 0.960044 0 0 0.092387 0 1.02248 0 0 0.09514 0 1.020751 0 0.084577 0 0.105491 0.090239 0 1.024088 0 +H H35 1 0.46072333 0.27538842 0.22162096 1 0 0.082129 0 0.96006 0 0 0.092372 0 1.02249 0 0 0.095125 0 1.020761 0 0.084559 0 0.105489 0.090224 0 1.024099 0 +H H36 1 0.26584942 0.49562975 0.16140591 1 0 0.106892 0 0.953353 0 0 0.127212 0 1.014578 0 0 0.128513 0 1.014754 0 0.057407 0 0.092634 0.126237 0 1.014438 0 +H H37 1 0.76584729 0.00436922 0.83859525 1 0 0.106882 0 0.953398 0 0 0.127222 0 1.014603 0 0 0.128522 0 1.014781 0 0.05744 0 0.092629 0.126249 0 1.014461 0 +H H38 1 0.73415377 0.50436931 0.83859534 1 0 0.10688 0 0.953414 0 0 0.127221 0 1.014616 0 0 0.12852 0 1.014798 0 0.057443 0 0.092645 0.126249 0 1.014474 0 +H H39 1 0.23415217 0.99563097 0.16140495 1 0 0.106889 0 0.953392 0 0 0.127236 0 1.014583 0 0 0.128536 0 1.014764 0 0.057437 0 0.092645 0.126262 0 1.014442 0 +H H40 1 0.04734811 0.50260354 0.14394031 1 0 0.105148 0 0.951773 0 0 0.128199 0 1.011608 0 0 0.128379 0 1.013342 0 0.051877 0 0.091842 0.128003 0 1.010441 0 +H H41 1 0.54734473 0.99739787 0.85606127 1 0 0.105136 0 0.951743 0 0 0.128183 0 1.011593 0 0 0.128359 0 1.01333 0 0.051859 0 0.091815 0.127983 0 1.010426 0 +H H42 1 0.95265633 0.49739665 0.85606047 1 0 0.105133 0 0.951743 0 0 0.128179 0 1.011596 0 0 0.128357 0 1.01333 0 0.051855 0 0.091828 0.127981 0 1.010428 0 +H H43 1 0.45265473 0.00260231 0.14393892 1 0 0.105158 0 0.951723 0 0 0.128209 0 1.011568 0 0 0.128386 0 1.013304 0 0.051857 0 0.091835 0.12801 0 1.010402 0 +H H44 1 0.18255148 0.61252580 0.09729569 1 0 0.093735 0 0.958286 0 0 0.115637 0 1.021132 0 0 0.115833 0 1.022043 0 0.023352 0 0.088194 0.115485 0 1.020398 0 +H H45 1 0.68254810 0.88747108 0.90270425 1 0 0.093731 0 0.958261 0 0 0.115638 0 1.021107 0 0 0.115834 0 1.022019 0 0.023353 0 0.088185 0.115485 0 1.020373 0 +H H46 1 0.81745296 0.38747099 0.90270357 1 0 0.09372 0 0.958269 0 0 0.11564 0 1.0211 0 0 0.115836 0 1.022012 0 0.023371 0 0.0882 0.115487 0 1.020367 0 +H H47 1 0.31745136 0.11252910 0.09729594 1 0 0.093739 0 0.958256 0 0 0.115636 0 1.021109 0 0 0.115833 0 1.02202 0 0.023291 0 0.088185 0.115483 0 1.020375 0 +H H48 1 0.72301172 0.86463020 0.17628143 1 0 0.122094 0 0.970171 0 0 0.12756 0 1.036993 0 0 0.131563 0 1.035596 0 0.097055 0 0.101848 0.124307 0 1.038897 0 +H H49 1 0.22301386 0.63537347 0.82372039 1 0 0.122112 0 0.97018 0 0 0.127592 0 1.036991 0 0 0.131597 0 1.035592 0 0.096958 0 0.101858 0.124339 0 1.038894 0 +H H50 1 0.27698774 0.13537112 0.82371947 1 0 0.122091 0 0.970176 0 0 0.127555 0 1.037002 0 0 0.131559 0 1.035605 0 0.096938 0 0.101848 0.124303 0 1.038905 0 +H H51 1 0.77698685 0.36462784 0.17627993 1 0 0.122096 0 0.970202 0 0 0.127559 0 1.037024 0 0 0.131563 0 1.035626 0 0.097221 0 0.101848 0.124308 0 1.038925 0 +H H52 1 0.56678423 0.55134207 0.11520560 1 0 0.071218 0 0.953375 0 0 0.083294 0 1.015273 0 0 0.085813 0 1.013939 0 0.080377 0 0.098712 0.081211 0 1.016869 0 +H H53 1 0.06678264 0.94865821 0.88479411 1 0 0.071189 0 0.953379 0 0 0.083266 0 1.015279 0 0 0.085784 0 1.013945 0 0.080354 0 0.098698 0.081183 0 1.016874 0 +H H54 1 0.43321772 0.44865699 0.88479506 1 0 0.071226 0 0.953372 0 0 0.083302 0 1.015269 0 0 0.085821 0 1.013935 0 0.080377 0 0.09872 0.081219 0 1.016864 0 +H H55 1 0.93321807 0.05134198 0.11520609 1 0 0.071204 0 0.95337 0 0 0.083294 0 1.015255 0 0 0.085812 0 1.013922 0 0.080358 0 0.098704 0.08121 0 1.016851 0 +H H56 1 0.63660177 0.82582951 0.03355755 1 0 0.097709 0 0.9549 0 0 0.118461 0 1.015759 0 0 0.120156 0 1.015024 0 0.03046 0 0.089901 0.117127 0 1.016433 0 +H H57 1 0.13660141 0.67417303 0.96644297 1 0 0.097725 0 0.954901 0 0 0.118471 0 1.015761 0 0 0.120166 0 1.015026 0 0.030482 0 0.089931 0.117143 0 1.016428 0 +H H58 1 0.36339770 0.17417067 0.96644264 1 0 0.097686 0 0.954933 0 0 0.118437 0 1.015794 0 0 0.120131 0 1.015059 0 0.03045 0 0.089898 0.117104 0 1.016467 0 +H H59 1 0.86339805 0.32582829 0.03355675 1 0 0.097724 0 0.954891 0 0 0.118468 0 1.015761 0 0 0.120163 0 1.015026 0 0.030474 0 0.089915 0.117135 0 1.016435 0 +H H60 1 0.46105169 0.70391423 0.01189882 1 0 0.104456 0 0.943 0 0 0.128708 0 0.999759 0 0 0.129418 0 1.000518 0 0.070609 0 0.09373 0.12823 0 0.999116 0 +H H61 1 0.96105080 0.79608718 0.98810159 1 0 0.10443 0 0.942997 0 0 0.12867 0 0.999773 0 0 0.129379 0 1.000532 0 0.070605 0 0.093733 0.128191 0 0.999132 0 +H H62 1 0.53894901 0.29608483 0.98810184 1 0 0.104435 0 0.943026 0 0 0.128686 0 0.999789 0 0 0.129397 0 1.000548 0 0.070605 0 0.09373 0.128209 0 0.999145 0 +H H63 1 0.03894990 0.20391300 0.01189802 1 0 0.104444 0 0.942983 0 0 0.128694 0 0.999749 0 0 0.129404 0 1.000508 0 0.070576 0 0.093725 0.128215 0 0.999107 0 +H H64 1 0.66122796 0.63308769 0.98467059 1 0 0.102836 0 0.950267 0 0 0.125668 0 1.010757 0 0 0.12653 0 1.011188 0 0.047675 0 0.093291 0.12507 0 1.010311 0 +H H65 1 0.16122636 0.86691372 0.01532982 1 0 0.102791 0 0.950238 0 0 0.125615 0 1.010743 0 0 0.126478 0 1.011173 0 0.047678 0 0.093276 0.125017 0 1.010298 0 +H H66 1 0.33877150 0.36691137 0.01533008 1 0 0.10283 0 0.950291 0 0 0.125667 0 1.010775 0 0 0.12653 0 1.011205 0 0.047671 0 0.093292 0.125067 0 1.010331 0 +H H67 1 0.83877186 0.13308647 0.98466979 1 0 0.102822 0 0.950288 0 0 0.125655 0 1.010775 0 0 0.126517 0 1.011205 0 0.047661 0 0.093283 0.125057 0 1.010329 0 +C C68 1 0.22257852 0.85425938 0.35275207 1 0 0.739557 0 3.867371 0 0 0.686186 0 4.161792 0 0 0.721459 0 4.151395 0 1.540308 0 0.222252 0.662435 0 4.167952 0 +C C69 1 0.72257888 0.64574203 0.64724775 1 0 0.739484 0 3.867567 0 0 0.686118 0 4.16199 0 0 0.721389 0 4.151598 0 1.540728 0 0.22222 0.662368 0 4.168149 0 +C C70 1 0.77742218 0.14573967 0.64724742 1 0 0.739591 0 3.867418 0 0 0.686253 0 4.161791 0 0 0.721524 0 4.151396 0 1.540309 0 0.22229 0.662503 0 4.167952 0 +C C71 1 0.27742059 0.35425929 0.35275198 1 0 0.739543 0 3.867474 0 0 0.686163 0 4.161912 0 0 0.721436 0 4.151515 0 1.540739 0 0.222238 0.662412 0 4.16807 0 +C C72 1 0.24714128 0.72498369 0.28545456 1 0 -0.296836 0 3.681585 0 0 -0.31288 0 3.93615 0 0 -0.325723 0 3.953834 0 -0.062071 0 -0.115166 -0.304342 0 3.923958 0 +C C73 1 0.74714536 0.77501659 0.71454573 1 0 -0.296891 0 3.681571 0 0 -0.312929 0 3.936174 0 0 -0.325762 0 3.953849 0 -0.061991 0 -0.115221 -0.304391 0 3.923982 0 +C C74 1 0.75285445 0.27501650 0.71454505 1 0 -0.296853 0 3.681439 0 0 -0.312886 0 3.936026 0 0 -0.325719 0 3.953702 0 -0.062059 0 -0.115184 -0.304348 0 3.923834 0 +C C75 1 0.25285659 0.22498359 0.28545387 1 0 -0.29685 0 3.681553 0 0 -0.312906 0 3.936135 0 0 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2.099701 0 0 -0.865079 0 2.065389 0 -1.318203 0 -0.597207 -0.832908 0 2.123759 0 +O O107 1 0.56583521 0.69503788 0.43992756 1 0 -0.906125 0 1.907304 0 0 -0.846221 0 2.099736 0 0 -0.86506 0 2.065421 0 -1.318198 0 -0.597198 -0.832886 0 2.123793 0 +O O108 1 0.80884082 0.90844446 0.47599207 1 0 -0.881288 0 1.915848 0 0 -0.815466 0 2.107952 0 0 -0.835244 0 2.073938 0 -1.325638 0 -0.581422 -0.801439 0 2.131766 0 +O O109 1 0.30884047 0.59155469 0.52400752 1 0 -0.881278 0 1.915842 0 0 -0.815467 0 2.107961 0 0 -0.835245 0 2.073948 0 -1.325632 0 -0.581425 -0.80144 0 2.131774 0 +O O110 1 0.19115989 0.09155573 0.52400812 1 0 -0.881299 0 1.915844 0 0 -0.815493 0 2.107922 0 0 -0.835271 0 2.07391 0 -1.325676 0 -0.581424 -0.801466 0 2.131735 0 +O O111 1 0.69116024 0.40844549 0.47599209 1 0 -0.88128 0 1.915876 0 0 -0.815468 0 2.107966 0 0 -0.835248 0 2.07395 0 -1.325628 0 -0.581433 -0.801443 0 2.131778 0 +O O112 1 0.08924709 0.92916461 0.35979632 1 0 -0.733513 0 2.056322 0 0 -0.671443 0 2.302843 0 0 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2.166763 0 -1.193019 0 -0.310701 -0.571316 0 2.188442 0 +O O119 1 0.15791783 0.38807579 0.40410241 1 0 -0.669653 0 1.975265 0 0 -0.589762 0 2.180002 0 0 -0.616499 0 2.16684 0 -1.193433 0 -0.31069 -0.571287 0 2.188512 0 +O O120 1 0.63610549 0.57125394 0.26048507 1 0 -0.724007 0 1.997425 0 0 -0.671624 0 2.2396 0 0 -0.694007 0 2.226435 0 -1.240796 0 -0.350133 -0.656198 0 2.248909 0 +O O121 1 0.13610513 0.92874634 0.73951522 1 0 -0.724049 0 1.997341 0 0 -0.671667 0 2.239522 0 0 -0.694044 0 2.226359 0 -1.2408 0 -0.350146 -0.656238 0 2.248824 0 +O O122 1 0.36389646 0.42874624 0.73951512 1 0 -0.724046 0 1.997374 0 0 -0.671676 0 2.239537 0 0 -0.694056 0 2.226372 0 -1.240806 0 -0.350152 -0.656249 0 2.248843 0 +O O123 1 0.86389433 0.07125272 0.26048486 1 0 -0.724044 0 1.997366 0 0 -0.671683 0 2.23954 0 0 -0.694067 0 2.22637 0 -1.240807 0 -0.350155 -0.656251 0 2.248838 0 +O O124 1 0.78598332 0.77940277 0.30664168 1 0 -0.766661 0 2.092758 0 0 -0.700464 0 2.332268 0 0 -0.72461 0 2.318657 0 -1.254475 0 -0.356791 -0.683265 0 2.340869 0 +O O125 1 0.28598173 0.72059751 0.69335861 1 0 -0.76669 0 2.092656 0 0 -0.700461 0 2.332154 0 0 -0.724601 0 2.318542 0 -1.254462 0 -0.356814 -0.683263 0 2.340756 0 +O O126 1 0.21401738 0.22059855 0.69335922 1 0 -0.766663 0 2.092681 0 0 -0.700453 0 2.332146 0 0 -0.7246 0 2.318539 0 -1.25444 0 -0.356782 -0.683254 0 2.340742 0 +O O127 1 0.71401773 0.27940267 0.30664159 1 0 -0.766663 0 2.092708 0 0 -0.700465 0 2.332192 0 0 -0.724615 0 2.318575 0 -1.254464 0 -0.356789 -0.683268 0 2.340792 0 diff --git a/qmof_database/relaxed_structures/qmof-0ca8ad2.cif b/qmof_database/relaxed_structures/qmof-0ca8ad2.cif new file mode 100644 index 0000000000000000000000000000000000000000..debd56f97c0ffef4ca276405e565600fb1f85107 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-0ca8ad2.cif @@ -0,0 +1,91 @@ +# generated using pymatgen +data_TbH(CO2)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.60850802 +_cell_length_b 7.05032388 +_cell_length_c 10.60638564 +_cell_angle_alpha 90.00003179 +_cell_angle_beta 90.00000078 +_cell_angle_gamma 90.00003227 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural TbH(CO2)3 +_chemical_formula_sum 'Tb4 H4 C12 O24' +_cell_volume 494.17401279 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Tb Tb0 1 0.63371648 0.20012745 0.75000011 1 0 2.17213 0 1.741488 0 0 2.084639 0 2.062997 0 0 2.222032 0 1.865252 0 0 1.499783 2.0456 0 2.094487 0 +Tb Tb1 1 0.13371409 0.29987147 0.25000039 1 0 2.172271 0 1.741147 0 0 2.084777 0 2.062665 0 0 2.222104 0 1.86503 0 0 1.499749 2.045711 0 2.094182 0 +Tb Tb2 1 0.36628564 0.79987126 0.24999955 1 0 2.172291 0 1.741116 0 0 2.084751 0 2.062704 0 0 2.222078 0 1.865066 0 0 1.499748 2.045648 0 2.09428 0 +Tb Tb3 1 0.86628350 0.70012724 0.75000021 1 0 2.172069 0 1.741614 0 0 2.084622 0 2.063044 0 0 2.222032 0 1.865273 0 0 1.499791 2.045606 0 2.094498 0 +H H4 1 0.38007998 0.78113332 0.74999928 1 0 0.022464 0 1.022665 0 0 0.026965 0 1.095866 0 0 0.027859 0 1.092424 0 0 0.128858 0.025677 0 1.099635 0 +H H5 1 0.88007935 0.71886660 0.24999953 1 0 0.022533 0 1.02279 0 0 0.02702 0 1.096001 0 0 0.027915 0 1.092557 0 0 0.128885 0.025733 0 1.099766 0 +H H6 1 0.61992063 0.21886681 0.24999944 1 0 0.022528 0 1.022779 0 0 0.027027 0 1.095971 0 0 0.027921 0 1.092529 0 0 0.128892 0.025734 0 1.099745 0 +H H7 1 0.11991975 0.28113211 0.75000107 1 0 0.02251 0 1.022792 0 0 0.027001 0 1.096004 0 0 0.027896 0 1.092557 0 0 0.128881 0.025714 0 1.099771 0 +C C8 1 0.37006860 0.62582130 0.74999925 1 0 0.653223 0 3.788471 0 0 0.575336 0 4.108392 0 0 0.611333 0 4.103689 0 0 0.171603 0.550939 0 4.117288 0 +C C9 1 0.87006957 0.87417578 0.24999956 1 0 0.652999 0 3.788752 0 0 0.575121 0 4.108656 0 0 0.611115 0 4.103951 0 0 0.17149 0.55072 0 4.117541 0 +C C10 1 0.62993050 0.37417599 0.24999947 1 0 0.65303 0 3.788691 0 0 0.575144 0 4.108599 0 0 0.611139 0 4.103894 0 0 0.171499 0.550746 0 4.117487 0 +C C11 1 0.12993104 0.12582293 0.75000010 1 0 0.653108 0 3.788646 0 0 0.575227 0 4.108552 0 0 0.611224 0 4.103851 0 0 0.17157 0.550829 0 4.117447 0 +C C12 1 0.45211570 0.09527396 0.47955641 1 0 0.608589 0 3.845581 0 0 0.561954 0 4.14756 0 0 0.593731 0 4.144383 0 0 0.239991 0.540529 0 4.154787 0 +C C13 1 0.95210005 0.40473081 0.52044881 1 0 0.608584 0 3.845447 0 0 0.562085 0 4.147222 0 0 0.593868 0 4.144042 0 0 0.239981 0.540655 0 4.154462 0 +C C14 1 0.54790005 0.90473204 0.97955158 1 0 0.608366 0 3.845371 0 0 0.561795 0 4.147245 0 0 0.593578 0 4.144067 0 0 0.239867 0.540362 0 4.154492 0 +C C15 1 0.04788239 0.59527338 0.02044251 1 0 0.608643 0 3.845443 0 0 0.562002 0 4.147399 0 0 0.59378 0 4.144225 0 0 0.240049 0.540579 0 4.154631 0 +C C16 1 0.54790156 0.90473043 0.52044985 1 0 0.608605 0 3.845312 0 0 0.562044 0 4.147181 0 0 0.593826 0 4.143996 0 0 0.23999 0.540613 0 4.154422 0 +C C17 1 0.04788543 0.59527499 0.47955556 1 0 0.608618 0 3.845633 0 0 0.561955 0 4.14763 0 0 0.593732 0 4.144455 0 0 0.239995 0.540533 0 4.154853 0 +C C18 1 0.45211267 0.09527660 0.02044431 1 0 0.608696 0 3.845557 0 0 0.562116 0 4.147422 0 0 0.593892 0 4.144245 0 0 0.240033 0.540694 0 4.154656 0 +C C19 1 0.95209855 0.40472958 0.97955055 1 0 0.608543 0 3.845503 0 0 0.56204 0 4.147278 0 0 0.593821 0 4.144099 0 0 0.239967 0.540611 0 4.154522 0 +O O20 1 0.53723792 0.53293767 0.75000017 1 0 -0.737699 0 2.141026 0 0 -0.688539 0 2.411516 0 0 -0.735 0 2.396047 0 0 -0.425941 -0.669707 0 2.419791 0 +O O21 1 0.03724017 0.96706207 0.24999957 1 0 -0.737657 0 2.140968 0 0 -0.68849 0 2.41147 0 0 -0.734933 0 2.396005 0 0 -0.425877 -0.669645 0 2.419742 0 +O O22 1 0.46276118 0.46706246 0.25000043 1 0 -0.737667 0 2.140952 0 0 -0.688505 0 2.411464 0 0 -0.734947 0 2.396001 0 0 -0.4259 -0.669659 0 2.419734 0 +O O23 1 0.96276347 0.03293806 0.75000008 1 0 -0.737675 0 2.141081 0 0 -0.688516 0 2.411574 0 0 -0.734978 0 2.396107 0 0 -0.425925 -0.669686 0 2.419849 0 +O O24 1 0.19701893 0.55185870 0.75000018 1 0 -0.649238 0 2.133702 0 0 -0.595502 0 2.387385 0 0 -0.633384 0 2.378289 0 0 -0.358125 -0.575711 0 2.391814 0 +O O25 1 0.69702146 0.94813971 0.24999957 1 0 -0.64918 0 2.133802 0 0 -0.595439 0 2.38748 0 0 -0.633308 0 2.378393 0 0 -0.358115 -0.575637 0 2.391909 0 +O O26 1 0.80297866 0.44814001 0.25000042 1 0 -0.649198 0 2.13377 0 0 -0.595451 0 2.387446 0 0 -0.63332 0 2.378358 0 0 -0.358111 -0.575656 0 2.391872 0 +O O27 1 0.30298218 0.05185617 0.75000008 1 0 -0.649195 0 2.133669 0 0 -0.595469 0 2.38737 0 0 -0.633348 0 2.378276 0 0 -0.358153 -0.575673 0 2.391801 0 +O O28 1 0.47979824 0.23863620 0.54709122 1 0 -0.590851 0 2.022806 0 0 -0.560344 0 2.26223 0 0 -0.591754 0 2.250776 0 0 -0.33979 -0.544756 0 2.267395 0 +O O29 1 0.97978553 0.26136433 0.45291306 1 0 -0.590908 0 2.022581 0 0 -0.560455 0 2.261957 0 0 -0.591856 0 2.250501 0 0 -0.339823 -0.544862 0 2.267127 0 +O O30 1 0.52021296 0.76136234 0.04708781 1 0 -0.590845 0 2.02255 0 0 -0.560352 0 2.261926 0 0 -0.591756 0 2.250472 0 0 -0.339794 -0.54475 0 2.267099 0 +O O31 1 0.02020146 0.73863597 0.95290816 1 0 -0.590836 0 2.022781 0 0 -0.560344 0 2.262214 0 0 -0.591758 0 2.250759 0 0 -0.339799 -0.54476 0 2.267381 0 +O O32 1 0.52021448 0.76136535 0.45291315 1 0 -0.590945 0 2.022505 0 0 -0.560463 0 2.261902 0 0 -0.591863 0 2.250444 0 0 -0.339841 -0.544863 0 2.267073 0 +O O33 1 0.02020297 0.73863580 0.54709131 1 0 -0.590834 0 2.022819 0 0 -0.560326 0 2.262245 0 0 -0.591739 0 2.250791 0 0 -0.339779 -0.544743 0 2.267407 0 +O O34 1 0.47979673 0.23863353 0.95290996 1 0 -0.590907 0 2.022805 0 0 -0.560423 0 2.262206 0 0 -0.591833 0 2.25075 0 0 -0.339827 -0.544836 0 2.267376 0 +O O35 1 0.97978553 0.26136416 0.04708678 1 0 -0.590901 0 2.022583 0 0 -0.56045 0 2.261965 0 0 -0.591852 0 2.250509 0 0 -0.339825 -0.544856 0 2.267136 0 +O O36 1 0.35117612 0.08890822 0.37675419 1 0 -0.748164 0 2.229088 0 0 -0.703052 0 2.48309 0 0 -0.748385 0 2.472355 0 0 -0.408251 -0.684155 0 2.488177 0 +O O37 1 0.85116199 0.41109224 0.62325104 1 0 -0.74817 0 2.229299 0 0 -0.703112 0 2.483267 0 0 -0.748453 0 2.472496 0 0 -0.408255 -0.684229 0 2.488365 0 +O O38 1 0.64883963 0.91109201 0.87674842 1 0 -0.748005 0 2.229148 0 0 -0.702922 0 2.483133 0 0 -0.748265 0 2.472373 0 0 -0.408164 -0.684037 0 2.488232 0 +O O39 1 0.14882651 0.58890779 0.12324662 1 0 -0.748203 0 2.228969 0 0 -0.703106 0 2.483004 0 0 -0.748436 0 2.472257 0 0 -0.408294 -0.684209 0 2.488095 0 +O O40 1 0.64883660 0.91109191 0.62324924 1 0 -0.748142 0 2.229272 0 0 -0.703051 0 2.483242 0 0 -0.748398 0 2.47249 0 0 -0.40825 -0.684169 0 2.488341 0 +O O41 1 0.14882349 0.58890789 0.37675428 1 0 -0.748206 0 2.229149 0 0 -0.703093 0 2.483164 0 0 -0.748424 0 2.472429 0 0 -0.408267 -0.684196 0 2.488249 0 +O O42 1 0.35117763 0.08890670 0.12324276 1 0 -0.748219 0 2.229149 0 0 -0.703124 0 2.483119 0 0 -0.748448 0 2.472367 0 0 -0.408254 -0.684225 0 2.488207 0 +O O43 1 0.85116351 0.41109234 0.87675021 1 0 -0.748154 0 2.229305 0 0 -0.703094 0 2.483269 0 0 -0.748438 0 2.47251 0 0 -0.40826 -0.684212 0 2.488369 0 diff --git a/qmof_database/relaxed_structures/qmof-11c9682.cif b/qmof_database/relaxed_structures/qmof-11c9682.cif new file mode 100644 index 0000000000000000000000000000000000000000..787e753eb822ae4c7b48a1b62a9750d7e5253c5d --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-11c9682.cif @@ -0,0 +1,121 @@ +# generated using pymatgen +data_CdH12C16N4(ClO)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.74376839 +_cell_length_b 14.49852605 +_cell_length_c 15.74347011 +_cell_angle_alpha 71.86806838 +_cell_angle_beta 83.14736320 +_cell_angle_gamma 82.56572173 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH12C16N4(ClO)2 +_chemical_formula_sum 'Cd2 H24 C32 N8 Cl4 O4' +_cell_volume 802.44239839 +_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 0.59136387 0.24997089 0.75003204 1 0 0.946579 0 1.969301 0 0 0.786561 0 2.427983 0 0 0.833133 0 2.388484 0 0 0.59588 0.753432 0 2.45518 0 +Cd Cd1 1 0.40863731 0.75002868 0.24996836 1 0 0.94656 0 1.969317 0 0 0.786547 0 2.427995 0 0 0.833119 0 2.388499 0 0 0.595885 0.75342 0 2.455195 0 +H H2 1 0.73108021 0.18402250 0.58004368 1 0 0.072933 0 0.942693 0 0 0.082418 0 1.009266 0 0 0.084928 0 1.005026 0 0 0.124709 0.080407 0 1.012431 0 +H H3 1 0.49485128 0.31592706 0.92001048 1 0 0.073134 0 0.942061 0 0 0.08204 0 1.009124 0 0 0.08447 0 1.005006 0 0 0.124932 0.08008 0 1.012217 0 +H H4 1 0.26891773 0.81597707 0.41995728 1 0 0.072911 0 0.942729 0 0 0.082387 0 1.009306 0 0 0.084899 0 1.005063 0 0 0.124711 0.080377 0 1.012471 0 +H H5 1 0.50514910 0.68407470 0.07998932 1 0 0.073136 0 0.94201 0 0 0.082023 0 1.009089 0 0 0.084467 0 1.004958 0 0 0.124916 0.080064 0 1.01218 0 +H H6 1 0.31139425 0.79100798 0.76054039 1 0 0.097719 0 0.964583 0 0 0.105636 0 1.03219 0 0 0.108502 0 1.030223 0 0 0.10515 0.103542 0 1.033608 0 +H H7 1 0.86285131 0.70899050 0.73961478 1 0 0.097427 0 0.965881 0 0 0.105301 0 1.033389 0 0 0.108148 0 1.031474 0 0 0.105323 0.103237 0 1.034748 0 +H H8 1 0.68860384 0.20898941 0.23946180 1 0 0.09771 0 0.964599 0 0 0.105642 0 1.032192 0 0 0.10851 0 1.030221 0 0 0.105153 0.103547 0 1.03361 0 +H H9 1 0.13715061 0.29101053 0.26038394 1 0 0.097453 0 0.965858 0 0 0.10532 0 1.033374 0 0 0.108167 0 1.031459 0 0 0.105322 0.103257 0 1.034729 0 +H H10 1 0.31882111 0.75368184 0.92546766 1 0 0.093712 0 0.943361 0 0 0.103544 0 1.003375 0 0 0.106422 0 1.002497 0 0 0.099546 0.101456 0 1.004172 0 +H H11 1 0.99752109 0.74627410 0.57465565 1 0 0.093605 0 0.944675 0 0 0.103433 0 1.004565 0 0 0.106328 0 1.003668 0 0 0.099573 0.101322 0 1.0054 0 +H H12 1 0.68118519 0.24631627 0.07453392 1 0 0.093705 0 0.943314 0 0 0.103552 0 1.003326 0 0 0.106431 0 1.002446 0 0 0.099555 0.101463 0 1.004125 0 +H H13 1 0.00247759 0.25372693 0.42534364 1 0 0.093586 0 0.94466 0 0 0.103425 0 1.004536 0 0 0.106321 0 1.003637 0 0 0.099569 0.101312 0 1.005374 0 +H H14 1 0.50778577 0.87659518 0.98848536 1 0 0.0933 0 0.972713 0 0 0.10224 0 1.036676 0 0 0.104817 0 1.034919 0 0 0.089138 0.100232 0 1.038173 0 +H H15 1 0.37207620 0.62328334 0.51157961 1 0 0.093045 0 0.973621 0 0 0.102663 0 1.036673 0 0 0.105233 0 1.034919 0 0 0.089148 0.100631 0 1.038221 0 +H H16 1 0.49222091 0.12340366 0.01151539 1 0 0.093292 0 0.972684 0 0 0.10223 0 1.036653 0 0 0.104808 0 1.034895 0 0 0.089136 0.10022 0 1.038155 0 +H H17 1 0.62792247 0.37671769 0.48841968 1 0 0.093057 0 0.97352 0 0 0.102675 0 1.036584 0 0 0.105245 0 1.03483 0 0 0.089156 0.100643 0 1.038132 0 +H H18 1 0.66940990 0.03754174 0.88730308 1 0 0.108545 0 0.968681 0 0 0.117318 0 1.031831 0 0 0.120377 0 1.030484 0 0 0.095102 0.115037 0 1.033014 0 +H H19 1 0.59403402 0.46240986 0.61276024 1 0 0.108599 0 0.968103 0 0 0.117435 0 1.031319 0 0 0.120479 0 1.029984 0 0 0.094937 0.115174 0 1.032505 0 +H H20 1 0.33059219 0.96245710 0.11269688 1 0 0.108555 0 0.968685 0 0 0.117317 0 1.031834 0 0 0.120387 0 1.030474 0 0 0.09512 0.115037 0 1.033014 0 +H H21 1 0.40596763 0.53759190 0.38723829 1 0 0.108628 0 0.968071 0 0 0.117465 0 1.03129 0 0 0.120508 0 1.029954 0 0 0.094948 0.115201 0 1.032474 0 +H H22 1 0.59514265 0.06742355 0.51553939 1 0 0.313994 0 0.933065 0 0 0.291096 0 0.998797 0 0 0.30172 0 0.990084 0 0 0.304431 0.283635 0 1.004905 0 +H H23 1 0.17795631 0.43253695 0.98456940 1 0 0.312634 0 0.936109 0 0 0.290621 0 1.000451 0 0 0.301225 0 0.991788 0 0 0.304309 0.283155 0 1.006563 0 +H H24 1 0.40485763 0.93257675 0.48446144 1 0 0.313955 0 0.933109 0 0 0.29106 0 0.998841 0 0 0.301686 0 0.990126 0 0 0.304416 0.283599 0 1.004948 0 +H H25 1 0.82203975 0.56746408 0.01542981 1 0 0.312645 0 0.936135 0 0 0.290625 0 1.000485 0 0 0.301231 0 0.99182 0 0 0.304305 0.283157 0 1.006599 0 +C C26 1 0.66404721 0.11332050 0.62517490 1 0 0.323058 0 3.73619 0 0 0.257494 0 4.016483 0 0 0.278012 0 4.025317 0 0 0.175393 0.244053 0 4.010113 0 +C C27 1 0.40219381 0.38663487 0.87488461 1 0 0.322605 0 3.736233 0 0 0.257751 0 4.016499 0 0 0.278294 0 4.025324 0 0 0.17542 0.244296 0 4.010169 0 +C C28 1 0.33594639 0.88667834 0.37482547 1 0 0.323132 0 3.736192 0 0 0.257585 0 4.016484 0 0 0.278099 0 4.02532 0 0 0.175413 0.244141 0 4.010121 0 +C C29 1 0.59780486 0.61336616 0.12511468 1 0 0.322572 0 3.736265 0 0 0.257735 0 4.016515 0 0 0.278266 0 4.025337 0 0 0.175403 0.244277 0 4.010185 0 +C C30 1 0.48435129 0.95635217 0.63508776 1 0 0.555186 0 3.814819 0 0 0.505925 0 4.104131 0 0 0.536035 0 4.103592 0 0 0.238615 0.485826 0 4.103881 0 +C C31 1 0.07550721 0.54362176 0.86501636 1 0 0.55428 0 3.814831 0 0 0.50418 0 4.105387 0 0 0.534255 0 4.104927 0 0 0.238062 0.484129 0 4.105054 0 +C C32 1 0.51564755 0.04364667 0.36491277 1 0 0.55525 0 3.814872 0 0 0.505929 0 4.104247 0 0 0.536038 0 4.103713 0 0 0.238614 0.485827 0 4.104007 0 +C C33 1 0.92449471 0.45637927 0.13498236 1 0 0.554277 0 3.814772 0 0 0.504182 0 4.105362 0 0 0.534256 0 4.104901 0 0 0.238079 0.484128 0 4.105031 0 +C C34 1 0.48173937 0.93461217 0.73155768 1 0 -0.15569 0 3.764721 0 0 -0.138141 0 4.001108 0 0 -0.150671 0 4.02623 0 0 -0.019171 -0.130214 0 3.984373 0 +C C35 1 0.14774101 0.56537475 0.76854976 1 0 -0.15613 0 3.765394 0 0 -0.138443 0 4.001536 0 0 -0.150904 0 4.026544 0 0 -0.019027 -0.130576 0 3.984886 0 +C C36 1 0.51825973 0.06538594 0.26844304 1 0 -0.155788 0 3.764763 0 0 -0.138208 0 4.001165 0 0 -0.150743 0 4.026291 0 0 -0.019179 -0.13029 0 3.984445 0 +C C37 1 0.85226379 0.43462556 0.23144925 1 0 -0.156008 0 3.765255 0 0 -0.138414 0 4.001516 0 0 -0.150874 0 4.026522 0 0 -0.019036 -0.13055 0 3.984869 0 +C C38 1 0.38862208 0.84392720 0.78939997 1 0 -0.053267 0 3.730681 0 0 -0.079797 0 3.984619 0 0 -0.077402 0 4.004498 0 0 -0.079266 -0.080999 0 3.971069 0 +C C39 1 0.02181868 0.65606541 0.71072053 1 0 -0.053063 0 3.731629 0 0 -0.07948 0 3.985464 0 0 -0.077106 0 4.005325 0 0 -0.079329 -0.080674 0 3.971932 0 +C C40 1 0.61137873 0.15607164 0.21060126 1 0 -0.053221 0 3.730606 0 0 -0.079765 0 3.984538 0 0 -0.07737 0 4.004415 0 0 -0.079262 -0.080964 0 3.970992 0 +C C41 1 0.97818404 0.34393343 0.28927879 1 0 -0.053161 0 3.731586 0 0 -0.079558 0 3.985457 0 0 -0.077184 0 4.005318 0 0 -0.079357 -0.08075 0 3.971926 0 +C C42 1 0.39446367 0.82377580 0.88111584 1 0 -0.058676 0 3.73533 0 0 -0.07391 0 3.992981 0 0 -0.079018 0 4.01525 0 0 -0.082462 -0.070729 0 3.977935 0 +C C43 1 0.09887595 0.67617412 0.61899864 1 0 -0.057563 0 3.735663 0 0 -0.0728 0 3.993043 0 0 -0.077916 0 4.015318 0 0 -0.082198 -0.069606 0 3.977961 0 +C C44 1 0.60553804 0.17622231 0.11888496 1 0 -0.058659 0 3.735255 0 0 -0.073915 0 3.992919 0 0 -0.079024 0 4.015188 0 0 -0.082471 -0.070733 0 3.977873 0 +C C45 1 0.90112363 0.32382619 0.38100021 1 0 -0.057488 0 3.735631 0 0 -0.072717 0 3.992987 0 0 -0.077833 0 4.015264 0 0 -0.082152 -0.069523 0 3.977904 0 +C C46 1 0.49741747 0.89348978 0.91633040 1 0 -0.021607 0 3.716155 0 0 -0.037071 0 3.962825 0 0 -0.035392 0 3.983176 0 0 -0.076186 -0.037765 0 3.948869 0 +C C47 1 0.30656739 0.60642033 0.58374685 1 0 -0.021683 0 3.717423 0 0 -0.037568 0 3.964023 0 0 -0.035911 0 3.984426 0 0 -0.075734 -0.038228 0 3.950008 0 +C C48 1 0.50258334 0.10650906 0.08367083 1 0 -0.021589 0 3.716125 0 0 -0.037052 0 3.962788 0 0 -0.035372 0 3.983142 0 0 -0.076184 -0.037747 0 3.948841 0 +C C49 1 0.69343427 0.39358143 0.41625168 1 0 -0.021663 0 3.717419 0 0 -0.037552 0 3.964021 0 0 -0.035895 0 3.984426 0 0 -0.07572 -0.038212 0 3.950004 0 +C C50 1 0.58657426 0.98365007 0.86049532 1 0 -0.131206 0 3.686765 0 0 -0.146553 0 3.930544 0 0 -0.153237 0 3.951708 0 0 -0.084622 -0.14225 0 3.916291 0 +C C51 1 0.43043523 0.51631350 0.63957971 1 0 -0.131457 0 3.68624 0 0 -0.147218 0 3.93026 0 0 -0.153896 0 3.951423 0 0 -0.085077 -0.142923 0 3.915949 0 +C C52 1 0.41342394 0.01634877 0.13950584 1 0 -0.131239 0 3.686804 0 0 -0.146562 0 3.930587 0 0 -0.153257 0 3.951744 0 0 -0.084627 -0.142258 0 3.916331 0 +C C53 1 0.56957102 0.48368826 0.36041960 1 0 -0.131529 0 3.686267 0 0 -0.147296 0 3.930288 0 0 -0.153974 0 3.951451 0 0 -0.085096 -0.142999 0 3.915974 0 +C C54 1 0.57595302 0.00623029 0.76723724 1 0 0.235313 0 3.772542 0 0 0.227463 0 4.017406 0 0 0.236733 0 4.040008 0 0 0.104646 0.22144 0 4.002027 0 +C C55 1 0.34942440 0.49375447 0.73285344 1 0 0.234101 0 3.773378 0 0 0.226758 0 4.017741 0 0 0.236039 0 4.040301 0 0 0.104138 0.220741 0 4.002375 0 +C C56 1 0.42404320 0.99376855 0.23276320 1 0 0.235317 0 3.77245 0 0 0.227436 0 4.017357 0 0 0.236705 0 4.039962 0 0 0.104604 0.221417 0 4.001978 0 +C C57 1 0.65058249 0.50624729 0.26714524 1 0 0.23399 0 3.773434 0 0 0.226679 0 4.017808 0 0 0.235958 0 4.040369 0 0 0.104065 0.220662 0 4.00244 0 +N N58 1 0.65934142 0.09741098 0.71150587 1 0 -0.427339 0 3.208533 0 0 -0.364876 0 3.488165 0 0 -0.388381 0 3.505385 0 0 -0.340296 -0.348972 0 3.476039 0 +N N59 1 0.46818183 0.40255465 0.78855934 1 0 -0.425691 0 3.208396 0 0 -0.36349 0 3.487711 0 0 -0.38699 0 3.504913 0 0 -0.339446 -0.3476 0 3.4756 0 +N N60 1 0.34065442 0.90258713 0.28849542 1 0 -0.427291 0 3.208398 0 0 -0.364823 0 3.488013 0 0 -0.388327 0 3.505231 0 0 -0.340251 -0.348919 0 3.475889 0 +N N61 1 0.53182469 0.59744638 0.21144017 1 0 -0.425625 0 3.208425 0 0 -0.363423 0 3.487723 0 0 -0.386923 0 3.504931 0 0 -0.339404 -0.347531 0 3.47561 0 +N N62 1 0.58794047 0.04766319 0.58616806 1 0 -0.416396 0 3.337551 0 0 -0.349101 0 3.578983 0 0 -0.37248 0 3.584254 0 0 -0.377051 -0.333423 0 3.575006 0 +N N63 1 0.22147151 0.45231257 0.91391689 1 0 -0.414776 0 3.339625 0 0 -0.348155 0 3.580763 0 0 -0.371498 0 3.586089 0 0 -0.377477 -0.332505 0 3.576769 0 +N N64 1 0.41205548 0.95233639 0.41383218 1 0 -0.41646 0 3.337571 0 0 -0.349155 0 3.579024 0 0 -0.372526 0 3.584275 0 0 -0.377099 -0.333475 0 3.57505 0 +N N65 1 0.77852951 0.54768919 0.08608227 1 0 -0.414784 0 3.339614 0 0 -0.348143 0 3.580723 0 0 -0.371486 0 3.586052 0 0 -0.377445 -0.332489 0 3.576731 0 +Cl Cl66 1 0.11507629 0.30917052 0.62698173 1 0 -0.551774 0 1.034565 0 0 -0.492059 0 1.319647 0 0 -0.511017 0 1.300181 0 0 -0.280076 -0.47806 0 1.33312 0 +Cl Cl67 1 0.05128411 0.19072882 0.87307970 1 0 -0.552071 0 1.034959 0 0 -0.492245 0 1.319689 0 0 -0.511189 0 1.300216 0 0 -0.280124 -0.478254 0 1.33311 0 +Cl Cl68 1 0.88492462 0.69082979 0.37301846 1 0 -0.551786 0 1.034585 0 0 -0.492072 0 1.31966 0 0 -0.511033 0 1.300195 0 0 -0.280086 -0.478073 0 1.333133 0 +Cl Cl69 1 0.94871654 0.80927221 0.12692030 1 0 -0.55205 0 1.034939 0 0 -0.492227 0 1.319661 0 0 -0.511174 0 1.300196 0 0 -0.280115 -0.478246 0 1.3331 0 +O O70 1 0.40099914 0.89998065 0.59592632 1 0 -0.551108 0 1.935961 0 0 -0.505067 0 2.152964 0 0 -0.526651 0 2.146448 0 0 -0.295726 -0.490113 0 2.156907 0 +O O71 1 0.89642521 0.60002095 0.90417768 1 0 -0.550269 0 1.936705 0 0 -0.503906 0 2.153528 0 0 -0.525493 0 2.147104 0 0 -0.295183 -0.488934 0 2.157385 0 +O O72 1 0.59900294 0.10001820 0.40407365 1 0 -0.551128 0 1.936011 0 0 -0.50504 0 2.153017 0 0 -0.526625 0 2.146505 0 0 -0.295697 -0.490082 0 2.156958 0 +O O73 1 0.10357149 0.39998008 0.09582090 1 0 -0.550265 0 1.936758 0 0 -0.503888 0 2.153562 0 0 -0.525478 0 2.147144 0 0 -0.295184 -0.488914 0 2.157416 0 diff --git a/qmof_database/relaxed_structures/qmof-13c6706.cif b/qmof_database/relaxed_structures/qmof-13c6706.cif new file mode 100644 index 0000000000000000000000000000000000000000..f6be848bdc695779a27c83ee8d8e2f81e8e98326 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-13c6706.cif @@ -0,0 +1,131 @@ +# generated using pymatgen +data_ZnH14C17(SN4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.65431891 +_cell_length_b 9.46616231 +_cell_length_c 11.69554978 +_cell_angle_alpha 84.77583302 +_cell_angle_beta 88.51228314 +_cell_angle_gamma 81.78139233 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH14C17(SN4)2 +_chemical_formula_sum 'Zn2 H28 C34 S4 N16' +_cell_volume 944.27589657 +_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 0.64300728 0.84812204 0.77268224 1 0 0.996647 0 2.056871 0 0 0.802205 0 2.570179 0 0 0.841777 0 2.518175 0 0 0.768155 0.775456 0 2.605048 0 +Zn Zn1 1 0.35698955 0.15187637 0.22731948 1 0 0.99666 0 2.056809 0 0 0.80223 0 2.570082 0 0 0.841804 0 2.518081 0 0 0.768162 0.775478 0 2.604994 0 +H H2 1 0.50314240 0.80075087 0.05364646 1 0 0.119478 0 0.963977 0 0 0.126768 0 1.026775 0 0 0.128522 0 1.027273 0 0 0.107493 0.125682 0 1.025666 0 +H H3 1 0.49686197 0.19925080 0.94635311 1 0 0.119446 0 0.964022 0 0 0.126732 0 1.026816 0 0 0.128487 0 1.027313 0 0 0.10749 0.125647 0 1.025706 0 +H H4 1 0.45662645 0.65697766 0.23639928 1 0 0.092698 0 0.95909 0 0 0.097105 0 1.031217 0 0 0.100331 0 1.029124 0 0 0.098663 0.094641 0 1.032993 0 +H H5 1 0.54337540 0.34302510 0.76359772 1 0 0.092726 0 0.959065 0 0 0.097129 0 1.031192 0 0 0.100355 0 1.029097 0 0 0.098669 0.094664 0 1.032961 0 +H H6 1 0.58440320 0.40702615 0.27489167 1 0 0.095748 0 0.96939 0 0 0.106219 0 1.0312 0 0 0.108058 0 1.03128 0 0 0.099201 0.104625 0 1.031704 0 +H H7 1 0.41559392 0.59297763 0.72510883 1 0 0.095806 0 0.969281 0 0 0.106265 0 1.031112 0 0 0.108105 0 1.031192 0 0 0.099226 0.104672 0 1.031613 0 +H H8 1 0.77335407 0.29110782 0.13473544 1 0 0.112353 0 0.965335 0 0 0.119007 0 1.031038 0 0 0.121529 0 1.031185 0 0 0.104389 0.118002 0 1.029319 0 +H H9 1 0.22664225 0.70888631 0.86526574 1 0 0.112371 0 0.965413 0 0 0.119016 0 1.031118 0 0 0.12153 0 1.031284 0 0 0.104381 0.118013 0 1.029394 0 +H H10 1 0.88114802 0.23789830 0.91460416 1 0 0.08178 0 0.957961 0 0 0.090404 0 1.034737 0 0 0.091183 0 1.034471 0 0 0.103491 0.089502 0 1.035176 0 +H H11 1 0.11884844 0.76210228 0.08539571 1 0 0.081771 0 0.958003 0 0 0.090421 0 1.034747 0 0 0.091202 0 1.03448 0 0 0.103496 0.089513 0 1.035206 0 +H H12 1 0.03129340 0.31397284 0.97401577 1 0 0.080053 0 0.942173 0 0 0.090675 0 1.013471 0 0 0.09093 0 1.014336 0 0 0.106896 0.090024 0 1.01335 0 +H H13 1 0.96870210 0.68602665 0.02598592 1 0 0.080064 0 0.942105 0 0 0.09071 0 1.013391 0 0 0.090966 0 1.014247 0 0 0.106904 0.090063 0 1.013271 0 +H H14 1 0.07084517 0.44368777 0.77052281 1 0 0.084768 0 0.951081 0 0 0.099627 0 1.016953 0 0 0.100084 0 1.018019 0 0 0.096981 0.099575 0 1.015763 0 +H H15 1 0.92915363 0.55631279 0.22947871 1 0 0.084777 0 0.951119 0 0 0.099645 0 1.016992 0 0 0.100102 0 1.018058 0 0 0.096985 0.099594 0 1.015798 0 +H H16 1 0.13784547 0.25928394 0.79527556 1 0 0.092377 0 0.945055 0 0 0.107586 0 1.00905 0 0 0.108288 0 1.010415 0 0 0.097219 0.107049 0 1.008078 0 +H H17 1 0.86215435 0.74071768 0.20472757 1 0 0.092422 0 0.945018 0 0 0.107644 0 1.008981 0 0 0.108345 0 1.010348 0 0 0.097255 0.107108 0 1.008009 0 +H H18 1 0.81811630 0.36963091 0.68587656 1 0 0.09152 0 0.920774 0 0 0.102891 0 0.989639 0 0 0.103883 0 0.988963 0 0 0.117285 0.102059 0 0.990425 0 +H H19 1 0.18188176 0.63036649 0.31412091 1 0 0.091536 0 0.920773 0 0 0.102895 0 0.989647 0 0 0.103885 0 0.98897 0 0 0.1173 0.102064 0 0.990435 0 +H H20 1 0.99526123 0.33943156 0.60604310 1 0 0.081857 0 0.94558 0 0 0.092046 0 1.01979 0 0 0.09316 0 1.019604 0 0 0.107252 0.091458 0 1.019567 0 +H H21 1 0.00473960 0.66056363 0.39396044 1 0 0.081871 0 0.945495 0 0 0.09207 0 1.019693 0 0 0.093184 0 1.019509 0 0 0.107261 0.091487 0 1.019468 0 +H H22 1 0.23125507 0.14442029 0.58485627 1 0 0.106374 0 0.988592 0 0 0.113444 0 1.054125 0 0 0.115798 0 1.053977 0 0 0.098655 0.11058 0 1.055978 0 +H H23 1 0.76875404 0.85558035 0.41514066 1 0 0.106289 0 0.988636 0 0 0.113405 0 1.054138 0 0 0.115758 0 1.053989 0 0 0.098596 0.11054 0 1.056001 0 +H H24 1 0.36452051 0.90582885 0.53258673 1 0 0.099919 0 0.941913 0 0 0.113703 0 0.995188 0 0 0.115818 0 0.994956 0 0 0.104695 0.112186 0 0.99525 0 +H H25 1 0.63548002 0.09416749 0.46740989 1 0 0.099937 0 0.941935 0 0 0.113721 0 0.995196 0 0 0.115836 0 0.994963 0 0 0.104701 0.112206 0 0.995259 0 +H H26 1 0.23955043 0.68859795 0.56921025 1 0 0.088597 0 0.988802 0 0 0.098734 0 1.053941 0 0 0.101345 0 1.053073 0 0 0.0899 0.095686 0 1.05637 0 +H H27 1 0.76044136 0.31140264 0.43078719 1 0 0.088614 0 0.988759 0 0 0.098746 0 1.053902 0 0 0.101357 0 1.053032 0 0 0.089882 0.095697 0 1.056327 0 +H H28 1 0.97740000 0.69478905 0.66655151 1 0 0.110856 0 0.958601 0 0 0.116187 0 1.026704 0 0 0.119251 0 1.024838 0 0 0.105319 0.114195 0 1.027762 0 +H H29 1 0.02259670 0.30520944 0.33344423 1 0 0.110894 0 0.958719 0 0 0.116222 0 1.026798 0 0 0.119286 0 1.024933 0 0 0.105344 0.114226 0 1.027858 0 +C C30 1 0.66671382 0.62587291 0.99133627 1 0 0.120543 0 3.829321 0 0 0.115194 0 4.081256 0 0 0.116289 0 4.104882 0 0 0.096876 0.114276 0 4.065871 0 +C C31 1 0.33328915 0.37413085 0.00866747 1 0 0.120472 0 3.829357 0 0 0.115286 0 4.081074 0 0 0.116381 0 4.104698 0 0 0.096791 0.11437 0 4.065693 0 +C C32 1 0.56093291 0.69127424 0.07042400 1 0 -0.116335 0 3.701337 0 0 -0.132134 0 3.947453 0 0 -0.134041 0 3.968796 0 0 -0.080684 -0.130533 0 3.931726 0 +C C33 1 0.43906988 0.30872311 0.92957848 1 0 -0.116232 0 3.701016 0 0 -0.132062 0 3.947075 0 0 -0.133971 0 3.968416 0 0 -0.08063 -0.130466 0 3.931349 0 +C C34 1 0.53554691 0.60944169 0.17176450 1 0 -0.058379 0 3.731701 0 0 -0.078715 0 3.99179 0 0 -0.081421 0 4.013315 0 0 -0.089136 -0.076936 0 3.977271 0 +C C35 1 0.46445615 0.39056105 0.82823504 1 0 -0.058393 0 3.731574 0 0 -0.078715 0 3.991645 0 0 -0.081419 0 4.013169 0 0 -0.089143 -0.076933 0 3.977115 0 +C C36 1 0.61092341 0.46679701 0.19453147 1 0 -0.043802 0 3.726269 0 0 -0.06222 0 3.980016 0 0 -0.062992 0 4.001784 0 0 -0.086399 -0.061768 0 3.965744 0 +C C37 1 0.38908053 0.53320034 0.80547097 1 0 -0.043924 0 3.726274 0 0 -0.062341 0 3.980036 0 0 -0.063114 0 4.001805 0 0 -0.086448 -0.061891 0 3.96576 0 +C C38 1 0.71638699 0.40105286 0.11770536 1 0 -0.138447 0 3.72773 0 0 -0.153856 0 3.981863 0 0 -0.157644 0 4.002108 0 0 -0.0895 -0.151353 0 3.967066 0 +C C39 1 0.28361546 0.59894663 0.88229698 1 0 -0.138454 0 3.727742 0 0 -0.153846 0 3.981875 0 0 -0.157632 0 4.00212 0 0 -0.089496 -0.151345 0 3.967076 0 +C C40 1 0.74282183 0.48433902 0.01562605 1 0 0.088234 0 3.781305 0 0 0.063736 0 4.02497 0 0 0.066932 0 4.046715 0 0 0.10378 0.061447 0 4.010764 0 +C C41 1 0.25718169 0.51565401 0.98437926 1 0 0.08835 0 3.78134 0 0 0.063801 0 4.025014 0 0 0.067 0 4.046757 0 0 0.103888 0.061509 0 4.010807 0 +C C42 1 0.94708288 0.32961050 0.90375168 1 0 -0.014963 0 3.617931 0 0 -0.087645 0 3.876611 0 0 -0.083862 0 3.886628 0 0 -0.054331 -0.08978 0 3.870096 0 +C C43 1 0.05291460 0.67039113 0.09624981 1 0 -0.014936 0 3.617907 0 0 -0.087655 0 3.876657 0 0 -0.083866 0 3.886672 0 0 -0.054362 -0.089814 0 3.870161 0 +C C44 1 0.03194636 0.33849852 0.78840854 1 0 -0.153947 0 3.686226 0 0 -0.197562 0 3.947908 0 0 -0.199552 0 3.960859 0 0 -0.16269 -0.196268 0 3.939216 0 +C C45 1 0.96805112 0.66150311 0.21159295 1 0 -0.153977 0 3.686356 0 0 -0.197619 0 3.948086 0 0 -0.199611 0 3.961042 0 0 -0.162676 -0.196313 0 3.939388 0 +C C46 1 0.93626713 0.30959822 0.68708047 1 0 -0.014033 0 3.615317 0 0 -0.090723 0 3.875908 0 0 -0.08744 0 3.886141 0 0 -0.048603 -0.092794 0 3.869085 0 +C C47 1 0.06373396 0.69040236 0.31292012 1 0 -0.014058 0 3.615277 0 0 -0.090758 0 3.87592 0 0 -0.087462 0 3.886122 0 0 -0.048628 -0.092832 0 3.869098 0 +C C48 1 0.02907955 0.04972692 0.65341092 1 0 0.090138 0 3.78826 0 0 0.065674 0 4.030304 0 0 0.06846 0 4.05303 0 0 0.107033 0.063925 0 4.014806 0 +C C49 1 0.97092357 0.95027480 0.34658355 1 0 0.090203 0 3.78823 0 0 0.065821 0 4.030213 0 0 0.068607 0 4.052939 0 0 0.107093 0.064074 0 4.014716 0 +C C50 1 0.17698310 0.04749332 0.60152254 1 0 -0.120931 0 3.714314 0 0 -0.135977 0 3.965161 0 0 -0.139291 0 3.986126 0 0 -0.085186 -0.133273 0 3.951849 0 +C C51 1 0.82301183 0.95250845 0.39846704 1 0 -0.120857 0 3.71388 0 0 -0.135996 0 3.964766 0 0 -0.13931 0 3.98573 0 0 -0.085131 -0.133291 0 3.951465 0 +C C52 1 0.24920175 0.91480274 0.57304664 1 0 -0.039013 0 3.717018 0 0 -0.060849 0 3.974994 0 0 -0.062405 0 3.997121 0 0 -0.084405 -0.059916 0 3.959887 0 +C C53 1 0.75079372 0.08520329 0.42694520 1 0 -0.039069 0 3.716875 0 0 -0.060892 0 3.974856 0 0 -0.062449 0 3.996983 0 0 -0.084443 -0.059962 0 3.959753 0 +C C54 1 0.17791595 0.78931602 0.59567874 1 0 -0.059818 0 3.736493 0 0 -0.078369 0 3.992361 0 0 -0.080666 0 4.014547 0 0 -0.090851 -0.076017 0 3.977447 0 +C C55 1 0.82208416 0.21068348 0.40432196 1 0 -0.059772 0 3.736363 0 0 -0.078333 0 3.992227 0 0 -0.08063 0 4.014412 0 0 -0.09077 -0.075976 0 3.977299 0 +C C56 1 0.03247554 0.79114746 0.64881322 1 0 -0.1332 0 3.718275 0 0 -0.148691 0 3.9698 0 0 -0.150929 0 3.989869 0 0 -0.088301 -0.147205 0 3.95533 0 +C C57 1 0.96753156 0.20885203 0.35118984 1 0 -0.133347 0 3.718136 0 0 -0.148797 0 3.969641 0 0 -0.151033 0 3.989708 0 0 -0.088382 -0.147306 0 3.955161 0 +C C58 1 0.95794394 0.92510284 0.67793813 1 0 0.121246 0 3.8378 0 0 0.112085 0 4.093653 0 0 0.113017 0 4.118098 0 0 0.095355 0.111448 0 4.077133 0 +C C59 1 0.04206029 0.07489240 0.32206188 1 0 0.121338 0 3.837804 0 0 0.112084 0 4.093728 0 0 0.113011 0 4.118175 0 0 0.095335 0.111452 0 4.077197 0 +C C60 1 0.65254083 0.68097865 0.55808707 1 0 0.311816 0 4.08078 0 0 0.291892 0 4.380407 0 0 0.315773 0 4.392461 0 0 0.149703 0.276016 0 4.371752 0 +C C61 1 0.34746885 0.31902526 0.44190536 1 0 0.312107 0 4.081062 0 0 0.292196 0 4.380663 0 0 0.316076 0 4.39271 0 0 0.149883 0.27633 0 4.372007 0 +C C62 1 0.34244692 0.97620561 0.88899076 1 0 0.315694 0 4.084643 0 0 0.296195 0 4.381231 0 0 0.319951 0 4.394814 0 0 0.153548 0.281259 0 4.36823 0 +C C63 1 0.65755480 0.02379821 0.11100789 1 0 0.315618 0 4.084409 0 0 0.29612 0 4.381 0 0 0.319877 0 4.394586 0 0 0.153505 0.281183 0 4.368001 0 +S S64 1 0.69978411 0.58515001 0.45276887 1 0 -0.341697 0 2.069009 0 0 -0.320975 0 2.355864 0 0 -0.336198 0 2.352864 0 0 -0.144157 -0.310075 0 2.358693 0 +S S65 1 0.30021247 0.41485049 0.54723700 1 0 -0.341936 0 2.068729 0 0 -0.321223 0 2.355564 0 0 -0.336449 0 2.35256 0 0 -0.144224 -0.310325 0 2.358392 0 +S S66 1 0.18269660 0.00730321 0.96119534 1 0 -0.327171 0 2.100536 0 0 -0.313132 0 2.419872 0 0 -0.327109 0 2.416719 0 0 -0.150498 -0.303314 0 2.419177 0 +S S67 1 0.81729923 0.99269414 0.03880563 1 0 -0.32711 0 2.100712 0 0 -0.313072 0 2.420043 0 0 -0.327047 0 2.416892 0 0 -0.150466 -0.303246 0 2.419344 0 +N N68 1 0.81447701 0.96753735 0.72728193 1 0 -0.283089 0 3.26446 0 0 -0.22093 0 3.585563 0 0 -0.23415 0 3.594623 0 0 -0.218195 -0.212202 0 3.579195 0 +N N69 1 0.18552523 0.03246324 0.27271777 1 0 -0.283184 0 3.264636 0 0 -0.220981 0 3.585747 0 0 -0.234202 0 3.594806 0 0 -0.2182 -0.212253 0 3.579375 0 +N N70 1 0.79339357 0.10734343 0.73328772 1 0 -0.0453 0 2.853181 0 0 -0.065552 0 3.124083 0 0 -0.057496 0 3.132684 0 0 -0.065747 -0.070247 0 3.118089 0 +N N71 1 0.20660635 0.89265716 0.26671206 1 0 -0.045282 0 2.853251 0 0 -0.065554 0 3.124148 0 0 -0.057498 0 3.132745 0 0 -0.065753 -0.070244 0 3.118153 0 +N N72 1 0.92090548 0.15798091 0.68882518 1 0 0.018714 0 3.523447 0 0 0.136469 0 3.707377 0 0 0.126351 0 3.730532 0 0 -0.115796 0.142115 0 3.693395 0 +N N73 1 0.07909691 0.84201862 0.31117374 1 0 0.018722 0 3.523527 0 0 0.136476 0 3.707415 0 0 0.12636 0 3.730571 0 0 -0.11578 0.142114 0 3.693446 0 +N N74 1 0.71938719 0.67369243 0.88450531 1 0 -0.285997 0 3.24596 0 0 -0.226741 0 3.56263 0 0 -0.239472 0 3.57223 0 0 -0.216352 -0.218396 0 3.55649 0 +N N75 1 0.28061160 0.32630814 0.11549536 1 0 -0.286038 0 3.245977 0 0 -0.226854 0 3.562624 0 0 -0.239586 0 3.572223 0 0 -0.21639 -0.218513 0 3.556501 0 +N N76 1 0.82119693 0.57278679 0.84372130 1 0 -0.05817 0 2.889324 0 0 -0.06963 0 3.160415 0 0 -0.063423 0 3.17105 0 0 -0.069902 -0.073277 0 3.153129 0 +N N77 1 0.17880184 0.42721380 0.15627851 1 0 -0.05816 0 2.889306 0 0 -0.069585 0 3.160408 0 0 -0.063377 0 3.171041 0 0 -0.069888 -0.073245 0 3.153133 0 +N N78 1 0.83701676 0.45889950 0.92136784 1 0 0.021967 0 3.494783 0 0 0.134468 0 3.684077 0 0 0.124911 0 3.706354 0 0 -0.116051 0.139965 0 3.670084 0 +N N79 1 0.16298566 0.54110001 0.07863279 1 0 0.021864 0 3.494834 0 0 0.134328 0 3.684219 0 0 0.124765 0 3.706496 0 0 -0.116106 0.139868 0 3.670166 0 +N N80 1 0.61556387 0.75488498 0.63407496 1 0 -0.598083 0 3.014982 0 0 -0.53093 0 3.327204 0 0 -0.553043 0 3.325508 0 0 -0.425444 -0.515666 0 3.327761 0 +N N81 1 0.38442992 0.24511873 0.36593163 1 0 -0.598188 0 3.015559 0 0 -0.531059 0 3.327795 0 0 -0.553166 0 3.326096 0 0 -0.425578 -0.515807 0 3.328366 0 +N N82 1 0.46183474 0.95395055 0.83690871 1 0 -0.590992 0 3.023836 0 0 -0.517676 0 3.336455 0 0 -0.540503 0 3.334174 0 0 -0.429674 -0.502155 0 3.336089 0 +N N83 1 0.53816130 0.04605319 0.16309524 1 0 -0.590949 0 3.023407 0 0 -0.517628 0 3.336027 0 0 -0.540459 0 3.333748 0 0 -0.429639 -0.502106 0 3.335669 0 diff --git a/qmof_database/relaxed_structures/qmof-14f9393.cif b/qmof_database/relaxed_structures/qmof-14f9393.cif new file mode 100644 index 0000000000000000000000000000000000000000..36116970e6d98b2fe617024054023a9b04aedaaa --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-14f9393.cif @@ -0,0 +1,79 @@ +# generated using pymatgen +data_AlH6C9O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.63912760 +_cell_length_b 8.75502468 +_cell_length_c 15.37870646 +_cell_angle_alpha 77.27033583 +_cell_angle_beta 78.03861956 +_cell_angle_gamma 75.86943441 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlH6C9O7 +_chemical_formula_sum 'Al2 H12 C18 O14' +_cell_volume 834.34274022 +_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 0.49980093 0.50023041 0.49996751 1 2.504512 0 0.398906 1.631431 0 2.599333 0 +Al Al1 1 0.99985969 0.50015498 0.49999273 1 2.504043 0 0.39665 1.638277 0 2.586541 0 +H H2 1 0.23536515 0.38747500 0.60919880 1 0.604485 0 0.355124 0.43035 0 0.853237 0 +H H3 1 0.76467297 0.61207068 0.39065981 1 0.605521 0 0.355362 0.430551 0 0.853461 0 +H H4 1 0.10730433 0.40434186 0.23760678 1 0.081541 0 0.110574 0.122546 0 1.007903 0 +H H5 1 0.89571335 0.59175838 0.76274784 1 0.081555 0 0.110665 0.122663 0 1.0079 0 +H H6 1 0.34198248 0.41112959 0.77816956 1 0.066059 0 0.103154 0.107067 0 1.009758 0 +H H7 1 0.26387264 0.40770287 0.94083056 1 0.125534 0 0.104026 0.119387 0 1.066524 0 +H H8 1 0.65404458 0.59414452 0.22137433 1 0.075244 0 0.102915 0.106044 0 1.009363 0 +H H9 1 0.73215715 0.59763223 0.05876733 1 0.130223 0 0.104536 0.117729 0 1.068769 0 +H H10 1 0.19266218 0.13526494 0.52230665 1 0.637752 0 0.315592 0.357665 0 0.951317 0 +H H11 1 0.80696458 0.86509597 0.47759852 1 0.63932 0 0.315917 0.358264 0 0.950144 0 +H H12 1 0.04407818 0.36040350 0.11622781 1 0.620043 0 0.339494 0.367677 0 0.873333 0 +H H13 1 0.96155189 0.63259402 0.88446154 1 0.612852 0 0.337662 0.365752 0 0.878249 0 +C C14 1 0.67884994 0.49823036 0.66068181 1 1.581176 0 0.273621 0.654053 0 4.066949 0 +C C15 1 0.83229358 0.21381412 0.50204723 1 1.539407 0 0.254508 0.597154 0 4.110738 0 +C C16 1 0.32066767 0.50224083 0.33928567 1 1.578165 0 0.273794 0.653831 0 4.067741 0 +C C17 1 0.16728362 0.78654011 0.49790294 1 1.54272 0 0.254502 0.596553 0 4.110335 0 +C C18 1 0.10096160 0.95765917 0.50486483 1 0.553328 0 0.05987 0.032444 0 4.072833 0 +C C19 1 0.89863991 0.04274412 0.49503329 1 0.618056 0 0.060227 0.032925 0 4.07262 0 +C C20 1 0.37442674 0.49925003 0.24090351 1 -0.050441 0 -0.017128 -0.015684 0 4.02752 0 +C C21 1 0.62506409 0.50141152 0.75904988 1 -0.035859 0 -0.016814 -0.014433 0 4.028957 0 +C C22 1 0.24651150 0.44610221 0.19770171 1 0.038724 0 -0.103284 -0.245179 0 4.002509 0 +C C23 1 0.29350774 0.44254617 0.10522580 1 0.396288 0 0.087775 0.26996 0 4.016278 0 +C C24 1 0.75505393 0.55192397 0.80248481 1 0.015358 0 -0.103503 -0.246159 0 4.000933 0 +C C25 1 0.70864464 0.55498596 0.89503516 1 0.421998 0 0.08838 0.271911 0 4.011323 0 +C C26 1 0.44493173 0.45210383 0.81064147 1 -0.017332 0 -0.100586 -0.128042 0 4.049258 0 +C C27 1 0.40117845 0.45146150 0.90288078 1 -0.059426 0 -0.100851 -0.13991 0 4.005186 0 +C C28 1 0.55272891 0.55104969 0.18911094 1 -0.087212 0 -0.100133 -0.125405 0 4.045781 0 +C C29 1 0.59657852 0.55169449 0.09686565 1 0.009155 0 -0.1008 -0.139036 0 4.004376 0 +C C30 1 0.47232482 0.49807651 0.04961450 1 0.019722 0 -0.008704 -0.007608 0 3.884578 0 +C C31 1 0.52775637 0.50213563 0.95040796 1 0.053884 0 -0.009009 -0.009138 0 3.887229 0 +O O32 1 0.53975365 0.47278511 0.62269717 1 -1.263925 0 -0.233015 -0.598018 0 2.344545 0 +O O33 1 0.97116978 0.28056280 0.51868843 1 -1.26623 0 -0.24206 -0.615699 0 2.398692 0 +O O34 1 0.13811124 0.48114012 0.37908618 1 -1.270374 0 -0.238227 -0.595345 0 2.328215 0 +O O35 1 0.35414919 0.71629591 0.50747310 1 -1.24829 0 -0.227444 -0.548101 0 2.346464 0 +O O36 1 0.45977572 0.52770817 0.37726540 1 -1.26188 0 -0.233122 -0.59805 0 2.345486 0 +O O37 1 0.02835499 0.71977277 0.48129105 1 -1.264987 0 -0.241769 -0.614721 0 2.398093 0 +O O38 1 0.86151596 0.51903471 0.62089325 1 -1.270957 0 -0.238205 -0.595428 0 2.328284 0 +O O39 1 0.64543219 0.28409233 0.49250449 1 -1.246228 0 -0.227314 -0.548129 0 2.346673 0 +O O40 1 0.25207274 0.42451336 0.54440972 1 -1.407902 0 -0.445841 -0.98277 0 2.191241 0 +O O41 1 0.74763428 0.57580793 0.45551800 1 -1.408732 0 -0.446229 -0.983082 0 2.19062 0 +O O42 1 0.25397944 0.01982496 0.52089883 1 -1.109629 0 -0.342397 -0.382949 0 2.352486 0 +O O43 1 0.74564024 0.98052985 0.47902382 1 -1.113203 0 -0.342844 -0.383773 0 2.351693 0 +O O44 1 0.16149899 0.38398279 0.06925276 1 -1.140271 0 -0.342221 -0.434299 0 2.344667 0 +O O45 1 0.84347514 0.61008044 0.93135725 1 -1.133787 0 -0.341754 -0.433277 0 2.346981 0 diff --git a/qmof_database/relaxed_structures/qmof-1910e29.cif b/qmof_database/relaxed_structures/qmof-1910e29.cif new file mode 100644 index 0000000000000000000000000000000000000000..a8cb2188f6aa60ae0a6e3563ffe029ff203d4aee --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1910e29.cif @@ -0,0 +1,188 @@ +# generated using pymatgen +data_CdH9C17(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.37930806 +_cell_length_b 12.52673621 +_cell_length_c 13.47740000 +_cell_angle_alpha 111.03525566 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH9C17(NO)4 +_chemical_formula_sum 'Cd4 H36 C68 N16 O16' +_cell_volume 1635.54129760 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.72457817 0.56945841 0.82554047 1 0 1.093411 0 1.737373 0 0 0.894062 0 2.188182 0 0 0.947569 0 2.142035 0 1.261821 0 0.8031 0.856116 0 2.219825 0 +Cd Cd1 1 0.22457855 0.43054148 0.67445920 1 0 1.093436 0 1.73733 0 0 0.894072 0 2.188135 0 0 0.947581 0 2.141987 0 1.261826 0 0.803108 0.856128 0 2.219776 0 +Cd Cd2 1 0.27542202 0.43054148 0.17445994 1 0 1.093404 0 1.737343 0 0 0.894059 0 2.188149 0 0 0.947567 0 2.142003 0 1.261827 0 0.803096 0.856114 0 2.219791 0 +Cd Cd3 1 0.77542163 0.56945841 0.32554047 1 0 1.093411 0 1.737376 0 0 0.894051 0 2.18818 0 0 0.94756 0 2.142034 0 1.261822 0 0.80309 0.856106 0 2.219821 0 +H H4 1 0.50749915 0.59341079 0.43295131 1 0 0.11343 0 0.950522 0 0 0.122273 0 1.015107 0 0 0.125288 0 1.013728 0 0.132868 0 0.107966 0.120153 0 1.015978 0 +H H5 1 0.00750146 0.40659082 0.06704967 1 0 0.113452 0 0.950456 0 0 0.122312 0 1.015022 0 0 0.12532 0 1.013649 0 0.132824 0 0.107982 0.120191 0 1.015893 0 +H H6 1 0.49250008 0.40658996 0.56704864 1 0 0.113429 0 0.950481 0 0 0.122281 0 1.015054 0 0 0.125269 0 1.013706 0 0.132849 0 0.107966 0.120161 0 1.015925 0 +H H7 1 0.99249969 0.59340908 0.93295074 1 0 0.113448 0 0.950461 0 0 0.122309 0 1.015021 0 0 0.125288 0 1.013684 0 0.132831 0 0.107985 0.120188 0 1.015892 0 +H H8 1 0.70254394 0.80957231 0.03347096 1 0 0.088836 0 0.91438 0 0 0.101969 0 0.967377 0 0 0.104224 0 0.965783 0 0.106002 0 0.123195 0.100307 0 0.968599 0 +H H9 1 0.20254144 0.19042587 0.46653036 1 0 0.088848 0 0.914362 0 0 0.101974 0 0.967367 0 0 0.104229 0 0.965771 0 0.10602 0 0.12319 0.100313 0 0.96859 0 +H H10 1 0.29745817 0.19042502 0.96652934 1 0 0.088867 0 0.914378 0 0 0.101986 0 0.967389 0 0 0.104241 0 0.965794 0 0.10601 0 0.123207 0.100326 0 0.968611 0 +H H11 1 0.79745586 0.80957231 0.53347022 1 0 0.088848 0 0.914388 0 0 0.101944 0 0.967427 0 0 0.104198 0 0.965832 0 0.106011 0 0.123196 0.100285 0 0.968645 0 +H H12 1 0.83784776 0.97961408 0.11769727 1 0 0.108829 0 0.967115 0 0 0.118449 0 1.028045 0 0 0.121166 0 1.027823 0 0.093157 0 0.109279 0.116487 0 1.028391 0 +H H13 1 0.33784718 0.02038582 0.38230240 1 0 0.108813 0 0.967109 0 0 0.118433 0 1.028044 0 0 0.121152 0 1.027822 0 0.093152 0 0.109262 0.116471 0 1.028389 0 +H H14 1 0.16215243 0.02038496 0.88230211 1 0 0.108822 0 0.967117 0 0 0.118439 0 1.028046 0 0 0.121157 0 1.027825 0 0.09374 0 0.109267 0.116476 0 1.028392 0 +H H15 1 0.66215300 0.97961408 0.61769802 1 0 0.108831 0 0.967114 0 0 0.118453 0 1.028034 0 0 0.121174 0 1.027812 0 0.093422 0 0.109267 0.116491 0 1.02838 0 +H H16 1 0.32705552 0.73035714 0.46384987 1 0 0.10479 0 0.935644 0 0 0.117506 0 0.989579 0 0 0.120127 0 0.988939 0 0.09949 0 0.108172 0.115588 0 0.990262 0 +H H17 1 0.82705610 0.26964533 0.03615213 1 0 0.104783 0 0.935632 0 0 0.117517 0 0.989547 0 0 0.120138 0 0.988907 0 0.099447 0 0.108163 0.115598 0 0.990231 0 +H H18 1 0.67294467 0.26964362 0.53615082 1 0 0.104789 0 0.935624 0 0 0.117509 0 0.989553 0 0 0.120131 0 0.988912 0 0.099486 0 0.108161 0.115591 0 0.990236 0 +H H19 1 0.17294313 0.73035543 0.96384782 1 0 0.104775 0 0.935636 0 0 0.117512 0 0.98955 0 0 0.120133 0 0.98891 0 0.099435 0 0.108163 0.115592 0 0.990234 0 +H H20 1 0.90198691 0.72355331 0.74841421 1 0 0.086786 0 0.970271 0 0 0.088472 0 1.04381 0 0 0.091498 0 1.040916 0 0.160941 0 0.11404 0.086222 0 1.045948 0 +H H21 1 0.40198730 0.27644573 0.75158591 1 0 0.086804 0 0.970245 0 0 0.088493 0 1.043778 0 0 0.091519 0 1.040883 0 0.160957 0 0.114054 0.086243 0 1.045916 0 +H H22 1 0.09801328 0.27644573 0.25158443 1 0 0.086733 0 0.97035 0 0 0.088433 0 1.043864 0 0 0.091459 0 1.040969 0 0.160975 0 0.114035 0.086183 0 1.046002 0 +H H23 1 0.59801289 0.72355417 0.24841524 1 0 0.086784 0 0.970273 0 0 0.088476 0 1.043806 0 0 0.091502 0 1.040911 0 0.160962 0 0.114043 0.086226 0 1.045944 0 +H H24 1 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-1.195121 0 -0.348784 -0.353369 0 3.426632 0 +N N112 1 0.79716008 0.75853635 0.88797503 1 0 -0.352221 0 3.282688 0 0 -0.273345 0 3.548458 0 0 -0.293487 0 3.567224 0 -1.237341 0 -0.334603 -0.259501 0 3.53537 0 +N N113 1 0.29715950 0.24146269 0.61202584 1 0 -0.352235 0 3.282687 0 0 -0.273355 0 3.548453 0 0 -0.293499 0 3.56722 0 -1.237332 0 -0.334596 -0.259512 0 3.535367 0 +N N114 1 0.20284011 0.24146184 0.11202407 1 0 -0.352233 0 3.282713 0 0 -0.273357 0 3.548483 0 0 -0.293502 0 3.567254 0 -1.237327 0 -0.3346 -0.259514 0 3.535396 0 +N N115 1 0.70283972 0.75853721 0.38797531 1 0 -0.352234 0 3.282688 0 0 -0.273362 0 3.54846 0 0 -0.293504 0 3.567221 0 -1.23746 0 -0.334602 -0.25952 0 3.535373 0 +N N116 1 0.74062933 0.53212846 0.47903154 1 0 -0.438127 0 3.183962 0 0 -0.372187 0 3.456487 0 0 -0.392812 0 3.474992 0 -1.194292 0 -0.350677 -0.357698 0 3.443235 0 +N N117 1 0.24063068 0.46787144 0.02096813 1 0 -0.438079 0 3.184095 0 0 -0.372133 0 3.456625 0 0 -0.392753 0 3.475124 0 -1.194276 0 -0.350661 -0.357644 0 3.443371 0 +N N118 1 0.25936989 0.46787144 0.52096813 1 0 -0.438068 0 3.183957 0 0 -0.372133 0 3.456494 0 0 -0.392753 0 3.47499 0 -1.19428 0 -0.350662 -0.357643 0 3.443239 0 +N N119 1 0.75937047 0.53212846 0.97903228 1 0 -0.438076 0 3.184079 0 0 -0.372119 0 3.456586 0 0 -0.39274 0 3.475084 0 -1.194273 0 -0.350641 -0.357629 0 3.443333 0 +N N120 1 0.17899748 0.95886904 0.67047173 1 0 -0.409319 0 2.556281 0 0 -0.389833 0 2.768159 0 0 -0.399329 0 2.780187 0 -1.154062 0 -0.316838 -0.38352 0 2.76024 0 +N N121 1 0.67899613 0.04113086 0.82953016 1 0 -0.409363 0 2.555794 0 0 -0.38987 0 2.767665 0 0 -0.399367 0 2.779696 0 -1.153973 0 -0.316845 -0.383558 0 2.759744 0 +N N122 1 0.82100271 0.04113086 0.32952868 1 0 -0.409355 0 2.556222 0 0 -0.389864 0 2.768091 0 0 -0.399359 0 2.780121 0 -1.154026 0 -0.316862 -0.383553 0 2.760171 0 +N N123 1 0.32100502 0.95886989 0.17046905 1 0 -0.409318 0 2.555753 0 0 -0.389827 0 2.767617 0 0 -0.399323 0 2.779648 0 -1.153976 0 -0.316814 -0.383514 0 2.759698 0 +O O124 1 0.91308302 0.45831272 0.75871803 1 0 -0.577493 0 2.005126 0 0 -0.520817 0 2.25167 0 0 -0.546288 0 2.242707 0 -1.138558 0 -0.304544 -0.503075 0 2.257424 0 +O O125 1 0.41308245 0.54168717 0.74128164 1 0 -0.57751 0 2.005108 0 0 -0.520828 0 2.25164 0 0 -0.546301 0 2.242677 0 -1.138568 0 -0.304559 -0.503087 0 2.257393 0 +O O126 1 0.08691716 0.54168717 0.24128164 1 0 -0.577504 0 2.005117 0 0 -0.520835 0 2.251668 0 0 -0.546309 0 2.24271 0 -1.13857 0 -0.304558 -0.503095 0 2.257423 0 +O O127 1 0.58691677 0.45831272 0.25871803 1 0 -0.577484 0 2.00511 0 0 -0.5208 0 2.251627 0 0 -0.546274 0 2.24267 0 -1.13856 0 -0.304541 -0.50306 0 2.257382 0 +O O128 1 0.01304904 0.35640587 0.60583828 1 0 -0.64012 0 2.054966 0 0 -0.569573 0 2.29245 0 0 -0.597599 0 2.281131 0 -1.166533 0 -0.325696 -0.549933 0 2.299274 0 +O O129 1 0.51304865 0.64359403 0.89416139 1 0 -0.640124 0 2.054955 0 0 -0.569583 0 2.292448 0 0 -0.597608 0 2.281127 0 -1.166521 0 -0.325676 -0.549943 0 2.299272 0 +O O130 1 0.98695115 0.64359318 0.39416111 1 0 -0.6401 0 2.054964 0 0 -0.569553 0 2.292451 0 0 -0.597577 0 2.281131 0 -1.166521 0 -0.325684 -0.549913 0 2.299275 0 +O O131 1 0.48695154 0.35640672 0.10583856 1 0 -0.640122 0 2.055053 0 0 -0.569586 0 2.292541 0 0 -0.597612 0 2.28122 0 -1.166518 0 -0.32571 -0.549946 0 2.299364 0 +O O132 1 0.98435560 0.30942397 0.41108051 1 0 -0.535286 0 2.082741 0 0 -0.484797 0 2.303232 0 0 -0.507286 0 2.289954 0 -1.17285 0 -0.325784 -0.469389 0 2.311165 0 +O O133 1 0.48435502 0.69057763 0.08891972 1 0 -0.535324 0 2.082808 0 0 -0.484828 0 2.303303 0 0 -0.507316 0 2.29002 0 -1.172794 0 -0.325774 -0.469419 0 2.311233 0 +O O134 1 0.01564362 0.69057678 0.58891944 1 0 -0.535332 0 2.082747 0 0 -0.484835 0 2.303245 0 0 -0.507326 0 2.289966 0 -1.172585 0 -0.325782 -0.469427 0 2.311177 0 +O O135 1 0.51564420 0.30942397 0.91108051 1 0 -0.535325 0 2.082771 0 0 -0.484813 0 2.303269 0 0 -0.507301 0 2.289987 0 -1.172853 0 -0.325781 -0.469404 0 2.311201 0 +O O136 1 0.88654272 0.39090396 0.30859076 1 0 -0.558287 0 1.956675 0 0 -0.501286 0 2.186875 0 0 -0.524866 0 2.177924 0 -1.13816 0 -0.296461 -0.484896 0 2.192162 0 +O O137 1 0.38654214 0.60909679 0.19140919 1 0 -0.558221 0 1.956639 0 0 -0.50127 0 2.186884 0 0 -0.524852 0 2.177934 0 -1.13831 0 -0.296446 -0.484884 0 2.192179 0 +O O138 1 0.11345650 0.60909679 0.69140919 1 0 -0.558273 0 1.95667 0 0 -0.501272 0 2.186872 0 0 -0.52485 0 2.177919 0 -1.138305 0 -0.296455 -0.484888 0 2.192174 0 +O O139 1 0.61345804 0.39090396 0.80859076 1 0 -0.558239 0 1.956578 0 0 -0.501283 0 2.186837 0 0 -0.524864 0 2.177885 0 -1.138149 0 -0.296449 -0.484897 0 2.192134 0 diff --git a/qmof_database/relaxed_structures/qmof-1bcb229.cif b/qmof_database/relaxed_structures/qmof-1bcb229.cif new file mode 100644 index 0000000000000000000000000000000000000000..59382f6f4d6a68d286940aabab48488b95dc4938 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1bcb229.cif @@ -0,0 +1,101 @@ +# generated using pymatgen +data_ZnH5C9NO5F6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.17751008 +_cell_length_b 8.53194280 +_cell_length_c 11.13240189 +_cell_angle_alpha 107.04266672 +_cell_angle_beta 89.99948673 +_cell_angle_gamma 89.99932983 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH5C9NO5F6 +_chemical_formula_sum 'Zn2 H10 C18 N2 O10 F12' +_cell_volume 651.79035724 +_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 0.99999724 0.49999653 0.50000271 1 0 1.2102 0 1.728978 0 0 1.056227 0 2.185223 0 0 1.102394 0 2.123815 0 0 0.688046 1.023581 0 2.227776 0 +Zn Zn1 1 0.49999934 0.49999863 0.50000194 1 0 1.210125 0 1.728751 0 0 1.056115 0 2.184973 0 0 1.102285 0 2.123568 0 0 0.688117 1.023469 0 2.227524 0 +H H2 1 0.75000183 0.12027928 0.77460666 1 0 0.313268 0 0.814675 0 0 0.305032 0 0.852806 0 0 0.311398 0 0.849179 0 0 0.353466 0.300356 0 0.855763 0 +H H3 1 0.25000660 0.87972172 0.22538909 1 0 0.313277 0 0.814674 0 0 0.305036 0 0.852794 0 0 0.311404 0 0.849166 0 0 0.353471 0.300373 0 0.855722 0 +H H4 1 0.74999348 0.90059351 0.59196725 1 0 0.12351 0 0.920505 0 0 0.129799 0 0.983534 0 0 0.133727 0 0.97873 0 0 0.130387 0.126722 0 0.987393 0 +H H5 1 0.24999824 0.09940503 0.40802884 1 0 0.12365 0 0.920475 0 0 0.12981 0 0.983577 0 0 0.133748 0 0.978761 0 0 0.130399 0.126707 0 0.987473 0 +H H6 1 0.75000667 0.57625456 0.82464800 1 0 0.131587 0 0.907931 0 0 0.139502 0 0.967204 0 0 0.143953 0 0.962747 0 0 0.113684 0.136072 0 0.9708 0 +H H7 1 0.25000733 0.42375131 0.17535247 1 0 0.131661 0 0.907862 0 0 0.139549 0 0.967146 0 0 0.144009 0 0.962692 0 0 0.113711 0.136128 0 0.970721 0 +H H8 1 0.75000634 0.82511812 0.01375992 1 0 0.112081 0 0.978713 0 0 0.112833 0 1.050966 0 0 0.116623 0 1.048523 0 0 0.097464 0.10998 0 1.053026 0 +H H9 1 0.25001184 0.17488773 0.98624323 1 0 0.112094 0 0.97879 0 0 0.112878 0 1.050989 0 0 0.116634 0 1.04858 0 0 0.097454 0.109758 0 1.05343 0 +H H10 1 0.75000608 0.10657394 0.98108028 1 0 0.103929 0 0.950088 0 0 0.110462 0 1.015505 0 0 0.113772 0 1.012494 0 0 0.121328 0.107942 0 1.01791 0 +H H11 1 0.25001350 0.89342828 0.01891665 1 0 0.104047 0 0.950032 0 0 0.110471 0 1.015548 0 0 0.113763 0 1.012559 0 0 0.121319 0.107955 0 1.018034 0 +C C12 1 0.74999302 0.87678687 0.68230500 1 0 0.049754 0 3.544143 0 0 0.000411 0 3.809003 0 0 0.008185 0 3.817819 0 0 0.056985 -0.005021 0 3.804021 0 +C C13 1 0.24999451 0.12321534 0.31769283 1 0 0.049566 0 3.544306 0 0 0.000452 0 3.80898 0 0 0.008216 0 3.817805 0 0 0.057024 -0.004909 0 3.803869 0 +C C14 1 0.74999686 0.71572639 0.69202961 1 0 0.339211 0 3.872591 0 0 0.33386 0 4.122957 0 0 0.342759 0 4.141061 0 0 0.097092 0.327047 0 4.111311 0 +C C15 1 0.25000042 0.28427703 0.30797119 1 0 0.339292 0 3.872753 0 0 0.333849 0 4.123112 0 0 0.342746 0 4.141216 0 0 0.097086 0.327051 0 4.111435 0 +C C16 1 0.75000588 0.69933966 0.81456758 1 0 -0.084972 0 3.607782 0 0 -0.117467 0 3.865557 0 0 -0.116122 0 3.88069 0 0 -0.067321 -0.118246 0 3.855842 0 +C C17 1 0.25000951 0.30066499 0.18543170 1 0 -0.085066 0 3.607715 0 0 -0.117502 0 3.865446 0 0 -0.11617 0 3.880584 0 0 -0.067332 -0.118291 0 3.855718 0 +C C18 1 0.75000977 0.83753748 0.91941260 1 0 -0.106192 0 3.777319 0 0 -0.121311 0 4.044099 0 0 -0.127151 0 4.066384 0 0 -0.087952 -0.117678 0 4.029648 0 +C C19 1 0.25001398 0.16246718 0.08058669 1 0 -0.106361 0 3.777567 0 0 -0.121474 0 4.04425 0 0 -0.127284 0 4.066548 0 0 -0.088056 -0.117953 0 4.030201 0 +C C20 1 0.75000322 0.99312969 0.90461904 1 0 0.085438 0 3.651858 0 0 0.035487 0 3.923557 0 0 0.041358 0 3.940483 0 0 0.034385 0.031435 0 3.912537 0 +C C21 1 0.25000661 0.00687377 0.09537549 1 0 0.085365 0 3.651743 0 0 0.035434 0 3.923505 0 0 0.041324 0 3.940425 0 0 0.034387 0.031388 0 3.912404 0 +C C22 1 0.74997733 0.52717779 0.27973255 1 0 0.522045 0 3.998902 0 0 0.469652 0 4.300085 0 0 0.499671 0 4.295161 0 0 0.202631 0.449246 0 4.302986 0 +C C23 1 0.24999767 0.47281822 0.72027374 1 0 0.522366 0 3.998625 0 0 0.469845 0 4.300046 0 0 0.499828 0 4.295162 0 0 0.202588 0.449464 0 4.302899 0 +C C24 1 0.74999487 0.54307443 0.14338795 1 0 0.678996 0 3.616362 0 0 0.607241 0 3.963072 0 0 0.634357 0 3.936527 0 0 0.293444 0.587588 0 3.982563 0 +C C25 1 0.25000241 0.45692403 0.85661800 1 0 0.679325 0 3.616019 0 0 0.607297 0 3.963297 0 0 0.634449 0 3.936706 0 0 0.293442 0.587703 0 3.982678 0 +C C26 1 0.74998284 0.19107322 0.42645835 1 0 0.526074 0 3.990808 0 0 0.476906 0 4.283183 0 0 0.507258 0 4.278068 0 0 0.206543 0.456263 0 4.28613 0 +C C27 1 0.25000330 0.80892654 0.57353892 1 0 0.526128 0 3.990914 0 0 0.476977 0 4.283299 0 0 0.507339 0 4.278173 0 0 0.206633 0.456066 0 4.286754 0 +C C28 1 0.75000277 0.00631355 0.34839393 1 0 0.662148 0 3.642462 0 0 0.591421 0 3.987596 0 0 0.618562 0 3.961057 0 0 0.292076 0.571934 0 4.006688 0 +C C29 1 0.24999173 0.99368619 0.65160513 1 0 0.662145 0 3.64237 0 0 0.59139 0 3.987552 0 0 0.618512 0 3.961045 0 0 0.292076 0.571457 0 4.00762 0 +N N30 1 0.75000115 0.00609475 0.78616401 1 0 -0.186852 0 3.529133 0 0 -0.12431 0 3.77058 0 0 -0.135921 0 3.785123 0 0 -0.346054 -0.116826 0 3.761452 0 +N N31 1 0.25000310 0.99390746 0.21383382 1 0 -0.186733 0 3.528966 0 0 -0.124233 0 3.770312 0 0 -0.135844 0 3.784848 0 0 -0.346026 -0.116632 0 3.760862 0 +O O32 1 0.74999426 0.58985056 0.58976149 1 0 -0.683522 0 2.199092 0 0 -0.602683 0 2.480473 0 0 -0.629358 0 2.46616 0 0 -0.345031 -0.583792 0 2.490013 0 +O O33 1 0.24999466 0.41014918 0.41023937 1 0 -0.683591 0 2.199263 0 0 -0.60268 0 2.480597 0 0 -0.629367 0 2.466325 0 0 -0.345028 -0.583784 0 2.490132 0 +O O34 1 0.90982499 0.51918494 0.32347365 1 0 -0.573304 0 2.11907 0 0 -0.529544 0 2.379995 0 0 -0.555 0 2.369614 0 0 -0.30208 -0.511471 0 2.386495 0 +O O35 1 0.40980263 0.48081756 0.67653051 1 0 -0.573222 0 2.119877 0 0 -0.529394 0 2.380853 0 0 -0.554833 0 2.370483 0 0 -0.301963 -0.511339 0 2.387339 0 +O O36 1 0.09018204 0.48081595 0.67653646 1 0 -0.573151 0 2.119815 0 0 -0.529392 0 2.380841 0 0 -0.554833 0 2.370474 0 0 -0.30192 -0.511336 0 2.387325 0 +O O37 1 0.59019744 0.51917482 0.32346776 1 0 -0.572737 0 2.120824 0 0 -0.529007 0 2.381779 0 0 -0.55445 0 2.371396 0 0 -0.301753 -0.510946 0 2.388282 0 +O O38 1 0.90939686 0.25299177 0.44983230 1 0 -0.574384 0 2.143646 0 0 -0.528167 0 2.404073 0 0 -0.554781 0 2.394937 0 0 -0.296562 -0.509389 0 2.409725 0 +O O39 1 0.40938089 0.74701318 0.55017243 1 0 -0.574032 0 2.144518 0 0 -0.527834 0 2.404935 0 0 -0.554442 0 2.395797 0 0 -0.296407 -0.509132 0 2.410861 0 +O O40 1 0.09059903 0.74700427 0.55016951 1 0 -0.574327 0 2.143867 0 0 -0.52813 0 2.404324 0 0 -0.554744 0 2.395179 0 0 -0.296612 -0.509424 0 2.410252 0 +O O41 1 0.59061361 0.25298041 0.44982792 1 0 -0.573935 0 2.144579 0 0 -0.527715 0 2.404962 0 0 -0.554317 0 2.395829 0 0 -0.296361 -0.508947 0 2.410613 0 +F F42 1 0.90253764 0.62292446 0.11820243 1 0 -0.250894 0 1.172202 0 0 -0.217544 0 1.340294 0 0 -0.226195 0 1.323308 0 0 -0.109455 -0.211211 0 1.352306 0 +F F43 1 0.40256545 0.37709779 0.88180090 1 0 -0.250933 0 1.172357 0 0 -0.217497 0 1.340492 0 0 -0.226154 0 1.323495 0 0 -0.109324 -0.211256 0 1.352629 0 +F F44 1 0.09744710 0.37709238 0.88180862 1 0 -0.250981 0 1.172227 0 0 -0.21754 0 1.340355 0 0 -0.226196 0 1.323356 0 0 -0.109409 -0.2113 0 1.352492 0 +F F45 1 0.59742487 0.62288723 0.11819749 1 0 -0.25093 0 1.172367 0 0 -0.217486 0 1.340392 0 0 -0.226138 0 1.323409 0 0 -0.109382 -0.211151 0 1.352403 0 +F F46 1 0.75001743 0.38942018 0.05753011 1 0 -0.266798 0 1.134149 0 0 -0.225972 0 1.292349 0 0 -0.236704 0 1.277013 0 0 -0.113965 -0.218245 0 1.30337 0 +F F47 1 0.24999796 0.61058202 0.94246862 1 0 -0.266976 0 1.134084 0 0 -0.225975 0 1.2923 0 0 -0.236716 0 1.27695 0 0 -0.11397 -0.218306 0 1.303319 0 +F F48 1 0.75000092 0.99665527 0.22259606 1 0 -0.267149 0 1.14279 0 0 -0.223453 0 1.302002 0 0 -0.234184 0 1.287828 0 0 -0.111153 -0.215565 0 1.311814 0 +F F49 1 0.24999218 0.00334325 0.77740362 1 0 -0.267169 0 1.142808 0 0 -0.223476 0 1.30203 0 0 -0.234198 0 1.287856 0 0 -0.111152 -0.213103 0 1.308973 0 +F F50 1 0.90220781 0.92304004 0.36922200 1 0 -0.233279 0 1.186488 0 0 -0.202064 0 1.36231 0 0 -0.21182 0 1.347311 0 0 -0.100256 -0.194978 0 1.372711 0 +F F51 1 0.40218473 0.07696265 0.63077056 1 0 -0.233251 0 1.186598 0 0 -0.202009 0 1.362403 0 0 -0.211762 0 1.347411 0 0 -0.100244 -0.195235 0 1.372991 0 +F F52 1 0.09779087 0.07695851 0.63077319 1 0 -0.233278 0 1.186455 0 0 -0.202039 0 1.362273 0 0 -0.211792 0 1.347281 0 0 -0.100238 -0.195268 0 1.372861 0 +F F53 1 0.59781255 0.92303834 0.36922698 1 0 -0.233259 0 1.186695 0 0 -0.202039 0 1.362513 0 0 -0.211797 0 1.347513 0 0 -0.100231 -0.194952 0 1.372914 0 diff --git a/qmof_database/relaxed_structures/qmof-1bee1f0.cif b/qmof_database/relaxed_structures/qmof-1bee1f0.cif new file mode 100644 index 0000000000000000000000000000000000000000..d7c6932e5d9abde09e33e89f734e2fb26cde8b34 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1bee1f0.cif @@ -0,0 +1,173 @@ +# generated using pymatgen +data_CuH10C16(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 13.62811934 +_cell_length_b 13.88144888 +_cell_length_c 14.92918093 +_cell_angle_alpha 90.00002072 +_cell_angle_beta 91.70083173 +_cell_angle_gamma 89.99984257 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH10C16(NO)4 +_chemical_formula_sum 'Cu4 H40 C64 N16 O16' +_cell_volume 2823.02892504 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.49999846 0.99999950 0.50000018 1 1.054661 0.554057 0.747406 0.747916 0.716512 2.240495 0.553 +Cu Cu1 1 0.49999990 0.50000064 0.99999908 1 1.054668 0.554056 0.747403 0.747943 0.716509 2.240439 0.553 +Cu Cu2 1 0.00000155 0.99999936 0.00000086 1 1.068902 0.560466 0.765091 0.784925 0.725029 2.186474 0.56 +Cu Cu3 1 0.00000005 0.49999978 0.49999970 1 1.068915 0.560465 0.765103 0.784918 0.725027 2.186444 0.56 +H H4 1 0.29752137 0.28469901 0.09390450 1 0.10154 0.000443 0.113326 0.130692 0.000336 0.98732 0.0 +H H5 1 0.70247903 0.78470036 0.40609548 1 0.101564 0.000443 0.113299 0.130655 0.000336 0.987278 0.0 +H H6 1 0.70247988 0.71530064 0.90609511 1 0.101491 0.000443 0.113307 0.13068 0.000336 0.9873 0.0 +H H7 1 0.29752148 0.21529929 0.59390411 1 0.101495 0.000443 0.113284 0.130645 0.000336 0.987258 0.0 +H H8 1 0.07900863 0.28865210 0.29816216 1 0.151815 0.0007 0.115004 0.13421 0.000564 0.98789 0.0 +H H9 1 0.92099175 0.78865134 0.20183715 1 0.151797 0.0007 0.115015 0.134232 0.000564 0.987851 0.0 +H H10 1 0.92099188 0.71134899 0.70183676 1 0.15179 0.0007 0.115007 0.134223 0.000564 0.987873 0.0 +H H11 1 0.07900730 0.21134830 0.79816308 1 0.151798 0.0007 0.114996 0.134216 0.000564 0.987843 0.0 +H H12 1 0.25855396 0.53861279 0.25518880 1 0.156445 3.8e-05 0.114623 0.131043 -2.8e-05 0.985839 0.0 +H H13 1 0.74144711 0.03861389 0.24480978 1 0.156374 3.8e-05 0.114624 0.131018 -2.8e-05 0.985906 0.0 +H H14 1 0.74144506 0.46138830 0.74480876 1 0.15637 3.8e-05 0.114626 0.131039 -2.8e-05 0.985856 0.0 +H H15 1 0.25855342 0.96138647 0.75519250 1 0.156371 3.8e-05 0.114629 0.131039 -2.8e-05 0.985893 0.0 +H H16 1 0.03944809 0.23743429 0.98327537 1 0.119759 -0.000192 0.110756 0.171808 -0.000132 0.982398 0.0 +H H17 1 0.96055247 0.73743480 0.51672384 1 0.119781 -0.000192 0.110758 0.171811 -0.000132 0.982396 0.0 +H H18 1 0.96055243 0.76256536 0.01672489 1 0.11975 -0.000192 0.110749 0.171791 -0.000132 0.982389 0.0 +H H19 1 0.03944729 0.26256413 0.48327440 1 0.119741 -0.000192 0.11074 0.171801 -0.000132 0.982371 0.0 +H H20 1 0.03360615 0.30686275 0.08432827 1 0.070205 -0.000102 0.104788 0.152787 -5e-05 0.994029 0.0 +H H21 1 0.96639418 0.80686268 0.41567172 1 0.070195 -0.000102 0.104824 0.15284 -5e-05 0.99409 0.0 +H H22 1 0.96639437 0.69313690 0.91567267 1 0.070201 -0.000102 0.104791 0.152758 -5e-05 0.994049 0.0 +H H23 1 0.03360485 0.19313697 0.58432717 1 0.070201 -0.000102 0.10479 0.152767 -5e-05 0.994043 0.0 +H H24 1 0.94591857 0.21316308 0.06022252 1 0.147889 -0.000294 0.11869 0.184111 -0.000268 0.963373 0.0 +H H25 1 0.05408202 0.71316332 0.43977744 1 0.147886 -0.000293 0.118707 0.184096 -0.000268 0.963423 0.0 +H H26 1 0.05408268 0.78683656 0.93977842 1 0.147912 -0.000293 0.118718 0.184106 -0.000268 0.963366 0.0 +H H27 1 0.94591775 0.28683633 0.56022147 1 0.147913 -0.000294 0.118696 0.184108 -0.000268 0.963421 0.0 +H H28 1 0.31289259 0.22244039 0.29423904 1 0.115036 0.000905 0.108975 0.119255 0.000462 1.035232 0.001 +H H29 1 0.68710653 0.72244027 0.20576291 1 0.114885 0.000906 0.108985 0.11928 0.000462 1.035206 0.001 +H H30 1 0.68710868 0.77755998 0.70576325 1 0.114949 0.000906 0.108995 0.119266 0.000462 1.035192 0.001 +H H31 1 0.31289324 0.27755866 0.79423667 1 0.11487 0.000906 0.108989 0.119252 0.000462 1.035171 0.001 +H H32 1 0.43084759 0.17356424 0.41497167 1 0.161014 0.002327 0.131329 0.105048 0.001069 0.962106 0.001 +H H33 1 0.56914947 0.67356727 0.08503022 1 0.160953 0.002328 0.131318 0.10509 0.001069 0.962087 0.001 +H H34 1 0.56915147 0.82643397 0.58502924 1 0.160987 0.002328 0.131307 0.105054 0.001069 0.962097 0.001 +H H35 1 0.43085104 0.32643454 0.91496937 1 0.161196 0.002327 0.131314 0.105049 0.001069 0.962117 0.001 +H H36 1 0.37402647 0.88404850 0.37376229 1 0.122064 0.002262 0.133064 0.107303 0.001026 0.957796 0.001 +H H37 1 0.62597217 0.38404915 0.12623702 1 0.122066 0.002262 0.133057 0.10728 0.001026 0.95777 0.001 +H H38 1 0.62597256 0.11595187 0.62623661 1 0.122039 0.002262 0.133052 0.107273 0.001026 0.957812 0.001 +H H39 1 0.37402540 0.61595050 0.87376184 1 0.122085 0.002262 0.133059 0.107256 0.001026 0.957818 0.001 +H H40 1 0.24872860 0.92021490 0.25179969 1 0.144021 0.001115 0.123426 0.136312 0.000608 0.98243 0.001 +H H41 1 0.75127067 0.42021382 0.24819831 1 0.14403 0.001115 0.123424 0.136292 0.000608 0.982393 0.001 +H H42 1 0.75127117 0.07978763 0.74819855 1 0.144001 0.001115 0.12344 0.136329 0.000608 0.982353 0.001 +H H43 1 0.24872837 0.57978583 0.75180059 1 0.144019 0.001115 0.123438 0.136315 0.000608 0.982389 0.001 +C C44 1 0.36323205 0.46744425 0.11612947 1 1.545421 -0.001851 0.186363 0.553744 -0.002486 4.238538 -0.004 +C C45 1 0.63676858 0.96744506 0.38387125 1 1.545214 -0.001851 0.186342 0.55374 -0.002486 4.238507 -0.004 +C C46 1 0.63676773 0.53255611 0.88387011 1 1.545211 -0.001851 0.186322 0.553639 -0.002486 4.238488 -0.004 +C C47 1 0.36323270 0.03255531 0.61613171 1 1.54496 -0.00185 0.186328 0.553668 -0.002486 4.238466 -0.004 +C C48 1 0.28649550 0.41684230 0.16918999 1 -0.008653 0.008657 -0.010374 0.0077 0.006051 3.954602 0.007 +C C49 1 0.71350526 0.91684360 0.33081004 1 -0.008642 0.008655 -0.010331 0.007742 0.00605 3.954505 0.007 +C C50 1 0.71350723 0.58315663 0.83081098 1 -0.008687 0.008656 -0.010331 0.007755 0.006051 3.954452 0.007 +C C51 1 0.28649528 0.08315605 0.66919290 1 -0.008384 0.008656 -0.010345 0.007765 0.006051 3.954387 0.007 +C C52 1 0.25989353 0.32236444 0.14697424 1 -0.016571 0.000681 -0.079998 -0.18051 0.000497 3.942314 0.0 +C C53 1 0.74010601 0.82236496 0.35302440 1 -0.016551 0.000682 -0.079999 -0.180486 0.000499 3.942183 0.0 +C C54 1 0.74010771 0.67763593 0.85302537 1 -0.01644 0.000682 -0.080005 -0.180534 0.000498 3.942349 0.0 +C C55 1 0.25989376 0.17763397 0.64697451 1 -0.016491 0.000681 -0.079944 -0.180412 0.000497 3.942016 0.0 +C C56 1 0.18505947 0.27778996 0.19325565 1 0.203088 0.000616 0.081665 0.153115 0.000341 4.079138 0.0 +C C57 1 0.81493946 0.77778953 0.30674229 1 0.203082 0.000615 0.081661 0.153161 0.00034 4.079101 0.0 +C C58 1 0.81494031 0.72221113 0.80674392 1 0.203057 0.000615 0.081689 0.153172 0.00034 4.079209 0.0 +C C59 1 0.18506032 0.22221012 0.69325796 1 0.203115 0.000616 0.08165 0.153109 0.00034 4.079084 0.0 +C C60 1 0.13751627 0.32409932 0.26242657 1 -0.051062 0.001461 -0.078519 -0.179202 0.001089 3.941355 0.001 +C C61 1 0.86248254 0.82409802 0.23757206 1 -0.051074 0.001462 -0.078536 -0.179261 0.00109 3.941369 0.001 +C C62 1 0.86248276 0.67590177 0.73757166 1 -0.051052 0.001462 -0.078527 -0.179293 0.00109 3.941394 0.001 +C C63 1 0.13751725 0.17590163 0.76242886 1 -0.051071 0.001461 -0.078483 -0.179221 0.00109 3.941328 0.001 +C C64 1 0.16578057 0.41808659 0.28580840 1 -0.013812 0.010161 -0.010987 0.000523 0.007072 3.950584 0.008 +C C65 1 0.83421946 0.91808608 0.21419161 1 -0.013807 0.01016 -0.010974 0.000555 0.007071 3.950539 0.008 +C C66 1 0.83421846 0.58191450 0.71418982 1 -0.013792 0.01016 -0.011058 0.000512 0.007072 3.950511 0.008 +C C67 1 0.16578033 0.08191285 0.78580931 1 -0.013818 0.010161 -0.011042 0.000468 0.007072 3.950572 0.008 +C C68 1 0.23894327 0.46454129 0.23818121 1 -0.006804 0.002695 -0.06466 -0.099283 0.00171 3.882265 0.002 +C C69 1 0.76105736 0.96454315 0.26181883 1 -0.006769 0.002698 -0.064661 -0.099256 0.001712 3.882237 0.002 +C C70 1 0.76105650 0.53545836 0.76181770 1 -0.006773 0.002696 -0.064626 -0.099218 0.00171 3.882109 0.002 +C C71 1 0.23894391 0.03545794 0.73818345 1 -0.006793 0.002695 -0.064691 -0.099308 0.00171 3.882315 0.002 +C C72 1 0.11734316 0.46974627 0.36182072 1 1.58597 -0.001802 0.187448 0.552159 -0.002375 4.246463 -0.004 +C C73 1 0.88265745 0.96974631 0.13817865 1 1.586005 -0.001802 0.18744 0.552173 -0.002374 4.24642 -0.004 +C C74 1 0.88265586 0.53025554 0.63817683 1 1.585941 -0.001801 0.187423 0.55202 -0.002374 4.246419 -0.004 +C C75 1 0.11734309 0.03025406 0.86182362 1 1.585788 -0.001802 0.187367 0.551975 -0.002375 4.246583 -0.004 +C C76 1 0.02300894 0.23522903 0.05482604 1 -0.112048 -0.000115 -0.222183 -0.475627 -0.000498 3.916772 0.0 +C C77 1 0.97699158 0.73522966 0.44517259 1 -0.112063 -0.000115 -0.222217 -0.475619 -0.000498 3.916849 0.0 +C C78 1 0.97699231 0.76477062 0.94517424 1 -0.112081 -0.000115 -0.222203 -0.475556 -0.000498 3.91676 0.0 +C C79 1 0.02300818 0.26477071 0.55482565 1 -0.112075 -0.000115 -0.222169 -0.475587 -0.000498 3.916792 0.0 +C C80 1 0.08629803 0.16318892 0.10117867 1 0.983777 -0.000591 0.247665 0.364078 -0.001231 3.900969 0.001 +C C81 1 0.91370344 0.66318898 0.39882062 1 0.983744 -0.000591 0.247643 0.364008 -0.001231 3.900915 0.001 +C C82 1 0.91370323 0.83681145 0.89882228 1 0.984026 -0.000592 0.247676 0.364046 -0.001231 3.900969 0.001 +C C83 1 0.08629781 0.33680994 0.60117898 1 0.983771 -0.000591 0.247627 0.364022 -0.001231 3.900986 0.001 +C C84 1 0.19447888 0.09382211 0.19284025 1 0.956424 0.0029 0.223109 0.200751 0.002236 3.993195 0.004 +C C85 1 0.80552132 0.59382243 0.30715967 1 0.956555 0.002901 0.223102 0.20076 0.002237 3.993158 0.004 +C C86 1 0.80552237 0.90617825 0.80716003 1 0.956563 0.0029 0.223132 0.200824 0.002237 3.993038 0.004 +C C87 1 0.19447701 0.40617721 0.69284189 1 0.956353 0.002901 0.223134 0.200801 0.002237 3.993039 0.004 +C C88 1 0.26886243 0.07465256 0.26287762 1 -0.024153 -0.003131 0.019567 0.079251 -0.00363 4.00402 -0.002 +C C89 1 0.73113780 0.57465377 0.23712028 1 -0.024073 -0.003134 0.01954 0.079193 -0.003632 4.004134 -0.002 +C C90 1 0.73113953 0.92534781 0.73711999 1 -0.024057 -0.003133 0.019558 0.079177 -0.003631 4.004022 -0.002 +C C91 1 0.26885978 0.42534588 0.76287992 1 -0.024016 -0.003133 0.01954 0.079147 -0.003631 4.004063 -0.002 +C C92 1 0.32224335 0.14645336 0.30933279 1 -0.009321 0.005322 -0.082427 -0.170725 0.003587 3.937211 0.004 +C C93 1 0.67775597 0.64645470 0.19066780 1 -0.009217 0.005324 -0.082443 -0.170704 0.003588 3.937176 0.004 +C C94 1 0.67775935 0.85354629 0.69066617 1 -0.008996 0.005325 -0.08244 -0.170649 0.003589 3.937071 0.004 +C C95 1 0.32224308 0.35354495 0.80933244 1 -0.008971 0.005324 -0.082428 -0.170607 0.003588 3.937057 0.004 +C C96 1 0.38900552 0.11989770 0.37685474 1 0.447935 -0.001957 0.057685 0.109136 -0.002478 3.938378 -0.001 +C C97 1 0.61099313 0.61989919 0.12314449 1 0.447984 -0.001958 0.057737 0.109067 -0.002479 3.938427 -0.001 +C C98 1 0.61099572 0.88010195 0.62314353 1 0.447733 -0.001958 0.057732 0.10909 -0.00248 3.938391 -0.001 +C C99 1 0.38900591 0.38010190 0.87685508 1 0.447523 -0.001958 0.057655 0.108987 -0.002479 3.938503 -0.001 +C C100 1 0.35691274 0.95781531 0.35397537 1 0.466196 -0.001077 0.058837 0.100482 -0.001472 3.932629 -0.001 +C C101 1 0.64308352 0.45781593 0.14602593 1 0.466243 -0.001077 0.058866 0.10056 -0.001472 3.932545 -0.001 +C C102 1 0.64308412 0.04218506 0.64602549 1 0.466231 -0.001076 0.058872 0.100568 -0.001471 3.932604 -0.001 +C C103 1 0.35691551 0.54218372 0.85397230 1 0.466223 -0.001077 0.058853 0.100554 -0.001471 3.932534 -0.001 +C C104 1 0.28810434 0.97812811 0.28637381 1 0.006027 0.00533 -0.069389 -0.150505 0.003638 3.907417 0.004 +C C105 1 0.71189478 0.47812929 0.21362621 1 0.005979 0.005332 -0.069366 -0.150449 0.003639 3.907324 0.004 +C C106 1 0.71189543 0.02187226 0.71362577 1 0.005961 0.00533 -0.069428 -0.15055 0.003638 3.907307 0.004 +C C107 1 0.28810426 0.52187108 0.78637336 1 0.005934 0.005331 -0.06939 -0.150481 0.003638 3.907287 0.004 +N N108 1 0.15601046 0.18232661 0.16650340 1 -1.250309 0.001892 -0.208835 -0.111406 0.000951 3.688761 0.001 +N N109 1 0.84398876 0.68232612 0.33349652 1 -1.250383 0.001892 -0.208838 -0.111508 0.000952 3.688799 0.001 +N N110 1 0.84399006 0.81767376 0.83349753 1 -1.250365 0.001892 -0.208856 -0.111457 0.000952 3.688738 0.001 +N N111 1 0.15601030 0.31767353 0.66650438 1 -1.250325 0.001892 -0.208845 -0.111453 0.000952 3.688783 0.001 +N N112 1 0.08430713 0.06820316 0.08893892 1 -0.687213 0.074624 -0.250954 -0.216013 0.051296 3.573167 0.067 +N N113 1 0.91569460 0.56820394 0.41106035 1 -0.687227 0.074626 -0.250907 -0.215913 0.051297 3.573159 0.067 +N N114 1 0.91569412 0.93179649 0.91106136 1 -0.687494 0.074626 -0.250897 -0.215905 0.051296 3.573148 0.067 +N N115 1 0.08430664 0.43179499 0.58893858 1 -0.687174 0.074624 -0.25085 -0.215866 0.051296 3.573201 0.067 +N N116 1 0.15016254 0.02465864 0.14541559 1 -0.643934 0.00568 -0.207882 -0.209343 0.003 3.17297 0.003 +N N117 1 0.84983932 0.52465813 0.35458501 1 -0.643905 0.00568 -0.207939 -0.209379 0.002999 3.172926 0.003 +N N118 1 0.84983871 0.97534245 0.85458536 1 -0.64394 0.00568 -0.20797 -0.209462 0.003 3.172971 0.003 +N N119 1 0.15016046 0.47534151 0.64541457 1 -0.643885 0.005679 -0.207963 -0.209433 0.002998 3.172927 0.003 +N N120 1 0.40581189 0.02757374 0.39930979 1 -1.203693 0.083557 -0.345732 -0.213852 0.055802 3.628272 0.073 +N N121 1 0.59418630 0.52757527 0.10069141 1 -1.203724 0.083558 -0.345777 -0.213921 0.055803 3.628442 0.073 +N N122 1 0.59418717 0.97242591 0.60069112 1 -1.203676 0.083559 -0.345733 -0.21385 0.055803 3.628332 0.073 +N N123 1 0.40581274 0.47242582 0.89930816 1 -1.203614 0.083558 -0.345703 -0.213801 0.055803 3.628324 0.073 +O O124 1 0.42402103 0.41057618 0.07595782 1 -1.103299 0.119821 -0.344958 -0.56792 0.076579 2.273595 0.107 +O O125 1 0.57597973 0.91057717 0.42404086 1 -1.103248 0.119816 -0.344955 -0.567932 0.076575 2.27366 0.107 +O O126 1 0.57597946 0.58942419 0.92404043 1 -1.103284 0.119813 -0.344972 -0.567902 0.076574 2.273649 0.107 +O O127 1 0.42402079 0.08942320 0.57596007 1 -1.103248 0.119818 -0.344976 -0.567909 0.076577 2.273649 0.107 +O O128 1 0.36418167 0.55718993 0.11097985 1 -1.134067 0.000378 -0.3405 -0.561781 -0.000983 2.063052 0.001 +O O129 1 0.63582012 0.05719210 0.38902209 1 -1.133907 0.000378 -0.340497 -0.561787 -0.000983 2.062917 0.001 +O O130 1 0.63581810 0.44280900 0.88901906 1 -1.13386 0.000378 -0.340469 -0.561733 -0.000983 2.062998 0.001 +O O131 1 0.36418190 0.94280899 0.61098155 1 -1.133836 0.000378 -0.340455 -0.561731 -0.000983 2.063 0.001 +O O132 1 0.05397359 0.41797727 0.40400042 1 -1.116629 0.121863 -0.33718 -0.558582 0.077929 2.310943 0.11 +O O133 1 0.94602644 0.91797785 0.09599959 1 -1.116644 0.12186 -0.337184 -0.558608 0.077927 2.310971 0.11 +O O134 1 0.94602618 0.58202310 0.59599848 1 -1.116616 0.121857 -0.337132 -0.558478 0.077925 2.310873 0.11 +O O135 1 0.05397336 0.08202252 0.90400200 1 -1.116436 0.12186 -0.337066 -0.558418 0.077927 2.310979 0.11 +O O136 1 0.13927638 0.55491891 0.38011564 1 -1.164898 0.000425 -0.33797 -0.565179 -0.000979 2.082163 0.001 +O O137 1 0.86072392 0.05491892 0.11988360 1 -1.164905 0.000425 -0.337976 -0.565187 -0.00098 2.082146 0.001 +O O138 1 0.86072116 0.44508290 0.61988055 1 -1.164875 0.000425 -0.338 -0.565141 -0.000979 2.082117 0.001 +O O139 1 0.13927811 0.94508145 0.88012138 1 -1.164939 0.000425 -0.338006 -0.565138 -0.000979 2.0822 0.001 diff --git a/qmof_database/relaxed_structures/qmof-1d1d359.cif b/qmof_database/relaxed_structures/qmof-1d1d359.cif new file mode 100644 index 0000000000000000000000000000000000000000..ca3b6afa49774a3d862f46ab9ef77ad87128c18b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-1d1d359.cif @@ -0,0 +1,139 @@ +# generated using pymatgen +data_MgH8C6(NO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.44513306 +_cell_length_b 10.65563855 +_cell_length_c 12.05667176 +_cell_angle_alpha 103.79609269 +_cell_angle_beta 90.00006241 +_cell_angle_gamma 90.00019127 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MgH8C6(NO3)2 +_chemical_formula_sum 'Mg4 H32 C24 N8 O24' +_cell_volume 928.89353451 +_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 +Mg Mg0 1 0.99834326 0.43066421 0.18151894 1 0 1.47359 0 1.172427 0 0 1.360751 0 1.433386 0 0 1.383818 0 1.398867 0 0 0.823554 1.344566 0 1.457153 0 +Mg Mg1 1 0.49835012 0.06934290 0.31847679 1 0 1.473546 0 1.172453 0 0 1.36074 0 1.433312 0 0 1.383807 0 1.39881 0 0 0.823533 1.3445 0 1.4572 0 +Mg Mg2 1 0.00165266 0.56933477 0.81848270 1 0 1.473631 0 1.172421 0 0 1.3608 0 1.433344 0 0 1.383869 0 1.398825 0 0 0.823554 1.344607 0 1.457129 0 +Mg Mg3 1 0.50164848 0.93065703 0.68152172 1 0 1.473556 0 1.172448 0 0 1.360719 0 1.43336 0 0 1.383785 0 1.398859 0 0 0.823529 1.344483 0 1.457249 0 +H H4 1 0.67391807 0.52118503 0.14702582 1 0 0.434577 0 0.808034 0 0 0.419934 0 0.85507 0 0 0.427581 0 0.846478 0 0 0.333283 0.414477 0 0.861387 0 +H H5 1 0.17392822 0.97881649 0.35297664 1 0 0.434551 0 0.807957 0 0 0.419913 0 0.854989 0 0 0.427561 0 0.846398 0 0 0.333306 0.414463 0 0.861295 0 +H H6 1 0.32607918 0.47881488 0.85297103 1 0 0.434739 0 0.807778 0 0 0.420072 0 0.854869 0 0 0.427728 0 0.846251 0 0 0.333303 0.414611 0 0.861189 0 +H H7 1 0.82607173 0.02118348 0.64702768 1 0 0.434578 0 0.807935 0 0 0.419925 0 0.854996 0 0 0.427575 0 0.846396 0 0 0.3333 0.414474 0 0.861304 0 +H H8 1 0.80677128 0.53962760 0.04836279 1 0 0.435346 0 0.868239 0 0 0.399959 0 0.937506 0 0 0.411365 0 0.920894 0 0 0.300108 0.391998 0 0.949072 0 +H H9 1 0.30677611 0.96037331 0.45163800 1 0 0.435329 0 0.86825 0 0 0.399991 0 0.937452 0 0 0.411401 0 0.920834 0 0 0.300149 0.39203 0 0.949021 0 +H H10 1 0.19323538 0.46037426 0.95163612 1 0 0.435345 0 0.86824 0 0 0.39998 0 0.937471 0 0 0.411381 0 0.920865 0 0 0.300111 0.392018 0 0.949037 0 +H H11 1 0.69322787 0.03962468 0.54836094 1 0 0.435324 0 0.868258 0 0 0.399951 0 0.937499 0 0 0.411361 0 0.920881 0 0 0.300126 0.391997 0 0.949055 0 +H H12 1 0.01458172 0.68787593 0.18859340 1 0 0.430852 0 0.867434 0 0 0.39502 0 0.938358 0 0 0.40643 0 0.921447 0 0 0.294692 0.386904 0 0.950381 0 +H H13 1 0.51457316 0.81212510 0.31140304 1 0 0.430882 0 0.867408 0 0 0.395057 0 0.938319 0 0 0.406465 0 0.92141 0 0 0.294733 0.386941 0 0.950341 0 +H H14 1 0.98542629 0.31212593 0.81140551 1 0 0.430858 0 0.867438 0 0 0.395018 0 0.938374 0 0 0.406429 0 0.921459 0 0 0.294697 0.386899 0 0.9504 0 +H H15 1 0.48542813 0.18787291 0.68859757 1 0 0.430859 0 0.867407 0 0 0.395021 0 0.938341 0 0 0.406434 0 0.921425 0 0 0.294714 0.386907 0 0.950359 0 +H H16 1 0.18829383 0.65335859 0.25977880 1 0 0.444062 0 0.846971 0 0 0.410739 0 0.912616 0 0 0.421305 0 0.897052 0 0 0.299092 0.403287 0 0.92358 0 +H H17 1 0.68828801 0.84663619 0.24022064 1 0 0.444033 0 0.847017 0 0 0.410722 0 0.91264 0 0 0.421287 0 0.897076 0 0 0.299102 0.403278 0 0.923592 0 +H H18 1 0.81170880 0.34663553 0.74021853 1 0 0.444109 0 0.846895 0 0 0.410778 0 0.912553 0 0 0.421344 0 0.896988 0 0 0.299115 0.403328 0 0.923512 0 +H H19 1 0.31170925 0.15336665 0.75978096 1 0 0.444197 0 0.846782 0 0 0.410816 0 0.91253 0 0 0.421383 0 0.896968 0 0 0.299123 0.403362 0 0.923496 0 +H H20 1 0.72260391 0.52058758 0.60439761 1 0 0.328397 0 0.898109 0 0 0.30174 0 0.969333 0 0 0.312218 0 0.960119 0 0 0.313526 0.294261 0 0.976037 0 +H H21 1 0.22261009 0.97941152 0.89559770 1 0 0.328341 0 0.898188 0 0 0.301675 0 0.969417 0 0 0.312162 0 0.960198 0 0 0.313506 0.294193 0 0.976131 0 +H H22 1 0.27739201 0.47941428 0.39560213 1 0 0.328355 0 0.898109 0 0 0.301717 0 0.969323 0 0 0.312188 0 0.960109 0 0 0.313522 0.294235 0 0.976035 0 +H H23 1 0.77738851 0.02058552 0.10440187 1 0 0.328339 0 0.898178 0 0 0.30169 0 0.969387 0 0 0.312173 0 0.960169 0 0 0.313523 0.294212 0 0.976097 0 +H H24 1 0.93396639 0.69524788 0.39441169 1 0 0.126992 0 0.959967 0 0 0.145344 0 1.021788 0 0 0.147779 0 1.019881 0 0 0.099378 0.143507 0 1.023258 0 +H H25 1 0.43396194 0.80475630 0.10559236 1 0 0.126956 0 0.959926 0 0 0.145301 0 1.021746 0 0 0.147734 0 1.01984 0 0 0.099384 0.143463 0 1.023214 0 +H H26 1 0.06603489 0.30475010 0.60558560 1 0 0.126944 0 0.959987 0 0 0.145334 0 1.021775 0 0 0.147772 0 1.019864 0 0 0.09936 0.143495 0 1.023248 0 +H H27 1 0.56603398 0.19524462 0.89441050 1 0 0.126954 0 0.96001 0 0 0.145303 0 1.021812 0 0 0.147736 0 1.019905 0 0 0.099364 0.143468 0 1.023276 0 +H H28 1 0.90766884 0.71540041 0.54517092 1 0 0.133216 0 0.952432 0 0 0.149882 0 1.014484 0 0 0.151239 0 1.015168 0 0 0.099984 0.148848 0 1.014224 0 +H H29 1 0.40766749 0.78459248 0.95482907 1 0 0.13315 0 0.952348 0 0 0.149825 0 1.014401 0 0 0.151182 0 1.015085 0 0 0.099979 0.148791 0 1.014131 0 +H H30 1 0.09233111 0.28459564 0.45482597 1 0 0.133204 0 0.952394 0 0 0.149869 0 1.014471 0 0 0.151226 0 1.015156 0 0 0.099987 0.148835 0 1.014211 0 +H H31 1 0.59232708 0.21540748 0.04517442 1 0 0.133201 0 0.952375 0 0 0.149847 0 1.014459 0 0 0.151202 0 1.015142 0 0 0.099988 0.148811 0 1.014195 0 +H H32 1 0.72084206 0.73218372 0.46117150 1 0 0.146309 0 0.943873 0 0 0.162392 0 1.00698 0 0 0.164686 0 1.00571 0 0 0.104497 0.16085 0 1.007609 0 +H H33 1 0.22083868 0.76782273 0.03882870 1 0 0.146335 0 0.943889 0 0 0.16243 0 1.006974 0 0 0.164726 0 1.005698 0 0 0.104504 0.160887 0 1.007606 0 +H H34 1 0.27915922 0.26781329 0.53882476 1 0 0.146303 0 0.94387 0 0 0.162409 0 1.006956 0 0 0.164705 0 1.005682 0 0 0.104505 0.16087 0 1.007586 0 +H H35 1 0.77915992 0.23218784 0.96117448 1 0 0.146313 0 0.943884 0 0 0.162393 0 1.006984 0 0 0.164686 0 1.005714 0 0 0.104492 0.16085 0 1.007616 0 +C C36 1 0.78217912 0.33244728 0.35524773 1 0 0.018569 0 3.741123 0 0 0.007383 0 4.008566 0 0 0.00723 0 4.024998 0 0 0.086545 0.007391 0 3.997603 0 +C C37 1 0.28218887 0.16755343 0.14474651 1 0 0.018253 0 3.741474 0 0 0.007159 0 4.008789 0 0 0.007007 0 4.025216 0 0 0.086415 0.007134 0 3.997869 0 +C C38 1 0.21781679 0.66754977 0.64475351 1 0 0.018657 0 3.74106 0 0 0.007514 0 4.008456 0 0 0.007361 0 4.02489 0 0 0.086578 0.00751 0 3.997503 0 +C C39 1 0.71781108 0.83245421 0.85525193 1 0 0.01824 0 3.741686 0 0 0.00717 0 4.008993 0 0 0.007021 0 4.025425 0 0 0.086435 0.007138 0 3.998075 0 +C C40 1 0.72058061 0.34704080 0.46713213 1 0 0.016792 0 3.67778 0 0 -0.000467 0 3.945605 0 0 -0.001688 0 3.96254 0 0 0.090599 0.0003 0 3.934205 0 +C C41 1 0.22058609 0.15295885 0.03287180 1 0 0.016859 0 3.677662 0 0 -0.000545 0 3.945558 0 0 -0.001753 0 3.962503 0 0 0.090588 0.000233 0 3.934159 0 +C C42 1 0.27941799 0.65295819 0.53287033 1 0 0.016771 0 3.67795 0 0 -0.000515 0 3.945768 0 0 -0.001745 0 3.9627 0 0 0.09064 0.000255 0 3.934367 0 +C C43 1 0.77941654 0.84704302 0.96712877 1 0 0.016937 0 3.677642 0 0 -0.000417 0 3.945503 0 0 -0.001637 0 3.962449 0 0 0.09064 0.000372 0 3.9341 0 +C C44 1 0.81047734 0.53710050 0.44056212 1 0 0.476036 0 3.664608 0 0 0.451373 0 3.938107 0 0 0.466992 0 3.951111 0 0 0.237038 0.441135 0 3.928968 0 +C C45 1 0.31048429 0.96290424 0.05943365 1 0 0.476212 0 3.664555 0 0 0.451457 0 3.938148 0 0 0.467094 0 3.951152 0 0 0.237112 0.441221 0 3.928998 0 +C C46 1 0.18952126 0.46289846 0.55943702 1 0 0.475999 0 3.664571 0 0 0.451373 0 3.938049 0 0 0.466984 0 3.951054 0 0 0.237027 0.441136 0 3.928906 0 +C C47 1 0.68951969 0.03709861 0.94056878 1 0 0.476129 0 3.664211 0 0 0.451387 0 3.937789 0 0 0.467012 0 3.950789 0 0 0.237055 0.441153 0 3.928643 0 +C C48 1 0.80456792 0.22268679 0.25335305 1 0 0.677697 0 3.887959 0 0 0.622902 0 4.191541 0 0 0.657765 0 4.178645 0 0 0.225601 0.599284 0 4.199734 0 +C C49 1 0.30456489 0.27731695 0.24665096 1 0 0.678125 0 3.88786 0 0 0.623403 0 4.191283 0 0 0.658265 0 4.178381 0 0 0.225814 0.599787 0 4.19949 0 +C C50 1 0.19543471 0.77731123 0.74664922 1 0 0.677733 0 3.887934 0 0 0.622907 0 4.19153 0 0 0.65777 0 4.178638 0 0 0.225597 0.599295 0 4.199718 0 +C C51 1 0.69543774 0.72268300 0.75335088 1 0 0.677924 0 3.888014 0 0 0.623116 0 4.191552 0 0 0.657978 0 4.178654 0 0 0.225682 0.599513 0 4.199742 0 +C C52 1 0.65458566 0.25520101 0.53186910 1 0 0.661542 0 3.911493 0 0 0.605294 0 4.21577 0 0 0.639488 0 4.205896 0 0 0.227103 0.582245 0 4.221712 0 +C C53 1 0.15457743 0.24480070 0.96812435 1 0 0.661579 0 3.911367 0 0 0.605425 0 4.215523 0 0 0.639608 0 4.205655 0 0 0.227246 0.582382 0 4.22146 0 +C C54 1 0.34541295 0.74479508 0.46813194 1 0 0.661463 0 3.911416 0 0 0.605299 0 4.215588 0 0 0.639492 0 4.205713 0 0 0.227104 0.582261 0 4.221523 0 +C C55 1 0.84541983 0.75520018 0.03187269 1 0 0.66145 0 3.911479 0 0 0.605254 0 4.215717 0 0 0.639435 0 4.205854 0 0 0.227074 0.582204 0 4.221659 0 +C C56 1 0.84563219 0.67761519 0.46163134 1 0 -0.396592 0 3.681909 0 0 -0.477624 0 3.924477 0 0 -0.481167 0 3.929601 0 0 -0.236174 -0.474954 0 3.920726 0 +C C57 1 0.34562637 0.82239163 0.03837069 1 0 -0.39663 0 3.682011 0 0 -0.477629 0 3.924565 0 0 -0.481181 0 3.92971 0 0 -0.23622 -0.474965 0 3.920809 0 +C C58 1 0.15437044 0.32238473 0.53836634 1 0 -0.396503 0 3.681865 0 0 -0.477599 0 3.9244 0 0 -0.48115 0 3.929534 0 0 -0.236154 -0.474937 0 3.920655 0 +C C59 1 0.65436686 0.17761315 0.96163214 1 0 -0.396608 0 3.681828 0 0 -0.477591 0 3.924437 0 0 -0.481143 0 3.929594 0 0 -0.236178 -0.474924 0 3.920682 0 +N N60 1 0.83932410 0.45105962 0.34144926 1 0 -0.554123 0 3.132235 0 0 -0.506976 0 3.393745 0 0 -0.522821 0 3.40735 0 0 -0.377256 -0.496384 0 3.384544 0 +N N61 1 0.33932795 0.04895188 0.15854807 1 0 -0.554062 0 3.132428 0 0 -0.506918 0 3.393951 0 0 -0.522765 0 3.407552 0 0 -0.377264 -0.496306 0 3.384756 0 +N N62 1 0.16067584 0.54893935 0.65855072 1 0 -0.554182 0 3.132249 0 0 -0.507056 0 3.393743 0 0 -0.522904 0 3.407354 0 0 -0.377286 -0.496461 0 3.384543 0 +N N63 1 0.66067603 0.95104902 0.84145147 1 0 -0.554011 0 3.132405 0 0 -0.506858 0 3.393892 0 0 -0.522703 0 3.407496 0 0 -0.377219 -0.496248 0 3.384704 0 +N N64 1 0.74089623 0.47661485 0.51798513 1 0 -0.332087 0 3.336852 0 0 -0.274966 0 3.569847 0 0 -0.291701 0 3.582866 0 0 -0.35936 -0.263746 0 3.561044 0 +N N65 1 0.24090044 0.02339001 0.98201070 1 0 -0.332134 0 3.336806 0 0 -0.274948 0 3.569867 0 0 -0.291714 0 3.582895 0 0 -0.359439 -0.263744 0 3.561103 0 +N N66 1 0.25910237 0.52338509 0.48201505 1 0 -0.331972 0 3.336836 0 0 -0.27491 0 3.569884 0 0 -0.291609 0 3.582863 0 0 -0.359374 -0.263697 0 3.561096 0 +N N67 1 0.75909951 0.97661379 0.01798943 1 0 -0.332121 0 3.336857 0 0 -0.274975 0 3.569923 0 0 -0.291716 0 3.582936 0 0 -0.359452 -0.263772 0 3.561144 0 +O O68 1 0.89789600 0.24725585 0.17326567 1 0 -0.690734 0 2.055311 0 0 -0.638064 0 2.297943 0 0 -0.662282 0 2.290466 0 0 -0.342418 -0.621394 0 2.30264 0 +O O69 1 0.39788491 0.25275387 0.32672885 1 0 -0.690902 0 2.055756 0 0 -0.638305 0 2.298427 0 0 -0.662521 0 2.290942 0 0 -0.342513 -0.621629 0 2.303127 0 +O O70 1 0.10210529 0.75274313 0.82673596 1 0 -0.690791 0 2.055377 0 0 -0.638088 0 2.297999 0 0 -0.662307 0 2.290526 0 0 -0.342396 -0.621419 0 2.302694 0 +O O71 1 0.60211369 0.74724801 0.67327255 1 0 -0.690857 0 2.055743 0 0 -0.638253 0 2.298462 0 0 -0.66247 0 2.290982 0 0 -0.342528 -0.621583 0 2.303155 0 +O O72 1 0.73282683 0.11212118 0.24638998 1 0 -0.702452 0 2.043337 0 0 -0.644936 0 2.27954 0 0 -0.667591 0 2.265897 0 0 -0.352008 -0.629231 0 2.288601 0 +O O73 1 0.23281760 0.38788329 0.25360831 1 0 -0.702629 0 2.043133 0 0 -0.645145 0 2.279306 0 0 -0.667809 0 2.26568 0 0 -0.352069 -0.629442 0 2.288357 0 +O O74 1 0.26717714 0.88787877 0.75361102 1 0 -0.702455 0 2.043281 0 0 -0.64493 0 2.279495 0 0 -0.667585 0 2.26585 0 0 -0.352016 -0.629231 0 2.288557 0 +O O75 1 0.76718368 0.61212247 0.74639555 1 0 -0.702476 0 2.043183 0 0 -0.644958 0 2.279388 0 0 -0.667616 0 2.265753 0 0 -0.351995 -0.62926 0 2.28843 0 +O O76 1 0.61844362 0.13934602 0.47623957 1 0 -0.705809 0 2.056404 0 0 -0.635135 0 2.283134 0 0 -0.659352 0 2.270324 0 0 -0.342177 -0.618468 0 2.291481 0 +O O77 1 0.11843392 0.36065231 0.02375572 1 0 -0.705825 0 2.056584 0 0 -0.635178 0 2.283269 0 0 -0.659356 0 2.270436 0 0 -0.342228 -0.618517 0 2.291614 0 +O O78 1 0.38155096 0.86065585 0.52376183 1 0 -0.705865 0 2.056319 0 0 -0.63523 0 2.283034 0 0 -0.659443 0 2.270218 0 0 -0.342236 -0.618563 0 2.291388 0 +O O79 1 0.88155931 0.63934761 0.97624197 1 0 -0.705838 0 2.056596 0 0 -0.635137 0 2.283264 0 0 -0.659321 0 2.270438 0 0 -0.342162 -0.618472 0 2.291609 0 +O O80 1 0.63845314 0.29272377 0.63995075 1 0 -0.63617 0 1.931916 0 0 -0.577745 0 2.145267 0 0 -0.600862 0 2.13231 0 0 -0.314888 -0.561733 0 2.153793 0 +O O81 1 0.13844458 0.20727212 0.86004564 1 0 -0.636191 0 1.931979 0 0 -0.577765 0 2.145292 0 0 -0.600886 0 2.132345 0 0 -0.314924 -0.561757 0 2.153827 0 +O O82 1 0.36154815 0.70727134 0.36004843 1 0 -0.636105 0 1.931795 0 0 -0.577739 0 2.145131 0 0 -0.600855 0 2.132176 0 0 -0.314894 -0.561738 0 2.153664 0 +O O83 1 0.86155537 0.79272972 0.13995160 1 0 -0.636066 0 1.931938 0 0 -0.577712 0 2.145297 0 0 -0.600831 0 2.132349 0 0 -0.31487 -0.56171 0 2.153831 0 +O O84 1 0.77164353 0.47995690 0.09831561 1 0 -0.871022 0 1.828737 0 0 -0.820323 0 2.008159 0 0 -0.836992 0 1.980356 0 0 -0.595795 -0.808728 0 2.02732 0 +O O85 1 0.27165566 0.02004190 0.40168570 1 0 -0.87096 0 1.828649 0 0 -0.820302 0 2.008 0 0 -0.836969 0 1.980189 0 0 -0.595856 -0.808695 0 2.027148 0 +O O86 1 0.22835776 0.52004013 0.90168314 1 0 -0.871168 0 1.828529 0 0 -0.820474 0 2.007944 0 0 -0.837145 0 1.980142 0 0 -0.595802 -0.808886 0 2.027114 0 +O O87 1 0.72834697 0.97995611 0.59831491 1 0 -0.870989 0 1.828651 0 0 -0.820276 0 2.008068 0 0 -0.836945 0 1.980257 0 0 -0.595818 -0.80867 0 2.02721 0 +O O88 1 0.08687175 0.61792710 0.20870377 1 0 -0.914936 0 1.852676 0 0 -0.856405 0 2.038234 0 0 -0.873381 0 2.003319 0 0 -0.614856 -0.844311 0 2.062532 0 +O O89 1 0.58686617 0.88206830 0.29128742 1 0 -0.914929 0 1.8527 0 0 -0.856419 0 2.038262 0 0 -0.873392 0 2.003343 0 0 -0.614895 -0.844317 0 2.062558 0 +O O90 1 0.91312954 0.38207379 0.79129577 1 0 -0.914983 0 1.852586 0 0 -0.856467 0 2.038178 0 0 -0.873444 0 2.003261 0 0 -0.6149 -0.844373 0 2.062478 0 +O O91 1 0.41312706 0.11792873 0.70871133 1 0 -0.915059 0 1.852468 0 0 -0.856496 0 2.038048 0 0 -0.873473 0 2.003122 0 0 -0.614897 -0.844388 0 2.062358 0 diff --git a/qmof_database/relaxed_structures/qmof-22e67b2.cif b/qmof_database/relaxed_structures/qmof-22e67b2.cif new file mode 100644 index 0000000000000000000000000000000000000000..059cc665b14dfa82da31ba5ef8730ccdd7b18927 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-22e67b2.cif @@ -0,0 +1,154 @@ +# generated using pymatgen +data_ZnH20C22(NO4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.24958723 +_cell_length_b 9.76852602 +_cell_length_c 11.29360000 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 98.99867502 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH20C22(NO4)2 +_chemical_formula_sum 'Zn2 H40 C44 N4 O16' +_cell_volume 1007.87183635 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.99999922 0.00000000 0.00000089 1 0 1.118155 0 1.746629 0 0 0.948916 0 2.185814 0 0 0.997685 0 2.128774 0 1.376792 0 0.686027 0.913882 0 2.225436 0 +Zn Zn1 1 0.49999961 0.00000000 0.50000089 1 0 1.118152 0 1.746634 0 0 0.948908 0 2.185809 0 0 0.997671 0 2.128771 0 1.376812 0 0.686038 0.913873 0 2.225432 0 +H H2 1 0.32235027 0.11895781 0.91943844 1 0 0.300377 0 0.912456 0 0 0.278734 0 0.979702 0 0 0.28749 0 0.972729 0 0.525953 0 0.309396 0.272682 0 0.984555 0 +H H3 1 0.82234823 0.11896092 0.58056244 1 0 0.300343 0 0.912475 0 0 0.278667 0 0.979797 0 0 0.287395 0 0.97283 0 0.525945 0 0.309387 0.272618 0 0.984642 0 +H H4 1 0.67765080 0.88103964 0.08056244 1 0 0.30032 0 0.912486 0 0 0.278696 0 0.979747 0 0 0.287428 0 0.972776 0 0.525944 0 0.309379 0.272647 0 0.984599 0 +H H5 1 0.17764920 0.88104068 0.41943844 1 0 0.300398 0 0.912443 0 0 0.278762 0 0.97969 0 0 0.287502 0 0.972721 0 0.525955 0 0.309406 0.27271 0 0.984545 0 +H H6 1 0.45989455 0.18930081 0.74972374 1 0 0.111568 0 0.984964 0 0 0.116838 0 1.053117 0 0 0.12091 0 1.05072 0 0.127864 0 0.101723 0.113854 0 1.055072 0 +H H7 1 0.95989485 0.18930496 0.75027626 1 0 0.111578 0 0.98501 0 0 0.116843 0 1.053158 0 0 0.120908 0 1.050771 0 0.127892 0 0.10174 0.113862 0 1.05511 0 +H H8 1 0.54010418 0.81069560 0.25027715 1 0 0.111564 0 0.985018 0 0 0.116832 0 1.053165 0 0 0.120899 0 1.050776 0 0.127892 0 0.101735 0.11385 0 1.055117 0 +H H9 1 0.04010492 0.81069768 0.24972374 1 0 0.111567 0 0.984973 0 0 0.116825 0 1.053133 0 0 0.120909 0 1.050722 0 0.127869 0 0.101729 0.113843 0 1.055086 0 +H H10 1 0.64070065 0.36703481 0.65287685 1 0 0.087407 0 0.970693 0 0 0.099802 0 1.030021 0 0 0.102467 0 1.028523 0 0.045752 0 0.098545 0.097734 0 1.031312 0 +H H11 1 0.14070263 0.36703792 0.84712138 1 0 0.087407 0 0.970694 0 0 0.099794 0 1.030034 0 0 0.102462 0 1.028531 0 0.045779 0 0.098552 0.097727 0 1.031326 0 +H H12 1 0.35929809 0.63296160 0.34712315 1 0 0.087403 0 0.970678 0 0 0.099782 0 1.030031 0 0 0.102452 0 1.028524 0 0.045749 0 0.098538 0.097715 0 1.03132 0 +H H13 1 0.85930003 0.63296264 0.15287597 1 0 0.087421 0 0.970648 0 0 0.099804 0 1.02999 0 0 0.102472 0 1.028487 0 0.04574 0 0.098544 0.097736 0 1.03128 0 +H H14 1 0.78633811 0.55540074 0.77319721 1 0 0.096061 0 0.972761 0 0 0.106461 0 1.034083 0 0 0.10974 0 1.032587 0 0.089166 0 0.098316 0.104266 0 1.035038 0 +H H15 1 0.28634174 0.55540074 0.72679925 1 0 0.096033 0 0.972771 0 0 0.106425 0 1.034096 0 0 0.109704 0 1.032598 0 0.089162 0 0.09832 0.104233 0 1.035049 0 +H H16 1 0.21365972 0.44459671 0.22680102 1 0 0.096007 0 0.9728 0 0 0.106405 0 1.034121 0 0 0.109684 0 1.032624 0 0.089142 0 0.098298 0.104211 0 1.035074 0 +H H17 1 0.71366166 0.44459774 0.27319721 1 0 0.096036 0 0.972777 0 0 0.106435 0 1.034105 0 0 0.109714 0 1.032609 0 0.08915 0 0.098304 0.104241 0 1.035059 0 +H H18 1 0.75111521 0.55834116 0.99120121 1 0 0.084143 0 0.972497 0 0 0.094795 0 1.033796 0 0 0.097453 0 1.032556 0 0.071615 0 0.09765 0.092809 0 1.034914 0 +H H19 1 0.25111668 0.55834116 0.50879613 1 0 0.084214 0 0.97246 0 0 0.094847 0 1.033771 0 0 0.097507 0 1.032525 0 0.071575 0 0.097675 0.092847 0 1.034904 0 +H H20 1 0.24888387 0.44165733 0.00879702 1 0 0.084178 0 0.972481 0 0 0.094821 0 1.033783 0 0 0.097479 0 1.032542 0 0.071587 0 0.097664 0.092835 0 1.034901 0 +H H21 1 0.74888365 0.44165836 0.49120033 1 0 0.084195 0 0.9725 0 0 0.09483 0 1.03381 0 0 0.097488 0 1.03257 0 0.071603 0 0.097664 0.092844 0 1.034928 0 +H H22 1 0.57812978 0.37430967 0.09004303 1 0 0.107772 0 0.97489 0 0 0.118449 0 1.033223 0 0 0.121734 0 1.031857 0 0.088423 0 0.104943 0.116153 0 1.03402 0 +H H23 1 0.07812801 0.37430967 0.40995520 1 0 0.107774 0 0.974865 0 0 0.11847 0 1.03317 0 0 0.121751 0 1.031807 0 0.088406 0 0.104946 0.116174 0 1.033967 0 +H H24 1 0.42187163 0.62568985 0.90995697 1 0 0.107775 0 0.974845 0 0 0.118476 0 1.033147 0 0 0.121756 0 1.031784 0 0.088419 0 0.104954 0.11618 0 1.033945 0 +H H25 1 0.92186925 0.62569089 0.59004303 1 0 0.107775 0 0.974885 0 0 0.118452 0 1.033209 0 0 0.121727 0 1.031855 0 0.088426 0 0.104947 0.116155 0 1.034008 0 +H H26 1 0.08720575 0.21522664 0.12742792 1 0 0.35393 0 0.93983 0 0 0.331339 0 1.006398 0 0 0.341454 0 0.996753 0 0.628986 0 0.292453 0.324217 0 1.013172 0 +H H27 1 0.58720626 0.21522560 0.37257296 1 0 0.353955 0 0.939803 0 0 0.331366 0 1.006363 0 0 0.341482 0 0.996719 0 0.628982 0 0.292463 0.324245 0 1.013137 0 +H H28 1 0.91279493 0.78477496 0.87257385 1 0 0.353952 0 0.939831 0 0 0.331366 0 1.006389 0 0 0.341483 0 0.996742 0 0.629021 0 0.292453 0.324243 0 1.013163 0 +H H29 1 0.41279515 0.78477392 0.62742969 1 0 0.353909 0 0.939825 0 0 0.331322 0 1.006387 0 0 0.341438 0 0.996742 0 0.628977 0 0.292457 0.324203 0 1.013159 0 +H H30 1 0.98444613 0.40533796 0.05961164 1 0 0.06636 0 0.962241 0 0 0.084311 0 1.033361 0 0 0.084215 0 1.034143 0 0.030584 0 0.090921 0.084815 0 1.032128 0 +H H31 1 0.48444436 0.40533796 0.44038748 1 0 0.066362 0 0.96223 0 0 0.084309 0 1.033366 0 0 0.084212 0 1.034149 0 0.030722 0 0.090919 0.084812 0 1.032134 0 +H H32 1 0.01555654 0.59466261 0.94038748 1 0 0.066374 0 0.962232 0 0 0.084316 0 1.03337 0 0 0.084221 0 1.034154 0 0.030795 0 0.090927 0.084821 0 1.032137 0 +H H33 1 0.51555524 0.59466364 0.55961252 1 0 0.06631 0 0.962285 0 0 0.084266 0 1.033411 0 0 0.084171 0 1.034192 0 0.030793 0 0.090899 0.08477 0 1.032177 0 +H H34 1 0.84873248 0.25819900 0.09195562 1 0 0.079325 0 0.958474 0 0 0.092835 0 1.030701 0 0 0.093604 0 1.030659 0 0.071649 0 0.090478 0.091935 0 1.031333 0 +H H35 1 0.34873253 0.25819693 0.40804349 1 0 0.079301 0 0.958495 0 0 0.092821 0 1.030712 0 0 0.093586 0 1.030674 0 0.071627 0 0.090473 0.091917 0 1.031355 0 +H H36 1 0.15126945 0.74180364 0.90804349 1 0 0.079297 0 0.958455 0 0 0.09279 0 1.030698 0 0 0.093579 0 1.030635 0 0.071616 0 0.090462 0.091884 0 1.031351 0 +H H37 1 0.65126871 0.74180156 0.59195562 1 0 0.079283 0 0.958473 0 0 0.092795 0 1.030699 0 0 0.093564 0 1.030656 0 0.071628 0 0.090475 0.091888 0 1.031347 0 +H H38 1 0.90230774 0.29579217 0.94259846 1 0 0.089954 0 0.964474 0 0 0.105707 0 1.031696 0 0 0.105823 0 1.03325 0 0.067063 0 0.097837 0.105605 0 1.030662 0 +H H39 1 0.40230813 0.29579217 0.55739977 1 0 0.089958 0 0.964507 0 0 0.105717 0 1.03172 0 0 0.105832 0 1.033275 0 0.067073 0 0.097835 0.105613 0 1.030689 0 +H H40 1 0.09769476 0.70420735 0.05739977 1 0 0.089991 0 0.964489 0 0 0.105747 0 1.031702 0 0 0.105861 0 1.033258 0 0.067055 0 0.09785 0.105644 0 1.030669 0 +H H41 1 0.59769129 0.70420839 0.44259935 1 0 0.089903 0 0.964525 0 0 0.105667 0 1.031737 0 0 0.105782 0 1.03329 0 0.067068 0 0.097829 0.105564 0 1.030705 0 +C C42 1 0.28172909 0.01963974 0.14458277 1 0 0.241385 0 3.870998 0 0 0.214431 0 4.153349 0 0 0.228644 0 4.164275 0 0.883612 0 0.11348 0.204629 0 4.145915 0 +C C43 1 0.78172870 0.01963974 0.35541988 1 0 0.241337 0 3.871038 0 0 0.214404 0 4.153382 0 0 0.228609 0 4.164315 0 0.883742 0 0.113458 0.204596 0 4.145952 0 +C C44 1 0.71826942 0.98036186 0.85542077 1 0 0.241363 0 3.871037 0 0 0.214455 0 4.153353 0 0 0.228644 0 4.164286 0 0.883626 0 0.113496 0.204642 0 4.145924 0 +C C45 1 0.21826890 0.98036289 0.64458100 1 0 0.241352 0 3.87099 0 0 0.214405 0 4.15335 0 0 0.228607 0 4.164275 0 0.883618 0 0.113487 0.204601 0 4.145919 0 +C C46 1 0.36595559 0.03225855 0.25525165 1 0 0.206129 0 3.822045 0 0 0.178821 0 4.105609 0 0 0.19382 0 4.115171 0 0.797315 0 0.10908 0.168595 0 4.099861 0 +C C47 1 0.86595429 0.03225959 0.24475101 1 0 0.206166 0 3.822129 0 0 0.178861 0 4.105694 0 0 0.193865 0 4.115257 0 0.797216 0 0.109058 0.168639 0 4.099943 0 +C C48 1 0.63404366 0.96774097 0.74475101 1 0 0.206162 0 3.822185 0 0 0.178829 0 4.105751 0 0 0.193844 0 4.115306 0 0.797352 0 0.109055 0.168611 0 4.099996 0 +C C49 1 0.13404206 0.96774201 0.75524811 1 0 0.206231 0 3.822121 0 0 0.178918 0 4.105712 0 0 0.193922 0 4.11528 0 0.797282 0 0.109065 0.168693 0 4.099962 0 +C C50 1 0.47985697 0.13590381 0.19745785 1 0 0.222635 0 3.842636 0 0 0.203234 0 4.124529 0 0 0.216967 0 4.135319 0 0.87418 0 0.116837 0.193051 0 4.117305 0 +C C51 1 0.97985710 0.13590692 0.30254126 1 0 0.222634 0 3.842559 0 0 0.203248 0 4.124442 0 0 0.216976 0 4.135232 0 0.874175 0 0.116841 0.193061 0 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3.909014 0 +C C83 1 0.44124447 0.29822369 0.46600464 1 0 -0.041985 0 3.640965 0 0 -0.140105 0 3.912459 0 0 -0.13353 0 3.916895 0 0.359567 0 -0.161802 -0.144509 0 3.909106 0 +C C84 1 0.05875642 0.70177687 0.96600553 1 0 -0.042013 0 3.64099 0 0 -0.140092 0 3.912494 0 0 -0.133533 0 3.916914 0 0.359571 0 -0.161796 -0.144498 0 3.909138 0 +C C85 1 0.55875495 0.70177687 0.53399536 1 0 -0.041848 0 3.640927 0 0 -0.139972 0 3.912427 0 0 -0.133398 0 3.91686 0 0.359566 0 -0.161775 -0.144377 0 3.909078 0 +N N86 1 0.40444367 0.16462806 0.97608026 1 0 -0.305206 0 3.43837 0 0 -0.250103 0 3.679748 0 0 -0.268601 0 3.69346 0 -1.30758 0 -0.371329 -0.23701 0 3.669539 0 +N N87 1 0.90444163 0.16463117 0.52392063 1 0 -0.305094 0 3.438244 0 0 -0.250108 0 3.67982 0 0 -0.268482 0 3.693428 0 -1.307076 0 -0.371343 -0.237014 0 3.669616 0 +N N88 1 0.59555740 0.83536939 0.02392151 1 0 -0.305079 0 3.438297 0 0 -0.250133 0 3.679842 0 0 -0.268504 0 3.693445 0 -1.307076 0 -0.371328 -0.237035 0 3.669628 0 +N N89 1 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0.14371768 1 0 -0.50395 0 2.18532 0 0 -0.438156 0 2.434875 0 0 -0.461262 0 2.428433 0 -1.168702 0 -0.279891 -0.422145 0 2.43937 0 +O O96 1 0.65482016 0.02232208 0.64371857 1 0 -0.503953 0 2.185406 0 0 -0.438124 0 2.434941 0 0 -0.461237 0 2.428505 0 -1.168711 0 -0.279873 -0.422112 0 2.439431 0 +O O97 1 0.15481998 0.02232519 0.85628143 1 0 -0.503986 0 2.185289 0 0 -0.438201 0 2.434886 0 0 -0.4613 0 2.428415 0 -1.168705 0 -0.279892 -0.422189 0 2.439379 0 +O O98 1 0.59591275 0.20944738 0.23098215 1 0 -0.478004 0 2.094329 0 0 -0.434625 0 2.313779 0 0 -0.455169 0 2.313219 0 -1.162142 0 -0.288388 -0.420105 0 2.314557 0 +O O99 1 0.09591149 0.20945049 0.26901785 1 0 -0.477994 0 2.094296 0 0 -0.434617 0 2.313744 0 0 -0.455162 0 2.313181 0 -1.162172 0 -0.288416 -0.420106 0 2.314538 0 +O O100 1 0.40408815 0.79054904 0.76901785 1 0 -0.477972 0 2.094339 0 0 -0.434608 0 2.313793 0 0 -0.455156 0 2.313236 0 -1.162198 0 -0.288417 -0.420092 0 2.314573 0 +O O101 1 0.90408736 0.79055318 0.73098481 1 0 -0.478021 0 2.094286 0 0 -0.434627 0 2.313714 0 0 -0.455169 0 2.313154 0 -1.162171 0 -0.28842 -0.4201 0 2.314483 0 +O O102 1 0.05695084 0.21450319 0.04106574 1 0 -0.545426 0 2.196945 0 0 -0.471642 0 2.454372 0 0 -0.49249 0 2.442607 0 -1.142685 0 -0.406496 -0.456429 0 2.461907 0 +O O103 1 0.55695062 0.21450423 0.45893515 1 0 -0.545481 0 2.197004 0 0 -0.471701 0 2.454428 0 0 -0.492546 0 2.442663 0 -1.142681 0 -0.406531 -0.456489 0 2.46197 0 +O O104 1 0.94305057 0.78549633 0.95893603 1 0 -0.545481 0 2.19704 0 0 -0.471726 0 2.454476 0 0 -0.492584 0 2.442722 0 -1.14267 0 -0.406532 -0.45652 0 2.462035 0 +O O105 1 0.44304988 0.78549633 0.54106662 1 0 -0.545479 0 2.196967 0 0 -0.471694 0 2.454387 0 0 -0.492546 0 2.442627 0 -1.142659 0 -0.40653 -0.456478 0 2.461915 0 diff --git a/qmof_database/relaxed_structures/qmof-25fb70b.cif b/qmof_database/relaxed_structures/qmof-25fb70b.cif new file mode 100644 index 0000000000000000000000000000000000000000..0e4509a4df6398fcc87676ab02d9a846c89af2b0 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-25fb70b.cif @@ -0,0 +1,109 @@ +# generated using pymatgen +data_CdH14C12(BrN)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 3.99616672 +_cell_length_b 11.47211758 +_cell_length_c 14.85019372 +_cell_angle_alpha 90.00035514 +_cell_angle_beta 89.99991008 +_cell_angle_gamma 88.03256055 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH14C12(BrN)2 +_chemical_formula_sum 'Cd2 H28 C24 Br4 N4' +_cell_volume 680.39829265 +_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 0.00001010 0.00001818 0.00000741 1 0 0.850994 0 1.956319 0 0 0.682178 0 2.401547 0 0 0.732766 0 2.364192 0 0 0.541525 0.646738 0 2.427122 0 +Cd Cd1 1 0.00001368 0.50000088 0.49999732 1 0 0.851053 0 1.956197 0 0 0.682243 0 2.401396 0 0 0.732833 0 2.36404 0 0 0.541551 0.646805 0 2.426968 0 +H H2 1 0.74631797 0.90289915 0.80623923 1 0 0.071835 0 0.983993 0 0 0.077883 0 1.058621 0 0 0.080548 0 1.056341 0 0 0.096443 0.07587 0 1.060389 0 +H H3 1 0.74633537 0.40290212 0.69376615 1 0 0.071835 0 0.983935 0 0 0.077919 0 1.058545 0 0 0.080535 0 1.05632 0 0 0.096451 0.075906 0 1.060309 0 +H H4 1 0.25367073 0.09709220 0.19375119 1 0 0.07176 0 0.983993 0 0 0.077882 0 1.058562 0 0 0.080535 0 1.056295 0 0 0.096457 0.075869 0 1.060328 0 +H H5 1 0.25366337 0.59709782 0.30622763 1 0 0.071689 0 0.984084 0 0 0.077837 0 1.058659 0 0 0.080452 0 1.056437 0 0 0.096429 0.075824 0 1.060421 0 +H H6 1 0.01566797 0.13600052 0.59131785 1 0 0.09619 0 0.952306 0 0 0.107097 0 1.015969 0 0 0.110162 0 1.013303 0 0 0.095878 0.104714 0 1.018135 0 +H H7 1 0.01564237 0.63601943 0.90868186 1 0 0.096104 0 0.952485 0 0 0.107037 0 1.016118 0 0 0.110133 0 1.013419 0 0 0.095877 0.10465 0 1.018288 0 +H H8 1 0.98440584 0.86398715 0.40869277 1 0 0.096242 0 0.952181 0 0 0.107085 0 1.015911 0 0 0.110209 0 1.013186 0 0 0.095858 0.104693 0 1.018081 0 +H H9 1 0.98430885 0.36399069 0.09131193 1 0 0.096165 0 0.952437 0 0 0.107081 0 1.01608 0 0 0.110148 0 1.013413 0 0 0.095879 0.104716 0 1.018223 0 +H H10 1 0.26329223 0.26252438 0.70668898 1 0 0.096842 0 0.97469 0 0 0.104732 0 1.041356 0 0 0.107738 0 1.040521 0 0 0.094736 0.102582 0 1.042059 0 +H H11 1 0.26328002 0.76254303 0.79331593 1 0 0.096893 0 0.974584 0 0 0.104802 0 1.041244 0 0 0.107815 0 1.040403 0 0 0.094797 0.102642 0 1.041977 0 +H H12 1 0.73678656 0.73745625 0.29332097 1 0 0.096886 0 0.974748 0 0 0.104828 0 1.041377 0 0 0.107853 0 1.0405 0 0 0.094821 0.102669 0 1.04211 0 +H H13 1 0.73673378 0.23746544 0.20668324 1 0 0.096856 0 0.974742 0 0 0.104805 0 1.04134 0 0 0.107815 0 1.040503 0 0 0.094779 0.102647 0 1.042068 0 +H H14 1 0.23889760 0.20217061 0.87053789 1 0 0.06674 0 0.994681 0 0 0.073723 0 1.066942 0 0 0.076572 0 1.064078 0 0 0.094426 0.071573 0 1.069142 0 +H H15 1 0.23889655 0.70216334 0.62947416 1 0 0.066703 0 0.994947 0 0 0.073687 0 1.067194 0 0 0.076533 0 1.064336 0 0 0.094423 0.071565 0 1.069367 0 +H H16 1 0.76108357 0.79781822 0.12947543 1 0 0.066606 0 0.99481 0 0 0.073626 0 1.067017 0 0 0.076474 0 1.064152 0 0 0.094399 0.071465 0 1.069229 0 +H H17 1 0.76109467 0.29783321 0.37052770 1 0 0.066772 0 0.994758 0 0 0.07379 0 1.066977 0 0 0.076634 0 1.064122 0 0 0.094474 0.071647 0 1.069167 0 +H H18 1 0.90714770 0.88626677 0.57677213 1 0 0.109441 0 0.9513 0 0 0.130173 0 1.017559 0 0 0.131064 0 1.017336 0 0 0.089281 0.129448 0 1.017801 0 +H H19 1 0.90713578 0.38626244 0.92323447 1 0 0.109325 0 0.951178 0 0 0.130071 0 1.017458 0 0 0.130966 0 1.017228 0 0 0.089241 0.129344 0 1.017705 0 +H H20 1 0.09285857 0.11373656 0.42322301 1 0 0.109429 0 0.951203 0 0 0.130162 0 1.017481 0 0 0.131056 0 1.017254 0 0 0.089307 0.129436 0 1.017723 0 +H H21 1 0.09282540 0.61373449 0.07676874 1 0 0.109479 0 0.951149 0 0 0.130205 0 1.017399 0 0 0.131095 0 1.017175 0 0 0.089296 0.129479 0 1.017643 0 +H H22 1 0.53056650 0.97188303 0.57811446 1 0 0.107573 0 0.957103 0 0 0.131025 0 1.017617 0 0 0.131711 0 1.018139 0 0 0.090409 0.130461 0 1.017278 0 +H H23 1 0.53055212 0.47188656 0.92188930 1 0 0.107588 0 0.956948 0 0 0.130997 0 1.017523 0 0 0.131679 0 1.018049 0 0 0.090408 0.130452 0 1.017164 0 +H H24 1 0.46944729 0.02812021 0.42188135 1 0 0.107624 0 0.957036 0 0 0.131059 0 1.017564 0 0 0.131742 0 1.018094 0 0 0.09044 0.130498 0 1.017222 0 +H H25 1 0.46941910 0.52811634 0.07810516 1 0 0.107729 0 0.956867 0 0 0.13112 0 1.017459 0 0 0.131802 0 1.017986 0 0 0.090471 0.130565 0 1.017112 0 +H H26 1 0.58860016 0.85363128 0.65452598 1 0 0.109248 0 0.959955 0 0 0.131888 0 1.020674 0 0 0.13273 0 1.021527 0 0 0.090243 0.131194 0 1.02017 0 +H H27 1 0.58859888 0.35363488 0.84547587 1 0 0.109242 0 0.959914 0 0 0.131883 0 1.020634 0 0 0.132711 0 1.021503 0 0 0.090267 0.131197 0 1.02012 0 +H H28 1 0.41140361 0.14637121 0.34546646 1 0 0.109224 0 0.960032 0 0 0.131878 0 1.020721 0 0 0.13273 0 1.021566 0 0 0.090244 0.131186 0 1.020211 0 +H H29 1 0.41136730 0.64636198 0.15451657 1 0 0.109252 0 0.960013 0 0 0.131931 0 1.020657 0 0 0.132773 0 1.021511 0 0 0.090276 0.131236 0 1.020152 0 +C C30 1 0.85999613 0.98155092 0.78065185 1 0 0.058559 0 3.679576 0 0 0.022202 0 3.924283 0 0 0.027874 0 3.94356 0 0 0.033789 0.018705 0 3.911091 0 +C C31 1 0.86002837 0.48155566 0.71935116 1 0 0.058526 0 3.679808 0 0 0.022126 0 3.924592 0 0 0.027842 0 3.943861 0 0 0.033766 0.018612 0 3.911433 0 +C C32 1 0.14000260 0.01844379 0.21934934 1 0 0.058585 0 3.679498 0 0 0.022139 0 3.924268 0 0 0.027821 0 3.943532 0 0 0.033768 0.018639 0 3.911084 0 +C C33 1 0.13996036 0.51844353 0.28064733 1 0 0.058726 0 3.679863 0 0 0.02222 0 3.924587 0 0 0.027932 0 3.943878 0 0 0.033819 0.01872 0 3.911398 0 +C C34 1 0.86180232 0.00673031 0.68848516 1 0 0.094009 0 3.745194 0 0 0.127679 0 3.975768 0 0 0.123499 0 4.002076 0 0 -0.005896 0.130183 0 3.957962 0 +C C35 1 0.86183247 0.50673289 0.81151298 1 0 0.094128 0 3.745757 0 0 0.127724 0 3.976413 0 0 0.123545 0 4.002712 0 0 -0.005935 0.130222 0 3.958611 0 +C C36 1 0.13817389 0.99326817 0.31151469 1 0 0.094141 0 3.745505 0 0 0.127752 0 3.976122 0 0 0.123572 0 4.002441 0 0 -0.005907 0.130253 0 3.958317 0 +C C37 1 0.13817377 0.49326434 0.18848350 1 0 0.094102 0 3.745626 0 0 0.127762 0 3.976192 0 0 0.123584 0 4.002491 0 0 -0.005911 0.130263 0 3.958382 0 +C C38 1 0.00864816 0.11043152 0.66205020 1 0 -0.061374 0 3.687336 0 0 -0.085923 0 3.928945 0 0 -0.083759 0 3.947574 0 0 -0.07098 -0.086942 0 3.916256 0 +C C39 1 0.00861800 0.61042985 0.83795814 1 0 -0.061288 0 3.687221 0 0 -0.085818 0 3.928796 0 0 -0.083683 0 3.947423 0 0 -0.070953 -0.086833 0 3.916108 0 +C C40 1 0.99138815 0.88956969 0.33795705 1 0 -0.061536 0 3.687093 0 0 -0.085986 0 3.928672 0 0 -0.083882 0 3.947296 0 0 -0.070987 -0.086993 0 3.915977 0 +C C41 1 0.99136320 0.38956508 0.16204035 1 0 -0.06131 0 3.687352 0 0 -0.08584 0 3.928909 0 0 -0.083677 0 3.947535 0 0 -0.07099 -0.086871 0 3.9162 0 +C C42 1 0.14504293 0.18244350 0.72682997 1 0 -0.116022 0 3.758572 0 0 -0.126005 0 4.010349 0 0 -0.132935 0 4.033061 0 0 -0.090368 -0.12153 0 3.995056 0 +C C43 1 0.14505088 0.68245388 0.77317192 1 0 -0.116088 0 3.75798 0 0 -0.126102 0 4.009751 0 0 -0.133037 0 4.032467 0 0 -0.090326 -0.121631 0 3.994458 0 +C C44 1 0.85498329 0.81754128 0.27316651 1 0 -0.115969 0 3.758071 0 0 -0.126032 0 4.009815 0 0 -0.132964 0 4.032553 0 0 -0.090317 -0.121564 0 3.994515 0 +C C45 1 0.85494539 0.31755306 0.22682253 1 0 -0.116037 0 3.758354 0 0 -0.126087 0 4.010158 0 0 -0.133021 0 4.032874 0 0 -0.090322 -0.12161 0 3.994854 0 +C C46 1 0.13178017 0.15001751 0.81699774 1 0 0.111586 0 3.720883 0 0 0.078108 0 3.971829 0 0 0.084265 0 3.991783 0 0 0.031464 0.07406 0 3.958524 0 +C C47 1 0.13181128 0.65001465 0.68300872 1 0 0.111718 0 3.721535 0 0 0.07825 0 3.972436 0 0 0.084403 0 3.992392 0 0 0.03146 0.074195 0 3.959093 0 +C C48 1 0.86820856 0.84998081 0.18299806 1 0 0.111724 0 3.721224 0 0 0.07823 0 3.972125 0 0 0.084381 0 3.992075 0 0 0.031488 0.074206 0 3.958798 0 +C C49 1 0.86821497 0.34997623 0.31699113 1 0 0.111522 0 3.7207 0 0 0.077976 0 3.971659 0 0 0.084131 0 3.99162 0 0 0.031323 0.073902 0 3.958399 0 +C C50 1 0.71403168 0.92540242 0.62131780 1 0 -0.334199 0 3.738224 0 0 -0.418919 0 3.971671 0 0 -0.42066 0 3.983606 0 0 -0.240161 -0.417323 0 3.963502 0 +C C51 1 0.71405021 0.42541215 0.87867558 1 0 -0.33419 0 3.73802 0 0 -0.418845 0 3.971543 0 0 -0.420575 0 3.983496 0 0 -0.24018 -0.417266 0 3.963355 0 +C C52 1 0.28596455 0.07459581 0.37867262 1 0 -0.334276 0 3.738327 0 0 -0.418978 0 3.971827 0 0 -0.420719 0 3.983739 0 0 -0.24024 -0.417378 0 3.963649 0 +C C53 1 0.28593603 0.57459143 0.12131753 1 0 -0.334469 0 3.738077 0 0 -0.419143 0 3.971557 0 0 -0.420878 0 3.983489 0 0 -0.240273 -0.417552 0 3.963387 0 +Br Br54 1 0.48631581 0.16860908 0.03235611 1 0 -0.517098 0 1.042594 0 0 -0.457437 0 1.351582 0 0 -0.476683 0 1.330192 0 0 -0.248364 -0.443513 0 1.36676 0 +Br Br55 1 0.48629963 0.66859612 0.46764989 1 0 -0.517077 0 1.042473 0 0 -0.457433 0 1.351494 0 0 -0.476681 0 1.330115 0 0 -0.248349 -0.443513 0 1.366669 0 +Br Br56 1 0.51364055 0.83143061 0.96766259 1 0 -0.517042 0 1.04253 0 0 -0.457419 0 1.351592 0 0 -0.476665 0 1.330213 0 0 -0.248339 -0.443496 0 1.366765 0 +Br Br57 1 0.51371918 0.33141142 0.53235399 1 0 -0.517119 0 1.042519 0 0 -0.457478 0 1.351525 0 0 -0.47672 0 1.33013 0 0 -0.248374 -0.443554 0 1.366697 0 +N N58 1 0.99175793 0.05087011 0.84347042 1 0 -0.318823 0 3.306876 0 0 -0.237318 0 3.565735 0 0 -0.25851 0 3.5899 0 0 -0.331669 -0.222845 0 3.548787 0 +N N59 1 0.99179430 0.55087829 0.65653528 1 0 -0.318945 0 3.30736 0 0 -0.237423 0 3.566184 0 0 -0.258613 0 3.590343 0 0 -0.331708 -0.222952 0 3.549239 0 +N N60 1 0.00823076 0.94912037 0.15653751 1 0 -0.318888 0 3.307386 0 0 -0.237324 0 3.566173 0 0 -0.258524 0 3.590361 0 0 -0.331738 -0.222856 0 3.549225 0 +N N61 1 0.00823950 0.44912208 0.34346793 1 0 -0.318897 0 3.306803 0 0 -0.237284 0 3.565628 0 0 -0.258479 0 3.589785 0 0 -0.331674 -0.222807 0 3.548661 0 diff --git a/qmof_database/relaxed_structures/qmof-26a5292.cif b/qmof_database/relaxed_structures/qmof-26a5292.cif new file mode 100644 index 0000000000000000000000000000000000000000..1d1f23719fc934ca30805855c6200475ec3cc8d8 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-26a5292.cif @@ -0,0 +1,90 @@ +# generated using pymatgen +data_Al2H18C26O11 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.89991960 +_cell_length_b 11.12489268 +_cell_length_c 17.59158492 +_cell_angle_alpha 79.96947591 +_cell_angle_beta 81.69714750 +_cell_angle_gamma 72.13189894 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Al2H18C26O11 +_chemical_formula_sum 'Al2 H18 C26 O11' +_cell_volume 1259.59244253 +_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 0.49983609 0.50061227 0.50091102 1 2.506539 0 0.410948 1.638522 0 2.549439 0 +Al Al1 1 0.00169592 0.49720835 0.50070817 1 2.509354 0 0.407117 1.646729 0 2.562624 0 +H H2 1 0.23413448 0.60026261 0.41144153 1 0.604091 0 0.343896 0.419779 0 0.868805 0 +H H3 1 0.79796288 0.35207883 0.56166784 1 0.628916 0 0.347583 0.424407 0 0.862627 0 +H H4 1 0.13393528 0.11523810 0.49257766 1 0.095672 0 0.104155 0.111188 0 1.014291 0 +H H5 1 0.75055940 0.12036543 0.50553321 1 0.110996 0 0.111756 0.131484 0 0.999018 0 +H H6 1 0.25732228 0.87968095 0.49537189 1 0.139562 0 0.107246 0.117299 0 1.031796 0 +H H7 1 0.54587975 0.48981329 0.25810153 1 0.077268 0 0.105089 0.105658 0 1.01687 0 +H H8 1 0.63838156 0.48777496 0.11459752 1 0.098203 0 0.100716 0.100704 0 1.065597 0 +H H9 1 0.15142932 0.50144599 0.27921803 1 0.0786 0 0.108483 0.11572 0 1.005961 0 +H H10 1 0.85098512 0.49536584 0.72062848 1 0.103945 0 0.111845 0.123455 0 0.997429 0 +H H11 1 0.45213024 0.51451836 0.74182699 1 0.096352 0 0.107904 0.11047 0 1.011289 0 +H H12 1 0.35912162 0.51575687 0.88560497 1 0.080391 0 0.100705 0.099808 0 1.065646 0 +H H13 1 0.93611755 0.78489492 0.51015326 1 0.66156 0 0.314777 0.358057 0 0.961795 0 +H H14 1 0.41285120 0.41038531 0.15280326 1 0.055827 0 0.100687 0.140078 0 0.98467 0 +H H15 1 0.31815561 0.50278380 0.06555388 1 0.054087 0 0.091975 0.129649 0 1.015297 0 +H H16 1 0.33979884 0.57930779 0.14364631 1 0.054446 0 0.098725 0.137368 0 0.992316 0 +H H17 1 0.65928948 0.42037161 0.85411156 1 0.07838 0 0.098842 0.137479 0 0.993458 0 +H H18 1 0.68455136 0.49027257 0.93470544 1 0.046347 0 0.091027 0.128325 0 1.017238 0 +H H19 1 0.58807443 0.58867264 0.84937432 1 0.048655 0 0.100726 0.140223 0 0.984233 0 +C C20 1 0.79659287 0.50386430 0.36222585 1 1.570291 0 0.269286 0.651339 0 4.071715 0 +C C21 1 0.64030601 0.72694524 0.50208211 1 1.518271 0 0.268461 0.657646 0 4.065209 0 +C C22 1 0.20325176 0.49871379 0.63792998 1 1.580846 0 0.269657 0.646038 0 4.083 0 +C C23 1 0.36143741 0.27254763 0.50005385 1 1.573205 0 0.271138 0.650105 0 4.065891 0 +C C24 1 0.57267171 0.86642947 0.50170082 1 -0.04498 0 -0.032661 -0.195534 0 3.973389 0 +C C25 1 0.43513865 0.13165558 0.49939206 1 -0.030563 0 -0.011847 -0.016613 0 3.999712 0 +C C26 1 0.71384384 0.93514808 0.50482926 1 0.572636 0 0.096078 0.316314 0 4.055206 0 +C C27 1 0.29506896 0.06407491 0.49604350 1 0.008579 0 -0.097737 -0.129977 0 4.000606 0 +C C28 1 0.64240147 0.06776890 0.50335050 1 -0.028324 0 -0.095387 -0.215975 0 3.926258 0 +C C29 1 0.36437492 0.93313465 0.49732196 1 -0.050179 0 -0.079787 -0.059295 0 3.990964 0 +C C30 1 0.84323983 0.49821348 0.27728742 1 -0.044064 0 -0.015979 -0.041701 0 3.994316 0 +C C31 1 0.69718231 0.49265387 0.23112920 1 -0.062325 0 -0.085769 -0.100675 0 4.00636 0 +C C32 1 0.74743805 0.49136394 0.15201340 1 -0.055503 0 -0.088051 -0.135392 0 3.992971 0 +C C33 1 0.94210735 0.49543728 0.11656916 1 0.101535 0 0.001275 0.085682 0 4.089372 0 +C C34 1 0.09097280 0.49785761 0.16311664 1 -0.015461 0 0.000727 0.136613 0 3.948022 0 +C C35 1 0.03838107 0.49936766 0.24247195 1 0.053456 0 -0.082331 -0.150478 0 3.938802 0 +C C36 1 0.98354154 0.49808968 0.03523953 1 0.104007 0 -0.038904 -0.098731 0 4.117838 0 +C C37 1 0.01524355 0.50236273 0.96477608 1 -0.520327 0 -0.036633 -0.092884 0 4.116122 0 +C C38 1 0.05701029 0.50515088 0.88342733 1 0.103733 0 0.001027 0.084092 0 4.088867 0 +C C39 1 0.90936298 0.50080022 0.83691666 1 -0.025316 0 0.000743 0.136114 0 3.948659 0 +C C40 1 0.96222954 0.49956488 0.75753562 1 0.010202 0 -0.080175 -0.150432 0 3.929421 0 +C C41 1 0.15641277 0.50333681 0.72290124 1 -0.012369 0 -0.014449 -0.040084 0 3.996211 0 +C C42 1 0.30149959 0.51041434 0.76895927 1 -0.073596 0 -0.083758 -0.100215 0 4.002426 0 +C C43 1 0.25094413 0.51114934 0.84810734 1 -0.036782 0 -0.088807 -0.135919 0 3.993871 0 +C C44 1 0.30144067 0.49795812 0.12886446 1 -0.086507 0 -0.237607 -0.416573 0 3.986531 0 +C C45 1 0.69946413 0.49934530 0.87120363 1 -0.09927 0 -0.237252 -0.416443 0 3.988559 0 +O O46 1 0.61958352 0.49931717 0.39363026 1 -1.258583 0 -0.239914 -0.59927 0 2.312334 0 +O O47 1 0.83297782 0.66997209 0.50760006 1 -1.254218 0 -0.234219 -0.600258 0 2.3781 0 +O O48 1 0.06146678 0.48617947 0.60342242 1 -1.271799 0 -0.236948 -0.601896 0 2.375897 0 +O O49 1 0.49445381 0.32787674 0.50623713 1 -1.269916 0 -0.2371 -0.605994 0 2.348585 0 +O O50 1 0.37831693 0.50614164 0.60626464 1 -1.25752 0 -0.234853 -0.584204 0 2.316382 0 +O O51 1 0.17029323 0.32599610 0.49545881 1 -1.275541 0 -0.237085 -0.60261 0 2.34129 0 +O O52 1 0.94034882 0.51468977 0.39663453 1 -1.270419 0 -0.241373 -0.614126 0 2.36478 0 +O O53 1 0.50882663 0.67140189 0.49605354 1 -1.260922 0 -0.228575 -0.574136 0 2.346972 0 +O O54 1 0.23312413 0.56047482 0.46506267 1 -1.411814 0 -0.451583 -0.98081 0 2.121125 0 +O O55 1 0.76700967 0.43889580 0.53529282 1 -1.434644 0 -0.450046 -0.981135 0 2.129127 0 +O O56 1 0.91593661 0.87824250 0.50921341 1 -1.175005 0 -0.343761 -0.438987 0 2.294039 0 diff --git a/qmof_database/relaxed_structures/qmof-298eb52.cif b/qmof_database/relaxed_structures/qmof-298eb52.cif new file mode 100644 index 0000000000000000000000000000000000000000..c2ac1b2c7fd2833009e2a13d2da30b6a6687ab66 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-298eb52.cif @@ -0,0 +1,156 @@ +# generated using pymatgen +data_LaH9C7SO9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.39384503 +_cell_length_b 7.98929529 +_cell_length_c 19.28727786 +_cell_angle_alpha 90.00008237 +_cell_angle_beta 89.99946753 +_cell_angle_gamma 75.49846948 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural LaH9C7SO9 +_chemical_formula_sum 'La4 H36 C28 S4 O36' +_cell_volume 1252.21513364 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_charge + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +La La0 1 0.34129796 0.33942062 0.51130537 1 0 2.125557 0 1.686975 0 2.304045 0 2.020255 0 2.172093 0 0 2.115005 0 2.081276 0 0 1.383975 1.949045 0 2.235339 0 +La La1 1 0.15870532 0.66057722 0.01130586 1 0 2.125628 0 1.686915 0 2.304087 0 2.0203 0 2.172087 0 0 2.11503 0 2.081313 0 0 1.383984 1.949112 0 2.235366 0 +La La2 1 0.65869925 0.66057249 0.48869591 1 0 2.1256 0 1.68694 0 2.3041 0 2.020288 0 2.172052 0 0 2.115029 0 2.081255 0 0 1.38401 1.94907 0 2.235293 0 +La La3 1 0.84130006 0.33942743 0.98869594 1 0 2.125575 0 1.687016 0 2.304086 0 2.020258 0 2.172148 0 0 2.114988 0 2.081372 0 0 1.383964 1.949045 0 2.235437 0 +H H4 1 0.11545528 0.08375620 0.57125576 1 0 0.445223 0 0.844116 0 0.671498 0 0.41615 0 0.903029 0 0 0.42692 0 0.887338 0 0 0.305054 0.408449 0 0.914236 0 +H H5 1 0.38453388 0.91624521 0.07125990 1 0 0.445234 0 0.844074 0 0.671578 0 0.416168 0 0.902978 0 0 0.426938 0 0.887288 0 0 0.305072 0.408477 0 0.914177 0 +H H6 1 0.88454739 0.91624124 0.42874397 1 0 0.445228 0 0.844113 0 0.671508 0 0.416154 0 0.903026 0 0 0.426924 0 0.887336 0 0 0.305043 0.408449 0 0.914239 0 +H H7 1 0.61546937 0.08375720 0.92873983 1 0 0.445159 0 0.844164 0 0.671595 0 0.416093 0 0.903068 0 0 0.426863 0 0.88738 0 0 0.305009 0.408394 0 0.91427 0 +H H8 1 0.23301879 0.97683271 0.51195580 1 0 0.415701 0 0.890633 0 0.6448 0 0.385714 0 0.953333 0 0 0.39658 0 0.937276 0 0 0.305216 0.377911 0 0.964857 0 +H H9 1 0.26697933 0.02316711 0.01195681 1 0 0.415637 0 0.890707 0 0.644825 0 0.385642 0 0.953429 0 0 0.396513 0 0.937363 0 0 0.305194 0.377848 0 0.964945 0 +H H10 1 0.76698219 0.02316874 0.48804237 1 0 0.415693 0 0.890656 0 0.64483 0 0.3857 0 0.953368 0 0 0.396568 0 0.937306 0 0 0.30522 0.377896 0 0.964893 0 +H H11 1 0.73301952 0.97683209 0.98804240 1 0 0.415711 0 0.890639 0 0.644817 0 0.38573 0 0.95333 0 0 0.396601 0 0.937265 0 0 0.305215 0.377928 0 0.964854 0 +H H12 1 0.11022415 0.17177095 0.41353122 1 0 0.427738 0 0.836608 0 0.638071 0 0.406016 0 0.896923 0 0 0.415494 0 0.882972 0 0 0.314146 0.399135 0 0.907058 0 +H H13 1 0.38977806 0.82823278 0.91353361 1 0 0.427702 0 0.83669 0 0.638114 0 0.40599 0 0.896959 0 0 0.415467 0 0.88301 0 0 0.314183 0.399116 0 0.907084 0 +H H14 1 0.88977502 0.82822568 0.58646643 1 0 0.427759 0 0.836658 0 0.638166 0 0.406045 0 0.896899 0 0 0.415523 0 0.882948 0 0 0.314153 0.399163 0 0.907037 0 +H H15 1 0.61022063 0.17176771 0.08646664 1 0 0.427698 0 0.836645 0 0.638112 0 0.405987 0 0.896952 0 0 0.415465 0 0.883001 0 0 0.314175 0.399119 0 0.90707 0 +H H16 1 0.02816364 0.37458365 0.41163979 1 0 0.448463 0 0.85434 0 0.664792 0 0.415828 0 0.92037 0 0 0.428359 0 0.902271 0 0 0.299914 0.406863 0 0.933296 0 +H H17 1 0.47183584 0.62542535 0.91163861 1 0 0.448414 0 0.85441 0 0.664817 0 0.415765 0 0.920464 0 0 0.428295 0 0.902365 0 0 0.299893 0.406808 0 0.933378 0 +H H18 1 0.97183521 0.62541555 0.58835890 1 0 0.448501 0 0.854286 0 0.664793 0 0.415871 0 0.92031 0 0 0.428402 0 0.90221 0 0 0.299935 0.406907 0 0.933235 0 +H H19 1 0.52816466 0.37457994 0.08836164 1 0 0.448434 0 0.85438 0 0.664803 0 0.415784 0 0.920433 0 0 0.428314 0 0.902335 0 0 0.299917 0.40683 0 0.933347 0 +H H20 1 0.41262982 0.00971125 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0 0.915468 0 0 0.421092 0 0.899146 0 0 0.307642 0.401947 0 0.927215 0 +H H27 1 0.08507787 0.05045036 0.08123720 1 0 0.435579 0 0.860652 0 0.636571 0 0.409903 0 0.915517 0 0 0.421032 0 0.899197 0 0 0.307617 0.401894 0 0.927257 0 +H H28 1 0.63510577 0.27794899 0.31951758 1 0 0.121813 0 0.918635 0 0.079463 0 0.135281 0 0.968489 0 0 0.139164 0 0.966894 0 0 0.113807 0.132481 0 0.969888 0 +H H29 1 0.86487294 0.72204923 0.81951548 1 0 0.121738 0 0.918548 0 0.079495 0 0.135197 0 0.968428 0 0 0.139081 0 0.966833 0 0 0.113729 0.132388 0 0.969845 0 +H H30 1 0.36489068 0.72204042 0.68048578 1 0 0.121838 0 0.918588 0 0.079616 0 0.135275 0 0.968477 0 0 0.139158 0 0.966883 0 0 0.113789 0.132471 0 0.969891 0 +H H31 1 0.13511583 0.27795382 0.18048113 1 0 0.121812 0 0.918571 0 0.079521 0 0.135255 0 0.968463 0 0 0.139138 0 0.966868 0 0 0.113755 0.132455 0 0.96989 0 +H H32 1 0.54614656 0.34709933 0.19811459 1 0 0.096316 0 0.960508 0 0.049842 0 0.107938 0 1.019239 0 0 0.111638 0 1.015563 0 0 0.107547 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2.11887 0 0 -0.325172 -0.582786 0 2.148923 0 +O O89 1 0.41984146 0.10998612 0.89264232 1 0 -0.654827 0 1.911842 0 -1.359078 0 -0.59722 0 2.136662 0 0 -0.617671 0 2.118808 0 0 -0.325265 -0.582935 0 2.148862 0 +O O90 1 0.91983525 0.10998596 0.60734776 1 0 -0.654809 0 1.911796 0 -1.359269 0 -0.59716 0 2.136616 0 0 -0.61761 0 2.118762 0 0 -0.325256 -0.58289 0 2.148822 0 +O O91 1 0.58016010 0.89002030 0.10735430 1 0 -0.654833 0 1.911806 0 -1.359039 0 -0.597235 0 2.136648 0 0 -0.617685 0 2.118792 0 0 -0.325296 -0.582962 0 2.148853 0 +O O92 1 0.46544519 0.10515253 0.42169872 1 0 -0.870617 0 1.85181 0 -1.274195 0 -0.826968 0 2.033964 0 0 -0.851762 0 2.002836 0 0 -0.627078 -0.808951 0 2.055709 0 +O O93 1 0.03456765 0.89484156 0.92169812 1 0 -0.870627 0 1.851761 0 -1.274496 0 -0.82702 0 2.033956 0 0 -0.851812 0 2.002829 0 0 -0.627129 -0.808994 0 2.055671 0 +O O94 1 0.53455642 0.89484379 0.57830153 1 0 -0.870654 0 1.851765 0 -1.274211 0 -0.827008 0 2.033913 0 0 -0.8518 0 2.002786 0 0 -0.627115 -0.808976 0 2.055682 0 +O O95 1 0.96543333 0.10515989 0.07829953 1 0 -0.870586 0 1.851808 0 -1.274356 0 -0.826981 0 2.033997 0 0 -0.851775 0 2.002869 0 0 -0.627106 -0.808953 0 2.05572 0 +O O96 1 0.50525603 0.46292909 0.42841789 1 0 -0.776206 0 2.086774 0 -1.242562 0 -0.735672 0 2.363786 0 0 -0.773217 0 2.361798 0 0 -0.472208 -0.707383 0 2.36327 0 +O O97 1 0.99474557 0.53706627 0.92841677 1 0 -0.77628 0 2.086899 0 -1.242482 0 -0.735684 0 2.363806 0 0 -0.773231 0 2.361816 0 0 -0.472211 -0.707416 0 2.363313 0 +O O98 1 0.49474956 0.53706418 0.57158443 1 0 -0.776196 0 2.086944 0 -1.242519 0 -0.735575 0 2.363805 0 0 -0.773126 0 2.36182 0 0 -0.472109 -0.707305 0 2.363305 0 +O O99 1 0.00524883 0.46293983 0.07158192 1 0 -0.776231 0 2.086846 0 -1.242553 0 -0.735671 0 2.363787 0 0 -0.773216 0 2.361793 0 0 -0.472191 -0.707405 0 2.36331 0 +O O100 1 0.36620258 0.52046240 0.10121138 1 0 -0.693035 0 2.020379 0 -1.231134 0 -0.642328 0 2.263412 0 0 -0.674471 0 2.254602 0 0 -0.377237 -0.619248 0 2.268595 0 +O O101 1 0.13378832 0.47955226 0.60120802 1 0 -0.692805 0 2.020337 0 -1.231158 0 -0.64216 0 2.263429 0 0 -0.674306 0 2.254629 0 0 -0.377191 -0.619079 0 2.268573 0 +O O102 1 0.63380768 0.47954162 0.89878991 1 0 -0.693154 0 2.020474 0 -1.231193 0 -0.642449 0 2.263555 0 0 -0.674593 0 2.25474 0 0 -0.37734 -0.619379 0 2.268719 0 +O O103 1 0.86621532 0.52046651 0.39879326 1 0 -0.692798 0 2.020296 0 -1.231232 0 -0.64215 0 2.263378 0 0 -0.674294 0 2.254576 0 0 -0.377201 -0.61907 0 2.268516 0 +O O104 1 0.15923081 0.72788504 0.14087602 1 0 -0.652358 0 1.961513 0 -1.20355 0 -0.610743 0 2.19525 0 0 -0.641287 0 2.190019 0 0 -0.369518 -0.588996 0 2.198012 0 +O O105 1 0.34075995 0.27210594 0.64087495 1 0 -0.652255 0 1.961491 0 -1.20348 0 -0.610557 0 2.195194 0 0 -0.64109 0 2.189944 0 0 -0.369444 -0.58883 0 2.197941 0 +O O106 1 0.84076077 0.27210502 0.85912630 1 0 -0.652342 0 1.961459 0 -1.203508 0 -0.610687 0 2.195185 0 0 -0.641225 0 2.189941 0 0 -0.369476 -0.588952 0 2.197931 0 +O O107 1 0.65923603 0.72788732 0.35912530 1 0 -0.652314 0 1.961475 0 -1.203474 0 -0.610632 0 2.195193 0 0 -0.64117 0 2.189954 0 0 -0.369527 -0.588906 0 2.19793 0 diff --git a/qmof_database/relaxed_structures/qmof-2d2b8f2.cif b/qmof_database/relaxed_structures/qmof-2d2b8f2.cif new file mode 100644 index 0000000000000000000000000000000000000000..1dbc17642fea28b78e1c9fcd40ca25452c09d005 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-2d2b8f2.cif @@ -0,0 +1,271 @@ +# generated using pymatgen +data_Zn4H40C62O13 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 21.64081437 +_cell_length_b 21.64078806 +_cell_length_c 34.51555862 +_cell_angle_alpha 90.00003938 +_cell_angle_beta 89.99979992 +_cell_angle_gamma 89.99997326 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn4H40C62O13 +_chemical_formula_sum 'Zn8 H80 C124 O26' +_cell_volume 16164.47404291 +_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 0.55230432 0.55230510 0.03285079 1 1.308475 0 0.668688 0.96171 0 2.385314 0 +Zn Zn1 1 0.44769567 0.55230009 0.96714724 1 1.308723 0 0.668645 0.961657 0 2.38545 0 +Zn Zn2 1 0.44769506 0.44769849 0.03285175 1 1.308684 0 0.668657 0.961713 0 2.385325 0 +Zn Zn3 1 0.55230451 0.44769482 0.96714942 1 1.308506 0 0.668669 0.961698 0 2.385282 0 +Zn Zn4 1 0.44769801 0.44769734 0.46714749 1 1.308785 0 0.668638 0.961666 0 2.385338 0 +Zn Zn5 1 0.44769411 0.55230355 0.53285034 1 1.308495 0 0.668662 0.961655 0 2.385427 0 +Zn Zn6 1 0.55230542 0.55230534 0.46714942 1 1.308461 0 0.668678 0.961684 0 2.38525 0 +Zn Zn7 1 0.55230156 0.44769366 0.53285049 1 1.308743 0 0.668679 0.961717 0 2.385282 0 +H H8 1 0.25678632 0.43031008 0.04429636 1 0.104882 0 0.107308 0.112282 0 0.993012 0 +H H9 1 0.14163677 0.43006982 0.04442077 1 0.064296 0 0.101703 0.101059 0 1.001085 0 +H H10 1 0.25678606 0.56968951 0.95570392 1 0.10487 0 0.107301 0.112292 0 0.993046 0 +H H11 1 0.14163605 0.56993121 0.95557946 1 0.064649 0 0.101713 0.101112 0 1.001082 0 +H H12 1 0.05714438 0.50011353 0.93761547 1 0.060814 0 0.102231 0.101679 0 1.000098 0 +H H13 1 0.05714358 0.49988755 0.06238524 1 0.060843 0 0.102206 0.101598 0 1.000077 0 +H H14 1 0.74321299 0.56968798 0.04429672 1 0.104727 0 0.107316 0.112321 0 0.99304 0 +H H15 1 0.85836254 0.56992962 0.04442089 1 0.064314 0 0.101699 0.101082 0 1.001099 0 +H H16 1 0.74321326 0.43031093 0.95570335 1 0.104867 0 0.107309 0.112295 0 0.993006 0 +H H17 1 0.85836281 0.43006969 0.95557894 1 0.064293 0 0.101692 0.101054 0 1.001102 0 +H H18 1 0.94285378 0.50010961 0.06238514 1 0.060875 0 0.102243 0.101658 0 1.000138 0 +H H19 1 0.94285458 0.49989013 0.93761537 1 0.060846 0 0.102241 0.101664 0 1.000093 0 +H H20 1 0.56939253 0.56938818 0.15105920 1 0.095401 0 0.102568 0.107606 0 1.038152 0 +H H21 1 0.43061082 0.43061508 0.15105845 1 0.095132 0 0.102624 0.107728 0 1.038046 0 +H H22 1 0.43061442 0.43061103 0.34894168 1 0.095203 0 0.102605 0.107693 0 1.038072 0 +H H23 1 0.56938736 0.56939245 0.34894098 1 0.095406 0 0.102575 0.107629 0 1.03815 0 +H H24 1 0.43061023 0.56938351 0.84894173 1 0.095148 0 0.102632 0.10775 0 1.038036 0 +H H25 1 0.56939293 0.43061127 0.84894097 1 0.095374 0 0.102577 0.107611 0 1.038171 0 +H H26 1 0.56938701 0.43060885 0.65105832 1 0.095376 0 0.102564 0.107678 0 1.038057 0 +H H27 1 0.43061309 0.56939033 0.65105908 1 0.095178 0 0.10259 0.107683 0 1.038069 0 +H H28 1 0.42937922 0.25679510 0.04371407 1 0.097464 0 0.107037 0.112124 0 0.99355 0 +H H29 1 0.42919210 0.14164634 0.04386529 1 0.064596 0 0.10176 0.101315 0 1.001392 0 +H H30 1 0.57061952 0.25679557 0.95628469 1 0.097477 0 0.107019 0.112095 0 0.993521 0 +H H31 1 0.57080808 0.14164727 0.95613546 1 0.064625 0 0.101786 0.10136 0 1.001353 0 +H H32 1 0.59952871 0.05714897 0.99993711 1 0.065153 0 0.10247 0.102144 0 0.999363 0 +H H33 1 0.40047105 0.05714893 0.00006331 1 0.065244 0 0.102471 0.102147 0 0.999304 0 +H H34 1 0.42937888 0.74320303 0.95628553 1 0.097418 0 0.107024 0.112103 0 0.993567 0 +H H35 1 0.42919078 0.85835225 0.95613490 1 0.064588 0 0.101749 0.101289 0 1.001342 0 +H H36 1 0.57061871 0.74320249 0.04371431 1 0.097497 0 0.10703 0.112115 0 0.993525 0 +H H37 1 0.57080722 0.85835080 0.04386442 1 0.064694 0 0.101767 0.101315 0 1.001364 0 +H H38 1 0.40047130 0.94284921 0.99993693 1 0.065273 0 0.102473 0.102163 0 0.999374 0 +H H39 1 0.59952851 0.94284861 0.00006300 1 0.065151 0 0.102467 0.102167 0 0.99936 0 +H H40 1 0.56969015 0.74321335 0.45570330 1 0.104843 0 0.107317 0.112303 0 0.993001 0 +H H41 1 0.56993133 0.85836304 0.45557816 1 0.064269 0 0.101725 0.101109 0 1.001134 0 +H H42 1 0.43031160 0.74321435 0.54429596 1 0.1049 0 0.107303 0.1123 0 0.993043 0 +H H43 1 0.43006990 0.85836404 0.54441970 1 0.064314 0 0.10172 0.101078 0 1.001082 0 +H H44 1 0.49988929 0.94285449 0.56238401 1 0.060875 0 0.10224 0.101644 0 1.000084 0 +H H45 1 0.50010959 0.94285488 0.43761419 1 0.060786 0 0.102213 0.101622 0 1.000133 0 +H H46 1 0.43031011 0.25678655 0.45570393 1 0.104878 0 0.107307 0.112287 0 0.993022 0 +H H47 1 0.43006847 0.14163686 0.45557932 1 0.064261 0 0.101722 0.101132 0 1.001104 0 +H H48 1 0.56968863 0.25678564 0.54429629 1 0.104906 0 0.107333 0.112343 0 0.992988 0 +H H49 1 0.56992987 0.14163595 0.54442055 1 0.064315 0 0.101731 0.101092 0 1.001064 0 +H H50 1 0.49988661 0.05714545 0.43761429 1 0.060796 0 0.102217 0.101633 0 1.000095 0 +H H51 1 0.50011130 0.05714460 0.56238410 1 0.060888 0 0.102237 0.101668 0 1.000093 0 +H H52 1 0.74320261 0.57061932 0.45628571 1 0.097481 0 0.107013 0.112083 0 0.993547 0 +H H53 1 0.85835123 0.57080782 0.45613522 1 0.064659 0 0.10177 0.101336 0 1.001339 0 +H H54 1 0.74320378 0.42938005 0.54371495 1 0.09744 0 0.107007 0.112041 0 0.99358 0 +H H55 1 0.85835240 0.42919195 0.54386548 1 0.064609 0 0.101742 0.101272 0 1.001417 0 +H H56 1 0.94284889 0.40047114 0.50006310 1 0.065252 0 0.102463 0.102152 0 0.999366 0 +H H57 1 0.94284838 0.59952859 0.49993741 1 0.065144 0 0.102475 0.102179 0 0.999383 0 +H H58 1 0.25679414 0.57061994 0.54371522 1 0.09746 0 0.10703 0.112085 0 0.993539 0 +H H59 1 0.14164598 0.57080804 0.54386484 1 0.064587 0 0.101759 0.101271 0 1.001383 0 +H H60 1 0.25679534 0.42938012 0.45628563 1 0.097477 0 0.107019 0.112097 0 0.99355 0 +H H61 1 0.14164672 0.42919254 0.45613481 1 0.064609 0 0.101773 0.101345 0 1.001402 0 +H H62 1 0.05714881 0.59952880 0.50006325 1 0.065231 0 0.102474 0.102166 0 0.999368 0 +H H63 1 0.05714886 0.40047135 0.49993688 1 0.065232 0 0.102476 0.102152 0 0.999361 0 +H H64 1 0.61547959 0.67314833 0.28308775 1 0.042129 0 0.093634 0.125023 0 0.995678 0 +H H65 1 0.62160865 0.62142380 0.32249257 1 0.064149 0 0.093336 0.12841 0 1.022408 0 +H H66 1 0.67313963 0.61562037 0.28297381 1 0.042616 0 0.093738 0.12514 0 0.995632 0 +H H67 1 0.67314721 0.61547986 0.21691259 1 0.042109 0 0.093634 0.125019 0 0.995673 0 +H H68 1 0.62142329 0.62160902 0.17750752 1 0.064151 0 0.09333 0.128403 0 1.022422 0 +H H69 1 0.61561979 0.67313997 0.21702624 1 0.042595 0 0.093729 0.125111 0 0.995654 0 +H H70 1 0.38451932 0.32685323 0.28308735 1 0.042172 0 0.093635 0.125015 0 0.995657 0 +H H71 1 0.37839004 0.37857595 0.32249249 1 0.064158 0 0.093335 0.128405 0 1.022408 0 +H H72 1 0.32685974 0.38437933 0.28297414 1 0.042603 0 0.093718 0.12509 0 0.995684 0 +H H73 1 0.32685253 0.38451977 0.21691292 1 0.04215 0 0.093629 0.125024 0 0.995668 0 +H H74 1 0.37857574 0.37839057 0.17750773 1 0.064171 0 0.093349 0.128438 0 1.02238 0 +H H75 1 0.38437857 0.32686012 0.21702641 1 0.042605 0 0.093729 0.125127 0 0.995647 0 +H H76 1 0.38451896 0.67314584 0.71691294 1 0.04215 0 0.093653 0.125042 0 0.995636 0 +H H77 1 0.37838992 0.62142266 0.67750809 1 0.064173 0 0.093338 0.128398 0 1.022432 0 +H H78 1 0.32685894 0.61561976 0.71702656 1 0.042563 0 0.093702 0.125075 0 0.995699 0 +H H79 1 0.32685229 0.61547886 0.78308749 1 0.04208 0 0.093619 0.125006 0 0.995705 0 +H H80 1 0.37857481 0.62160804 0.82249285 1 0.064129 0 0.093352 0.128462 0 1.022327 0 +H H81 1 0.38437876 0.67313803 0.78297416 1 0.042664 0 0.093713 0.125097 0 0.995734 0 +H H82 1 0.61547892 0.32685156 0.71691290 1 0.04205 0 0.093604 0.124968 0 0.995728 0 +H H83 1 0.62160818 0.37857516 0.67750749 1 0.064135 0 0.093345 0.128404 0 1.022383 0 +H H84 1 0.67313940 0.38437811 0.71702613 1 0.042619 0 0.093715 0.125116 0 0.995712 0 +H H85 1 0.67314707 0.38451862 0.78308764 1 0.04218 0 0.093654 0.12506 0 0.995657 0 +H H86 1 0.62142294 0.37838948 0.82249254 1 0.064156 0 0.093358 0.128427 0 1.022443 0 +H H87 1 0.61562014 0.32685853 0.78297383 1 0.042551 0 0.093712 0.125113 0 0.995713 0 +C C88 1 0.49999535 0.66729351 0.00000105 1 1.58724 0 0.225521 0.605265 0 4.171505 0 +C C89 1 0.33269576 0.50000028 0.99999891 1 1.587071 0 0.225866 0.605447 0 4.172067 0 +C C90 1 0.50000203 0.50000207 0.10490414 1 1.563673 0 0.2281 0.608082 0 4.15755 0 +C C91 1 0.49999634 0.33270458 0.99999841 1 1.587258 0 0.225507 0.605238 0 4.171616 0 +C C92 1 0.66730518 0.49999920 0.00000054 1 1.587036 0 0.22588 0.605375 0 4.172059 0 +C C93 1 0.50000168 0.50000065 0.89509589 1 1.563678 0 0.227917 0.607879 0 4.157183 0 +C C94 1 0.33270501 0.49999678 0.50000179 1 1.587362 0 0.225585 0.6053 0 4.171609 0 +C C95 1 0.50000135 0.66730441 0.49999933 1 1.587071 0 0.225854 0.605331 0 4.17226 0 +C C96 1 0.50000030 0.49999991 0.39509587 1 1.56365 0 0.227907 0.607856 0 4.15715 0 +C C97 1 0.66729454 0.49999624 0.49999969 1 1.587233 0 0.225521 0.605223 0 4.171517 0 +C C98 1 0.50000051 0.33269553 0.50000070 1 1.587056 0 0.225909 0.605508 0 4.17206 0 +C C99 1 0.50000018 0.49999957 0.60490358 1 1.563648 0 0.228046 0.60815 0 4.157398 0 +C C100 1 0.26378846 0.50000030 0.99999957 1 0.043022 0 -0.022487 -0.049445 0 3.985945 0 +C C101 1 0.23107431 0.46096885 0.02514068 1 -0.073988 0 -0.082423 -0.082186 0 3.984687 0 +C C102 1 0.16682672 0.46124196 0.02524360 1 -0.085057 0 -0.09165 -0.139045 0 3.989941 0 +C C103 1 0.23107441 0.53903261 0.97485907 1 -0.074009 0 -0.08251 -0.082307 0 3.98468 0 +C C104 1 0.16682545 0.53875953 0.97475715 1 -0.085412 0 -0.091624 -0.139108 0 3.989899 0 +C C105 1 0.13362471 0.50000024 0.00000054 1 0.078144 0 -0.001771 0.080486 0 4.00264 0 +C C106 1 0.06545121 0.50000026 0.00000062 1 -0.080259 0 -0.008739 0.062908 0 4.014785 0 +C C107 1 0.03213970 0.50036354 0.96505732 1 -0.122251 0 -0.091594 -0.128162 0 4.002696 0 +C C108 1 0.03213906 0.49963708 0.03494344 1 -0.121097 0 -0.091626 -0.128137 0 4.002679 0 +C C109 1 0.73621063 0.49999872 0.00000075 1 0.042992 0 -0.022516 -0.049351 0 3.986041 0 +C C110 1 0.76892419 0.53903057 0.02514156 1 -0.073906 0 -0.082398 -0.08221 0 3.984652 0 +C C111 1 0.83317316 0.53875793 0.02524347 1 -0.085025 0 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0.72999481 1 -0.122531 0 -0.010626 0.057895 0 3.920054 0 +C C146 1 0.50000180 0.49999924 0.85184641 1 -0.057038 0 -0.026781 -0.040077 0 4.039529 0 +C C147 1 0.49999972 0.49999781 0.77054047 1 -0.075791 0 0.000562 -0.003072 0 3.950398 0 +C C148 1 0.50000006 0.50000005 0.64815306 1 -0.056932 0 -0.026706 -0.039894 0 4.039527 0 +C C149 1 0.49999937 0.49999825 0.72945929 1 0.087154 0 0.000692 -0.002838 0 3.950339 0 +C C150 1 0.49999867 0.26379859 0.99999984 1 0.006657 0 -0.023625 -0.050916 0 3.986522 0 +C C151 1 0.45992203 0.23107929 0.02448676 1 -0.04837 0 -0.081141 -0.08093 0 3.984013 0 +C C152 1 0.45976032 0.16682840 0.02430915 1 -0.073947 0 -0.091724 -0.139468 0 3.99121 0 +C C153 1 0.54007718 0.23107979 0.97551344 1 -0.048393 0 -0.081035 -0.080746 0 3.983922 0 +C C154 1 0.54024031 0.16682936 0.97569219 1 -0.073911 0 -0.091826 -0.139641 0 3.991284 0 +C C155 1 0.50000056 0.13361239 0.00000064 1 0.056399 0 -0.002461 0.079749 0 4.003412 0 +C C156 1 0.50000011 0.06543142 0.00000034 1 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0 3.98467 0 +C C179 1 0.46124006 0.16682587 0.47475615 1 -0.085073 0 -0.091696 -0.139226 0 3.989934 0 +C C180 1 0.53903088 0.23107354 0.52514061 1 -0.073963 0 -0.08247 -0.082314 0 3.984645 0 +C C181 1 0.53875780 0.16682542 0.52524286 1 -0.085273 0 -0.091668 -0.139097 0 3.989859 0 +C C182 1 0.49999917 0.13362468 0.49999950 1 0.078353 0 -0.001753 0.08061 0 4.002484 0 +C C183 1 0.49999872 0.06545156 0.49999920 1 -0.080272 0 -0.008768 0.062896 0 4.01473 0 +C C184 1 0.49963609 0.03213991 0.46505611 1 -0.121096 0 -0.091563 -0.128134 0 4.002668 0 +C C185 1 0.50036184 0.03213949 0.53494227 1 -0.122289 0 -0.091695 -0.128368 0 4.002803 0 +C C186 1 0.73620091 0.49999992 0.50000077 1 0.006642 0 -0.023642 -0.051 0 3.986627 0 +C C187 1 0.76891878 0.54007746 0.47551411 1 -0.048428 0 -0.081037 -0.080758 0 3.984038 0 +C C188 1 0.83316914 0.54024056 0.47569222 1 -0.073889 0 -0.091715 -0.139441 0 3.991128 0 +C C189 1 0.76891959 0.45992282 0.52448794 1 -0.048425 0 -0.081044 -0.080705 0 3.983995 0 +C C190 1 0.83316994 0.45975969 0.52430911 1 -0.073926 0 -0.091722 -0.139401 0 3.991234 0 +C C191 1 0.86638548 0.50000035 0.50000063 1 0.056384 0 -0.002477 0.079632 0 4.003278 0 +C C192 1 0.93456637 0.49999987 0.50000026 1 -0.098443 0 -0.008631 0.063671 0 4.012959 0 +C C193 1 0.96785580 0.44424496 0.50022533 1 0.060968 0 -0.091842 -0.128914 0 4.000034 0 +C C194 1 0.96785531 0.55575476 0.49977483 1 0.061068 0 -0.091832 -0.128857 0 3.999999 0 +C C195 1 0.26379771 0.49999956 0.50000071 1 0.006671 0 -0.02361 -0.050887 0 3.986411 0 +C C196 1 0.23107844 0.54007761 0.52448681 1 -0.04835 0 -0.08107 -0.080811 0 3.98387 0 +C C197 1 0.16682809 0.54024028 0.52430841 1 -0.073947 0 -0.091754 -0.139397 0 3.991097 0 +C C198 1 0.23107860 0.45992200 0.47551352 1 -0.048347 0 -0.081112 -0.080861 0 3.983977 0 +C C199 1 0.16682824 0.45976028 0.47569119 1 -0.074008 0 -0.091765 -0.139579 0 3.991226 0 +C C200 1 0.13361176 0.50000052 0.49999969 1 0.056447 0 -0.00248 0.079668 0 4.003379 0 +C C201 1 0.06543087 0.50000007 0.50000006 1 -0.09993 0 -0.008644 0.063767 0 4.013225 0 +C C202 1 0.03214283 0.55575544 0.50022580 1 -0.116455 0 -0.091877 -0.128968 0 4.000042 0 +C C203 1 0.03214332 0.44424472 0.49977467 1 -0.116481 0 -0.091834 -0.128846 0 4.00002 0 +C C204 1 0.62473893 0.62472541 0.29097547 1 -0.101715 0 -0.235577 -0.394555 0 3.985994 0 +C C205 1 0.62472484 0.62473969 0.20902461 1 -0.101721 0 -0.235561 -0.394484 0 3.985985 0 +C C206 1 0.37526086 0.37527568 0.29097540 1 -0.10171 0 -0.235564 -0.39448 0 3.985937 0 +C C207 1 0.37527541 0.37526131 0.20902483 1 -0.101742 0 -0.235606 -0.394588 0 3.985853 0 +C C208 1 0.37525964 0.62472385 0.70902461 1 -0.101757 0 -0.235581 -0.394483 0 3.985823 0 +C C209 1 0.37527466 0.62473730 0.79097577 1 -0.101578 0 -0.235597 -0.394559 0 3.985857 0 +C C210 1 0.62473875 0.37527355 0.70902457 1 -0.101646 0 -0.23555 -0.394479 0 3.986029 0 +C C211 1 0.62472420 0.37525927 0.79097544 1 -0.101732 0 -0.235598 -0.394603 0 3.98609 0 +O O212 1 0.49999908 0.50000071 0.99999989 1 -1.218836 0 -0.572145 -1.026686 0 2.538911 0 +O O213 1 0.53742919 0.64056113 0.02322676 1 -1.187997 0 -0.317748 -0.551022 0 2.339499 0 +O O214 1 0.35943187 0.53729327 0.97668767 1 -1.187751 0 -0.317899 -0.551202 0 2.339775 0 +O O215 1 0.46279277 0.46279686 0.08808682 1 -1.179378 0 -0.317945 -0.549047 0 2.340935 0 +O O216 1 0.46255967 0.64055936 0.97677594 1 -1.188384 0 -0.317738 -0.551022 0 2.339431 0 +O O217 1 0.53721139 0.53720772 0.08808821 1 -1.179622 0 -0.317947 -0.548955 0 2.340959 0 +O O218 1 0.35943085 0.46270443 0.02331006 1 -1.187607 0 -0.317863 -0.551177 0 2.339555 0 +O O219 1 0.46256054 0.35943876 0.02322446 1 -1.188279 0 -0.317729 -0.551031 0 2.339421 0 +O O220 1 0.64057011 0.46270165 0.97669053 1 -1.187643 0 -0.317878 -0.55119 0 2.339542 0 +O O221 1 0.53742984 0.35943741 0.97677319 1 -1.188047 0 -0.317702 -0.55098 0 2.339553 0 +O O222 1 0.64056859 0.53729453 0.02331064 1 -1.187641 0 -0.317853 -0.551121 0 2.339625 0 +O O223 1 0.46279461 0.53720587 0.91191271 1 -1.17943 0 -0.317893 -0.548948 0 2.340985 0 +O O224 1 0.53721189 0.46279313 0.91191203 1 -1.179581 0 -0.31797 -0.548977 0 2.340902 0 +O O225 1 0.49999908 0.49999997 0.49999987 1 -1.218848 0 -0.572114 -1.026608 0 2.538876 0 +O O226 1 0.35943883 0.46256513 0.47677484 1 -1.188436 0 -0.317732 -0.551039 0 2.339525 0 +O O227 1 0.46270372 0.64056927 0.52331001 1 -1.187616 0 -0.317862 -0.55113 0 2.33957 0 +O O228 1 0.53720725 0.53720974 0.41191203 1 -1.17952 0 -0.317977 -0.548981 0 2.340852 0 +O O229 1 0.35943776 0.53742934 0.52322840 1 -1.188047 0 -0.317747 -0.550998 0 2.339578 0 +O O230 1 0.46279510 0.46279241 0.41191296 1 -1.179453 0 -0.317904 -0.548956 0 2.340989 0 +O O231 1 0.53729762 0.64057062 0.47669008 1 -1.187689 0 -0.317841 -0.5511 0 2.339773 0 +O O232 1 0.64056132 0.53742832 0.47677223 1 -1.188034 0 -0.317768 -0.551061 0 2.339489 0 +O O233 1 0.53729617 0.35942838 0.52331045 1 -1.187675 0 -0.317867 -0.551167 0 2.339801 0 +O O234 1 0.64056120 0.46256601 0.52322691 1 -1.18835 0 -0.317699 -0.550933 0 2.339434 0 +O O235 1 0.46270437 0.35943207 0.47668952 1 -1.187654 0 -0.317876 -0.55122 0 2.339466 0 +O O236 1 0.46279459 0.53721078 0.58808686 1 -1.17949 0 -0.317987 -0.549067 0 2.340831 0 +O O237 1 0.53720355 0.46279065 0.58808647 1 -1.179454 0 -0.317953 -0.549102 0 2.340977 0 diff --git a/qmof_database/relaxed_structures/qmof-315acfe.cif b/qmof_database/relaxed_structures/qmof-315acfe.cif new file mode 100644 index 0000000000000000000000000000000000000000..8569604d9a429b3523d5e3de233e5f04d24159c7 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-315acfe.cif @@ -0,0 +1,119 @@ +# generated using pymatgen +data_CoH10C4(NCl)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.24309070 +_cell_length_b 10.32388289 +_cell_length_c 11.88775757 +_cell_angle_alpha 89.99846244 +_cell_angle_beta 102.75008179 +_cell_angle_gamma 90.00006975 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH10C4(NCl)2 +_chemical_formula_sum 'Co4 H40 C16 N8 Cl8' +_cell_volume 747.30791540 +_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 +Co Co0 1 0.14391543 0.36318530 0.76735463 1 0.770263 2.742407 2.165091 2.433 0.731236 2.781933 2.625599 2.514 0.827689 2.840727 2.543436 2.624 0.524062 0.656621 2.729422 2.687977 2.42 +Co Co1 1 0.64392945 0.13680662 0.26734110 1 0.770269 2.74239 2.164847 2.433 0.731312 2.781927 2.625446 2.514 0.827748 2.84073 2.543363 2.624 0.524023 0.656715 2.729429 2.68779 2.42 +Co Co2 1 0.85608930 0.63681697 0.23266806 1 0.770309 2.742442 2.16549 2.433 0.731353 2.781866 2.626115 2.514 0.827832 2.840686 2.543924 2.624 0.524072 0.656769 2.729357 2.688489 2.42 +Co Co3 1 0.35606947 0.86318210 0.73264724 1 0.770325 2.742462 2.165491 2.433 0.731333 2.781886 2.62608 2.514 0.82779 2.840686 2.543903 2.624 0.524085 0.656737 2.729366 2.688483 2.42 +H H4 1 0.77079684 0.40285792 0.56053245 1 0.069238 0.000172 0.92475 0.001 0.085539 0.000385 0.989494 0.001 0.085319 0.000239 0.990345 0.0 0.104269 0.08568 0.000534 0.9889 0.001 +H H5 1 0.27079457 0.09714463 0.06051278 1 0.069091 0.000173 0.924672 0.001 0.085354 0.000386 0.989451 0.001 0.085139 0.00024 0.990306 0.0 0.104218 0.085495 0.000536 0.988851 0.001 +H H6 1 0.22921976 0.59713467 0.43947487 1 0.069216 0.000171 0.924679 0.001 0.08544 0.000385 0.989468 0.001 0.085249 0.000239 0.990292 0.0 0.104192 0.085583 0.000535 0.988863 0.001 +H H7 1 0.72919148 0.90285474 0.93946222 1 0.069271 0.00017 0.924828 0.001 0.085551 0.000384 0.989557 0.001 0.085359 0.000238 0.990373 0.0 0.104232 0.085692 0.000533 0.988963 0.001 +H H8 1 0.77701887 0.54991659 0.64001583 1 0.082894 0.000547 0.94478 0.001 0.096854 0.000719 1.011337 0.001 0.098266 0.000438 1.010318 0.001 0.098859 0.095537 0.001006 1.012611 0.001 +H H9 1 0.27701420 0.95007628 0.14000132 1 0.082898 0.000547 0.944722 0.001 0.096826 0.000719 1.011294 0.001 0.09825 0.000438 1.010264 0.001 0.098894 0.095502 0.001007 1.01259 0.001 +H H10 1 0.22296481 0.45005760 0.35999085 1 0.083 0.000545 0.944558 0.001 0.096916 0.000718 1.011151 0.001 0.098335 0.000437 1.010126 0.001 0.098926 0.095598 0.001006 1.012433 0.001 +H H11 1 0.72297825 0.04990662 0.85998202 1 0.082938 0.000545 0.944875 0.001 0.096909 0.000717 1.011383 0.001 0.098318 0.000437 1.010363 0.001 0.098826 0.095591 0.001005 1.012658 0.001 +H H12 1 0.36951624 0.41484176 0.57313558 1 0.075626 0.000393 0.930994 0.001 0.093195 0.000492 0.992172 0.001 0.092998 0.000299 0.993337 0.001 0.106188 0.093318 0.000703 0.991335 0.001 +H H13 1 0.86953002 0.08514246 0.07311547 1 0.075583 0.000395 0.930864 0.001 0.093084 0.000493 0.9922 0.001 0.092892 0.0003 0.993361 0.001 0.106194 0.093205 0.000703 0.991364 0.001 +H H14 1 0.63047724 0.58514211 0.42687481 1 0.075595 0.000395 0.930972 0.001 0.093134 0.000492 0.992255 0.001 0.092941 0.000299 0.993417 0.001 0.10617 0.093255 0.000702 0.991417 0.001 +H H15 1 0.13048569 0.91485401 0.92685892 1 0.075565 0.000392 0.931046 0.001 0.093161 0.000491 0.992313 0.001 0.092968 0.000298 0.993474 0.001 0.106143 0.093283 0.000701 0.991476 0.001 +H H16 1 0.99502630 0.26627632 0.96921895 1 0.069258 0.000793 0.943646 0.001 0.084906 0.000885 1.010623 0.001 0.084466 0.0006 1.011958 0.001 0.100303 0.085263 0.001164 1.009537 0.001 +H H17 1 0.49501685 0.23372382 0.46919791 1 0.069371 0.000794 0.943854 0.001 0.085058 0.000884 1.010716 0.001 0.084622 0.000599 1.012048 0.001 0.100404 0.085411 0.001163 1.009639 0.001 +H H18 1 0.00498500 0.73373080 0.03080454 1 0.069615 0.00079 0.943705 0.001 0.085242 0.000883 1.010595 0.001 0.084801 0.000598 1.011931 0.001 0.100506 0.085596 0.001162 1.009513 0.001 +H H19 1 0.50497070 0.76625231 0.53078315 1 0.069284 0.000791 0.943497 0.001 0.084861 0.000885 1.010479 0.001 0.08442 0.000599 1.011815 0.001 0.100266 0.085217 0.001164 1.009398 0.001 +H H20 1 0.22931776 0.36423607 0.02520239 1 0.072863 0.000149 0.948737 0.001 0.085356 0.000405 1.01956 0.001 0.086057 0.000228 1.019499 0.001 0.094811 0.084802 0.000594 1.01966 0.001 +H H21 1 0.72931416 0.13577341 0.52517436 1 0.073113 0.00015 0.949001 0.001 0.085608 0.000404 1.019751 0.001 0.086308 0.000228 1.01969 0.001 0.09491 0.085049 0.000593 1.019858 0.001 +H H22 1 0.77072955 0.63579236 0.97483054 1 0.073194 0.000146 0.949253 0.001 0.085657 0.000403 1.019997 0.001 0.086355 0.000227 1.019942 0.001 0.09489 0.085099 0.000592 1.020099 0.001 +H H23 1 0.27065039 0.86421531 0.47480474 1 0.073095 0.000146 0.948992 0.001 0.085574 0.000404 1.019709 0.001 0.086274 0.000228 1.019653 0.001 0.094838 0.085014 0.000593 1.019815 0.001 +H H24 1 0.24026727 0.58783697 0.94257771 1 0.073573 0.000185 0.937429 0.001 0.085185 0.000438 1.008123 0.001 0.085674 0.000249 1.008182 0.001 0.096863 0.084744 0.000638 1.008244 0.001 +H H25 1 0.74024557 0.91215322 0.44256051 1 0.073653 0.000184 0.937466 0.001 0.085204 0.000438 1.008189 0.001 0.085691 0.00025 1.008248 0.001 0.096875 0.084756 0.000639 1.008314 0.001 +H H26 1 0.75976871 0.41218565 0.05744627 1 0.073706 0.000183 0.937647 0.001 0.085269 0.000437 1.008316 0.001 0.085756 0.000249 1.008376 0.001 0.096934 0.084826 0.000638 1.008436 0.001 +H H27 1 0.25972066 0.08782581 0.55741711 1 0.073586 0.000181 0.93735 0.001 0.08521 0.000438 1.008004 0.001 0.0857 0.00025 1.008062 0.001 0.096898 0.084766 0.000639 1.008131 0.001 +H H28 1 0.01103673 0.64133560 0.83554177 1 0.077602 0.000175 0.955605 0.001 0.089235 0.000332 1.02591 0.001 0.089447 0.000102 1.026666 0.001 0.095151 0.088946 0.000579 1.025517 0.001 +H H29 1 0.51099521 0.85866400 0.33550890 1 0.077391 0.000177 0.955618 0.001 0.089064 0.000332 1.025864 0.001 0.089272 0.000102 1.026629 0.001 0.095041 0.08878 0.000578 1.02547 0.001 +H H30 1 0.98896479 0.35868605 0.16447717 1 0.07759 0.000174 0.955809 0.001 0.089231 0.000331 1.026063 0.001 0.089446 0.000101 1.026814 0.001 0.095081 0.088945 0.000577 1.025677 0.001 +H H31 1 0.48898917 0.14131406 0.66446674 1 0.077698 0.000172 0.955551 0.001 0.089261 0.000332 1.025873 0.001 0.089475 0.000102 1.026623 0.001 0.095142 0.088975 0.000578 1.025485 0.001 +H H32 1 0.83287265 0.43981814 0.85375644 1 0.257512 0.000287 0.921232 0.0 0.253336 0.001729 0.97485 0.002 0.259796 0.001182 0.971847 0.001 0.275189 0.248321 0.002284 0.977635 0.002 +H H33 1 0.33286203 0.06019855 0.35372999 1 0.25741 0.000289 0.921323 0.0 0.253294 0.00173 0.974933 0.002 0.259752 0.001182 0.97194 0.001 0.275095 0.248282 0.002285 0.977724 0.002 +H H34 1 0.16716973 0.56019866 0.14627589 1 0.257474 0.000286 0.921096 0.0 0.253347 0.001731 0.974767 0.002 0.259811 0.001183 0.971758 0.001 0.275006 0.248332 0.002286 0.977562 0.002 +H H35 1 0.66714212 0.93978242 0.64624553 1 0.257591 0.000291 0.921254 0.0 0.253472 0.00173 0.974767 0.002 0.259929 0.001182 0.971778 0.001 0.275148 0.24846 0.002285 0.977557 0.002 +H H36 1 0.16000234 0.56528214 0.65117859 1 0.252657 -0.001109 0.922542 -0.001 0.243591 0.000511 0.985249 0.001 0.249261 0.000178 0.98347 0.001 0.277939 0.239072 0.00103 0.987167 0.001 +H H37 1 0.65999224 0.93473160 0.15116526 1 0.252715 -0.001111 0.922619 -0.001 0.243648 0.00051 0.985352 0.001 0.249323 0.000177 0.983548 0.001 0.278012 0.239128 0.001028 0.987281 0.001 +H H38 1 0.83998794 0.43471142 0.34882804 1 0.252651 -0.001107 0.922508 -0.001 0.243606 0.000513 0.985268 0.001 0.249286 0.00018 0.983462 0.001 0.277872 0.239088 0.001031 0.987201 0.001 +H H39 1 0.33998062 0.06530457 0.84881065 1 0.252554 -0.001109 0.922486 -0.001 0.243644 0.000513 0.985067 0.001 0.249275 0.00018 0.983329 0.001 0.277695 0.239153 0.001031 0.98696 0.001 +H H40 1 0.12743117 0.32353396 0.51613512 1 0.074973 0.000284 0.949971 0.001 0.088884 0.000504 1.01755 0.001 0.089435 0.000317 1.017899 0.001 0.098472 0.088333 0.000689 1.017536 0.001 +H H41 1 0.62744236 0.17645781 0.01611436 1 0.074688 0.000287 0.949544 0.001 0.088703 0.000504 1.017103 0.001 0.089258 0.000318 1.017446 0.001 0.098387 0.088151 0.00069 1.017083 0.001 +H H42 1 0.87256875 0.67645669 0.48388194 1 0.074829 0.000286 0.949815 0.001 0.088837 0.000503 1.017337 0.001 0.089388 0.000317 1.017689 0.001 0.098414 0.088282 0.00069 1.017319 0.001 +H H43 1 0.37258480 0.82355319 0.98386311 1 0.074947 0.000282 0.949967 0.001 0.088937 0.000502 1.017533 0.001 0.089482 0.000316 1.017885 0.001 0.098475 0.088385 0.000688 1.017516 0.001 +C C44 1 0.84821819 0.49893077 0.57573083 1 0.000401 0.002818 3.608387 0.003 -0.054763 0.004694 3.870321 0.004 -0.050489 0.003259 3.882081 0.003 -0.075622 -0.057799 0.006186 3.862552 0.006 +C C45 1 0.34828246 0.00106497 0.07572213 1 0.000517 0.002819 3.609026 0.003 -0.054469 0.00469 3.870962 0.004 -0.050215 0.003256 3.882738 0.003 -0.075515 -0.057501 0.006181 3.863182 0.006 +C C46 1 0.15179140 0.50104439 0.42429582 1 0.000277 0.00283 3.607934 0.003 -0.054777 0.004695 3.869905 0.004 -0.050532 0.003261 3.881672 0.003 -0.075668 -0.05781 0.006188 3.862142 0.006 +C C47 1 0.65181643 0.99894603 0.92428764 1 8.7e-05 0.002831 3.608051 0.003 -0.055034 0.004698 3.87011 0.004 -0.050757 0.003261 3.881824 0.003 -0.075707 -0.058078 0.006191 3.862365 0.006 +C C48 1 0.19274163 0.42193916 0.53554682 1 -0.00576 0.001974 3.622971 0.002 -0.06106 0.004059 3.882024 0.004 -0.057268 0.002753 3.895089 0.002 -0.078183 -0.063671 0.005465 3.873111 0.005 +C C49 1 0.69275676 0.07802814 0.03553699 1 -0.00518 0.001966 3.622472 0.002 -0.060568 0.004057 3.881873 0.004 -0.056781 0.002753 3.894913 0.002 -0.078069 -0.063175 0.005462 3.872945 0.005 +C C50 1 0.80724646 0.57803600 0.46448395 1 -0.005377 0.00197 3.621871 0.002 -0.060746 0.004062 3.881248 0.004 -0.056961 0.002757 3.894296 0.002 -0.078036 -0.063355 0.005468 3.872333 0.005 +C C51 1 0.30724470 0.92195185 0.96448447 1 -0.005547 0.00198 3.621921 0.002 -0.061067 0.004064 3.881388 0.004 -0.057258 0.002758 3.894418 0.002 -0.078231 -0.063689 0.00547 3.872491 0.005 +C C52 1 0.05009961 0.36549396 0.99293921 1 -0.008122 0.00273 3.628568 0.002 -0.064948 0.004788 3.890541 0.004 -0.061259 0.003271 3.904162 0.003 -0.081957 -0.067301 0.006276 3.880879 0.006 +C C53 1 0.55014458 0.13452979 0.49293955 1 -0.008557 0.00272 3.629204 0.002 -0.065186 0.004788 3.890844 0.004 -0.061494 0.003271 3.904459 0.003 -0.082154 -0.067539 0.006276 3.881203 0.006 +C C54 1 0.94985646 0.63455094 0.00705064 1 -0.00891 0.002744 3.629164 0.002 -0.065458 0.004791 3.890856 0.004 -0.061763 0.003274 3.904457 0.003 -0.082293 -0.067814 0.00628 3.881205 0.006 +C C55 1 0.44984280 0.86547442 0.50704907 1 -0.008601 0.002749 3.628468 0.002 -0.065105 0.004791 3.890026 0.004 -0.061414 0.003272 3.903649 0.003 -0.082006 -0.067467 0.006279 3.880384 0.006 +C C56 1 0.06056249 0.58265868 0.91406337 1 -0.004818 0.002899 3.615314 0.003 -0.057501 0.004751 3.874617 0.004 -0.053661 0.003205 3.888083 0.003 -0.081593 -0.060021 0.006302 3.865289 0.006 +C C57 1 0.56055242 0.91733828 0.41404337 1 -0.004558 0.002889 3.614556 0.003 -0.057094 0.004752 3.873766 0.004 -0.053244 0.003205 3.887217 0.003 -0.081513 -0.059623 0.006303 3.864462 0.006 +C C58 1 0.93942582 0.41734166 0.08595733 1 -0.005017 0.002903 3.614987 0.003 -0.057526 0.004754 3.87424 0.004 -0.05368 0.003208 3.887683 0.003 -0.081657 -0.060057 0.006306 3.864936 0.006 +C C59 1 0.43944830 0.08266399 0.58593846 1 -0.004857 0.00292 3.614902 0.003 -0.057389 0.004752 3.87409 0.004 -0.053545 0.003204 3.887556 0.003 -0.081639 -0.059916 0.006302 3.864783 0.006 +N N60 1 0.08572333 0.47776358 0.62414455 1 -0.391282 0.047018 3.284986 0.073 -0.338927 0.034994 3.561379 0.046 -0.369144 0.026722 3.573576 0.035 -0.493373 -0.316395 0.041576 3.553197 0.055 +N N61 1 0.58572370 0.02223274 0.12411378 1 -0.391214 0.046989 3.285617 0.073 -0.339017 0.034976 3.562267 0.046 -0.369327 0.026707 3.574703 0.035 -0.493464 -0.31649 0.041556 3.554094 0.055 +N N62 1 0.91426892 0.52224160 0.37584718 1 -0.391371 0.047003 3.284026 0.073 -0.339225 0.034991 3.560772 0.046 -0.369518 0.026719 3.573106 0.035 -0.493348 -0.316707 0.04157 3.552635 0.055 +N N63 1 0.41426501 0.97774144 0.87581611 1 -0.39126 0.047011 3.282815 0.073 -0.339031 0.034993 3.559389 0.046 -0.36926 0.026724 3.571685 0.035 -0.492959 -0.316532 0.041572 3.551223 0.055 +N N64 1 0.00058517 0.44549117 0.88649594 1 -0.390644 0.052327 3.275913 0.081 -0.337932 0.038774 3.549243 0.052 -0.369598 0.029626 3.562157 0.04 -0.497749 -0.314778 0.046216 3.540575 0.062 +N N65 1 0.50058877 0.05453100 0.38647890 1 -0.390608 0.052352 3.27535 0.081 -0.33827 0.038788 3.54909 0.052 -0.369944 0.029635 3.561974 0.04 -0.497585 -0.31508 0.04623 3.540369 0.062 +N N66 1 0.99939475 0.55455566 0.11353131 1 -0.390666 0.052357 3.274669 0.081 -0.33822 0.038796 3.548203 0.052 -0.369922 0.029639 3.561142 0.04 -0.497407 -0.315062 0.046241 3.539577 0.062 +N N67 1 0.49940996 0.94547031 0.61351782 1 -0.390886 0.052336 3.275292 0.081 -0.338422 0.038791 3.548777 0.052 -0.370088 0.029636 3.561637 0.04 -0.497635 -0.315249 0.046236 3.540087 0.062 +Cl Cl68 1 0.50222408 0.32700014 0.82908484 1 -0.535112 0.071109 1.015633 0.101 -0.506628 0.0582 1.305386 0.071 -0.538064 0.042068 1.278162 0.051 -0.279373 -0.48163 0.072777 1.325618 0.088 +Cl Cl69 1 0.00223192 0.17300206 0.32908042 1 -0.535097 0.071104 1.015732 0.101 -0.506595 0.058195 1.305495 0.071 -0.538022 0.042063 1.27829 0.051 -0.279346 -0.481606 0.072768 1.325723 0.088 +Cl Cl70 1 0.49777418 0.67299632 0.17093286 1 -0.535129 0.071099 1.015726 0.101 -0.506677 0.0582 1.305508 0.071 -0.538121 0.042064 1.278301 0.051 -0.279386 -0.481676 0.072778 1.325735 0.088 +Cl Cl71 1 0.99778652 0.82700603 0.67091870 1 -0.535071 0.071111 1.015848 0.101 -0.506613 0.058211 1.305614 0.071 -0.538058 0.042075 1.278399 0.051 -0.279369 -0.481625 0.072792 1.32585 0.088 +Cl Cl72 1 0.99519125 0.16647747 0.73725742 1 -0.541053 0.074822 0.994344 0.107 -0.515542 0.061427 1.286209 0.077 -0.548879 0.044555 1.259941 0.055 -0.284271 -0.489029 0.076578 1.305632 0.094 +Cl Cl73 1 0.49520009 0.33353494 0.23726181 1 -0.541062 0.074818 0.994141 0.107 -0.515517 0.061419 1.286009 0.077 -0.548836 0.044545 1.259741 0.055 -0.284278 -0.489 0.076567 1.305415 0.094 +Cl Cl74 1 0.00480559 0.83353159 0.26275001 1 -0.541104 0.074811 0.994328 0.107 -0.515557 0.06143 1.286204 0.077 -0.548863 0.044552 1.25989 0.055 -0.284283 -0.48904 0.076583 1.305617 0.094 +Cl Cl75 1 0.50481180 0.66646733 0.76273568 1 -0.541091 0.07481 0.99417 0.107 -0.515552 0.061426 1.286026 0.077 -0.548888 0.044551 1.259742 0.055 -0.284301 -0.489041 0.076581 1.305439 0.094 diff --git a/qmof_database/relaxed_structures/qmof-340c4bd.cif b/qmof_database/relaxed_structures/qmof-340c4bd.cif new file mode 100644 index 0000000000000000000000000000000000000000..7bc833eab29b3f237ff0b88b52fb6377d5354395 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-340c4bd.cif @@ -0,0 +1,90 @@ +# generated using pymatgen +data_Cu4H6C6N9Cl3O +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.03729285 +_cell_length_b 11.50628616 +_cell_length_c 11.50629515 +_cell_angle_alpha 120.00027109 +_cell_angle_beta 90.00011127 +_cell_angle_gamma 89.99989726 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cu4H6C6N9Cl3O +_chemical_formula_sum 'Cu8 H12 C12 N18 Cl6 O2' +_cell_volume 692.21717211 +_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 0.24999926 0.57007616 0.42991907 1 0 0.699887 0.767828 0 2.500974 0 +Cu Cu1 1 0.24999868 0.57007544 0.14015733 1 0 0.699892 0.767886 0 2.500759 0 +Cu Cu2 1 0.25000037 0.85983940 0.42992054 1 0 0.69997 0.767852 0 2.501112 0 +Cu Cu3 1 0.74999933 0.42992365 0.85984300 1 0 0.699943 0.767945 0 2.500967 0 +Cu Cu4 1 0.74999929 0.14016068 0.57008116 1 0 0.699936 0.767827 0 2.501042 0 +Cu Cu5 1 0.75000040 0.42992393 0.57008263 1 0 0.69991 0.767903 0 2.500773 0 +Cu Cu6 1 0.24999960 0.99999426 0.99999757 1 0 0.530257 0.291499 0 2.489051 0 +Cu Cu7 1 0.75000006 0.00000483 0.00000102 1 0 0.530268 0.291517 0 2.489077 0 +H H8 1 0.24999796 0.25168160 0.30963469 1 0 0.129064 0.11451 0 1.007574 0 +H H9 1 0.24999841 0.69036277 0.94205084 1 0 0.12909 0.114608 0 1.007561 0 +H H10 1 0.25000418 0.05794721 0.74831136 1 0 0.129088 0.114654 0 1.007497 0 +H H11 1 0.75000125 0.30963732 0.05795087 1 0 0.129078 0.114594 0 1.007532 0 +H H12 1 0.74999879 0.94204886 0.25168485 1 0 0.129069 0.114634 0 1.007494 0 +H H13 1 0.74999998 0.30963278 0.25168689 1 0 0.129093 0.114688 0 1.007474 0 +H H14 1 0.24999833 0.05794713 0.30963233 1 0 0.1291 0.114678 0 1.007487 0 +H H15 1 0.24999924 0.25168116 0.94205089 1 0 0.129083 0.114618 0 1.007468 0 +H H16 1 0.74999839 0.74831949 0.69037099 1 0 0.129085 0.114653 0 1.007494 0 +H H17 1 0.74999968 0.94205396 0.69036640 1 0 0.12908 0.114676 0 1.007478 0 +H H18 1 0.74999877 0.74831993 0.05795479 1 0 0.12906 0.114513 0 1.00756 0 +H H19 1 0.24999968 0.69036430 0.74831157 1 0 0.129099 0.114673 0 1.007526 0 +C C20 1 0.24999776 0.27930687 0.23252323 1 0 0.140695 0.144244 0 3.937571 0 +C C21 1 0.24999480 0.76747461 0.04678764 1 0 0.140439 0.143714 0 3.938115 0 +C C22 1 0.25000244 0.95321052 0.72068571 1 0 0.140385 0.143575 0 3.938019 0 +C C23 1 0.74999989 0.23252749 0.95321420 1 0 0.140539 0.143881 0 3.937965 0 +C C24 1 0.75000054 0.04678756 0.27931151 1 0 0.140464 0.143741 0 3.938085 0 +C C25 1 0.75000184 0.23252281 0.27931206 1 0 0.14045 0.143708 0 3.938049 0 +C C26 1 0.24999814 0.95321132 0.23252377 1 0 0.14043 0.143671 0 3.938038 0 +C C27 1 0.24999904 0.27930641 0.04678728 1 0 0.140655 0.144147 0 3.937499 0 +C C28 1 0.74999860 0.72069422 0.76748071 1 0 0.140581 0.143916 0 3.937684 0 +C C29 1 0.75000152 0.04678977 0.76747670 1 0 0.140468 0.143674 0 3.938022 0 +C C30 1 0.74999897 0.72069368 0.95321703 1 0 0.140683 0.144161 0 3.937518 0 +C C31 1 0.24999948 0.76747527 0.72068516 1 0 0.140423 0.143622 0 3.938109 0 +N N32 1 0.24999757 0.40693921 0.26208969 1 0 -0.283592 -0.157777 0 3.632145 0 +N N33 1 0.24999837 0.73790754 0.14485271 1 0 -0.28346 -0.157528 0 3.631999 0 +N N34 1 0.25000402 0.85514324 0.59305056 1 0 -0.283364 -0.157295 0 3.631732 0 +N N35 1 0.74999633 0.26209556 0.85514963 1 0 -0.28338 -0.157471 0 3.632185 0 +N N36 1 0.75000061 0.14485384 0.40694529 1 0 -0.283422 -0.157418 0 3.631964 0 +N N37 1 0.75000204 0.26208943 0.40694409 1 0 -0.283417 -0.157484 0 3.631929 0 +N N38 1 0.24999839 0.85514543 0.26209022 1 0 -0.283386 -0.157377 0 3.631898 0 +N N39 1 0.24999899 0.40693892 0.14485199 1 0 -0.283629 -0.157843 0 3.632074 0 +N N40 1 0.74999878 0.59305987 0.73791498 1 0 -0.283617 -0.157776 0 3.632302 0 +N N41 1 0.74999962 0.14485767 0.73791125 1 0 -0.283514 -0.157516 0 3.632156 0 +N N42 1 0.74999901 0.59306016 0.85514921 1 0 -0.283507 -0.157648 0 3.632181 0 +N N43 1 0.25000093 0.73790865 0.59305227 1 0 -0.283388 -0.157366 0 3.631842 0 +N N44 1 0.24999930 0.19549085 0.09774677 1 0 -0.396762 -0.308611 0 3.693654 0 +N N45 1 0.24999962 0.90224920 0.09774679 1 0 -0.396672 -0.308341 0 3.693867 0 +N N46 1 0.25000271 0.90225095 0.80450165 1 0 -0.396691 -0.308363 0 3.693958 0 +N N47 1 0.74999839 0.09775189 0.90225281 1 0 -0.396716 -0.308404 0 3.693935 0 +N N48 1 0.75000027 0.09774813 0.19549694 1 0 -0.396728 -0.308489 0 3.694048 0 +N N49 1 0.74999871 0.80450924 0.90225667 1 0 -0.396774 -0.308526 0 3.693685 0 +Cl Cl50 1 0.24999475 0.45360454 0.54638916 1 0 -0.285036 -0.522637 0 1.285646 0 +Cl Cl51 1 0.24999713 0.45359640 0.90720322 1 0 -0.285061 -0.522649 0 1.285441 0 +Cl Cl52 1 0.25000205 0.09277358 0.54638381 1 0 -0.285002 -0.522603 0 1.285751 0 +Cl Cl53 1 0.74999756 0.54639566 0.09278143 1 0 -0.285027 -0.522622 0 1.28565 0 +Cl Cl54 1 0.75000092 0.90722350 0.45361291 1 0 -0.285015 -0.522639 0 1.285745 0 +Cl Cl55 1 0.74999995 0.54639956 0.45360412 1 0 -0.285045 -0.52263 0 1.285442 0 +O O56 1 0.25000220 0.66666969 0.33333793 1 0 -0.50152 -0.707392 0 2.090198 0 +O O57 1 0.74999912 0.33333442 0.66667273 1 0 -0.50154 -0.707402 0 2.090195 0 diff --git a/qmof_database/relaxed_structures/qmof-35921c5.cif b/qmof_database/relaxed_structures/qmof-35921c5.cif new file mode 100644 index 0000000000000000000000000000000000000000..e66b2b937aced310f489cf1ca0bb1472fb574fb9 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-35921c5.cif @@ -0,0 +1,265 @@ +# generated using pymatgen +data_Ag2H22C25N4O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.23844173 +_cell_length_b 10.15511222 +_cell_length_c 25.73980112 +_cell_angle_alpha 100.12677667 +_cell_angle_beta 89.99984528 +_cell_angle_gamma 90.00025826 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Ag2H22C25N4O5 +_chemical_formula_sum 'Ag8 H88 C100 N16 O20' +_cell_volume 2377.22100483 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Ag Ag0 1 0.85458265 0.87034634 0.99560433 1 0.613188 0 0.449892 0.371712 0 2.017889 0 +Ag Ag1 1 0.35456994 0.62964851 0.50439391 1 0.612989 0 0.449867 0.371713 0 2.017711 0 +Ag Ag2 1 0.14542480 0.12964476 0.00439704 1 0.613209 0 0.449871 0.371695 0 2.017852 0 +Ag Ag3 1 0.64541477 0.37034616 0.49560261 1 0.613172 0 0.449891 0.371731 0 2.017941 0 +Ag Ag4 1 0.86836285 0.59540620 0.01604977 1 0.510424 0 0.446421 0.257197 0 2.093818 0 +Ag Ag5 1 0.36834950 0.90459787 0.48394681 1 0.510762 0 0.446368 0.257105 0 2.093836 0 +Ag Ag6 1 0.13164027 0.40458497 0.98395238 1 0.51068 0 0.446361 0.257096 0 2.093826 0 +Ag Ag7 1 0.63163306 0.09540773 0.51604954 1 0.510484 0 0.446409 0.257232 0 2.093853 0 +H H8 1 0.92234046 0.04562086 0.12232875 1 0.121733 0 0.113479 0.094177 0 1.005292 0 +H H9 1 0.42232411 0.45437082 0.37766898 1 0.121903 0 0.113478 0.094268 0 1.005134 0 +H H10 1 0.07767781 0.95435698 0.87766876 1 0.121956 0 0.113505 0.094294 0 1.005202 0 +H H11 1 0.57766494 0.54563115 0.62233145 1 0.121822 0 0.113471 0.094212 0 1.005238 0 +H H12 1 0.78265302 0.12706704 0.20560024 1 0.146694 0 0.114449 0.128501 0 0.995573 0 +H H13 1 0.28262460 0.37292726 0.29439861 1 0.146938 0 0.114359 0.128413 0 0.995791 0 +H H14 1 0.21736525 0.87292680 0.79439817 1 0.146872 0 0.114404 0.128481 0 0.995692 0 +H H15 1 0.71736769 0.62708233 0.70559796 1 0.146917 0 0.114394 0.128472 0 0.995799 0 +H H16 1 0.40357027 0.94446651 0.12876672 1 0.073731 0 0.107123 0.115208 0 1.029986 0 +H H17 1 0.90355005 0.55552831 0.37123949 1 0.073899 0 0.107089 0.115074 0 1.030065 0 +H H18 1 0.59643718 0.05555552 0.87123561 1 0.073915 0 0.107097 0.115208 0 1.029929 0 +H H19 1 0.09643900 0.44446653 0.62875897 1 0.074071 0 0.107166 0.115218 0 1.029995 0 +H H20 1 0.31270904 0.87911702 0.05868459 1 0.08229 0 0.112678 0.125416 0 1.010681 0 +H H21 1 0.81269341 0.62087521 0.44132213 1 0.082293 0 0.112708 0.125481 0 1.010697 0 +H H22 1 0.68729625 0.12088026 0.94131907 1 0.082344 0 0.112693 0.125439 0 1.010697 0 +H H23 1 0.18729131 0.37911366 0.55867639 1 0.082511 0 0.112705 0.12538 0 1.010844 0 +H H24 1 0.37245817 0.71368404 0.89483215 1 0.108634 0 0.113878 0.126175 0 0.986878 0 +H H25 1 0.87244937 0.78631821 0.60517197 1 0.108297 0 0.113882 0.126144 0 0.986935 0 +H H26 1 0.62754495 0.28630920 0.10517089 1 0.108341 0 0.113925 0.126191 0 0.986951 0 +H H27 1 0.12752669 0.21367462 0.39482639 1 0.108282 0 0.113889 0.126186 0 0.986893 0 +H H28 1 0.63618476 0.77206280 0.90644596 1 0.130631 0 0.114175 0.089816 0 1.025184 0 +H H29 1 0.13617556 0.72794514 0.59355583 1 0.129979 0 0.114163 0.089802 0 1.025062 0 +H H30 1 0.36381944 0.22793634 0.09355625 1 0.130226 0 0.114161 0.089768 0 1.025186 0 +H H31 1 0.86379941 0.27205176 0.40644353 1 0.13045 0 0.114147 0.089782 0 1.0251 0 +H H32 1 0.05977829 0.82023495 0.07473129 1 0.131194 0 0.110241 0.085317 0 1.053643 0 +H H33 1 0.55974880 0.67975649 0.42526651 1 0.131347 0 0.110268 0.085239 0 1.053762 0 +H H34 1 0.94026921 0.17974872 0.92526461 1 0.131165 0 0.110254 0.085224 0 1.053755 0 +H H35 1 0.44022509 0.32024024 0.57473090 1 0.13117 0 0.110226 0.085273 0 1.053701 0 +H H36 1 0.17737642 0.87800376 0.16336902 1 0.087022 0 0.10992 0.127045 0 1.019875 0 +H H37 1 0.67735700 0.62198731 0.33662969 1 0.087075 0 0.109879 0.126983 0 1.019894 0 +H H38 1 0.82266242 0.12198501 0.83662833 1 0.087326 0 0.109884 0.126951 0 1.020007 0 +H H39 1 0.32262771 0.37800670 0.66337067 1 0.087001 0 0.10989 0.127035 0 1.019874 0 +H H40 1 0.92140799 0.56434609 0.21223870 1 0.151938 0 0.110368 0.128245 0 1.050131 0 +H H41 1 0.42141748 0.93565378 0.28775771 1 0.152055 0 0.110359 0.128225 0 1.050144 0 +H H42 1 0.07859513 0.43567091 0.78776295 1 0.152553 0 0.110326 0.128161 0 1.050103 0 +H H43 1 0.57860187 0.06435678 0.71223853 1 0.15242 0 0.110336 0.128156 0 1.050056 0 +H H44 1 0.81855704 0.51825333 0.12219547 1 0.115872 0 0.115475 0.093867 0 1.005645 0 +H H45 1 0.31854759 0.98174676 0.37779887 1 0.11561 0 0.115456 0.09383 0 1.005628 0 +H H46 1 0.18146881 0.48175453 0.87780412 1 0.115346 0 0.115511 0.093948 0 1.005524 0 +H H47 1 0.68145444 0.01826570 0.62219631 1 0.115636 0 0.115457 0.093854 0 1.005711 0 +H H48 1 0.23170442 0.81724334 0.24461004 1 0.05285 0 0.096037 0.100342 0 1.018079 0 +H H49 1 0.73170534 0.68275172 0.25539130 1 0.052746 0 0.09604 0.100303 0 1.018104 0 +H H50 1 0.76830086 0.18278169 0.75539246 1 0.053023 0 0.096001 0.1003 0 1.0181 0 +H H51 1 0.26829886 0.31723856 0.74461197 1 0.052982 0 0.096023 0.100366 0 1.017961 0 +H H52 1 0.19933615 0.64703600 0.24857372 1 0.071634 0 0.099378 0.10414 0 0.993346 0 +H H53 1 0.69933649 0.85296005 0.25142608 1 0.071657 0 0.099368 0.104114 0 0.99339 0 +H H54 1 0.80068320 0.35299110 0.75142968 1 0.071587 0 0.099395 0.104165 0 0.993432 0 +H H55 1 0.30067528 0.14702896 0.74857401 1 0.071682 0 0.099382 0.104153 0 0.993405 0 +H H56 1 0.96294427 0.71444927 0.29544354 1 0.05334 0 0.09064 0.086962 0 1.014575 0 +H H57 1 0.46294716 0.78554479 0.20455649 1 0.053367 0 0.090655 0.087016 0 1.014605 0 +H H58 1 0.03706209 0.28556036 0.70455343 1 0.05323 0 0.090629 0.086899 0 1.014817 0 +H H59 1 0.53706462 0.21445325 0.79544449 1 0.053303 0 0.090629 0.08695 0 1.014567 0 +H H60 1 0.12216502 0.77043451 0.32963235 1 0.012579 0 0.085305 0.074661 0 1.022956 0 +H H61 1 0.62217100 0.72955090 0.17036752 1 0.012947 0 0.085259 0.074624 0 1.022931 0 +H H62 1 0.87783485 0.22957549 0.67036891 1 0.01298 0 0.085303 0.074645 0 1.022963 0 +H H63 1 0.37783970 0.27043317 0.82963307 1 0.012618 0 0.0853 0.074683 0 1.022933 0 +H H64 1 0.59398984 0.11569446 0.39893270 1 0.158688 0 0.119581 0.103715 0 1.014504 0 +H H65 1 0.09400121 0.38429000 0.10107040 1 0.158739 0 0.11955 0.103705 0 1.014656 0 +H H66 1 0.40599379 0.88431793 0.60106170 1 0.158575 0 0.119609 0.103755 0 1.014578 0 +H H67 1 0.90600840 0.61568842 0.89893375 1 0.158706 0 0.119573 0.103697 0 1.014587 0 +H H68 1 0.73569622 0.06204799 0.31584098 1 0.161757 0 0.111385 0.130969 0 1.030866 0 +H H69 1 0.23569977 0.43793876 0.18416049 1 0.161594 0 0.111412 0.131085 0 1.030858 0 +H H70 1 0.26430689 0.93796664 0.68415627 1 0.162101 0 0.111413 0.131028 0 1.030796 0 +H H71 1 0.76430552 0.56204551 0.81584244 1 0.161808 0 0.111413 0.131028 0 1.030825 0 +H H72 1 0.05438612 0.87643248 0.40348560 1 0.074946 0 0.103168 0.109286 0 1.024213 0 +H H73 1 0.55439565 0.62355543 0.09651704 1 0.074796 0 0.103144 0.10928 0 1.024111 0 +H H74 1 0.94558669 0.12355777 0.59651727 1 0.07509 0 0.103165 0.109269 0 1.024147 0 +H H75 1 0.44559664 0.37644668 0.90348495 1 0.075136 0 0.10318 0.109294 0 1.024179 0 +H H76 1 0.89668993 0.93374023 0.48175819 1 0.108179 0 0.107263 0.077083 0 1.031689 0 +H H77 1 0.39669323 0.56624634 0.01824444 1 0.108239 0 0.10725 0.077101 0 1.031775 0 +H H78 1 0.10326773 0.06624964 0.51824038 1 0.107867 0 0.107196 0.077046 0 1.03169 0 +H H79 1 0.60329149 0.43374993 0.98175916 1 0.108003 0 0.107232 0.077109 0 1.031684 0 +H H80 1 0.09338405 0.99640771 0.30482759 1 0.050835 0 0.104382 0.116888 0 0.955871 0 +H H81 1 0.59338273 0.50358504 0.19517538 1 0.050808 0 0.104346 0.116794 0 0.955881 0 +H H82 1 0.90660716 0.00360556 0.69517697 1 0.050215 0 0.104426 0.116837 0 0.955887 0 +H H83 1 0.40660848 0.49640624 0.80482794 1 0.050774 0 0.104366 0.116833 0 0.955888 0 +H H84 1 0.93661940 0.94404533 0.26840769 1 0.022483 0 0.098568 0.102089 0 0.983804 0 +H H85 1 0.43662137 0.55595012 0.23159589 1 0.022372 0 0.098542 0.102039 0 0.983704 0 +H H86 1 0.06338372 0.05596567 0.73159363 1 0.022452 0 0.098592 0.102114 0 0.98378 0 +H H87 1 0.56337958 0.44405112 0.76840760 1 0.022404 0 0.098586 0.102091 0 0.983734 0 +H H88 1 0.76754331 0.88683581 0.81949285 1 0.629314 0 0.266634 0.367766 0 0.97954 0 +H H89 1 0.26755612 0.61318129 0.68050575 1 0.629546 0 0.266682 0.367849 0 0.9795 0 +H H90 1 0.23247821 0.11317329 0.18050954 1 0.629475 0 0.266571 0.367716 0 0.979618 0 +H H91 1 0.73245132 0.38683887 0.31949803 1 0.629473 0 0.266677 0.367823 0 0.979481 0 +H H92 1 0.88574536 0.77793119 0.81677040 1 0.623392 0 0.2772 0.387191 0 0.942675 0 +H H93 1 0.38575866 0.72208627 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0.005857 0 0.016768 0.171676 0 3.918954 0 +N N196 1 0.74411758 0.95631026 0.08108433 1 -1.20435 0 -0.329464 -0.274856 0 3.510663 0 +N N197 1 0.24410047 0.54368262 0.41891535 1 -1.203774 0 -0.329619 -0.275079 0 3.510951 0 +N N198 1 0.25589419 0.04368067 0.91891509 1 -1.203961 0 -0.329591 -0.275015 0 3.510785 0 +N N199 1 0.75588425 0.45631236 0.58108468 1 -1.203888 0 -0.32948 -0.274899 0 3.510546 0 +N N200 1 0.62045429 0.83797900 0.98704769 1 -1.18253 0 -0.340303 -0.241 0 3.589423 0 +N N201 1 0.12043752 0.66202011 0.51295475 1 -1.183042 0 -0.340244 -0.240773 0 3.589288 0 +N N202 1 0.37955208 0.16202397 0.01295279 1 -1.182871 0 -0.340275 -0.240882 0 3.589305 0 +N N203 1 0.87953962 0.33797703 0.48704735 1 -1.182598 0 -0.340332 -0.241072 0 3.589395 0 +N N204 1 0.93588674 0.66611053 0.09471344 1 -1.240208 0 -0.362751 -0.190618 0 3.653724 0 +N N205 1 0.43586353 0.83388722 0.40528210 1 -1.240058 0 -0.362799 -0.190577 0 3.653729 0 +N N206 1 0.06414885 0.33388500 0.90528157 1 -1.239863 0 -0.36275 -0.190552 0 3.65388 0 +N N207 1 0.56412011 0.16611635 0.59471375 1 -1.240334 0 -0.362827 -0.190714 0 3.653788 0 +N N208 1 0.73876626 0.02623157 0.44339692 1 -1.217634 0 -0.361748 -0.191992 0 3.6597 0 +N N209 1 0.23877471 0.47375627 0.05660579 1 -1.217649 0 -0.361659 -0.191681 0 3.659877 0 +N N210 1 0.26120980 0.97376806 0.55659949 1 -1.216767 0 -0.361814 -0.191808 0 3.659844 0 +N N211 1 0.76122516 0.52623201 0.94339737 1 -1.217152 0 -0.361726 -0.191721 0 3.659797 0 +O O212 1 0.36116877 0.04300758 0.22109217 1 -1.191476 0 -0.344894 -0.598889 0 2.163682 0 +O O213 1 0.86114508 0.45700225 0.27890571 1 -1.192133 0 -0.344904 -0.598869 0 2.163467 0 +O O214 1 0.63885058 0.95701645 0.77891027 1 -1.19195 0 -0.344944 -0.599059 0 2.16314 0 +O O215 1 0.13884938 0.54300794 0.72108623 1 -1.191817 0 -0.344958 -0.599063 0 2.163444 0 +O O216 1 0.56287282 0.13221906 0.26399767 1 -1.198399 0 -0.33579 -0.584192 0 2.166898 0 +O O217 1 0.06283933 0.36776061 0.23600629 1 -1.198269 0 -0.335614 -0.584041 0 2.167032 0 +O O218 1 0.43715844 0.86779584 0.73600271 1 -1.197945 0 -0.335782 -0.584124 0 2.166571 0 +O O219 1 0.93715296 0.63223419 0.76399179 1 -1.198266 0 -0.3356 -0.584081 0 2.167047 0 +O O220 1 0.11644314 0.66038495 0.94726196 1 -1.173592 0 -0.313168 -0.549879 0 2.238401 0 +O O221 1 0.61642892 0.83960800 0.55273818 1 -1.173746 0 -0.313226 -0.549946 0 2.238624 0 +O O222 1 0.88356322 0.33961022 0.05274041 1 -1.173708 0 -0.313139 -0.549873 0 2.238537 0 +O O223 1 0.38355039 0.16038367 0.44725816 1 -1.173646 0 -0.313117 -0.549849 0 2.23846 0 +O O224 1 0.08768491 0.86908578 0.99532141 1 -1.149113 0 -0.331335 -0.500726 0 2.463812 0 +O O225 1 0.58767095 0.63090836 0.50467954 1 -1.14914 0 -0.331374 -0.500681 0 2.463713 0 +O O226 1 0.91231820 0.13091123 0.00467912 1 -1.149215 0 -0.33131 -0.50072 0 2.4636 0 +O O227 1 0.41231377 0.36908148 0.49531865 1 -1.149137 0 -0.331368 -0.500846 0 2.463886 0 +O O228 1 0.83891517 0.84990075 0.84178196 1 -1.280859 0 -0.629068 -0.805041 0 1.839673 0 +O O229 1 0.33892695 0.65011303 0.65821576 1 -1.281101 0 -0.629027 -0.805102 0 1.839735 0 +O O230 1 0.16109877 0.15009539 0.15822008 1 -1.281055 0 -0.628987 -0.80502 0 1.839706 0 +O O231 1 0.66108699 0.34990934 0.34179047 1 -1.281088 0 -0.629025 -0.805055 0 1.839733 0 diff --git a/qmof_database/relaxed_structures/qmof-3c2c204.cif b/qmof_database/relaxed_structures/qmof-3c2c204.cif new file mode 100644 index 0000000000000000000000000000000000000000..433d403f93c56a3dfd5477154a754aaf23921c65 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-3c2c204.cif @@ -0,0 +1,127 @@ +# generated using pymatgen +data_KNdH4C5O9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.34140570 +_cell_length_b 9.02695951 +_cell_length_c 16.71714058 +_cell_angle_alpha 89.99978375 +_cell_angle_beta 90.00012025 +_cell_angle_gamma 90.00014099 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural KNdH4C5O9 +_chemical_formula_sum 'K4 Nd4 H16 C20 O36' +_cell_volume 1107.85446720 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +K K0 1 0.99999981 0.96024188 0.77620400 1 0 0.947609 0 0.450939 0 0 0.899302 0 0.624289 0 0 0.915751 0 0.599802 0 0 0.820249 0.887177 0 0.642739 0 +K K1 1 0.00000741 0.03976344 0.22380737 1 0 0.947652 0 0.45088 0 0 0.899322 0 0.62425 0 0 0.915779 0 0.599753 0 0 0.82023 0.887197 0 0.642698 0 +K K2 1 0.99999934 0.53976428 0.27618769 1 0 0.947696 0 0.450807 0 0 0.899329 0 0.624224 0 0 0.915783 0 0.599727 0 0 0.820205 0.887225 0 0.64267 0 +K K3 1 0.99999484 0.46023760 0.72380739 1 0 0.947674 0 0.450838 0 0 0.899339 0 0.624217 0 0 0.915793 0 0.599722 0 0 0.820223 0.887232 0 0.642662 0 +Nd Nd4 1 0.50000446 0.01076738 0.88064843 1 0 2.270137 0 1.714476 0 0 2.104032 0 2.189896 0 0 2.206004 0 2.038129 0 0 1.49378 2.068868 0 2.225844 0 +Nd Nd5 1 0.50000684 0.98923129 0.11935217 1 0 2.270191 0 1.714407 0 0 2.104007 0 2.189966 0 0 2.206069 0 2.038038 0 0 1.493817 2.068931 0 2.225756 0 +Nd Nd6 1 0.49999718 0.48922924 0.38064796 1 0 2.270093 0 1.714523 0 0 2.103879 0 2.190119 0 0 2.205948 0 2.038172 0 0 1.493758 2.068781 0 2.225976 0 +Nd Nd7 1 0.49999370 0.51076832 0.61935204 1 0 2.270091 0 1.714495 0 0 2.10398 0 2.189907 0 0 2.20595 0 2.038144 0 0 1.493754 2.068797 0 2.225915 0 +H H8 1 0.89609123 0.75262314 0.61797255 1 0 0.421508 0 0.861875 0 0 0.395144 0 0.922109 0 0 0.403637 0 0.909594 0 0 0.30624 0.389054 0 0.931129 0 +H H9 1 0.89608990 0.24739183 0.38203320 1 0 0.421501 0 0.861756 0 0 0.39515 0 0.922074 0 0 0.403645 0 0.909556 0 0 0.306257 0.389057 0 0.931096 0 +H H10 1 0.10391339 0.74740639 0.11796145 1 0 0.421529 0 0.861704 0 0 0.395208 0 0.921974 0 0 0.4037 0 0.909461 0 0 0.306286 0.389125 0 0.930983 0 +H H11 1 0.10390222 0.25259702 0.88203819 1 0 0.421593 0 0.861635 0 0 0.395242 0 0.921942 0 0 0.403735 0 0.909428 0 0 0.306275 0.38915 0 0.930959 0 +H H12 1 0.10390918 0.24739215 0.38203104 1 0 0.421504 0 0.861778 0 0 0.39515 0 0.922085 0 0 0.403645 0 0.909565 0 0 0.306262 0.389058 0 0.931103 0 +H H13 1 0.10391460 0.75262899 0.61797219 1 0 0.421515 0 0.861851 0 0 0.395152 0 0.922091 0 0 0.403645 0 0.909576 0 0 0.306256 0.389062 0 0.931113 0 +H H14 1 0.89608157 0.25261443 0.88203796 1 0 0.421531 0 0.86177 0 0 0.395216 0 0.921967 0 0 0.403708 0 0.909455 0 0 0.306276 0.389126 0 0.930984 0 +H H15 1 0.89609547 0.74741051 0.11796301 1 0 0.421513 0 0.861717 0 0 0.395169 0 0.922042 0 0 0.403661 0 0.909529 0 0 0.306247 0.389079 0 0.931063 0 +H H16 1 0.38082977 0.42499375 0.06461247 1 0 0.121684 0 0.902925 0 0 0.139867 0 0.952604 0 0 0.142162 0 0.951751 0 0 0.118457 0.138271 0 0.953106 0 +H H17 1 0.38083072 0.57500024 0.93538623 1 0 0.121648 0 0.902901 0 0 0.139843 0 0.952595 0 0 0.142129 0 0.951745 0 0 0.118428 0.138243 0 0.953099 0 +H H18 1 0.61916627 0.07499400 0.56461112 1 0 0.121612 0 0.902945 0 0 0.139786 0 0.952646 0 0 0.142079 0 0.951797 0 0 0.11844 0.138189 0 0.953151 0 +H H19 1 0.61916861 0.92499494 0.43538361 1 0 0.121631 0 0.902986 0 0 0.139867 0 0.952619 0 0 0.142156 0 0.951765 0 0 0.118457 0.138269 0 0.953128 0 +H H20 1 0.61917472 0.57500048 0.93538515 1 0 0.121701 0 0.902878 0 0 0.139917 0 0.952527 0 0 0.142217 0 0.951672 0 0 0.118453 0.138308 0 0.953037 0 +H H21 1 0.61917377 0.42499953 0.06461676 1 0 0.121762 0 0.902874 0 0 0.139955 0 0.952533 0 0 0.142248 0 0.951676 0 0 0.118465 0.138353 0 0.953047 0 +H H22 1 0.38082461 0.92499692 0.43538051 1 0 0.121706 0 0.902893 0 0 0.139914 0 0.952557 0 0 0.142203 0 0.951701 0 0 0.118449 0.138315 0 0.953063 0 +H H23 1 0.38082499 0.07499154 0.56461281 1 0 0.121721 0 0.902949 0 0 0.139919 0 0.952601 0 0 0.14222 0 0.951747 0 0 0.118485 0.138318 0 0.953112 0 +C C24 1 0.89305800 0.99999541 0.00000298 1 0 0.609731 0 3.838177 0 0 0.57223 0 4.121179 0 0 0.603184 0 4.113297 0 0 0.241374 0.551571 0 4.127594 0 +C C25 1 0.10694333 0.49999396 0.49999833 1 0 0.609714 0 3.838226 0 0 0.572188 0 4.121279 0 0 0.603141 0 4.113406 0 0 0.241358 0.551528 0 4.127687 0 +C C26 1 0.10694970 0.99999462 0.00000202 1 0 0.609917 0 3.838128 0 0 0.572329 0 4.121255 0 0 0.603281 0 4.113371 0 0 0.241438 0.551667 0 4.127677 0 +C C27 1 0.89305027 0.49999142 0.49999809 1 0 0.609925 0 3.838201 0 0 0.572319 0 4.121359 0 0 0.603274 0 4.113477 0 0 0.241402 0.55167 0 4.12776 0 +C C28 1 0.60596454 0.71687716 0.77326397 1 0 0.586446 0 3.918504 0 0 0.544976 0 4.215898 0 0 0.574673 0 4.211105 0 0 0.227238 0.524516 0 4.222384 0 +C C29 1 0.60596667 0.28312615 0.22673255 1 0 0.586404 0 3.918592 0 0 0.544936 0 4.215976 0 0 0.574633 0 4.211192 0 0 0.227166 0.524476 0 4.222472 0 +C C30 1 0.39403809 0.78312470 0.27326502 1 0 0.586347 0 3.918329 0 0 0.544775 0 4.215882 0 0 0.57447 0 4.2111 0 0 0.22708 0.524307 0 4.222384 0 +C C31 1 0.39402879 0.21687930 0.72673848 1 0 0.586442 0 3.918228 0 0 0.544975 0 4.215638 0 0 0.57467 0 4.21085 0 0 0.227228 0.524508 0 4.222133 0 +C C32 1 0.39403314 0.28312483 0.22673125 1 0 0.586489 0 3.918426 0 0 0.54498 0 4.215874 0 0 0.574675 0 4.21109 0 0 0.227171 0.524513 0 4.222374 0 +C C33 1 0.39403238 0.71687695 0.77326566 1 0 0.586526 0 3.91843 0 0 0.545025 0 4.215875 0 0 0.574722 0 4.211083 0 0 0.227214 0.524564 0 4.222365 0 +C C34 1 0.60596504 0.21687729 0.72673618 1 0 0.586405 0 3.918297 0 0 0.544894 0 4.215774 0 0 0.574591 0 4.210984 0 0 0.227187 0.524438 0 4.222258 0 +C C35 1 0.60597162 0.78312159 0.27326511 1 0 0.586651 0 3.918099 0 0 0.545234 0 4.215455 0 0 0.574931 0 4.210668 0 0 0.227326 0.524774 0 4.221953 0 +C C36 1 0.50001192 0.28994079 0.97515594 1 0 0.747848 0 3.805985 0 0 0.705988 0 4.100213 0 0 0.739761 0 4.096163 0 0 0.223811 0.682844 0 4.106017 0 +C C37 1 0.50000211 0.71005677 0.02484287 1 0 0.747808 0 3.806026 0 0 0.706154 0 4.099969 0 0 0.739924 0 4.095928 0 0 0.223905 0.682994 0 4.105793 0 +C C38 1 0.49999698 0.21005406 0.47515843 1 0 0.747866 0 3.805942 0 0 0.706029 0 4.100159 0 0 0.739799 0 4.096122 0 0 0.223835 0.682877 0 4.105977 0 +C C39 1 0.49999117 0.78993796 0.52484157 1 0 0.747781 0 3.806041 0 0 0.705966 0 4.100217 0 0 0.73974 0 4.09617 0 0 0.223865 0.682833 0 4.106002 0 +C C40 1 0.50000577 0.42936315 0.02474924 1 0 -0.234592 0 3.669957 0 0 -0.274191 0 3.920612 0 0 -0.278614 0 3.926645 0 0 -0.150635 -0.27079 0 3.915405 0 +C C41 1 0.50000417 0.57062887 0.97525076 1 0 -0.2344 0 3.6698 0 0 -0.274118 0 3.920448 0 0 -0.27854 0 3.926486 0 0 -0.150593 -0.270674 0 3.915212 0 +C C42 1 0.49999417 0.07062488 0.52474779 1 0 -0.234299 0 3.669907 0 0 -0.273912 0 3.920553 0 0 -0.278346 0 3.926602 0 0 -0.15052 -0.270499 0 3.915359 0 +C C43 1 0.49999535 0.92936049 0.47524683 1 0 -0.234495 0 3.669781 0 0 -0.274185 0 3.920487 0 0 -0.278592 0 3.926511 0 0 -0.150687 -0.270775 0 3.915287 0 +O O44 1 0.81616614 0.03138464 0.93424983 1 0 -0.704958 0 2.087921 0 0 -0.656809 0 2.334583 0 0 -0.686813 0 2.323133 0 0 -0.384219 -0.640372 0 2.340933 0 +O O45 1 0.81616957 0.96860580 0.06575585 1 0 -0.705154 0 2.087926 0 0 -0.656947 0 2.334521 0 0 -0.686956 0 2.323054 0 0 -0.384384 -0.640535 0 2.340897 0 +O O46 1 0.18383439 0.46860163 0.43424552 1 0 -0.705132 0 2.087937 0 0 -0.656915 0 2.33455 0 0 -0.686929 0 2.323085 0 0 -0.384337 -0.640485 0 2.340916 0 +O O47 1 0.18383344 0.53138754 0.56575000 1 0 -0.704977 0 2.087952 0 0 -0.656779 0 2.334571 0 0 -0.686779 0 2.323114 0 0 -0.38421 -0.640339 0 2.340944 0 +O O48 1 0.18384652 0.96859630 0.06575257 1 0 -0.705182 0 2.088015 0 0 -0.656966 0 2.334676 0 0 -0.686978 0 2.323211 0 0 -0.384379 -0.640547 0 2.341042 0 +O O49 1 0.18384446 0.03139176 0.93425074 1 0 -0.705102 0 2.087849 0 0 -0.656899 0 2.334523 0 0 -0.686899 0 2.323066 0 0 -0.384259 -0.640466 0 2.340888 0 +O O50 1 0.81615512 0.53138817 0.56574970 1 0 -0.705078 0 2.087779 0 0 -0.656853 0 2.334428 0 0 -0.686855 0 2.322972 0 0 -0.384263 -0.640415 0 2.340799 0 +O O51 1 0.81615471 0.46859229 0.43424701 1 0 -0.705185 0 2.088158 0 0 -0.656933 0 2.334791 0 0 -0.686948 0 2.323326 0 0 -0.384298 -0.640506 0 2.341155 0 +O O52 1 0.68429039 0.81102395 0.81752626 1 0 -0.6927 0 2.057692 0 0 -0.647045 0 2.301123 0 0 -0.675832 0 2.289731 0 0 -0.419482 -0.631095 0 2.307714 0 +O O53 1 0.68429202 0.18897730 0.18247212 1 0 -0.692656 0 2.057666 0 0 -0.64699 0 2.301091 0 0 -0.675789 0 2.289699 0 0 -0.419421 -0.631047 0 2.307674 0 +O O54 1 0.31571382 0.68897316 0.31752265 1 0 -0.692653 0 2.057658 0 0 -0.646944 0 2.301127 0 0 -0.675745 0 2.289737 0 0 -0.419399 -0.631001 0 2.30772 0 +O O55 1 0.31570595 0.31103068 0.68248078 1 0 -0.69263 0 2.057728 0 0 -0.646977 0 2.301165 0 0 -0.675762 0 2.289772 0 0 -0.419434 -0.631026 0 2.307764 0 +O O56 1 0.31571274 0.18897693 0.18246836 1 0 -0.692661 0 2.057672 0 0 -0.646979 0 2.301116 0 0 -0.675782 0 2.289732 0 0 -0.419451 -0.631037 0 2.3077 0 +O O57 1 0.31571112 0.81102580 0.81752849 1 0 -0.692631 0 2.057653 0 0 -0.64697 0 2.301102 0 0 -0.675755 0 2.289712 0 0 -0.419434 -0.631023 0 2.307698 0 +O O58 1 0.68428523 0.31102883 0.68247736 1 0 -0.692658 0 2.05772 0 0 -0.64699 0 2.301165 0 0 -0.675778 0 2.289778 0 0 -0.41943 -0.631046 0 2.307765 0 +O O59 1 0.68429310 0.68896910 0.31752401 1 0 -0.69273 0 2.057618 0 0 -0.647069 0 2.301035 0 0 -0.675867 0 2.289638 0 0 -0.419485 -0.631128 0 2.307631 0 +O O60 1 0.50002400 0.29345054 0.89954073 1 0 -0.671882 0 1.902308 0 0 -0.621733 0 2.123046 0 0 -0.650621 0 2.113592 0 0 -0.351788 -0.605131 0 2.128343 0 +O O61 1 0.50000092 0.70655367 0.10045808 1 0 -0.671865 0 1.902397 0 0 -0.621816 0 2.123097 0 0 -0.650715 0 2.113641 0 0 -0.351837 -0.605219 0 2.128402 0 +O O62 1 0.49999816 0.20655924 0.39954323 1 0 -0.671927 0 1.902321 0 0 -0.621799 0 2.123091 0 0 -0.650696 0 2.113635 0 0 -0.351854 -0.605185 0 2.12838 0 +O O63 1 0.49998454 0.79345050 0.60045797 1 0 -0.671833 0 1.902347 0 0 -0.6217 0 2.123059 0 0 -0.65059 0 2.11361 0 0 -0.351763 -0.605082 0 2.128339 0 +O O64 1 0.68425312 0.62287675 0.72881451 1 0 -0.713671 0 2.085323 0 0 -0.665694 0 2.33108 0 0 -0.695018 0 2.319361 0 0 -0.42807 -0.649309 0 2.337869 0 +O O65 1 0.68425301 0.37712893 0.27117968 1 0 -0.713687 0 2.08537 0 0 -0.665688 0 2.331116 0 0 -0.695022 0 2.319393 0 0 -0.428035 -0.649317 0 2.337908 0 +O O66 1 0.31575339 0.87713539 0.22881948 1 0 -0.713683 0 2.085157 0 0 -0.665669 0 2.330969 0 0 -0.695002 0 2.319246 0 0 -0.42804 -0.64929 0 2.337756 0 +O O67 1 0.31574266 0.12287066 0.77118633 1 0 -0.713683 0 2.085028 0 0 -0.665709 0 2.33078 0 0 -0.695031 0 2.319062 0 0 -0.428103 -0.649322 0 2.337572 0 +O O68 1 0.31574320 0.37712413 0.27117891 1 0 -0.71374 0 2.085256 0 0 -0.665734 0 2.331034 0 0 -0.695067 0 2.319309 0 0 -0.428045 -0.649359 0 2.33782 0 +O O69 1 0.31574059 0.62287527 0.72881793 1 0 -0.71377 0 2.085298 0 0 -0.665786 0 2.331067 0 0 -0.69511 0 2.319348 0 0 -0.428076 -0.6494 0 2.337857 0 +O O70 1 0.68425246 0.12286549 0.77118172 1 0 -0.713665 0 2.085103 0 0 -0.665687 0 2.330892 0 0 -0.695009 0 2.319172 0 0 -0.428092 -0.649302 0 2.337678 0 +O O71 1 0.68426320 0.87712800 0.22881906 1 0 -0.713766 0 2.085067 0 0 -0.665795 0 2.330805 0 0 -0.69513 0 2.31908 0 0 -0.428081 -0.649417 0 2.337593 0 +O O72 1 0.50000534 0.16416869 0.01194289 1 0 -0.851578 0 2.157456 0 0 -0.792822 0 2.423422 0 0 -0.832237 0 2.411324 0 0 -0.46367 -0.773921 0 2.429948 0 +O O73 1 0.50000597 0.83582997 0.98805771 1 0 -0.851525 0 2.157391 0 0 -0.79284 0 2.423277 0 0 -0.832249 0 2.411182 0 0 -0.463679 -0.77394 0 2.429834 0 +O O74 1 0.49999181 0.33582607 0.51194390 1 0 -0.851549 0 2.157297 0 0 -0.792786 0 2.423229 0 0 -0.832192 0 2.411131 0 0 -0.463665 -0.773872 0 2.429774 0 +O O75 1 0.49999634 0.66416595 0.48805371 1 0 -0.851546 0 2.157521 0 0 -0.792831 0 2.423529 0 0 -0.832245 0 2.411427 0 0 -0.463719 -0.773934 0 2.430075 0 +O O76 1 0.00000002 0.81546949 0.63143431 1 0 -0.853929 0 1.711223 0 0 -0.813727 0 1.840742 0 0 -0.828906 0 1.813484 0 0 -0.653335 -0.802811 0 1.859792 0 +O O77 1 0.99999902 0.18454912 0.36856928 1 0 -0.853929 0 1.71103 0 0 -0.813741 0 1.840716 0 0 -0.828923 0 1.813452 0 0 -0.653393 -0.802821 0 1.859777 0 +O O78 1 0.00000271 0.68456559 0.13142489 1 0 -0.853954 0 1.710908 0 0 -0.813784 0 1.840629 0 0 -0.828962 0 1.813367 0 0 -0.653383 -0.802871 0 1.859674 0 +O O79 1 0.99999906 0.31544748 0.86857452 1 0 -0.854047 0 1.710966 0 0 -0.813874 0 1.84061 0 0 -0.829053 0 1.813347 0 0 -0.653392 -0.802959 0 1.859676 0 diff --git a/qmof_database/relaxed_structures/qmof-4b5176a.cif b/qmof_database/relaxed_structures/qmof-4b5176a.cif new file mode 100644 index 0000000000000000000000000000000000000000..51fb8c23910009eb9ac3f4c94245f30ef828c1f4 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4b5176a.cif @@ -0,0 +1,185 @@ +# generated using pymatgen +data_ZnH33C34Br3NO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 15.91776063 +_cell_length_b 18.77119740 +_cell_length_c 19.50252247 +_cell_angle_alpha 89.52938054 +_cell_angle_beta 92.18946715 +_cell_angle_gamma 89.96244679 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH33C34Br3NO4 +_chemical_formula_sum 'Zn2 H66 C68 Br6 N2 O8' +_cell_volume 5822.81120306 +_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 0.49978403 0.41942591 0.49694005 1 1.325792 0 0.671508 0.869079 0 2.285867 0 +Zn Zn1 1 0.49351248 0.57985486 0.49416971 1 1.312186 0 0.669857 0.872385 0 2.287156 0 +H H2 1 0.92723906 0.50564599 0.40213124 1 0.043296 0 0.094304 0.092046 0 0.982372 0 +H H3 1 0.93364596 0.61168386 0.48305556 1 0.040298 0 0.093072 0.09145 0 0.97718 0 +H H4 1 0.07373050 0.51269531 0.41138140 1 0.049117 0 0.095181 0.094453 0 0.987979 0 +H H5 1 0.08022950 0.61081412 0.50005403 1 0.044497 0 0.093984 0.093389 0 0.979042 0 +H H6 1 0.07108257 0.58886038 0.58760391 1 0.055812 0 0.091692 0.088956 0 0.978857 0 +H H7 1 0.07593024 0.42246491 0.43722384 1 0.032378 0 0.094296 0.092059 0 0.981397 0 +H H8 1 0.92473143 0.59840067 0.57216642 1 0.03043 0 0.091952 0.08908 0 0.981379 0 +H H9 1 0.92886235 0.41854248 0.43692516 1 0.042703 0 0.093841 0.09241 0 0.981399 0 +H H10 1 0.06575229 0.39151484 0.56445408 1 0.018284 0 0.093382 0.092373 0 0.978156 0 +H H11 1 0.07087234 0.45960485 0.62632073 1 0.039089 0 0.093007 0.09117 0 0.97908 0 +H H12 1 0.91881669 0.39855112 0.56470864 1 0.003296 0 0.091814 0.088595 0 0.988861 0 +H H13 1 0.92434091 0.47206305 0.62062106 1 0.05257 0 0.092014 0.08917 0 0.980612 0 +H H14 1 0.39596944 0.57782154 0.70559896 1 0.080189 0 0.107535 0.109719 0 0.993386 0 +H H15 1 0.59951124 0.42780562 0.71671030 1 0.046027 0 0.104072 0.108242 0 0.998446 0 +H H16 1 0.39312431 0.57894440 0.83378178 1 0.065191 0 0.102901 0.102948 0 0.991896 0 +H H17 1 0.60060254 0.43182374 0.84509616 1 0.062641 0 0.102934 0.103451 0 0.993333 0 +H H18 1 0.37268537 0.53931140 0.14774400 1 0.050792 0 0.095889 0.10434 0 1.00117 0 +H H19 1 0.62996046 0.47019792 0.15711110 1 0.014752 0 0.095058 0.098874 0 1.031211 0 +H H20 1 0.60877247 0.16468117 0.56834099 1 0.101121 0 0.113831 0.127348 0 0.994958 0 +H H21 1 0.59155222 0.83367972 0.57903095 1 0.058402 0 0.113431 0.126362 0 0.995941 0 +H H22 1 0.53608268 0.06870518 0.39411191 1 0.100595 0 0.106561 0.114686 0 0.980138 0 +H H23 1 0.53655646 0.93682419 0.39207843 1 0.082574 0 0.104549 0.113035 0 0.989086 0 +H H24 1 0.47348855 0.93124247 0.60493875 1 0.082933 0 0.106066 0.107155 0 0.994418 0 +H H25 1 0.47392593 0.06364761 0.60710568 1 0.090636 0 0.107457 0.111409 0 0.984756 0 +H H26 1 0.21610791 0.48036384 0.36765128 1 0.048299 0 0.081047 0.112076 0 1.029061 0 +H H27 1 0.16787494 0.52000843 0.29316918 1 0.007385 0 0.079784 0.102732 0 1.0088 0 +H H28 1 0.16328276 0.42626614 0.30528221 1 0.041536 0 0.080928 0.105676 0 1.00809 0 +H H29 1 0.27284795 0.45593295 0.21980261 1 0.036519 0 0.082004 0.069399 0 0.989656 0 +H H30 1 0.32078317 0.41833804 0.29444786 1 0.042223 0 0.07913 0.074745 0 1.002473 0 +H H31 1 0.35325532 0.54138904 0.33852048 1 0.040577 0 0.086767 0.099329 0 1.013403 0 +H H32 1 0.31040904 0.57791434 0.26071575 1 0.003095 0 0.085923 0.086259 0 0.977568 0 +H H33 1 0.81241837 0.43472937 0.34597957 1 0.025482 0 0.081803 0.105702 0 1.037208 0 +H H34 1 0.76471066 0.34983098 0.33942178 1 0.024276 0 0.082262 0.107242 0 1.006953 0 +H H35 1 0.84378905 0.37450564 0.28175442 1 0.011705 0 0.080556 0.103535 0 1.010178 0 +H H36 1 0.69810743 0.38314987 0.22511982 1 0.024739 0 0.085508 0.072661 0 0.979289 0 +H H37 1 0.74933291 0.46639819 0.22723684 1 0.011106 0 0.085419 0.071954 0 0.978877 0 +H H38 1 0.67192499 0.50159091 0.32992412 1 0.039506 0 0.095883 0.103181 0 0.961597 0 +H H39 1 0.62759672 0.41687406 0.33620346 1 0.04559 0 0.095019 0.104505 0 0.980711 0 +H H40 1 0.77023841 0.21038128 0.58232030 1 0.015166 0 0.0798 0.101473 0 1.009711 0 +H H41 1 0.72424739 0.19746823 0.49883400 1 0.002788 0 0.078782 0.101994 0 1.025553 0 +H H42 1 0.82164028 0.24206761 0.50894148 1 0.015948 0 0.086466 0.114036 0 1.001322 0 +H H43 1 0.70429972 0.33095153 0.48489363 1 0.079773 0 0.091431 0.091447 0 0.99587 0 +H H44 1 0.75644445 0.34492099 0.56411247 1 0.015348 0 0.090426 0.082562 0 0.979396 0 +H H45 1 0.61190559 0.36057758 0.58379116 1 0.109857 0 0.102876 0.12648 0 1.043067 0 +H H46 1 0.64158013 0.27908212 0.62348932 1 0.031111 0 0.096652 0.101708 0 0.967871 0 +H H47 1 0.62148046 0.78611662 0.71327171 1 0.014988 0 0.080561 0.102392 0 1.011819 0 +H H48 1 0.51714925 0.80287690 0.68128416 1 -0.00421 0 0.076416 0.097168 0 1.034208 0 +H H49 1 0.53441097 0.75663823 0.75998707 1 0.033413 0 0.087058 0.116751 0 1.0004 0 +H H50 1 0.49420425 0.67035864 0.66554803 1 0.031891 0 0.089286 0.086254 0 1.004994 0 +H H51 1 0.59413975 0.65291305 0.70244154 1 0.042482 0 0.091529 0.083885 0 0.976212 0 +H H52 1 0.60841652 0.63821641 0.58326925 1 0.140711 0 0.103037 0.128723 0 1.043843 0 +H H53 1 0.65900291 0.71914277 0.60377314 1 0.021586 0 0.098117 0.104769 0 0.965113 0 +H H54 1 0.28563804 0.35045500 0.82125833 1 0.02988 0 0.084655 0.110855 0 1.001081 0 +H H55 1 0.26461260 0.30895666 0.90097357 1 0.027959 0 0.082752 0.107775 0 1.004489 0 +H H56 1 0.19468477 0.37459383 0.86573656 1 0.021178 0 0.083802 0.108145 0 1.006063 0 +H H57 1 0.28607475 0.42668693 0.96104335 1 0.01913 0 0.079375 0.067798 0 1.002437 0 +H H58 1 0.30671984 0.46821357 0.88190681 1 0.02885 0 0.083372 0.070943 0 0.99334 0 +H H59 1 0.43147128 0.39004038 0.86886335 1 0.061663 0 0.090555 0.0927 0 1.006572 0 +H H60 1 0.41052219 0.34583748 0.94684146 1 0.065614 0 0.081605 0.082623 0 1.020672 0 +H H61 1 0.69336082 0.66626767 0.81753099 1 -0.01079 0 0.082116 0.107455 0 1.015136 0 +H H62 1 0.72177220 0.71058679 0.89510139 1 0.013737 0 0.08321 0.108254 0 1.003799 0 +H H63 1 0.79031655 0.64595388 0.86157340 1 0.005069 0 0.084192 0.108736 0 1.005143 0 +H H64 1 0.71253592 0.59339054 0.95995107 1 0.030473 0 0.080377 0.069453 0 0.997743 0 +H H65 1 0.68393175 0.54979873 0.88261590 1 0.038816 0 0.083024 0.070508 0 0.997201 0 +H H66 1 0.55556853 0.62661082 0.86944560 1 0.026699 0 0.089386 0.089524 0 1.009971 0 +H H67 1 0.58364966 0.66969341 0.94733457 1 0.040636 0 0.081696 0.082709 0 1.020064 0 +C C68 1 0.49725213 0.49930317 0.36478434 1 1.563106 0 0.220364 0.62421 0 4.160764 0 +C C69 1 0.33835205 0.49209186 0.50804490 1 1.644952 0 0.213312 0.677184 0 4.2325 0 +C C70 1 0.50106642 0.50312124 0.62721545 1 1.605215 0 0.217564 0.596871 0 4.16556 0 +C C71 1 0.65900798 0.50146057 0.49705228 1 1.690646 0 0.221968 0.675767 0 4.232092 0 +C C72 1 0.04933070 0.47480050 0.44890481 1 -0.002356 0 -0.152335 -0.183704 0 3.841302 0 +C C73 1 0.05020312 0.57366516 0.53536524 1 -0.068828 0 -0.153877 -0.184706 0 3.851147 0 +C C74 1 0.95323939 0.57676988 0.52629312 1 -0.046619 0 -0.154598 -0.185367 0 3.853347 0 +C C75 1 0.95236194 0.47295900 0.44519838 1 -0.091151 0 -0.152311 -0.184735 0 3.852318 0 +C C76 1 0.74989041 0.50246846 0.50178996 1 -0.492591 0 -0.061382 -0.22521 0 4.010442 0 +C C77 1 0.08187213 0.49724000 0.52158417 1 0.175038 0 -0.000446 0.170127 0 3.904005 0 +C C78 1 0.91733216 0.50128289 0.51279641 1 0.189384 0 -0.001308 0.168202 0 3.907057 0 +C C79 1 0.94765694 0.45121838 0.57238413 1 -0.055784 0 -0.153209 -0.183563 0 3.851058 0 +C C80 1 0.04481939 0.44597016 0.57511154 1 0.002667 0 -0.154474 -0.186614 0 3.853224 0 +C C81 1 0.82621777 0.50249710 0.50736540 1 0.10943 0 -0.028723 -0.051117 0 4.053801 0 +C C82 1 0.17300179 0.49454043 0.52281131 1 -0.419497 0 -0.029033 -0.051206 0 4.04694 0 +C C83 1 0.24892796 0.49252424 0.51832200 1 0.08996 0 -0.064603 -0.218547 0 4.008587 0 +C C84 1 0.44028026 0.54578588 0.73670901 1 0.050874 0 -0.081843 -0.090427 0 3.993437 0 +C C85 1 0.55528325 0.46134426 0.74303198 1 0.056762 0 -0.085172 -0.092721 0 3.996282 0 +C C86 1 0.43906034 0.54643006 0.80806525 1 -0.088326 0 -0.089924 -0.139893 0 3.98929 0 +C C87 1 0.55550961 0.46359334 0.81436196 1 -0.062312 0 -0.09104 -0.142239 0 4.000745 0 +C C88 1 0.49735294 0.50605072 0.84770513 1 0.016699 0 0.00024 0.09553 0 3.998169 0 +C C89 1 0.49843171 0.50318668 0.70376705 1 -0.164047 0 -0.017243 -0.033515 0 3.979157 0 +C C90 1 0.45540304 0.45271697 0.95891801 1 0.096294 0 -0.015662 0.032277 0 3.967858 0 +C C91 1 0.54195922 0.56199536 0.95926219 1 -0.033596 0 -0.016067 0.030263 0 3.962673 0 +C C92 1 0.45897630 0.45424665 0.03081438 1 -0.19886 0 -0.014348 0.018222 0 3.896732 0 +C C93 1 0.54273092 0.55999238 0.03122816 1 -0.043998 0 -0.015294 0.019402 0 3.899974 0 +C C94 1 0.50188590 0.50708885 0.06887171 1 0.048171 0 -0.019054 -0.016121 0 4.019062 0 +C C95 1 0.49791817 0.50725536 0.92413224 1 -0.024197 0 -0.008 -0.032182 0 3.940972 0 +C C96 1 0.42891555 0.52394835 0.17818064 1 -0.06256 0 -0.103863 -0.206982 0 3.997582 0 +C C97 1 0.57354328 0.48462930 0.18375688 1 0.059571 0 -0.104427 -0.208598 0 3.99238 0 +C C98 1 0.42572972 0.52003014 0.24965020 1 0.026393 0 -0.010344 0.10971 0 3.969086 0 +C C99 1 0.57300784 0.48082062 0.25530193 1 -0.058634 0 -0.006731 0.113167 0 3.944126 0 +C C100 1 0.49857491 0.49966307 0.28764751 1 -0.009283 0 -0.015538 -0.128251 0 3.888325 0 +C C101 1 0.50213538 0.50646129 0.14500582 1 -0.030993 0 -0.030222 0.074215 0 4.098831 0 +C C102 1 0.56156979 0.26716556 0.53539504 1 0.528377 0 0.134314 0.305603 0 3.88621 0 +C C103 1 0.54522023 0.73195694 0.54539383 1 0.486991 0 0.135313 0.310014 0 3.879329 0 +C C104 1 0.56048085 0.19277634 0.53767165 1 -0.10148 0 -0.085528 -0.231802 0 3.92597 0 +C C105 1 0.54848257 0.80628260 0.54344474 1 0.029218 0 -0.085333 -0.232925 0 3.924638 0 +C C106 1 0.50055562 0.15358834 0.50016485 1 0.005319 0 0.009427 0.088806 0 4.013267 0 +C C107 1 0.49920694 0.84652259 0.49674536 1 -0.01826 0 0.008851 0.087871 0 4.008678 0 +C C108 1 0.43865683 0.19195780 0.46235198 1 -0.096156 0 -0.022751 -0.036008 0 3.930534 0 +C C109 1 0.44597739 0.80872692 0.45093787 1 -0.00024 0 -0.022724 -0.03337 0 3.923893 0 +C C110 1 0.44092149 0.26684276 0.46328314 1 0.569588 0 0.111114 0.19688 0 3.968362 0 +C C111 1 0.44698740 0.73386723 0.45346034 1 0.44529 0 0.107924 0.189892 0 3.984792 0 +C C112 1 0.52243322 0.03846256 0.44032163 1 -0.009921 0 -0.089519 -0.121589 0 3.991969 0 +C C113 1 0.52237326 0.96451007 0.43913235 1 -0.038254 0 -0.089046 -0.117087 0 3.996153 0 +C C114 1 0.50342833 0.92520941 0.49808004 1 -0.036682 0 -0.012051 0.064879 0 4.011761 0 +C C115 1 0.50376682 0.07473064 0.50048731 1 -0.008757 0 -0.012066 0.064178 0 4.023241 0 +C C116 1 0.48808828 0.96144185 0.55887957 1 0.010599 0 -0.086128 -0.119559 0 3.979587 0 +C C117 1 0.48829001 0.03574426 0.56013903 1 -0.073437 0 -0.087363 -0.123419 0 3.985878 0 +C C118 1 0.34309300 0.53098597 0.28338331 1 0.007877 0 -0.165262 -0.198125 0 3.939374 0 +C C119 1 0.28577177 0.46539733 0.27490015 1 -0.043401 0 -0.166661 -0.081112 0 3.945384 0 +C C120 1 0.20380962 0.47327982 0.31225457 1 -0.10613 0 -0.250134 -0.357015 0 3.988684 0 +C C121 1 0.64869800 0.45648772 0.29853772 1 0.000397 0 -0.160822 -0.193653 0 3.938252 0 +C C122 1 0.72168563 0.42516175 0.26001291 1 -0.017937 0 -0.165789 -0.084767 0 3.980516 0 +C C123 1 0.78959783 0.39436570 0.30926586 1 -0.070994 0 -0.246934 -0.355612 0 3.989402 0 +C C124 1 0.63122677 0.30591439 0.57335737 1 -0.026375 0 -0.161871 -0.253572 0 3.920903 0 +C C125 1 0.71525816 0.30711859 0.53607604 1 -0.001883 0 -0.163454 -0.081606 0 3.931346 0 +C C126 1 0.75980646 0.23534972 0.53137855 1 -0.067689 0 -0.249855 -0.360376 0 3.99956 0 +C C127 1 0.59712402 0.69286562 0.59950046 1 -0.03112 0 -0.162954 -0.252998 0 3.917649 0 +C C128 1 0.55814327 0.69205177 0.67087112 1 0.001183 0 -0.164085 -0.082524 0 3.933963 0 +C C129 1 0.55783221 0.76332276 0.70802941 1 -0.068708 0 -0.249422 -0.360933 0 4.001336 0 +C C130 1 0.40540237 0.39730610 0.91967219 1 -0.073401 0 -0.170251 -0.1989 0 3.978557 0 +C C131 1 0.31191328 0.41735027 0.91031269 1 -0.005191 0 -0.167328 -0.08464 0 3.956694 0 +C C132 1 0.26130998 0.35977195 0.87247240 1 -0.079441 0 -0.245115 -0.349164 0 3.984525 0 +C C133 1 0.58727914 0.61882270 0.92001595 1 -0.015695 0 -0.169396 -0.19678 0 3.978063 0 +C C134 1 0.68019966 0.60100044 0.90949403 1 -0.020029 0 -0.167433 -0.084437 0 3.951999 0 +C C135 1 0.72392037 0.65906010 0.86872231 1 -0.01785 0 -0.244314 -0.347791 0 3.978769 0 +Br Br136 1 0.40461813 0.37962820 0.08034047 1 -0.087245 0 0.026728 -0.072173 0 1.448022 0 +Br Br137 1 0.60061034 0.63360348 0.08165281 1 -0.085183 0 0.019 -0.076131 0 1.422623 0 +Br Br138 1 0.35189589 0.14218079 0.41406864 1 -0.018651 0 0.03697 -0.047085 0 1.480518 0 +Br Br139 1 0.37114604 0.85798505 0.38930123 1 -0.016405 0 0.038959 -0.046133 0 1.48777 0 +Br Br140 1 0.35556709 0.31723208 0.41419010 1 0.052551 0 0.092806 0.019918 0 1.629879 0 +Br Br141 1 0.37843274 0.68324397 0.39020379 1 0.052454 0 0.094869 0.015716 0 1.657404 0 +N N142 1 0.50141042 0.30378249 0.49796246 1 -1.207151 0 -0.299473 -0.286921 0 3.368892 0 +N N143 1 0.49486312 0.69598792 0.49930108 1 -1.19772 0 -0.299239 -0.28813 0 3.365955 0 +O O144 1 0.47982430 0.44079996 0.39437752 1 -1.168988 0 -0.320442 -0.568607 0 2.376109 0 +O O145 1 0.51346555 0.55849868 0.39369915 1 -1.160354 0 -0.319201 -0.560143 0 2.354603 0 +O O146 1 0.37830202 0.43530859 0.52472295 1 -1.150101 0 -0.320377 -0.557387 0 2.321426 0 +O O147 1 0.36850324 0.54845323 0.48183949 1 -1.153522 0 -0.321092 -0.569603 0 2.339237 0 +O O148 1 0.52920717 0.44742477 0.59924025 1 -1.182958 0 -0.316335 -0.557875 0 2.349024 0 +O O149 1 0.47546240 0.55960576 0.59624792 1 -1.163376 0 -0.310608 -0.544816 0 2.351607 0 +O O150 1 0.62477472 0.44248348 0.48034624 1 -1.156354 0 -0.303055 -0.540408 0 2.313251 0 +O O151 1 0.62189832 0.55951751 0.51046513 1 -1.161739 0 -0.310013 -0.548328 0 2.309579 0 diff --git a/qmof_database/relaxed_structures/qmof-4c23f2e.cif b/qmof_database/relaxed_structures/qmof-4c23f2e.cif new file mode 100644 index 0000000000000000000000000000000000000000..c1c0486e03c09c8dd222454c196efe615516d5b0 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4c23f2e.cif @@ -0,0 +1,83 @@ +# generated using pymatgen +data_CaH2(CO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.79027199 +_cell_length_b 6.79019093 +_cell_length_c 9.38471897 +_cell_angle_alpha 90.00354180 +_cell_angle_beta 89.99877732 +_cell_angle_gamma 90.00359738 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CaH2(CO2)2 +_chemical_formula_sum 'Ca4 H8 C8 O16' +_cell_volume 432.70351891 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Ca Ca0 1 0.78805060 0.78806444 0.00001886 1 0 1.569671 0 1.106006 0 0 1.430889 0 1.470432 0 0 1.477773 0 1.421751 0 0 0.910013 1.395616 0 1.504478 0 +Ca Ca1 1 0.71185877 0.28811747 0.75000212 1 0 1.569803 0 1.104532 0 0 1.430768 0 1.469045 0 0 1.47795 0 1.419881 0 0 0.909439 1.395363 0 1.503302 0 +Ca Ca2 1 0.28816167 0.71187469 0.25001992 1 0 1.569858 0 1.104444 0 0 1.430696 0 1.469189 0 0 1.477979 0 1.419834 0 0 0.909459 1.395292 0 1.503432 0 +Ca Ca3 1 0.21192141 0.21193107 0.50000845 1 0 1.569663 0 1.10616 0 0 1.430883 0 1.470607 0 0 1.477815 0 1.421853 0 0 0.910065 1.395614 0 1.504648 0 +H H4 1 0.34150034 0.86288201 0.81759445 1 0 0.008023 0 0.943112 0 0 0.016796 0 1.016256 0 0 0.017161 0 1.011745 0 0 0.124983 0.016288 0 1.019865 0 +H H5 1 0.63707628 0.84168960 0.56787729 1 0 0.00825 0 0.943277 0 0 0.016956 0 1.016338 0 0 0.017316 0 1.011833 0 0 0.125316 0.016475 0 1.019913 0 +H H6 1 0.36292902 0.15827351 0.06786106 1 0 0.008331 0 0.943575 0 0 0.017024 0 1.016654 0 0 0.017383 0 1.012144 0 0 0.125372 0.016542 0 1.020235 0 +H H7 1 0.84171172 0.63710384 0.43212291 1 0 0.008326 0 0.94321 0 0 0.017047 0 1.016252 0 0 0.017404 0 1.011749 0 0 0.125342 0.016565 0 1.019831 0 +H H8 1 0.15829439 0.36295125 0.93213487 1 0 0.008324 0 0.943305 0 0 0.017002 0 1.016419 0 0 0.017365 0 1.011913 0 0 0.12529 0.016514 0 1.02 0 +H H9 1 0.65850333 0.13711307 0.31757815 1 0 0.007821 0 0.943266 0 0 0.016632 0 1.016401 0 0 0.016999 0 1.011884 0 0 0.124966 0.016123 0 1.020018 0 +H H10 1 0.86288798 0.34150700 0.18241990 1 0 0.007763 0 0.943132 0 0 0.01662 0 1.01623 0 0 0.016986 0 1.011716 0 0 0.124913 0.016102 0 1.019843 0 +H H11 1 0.13708884 0.65854558 0.68241643 1 0 0.007837 0 0.943271 0 0 0.016727 0 1.016302 0 0 0.017093 0 1.011787 0 0 0.125033 0.016217 0 1.019907 0 +C C12 1 0.30016879 0.80899586 0.92484452 1 0 0.618467 0 3.914644 0 0 0.545613 0 4.224508 0 0 0.579656 0 4.21511 0 0 0.175494 0.522179 0 4.230596 0 +C C13 1 0.69106679 0.80032745 0.67505127 1 0 0.618693 0 3.914379 0 0 0.545834 0 4.224398 0 0 0.579884 0 4.214973 0 0 0.175433 0.522389 0 4.230524 0 +C C14 1 0.30895443 0.19964644 0.17502169 1 0 0.618268 0 3.914741 0 0 0.545412 0 4.224706 0 0 0.579466 0 4.21529 0 0 0.175137 0.521962 0 4.230842 0 +C C15 1 0.80038827 0.69109196 0.32493420 1 0 0.618502 0 3.915 0 0 0.545637 0 4.224992 0 0 0.579687 0 4.215575 0 0 0.175359 0.5222 0 4.231102 0 +C C16 1 0.19963286 0.30893911 0.82495062 1 0 0.61829 0 3.915324 0 0 0.545443 0 4.225284 0 0 0.579487 0 4.215874 0 0 0.175315 0.522015 0 4.23139 0 +C C17 1 0.69980808 0.19097170 0.42482784 1 0 0.61904 0 3.914386 0 0 0.546177 0 4.224228 0 0 0.58022 0 4.214816 0 0 0.175608 0.522741 0 4.230323 0 +C C18 1 0.80900386 0.30018223 0.07515566 1 0 0.618858 0 3.914783 0 0 0.545942 0 4.22465 0 0 0.579983 0 4.215237 0 0 0.175604 0.522522 0 4.230725 0 +C C19 1 0.19098061 0.69981834 0.57516385 1 0 0.618548 0 3.914679 0 0 0.545606 0 4.22459 0 0 0.579647 0 4.215197 0 0 0.175383 0.522178 0 4.230675 0 +O O20 1 0.43855749 0.77916921 0.01410804 1 0 -0.728247 0 2.051491 0 0 -0.657917 0 2.316423 0 0 -0.687991 0 2.305115 0 0 -0.387968 -0.636231 0 2.32336 0 +O O21 1 0.72080055 0.93862292 0.76440999 1 0 -0.728919 0 2.052003 0 0 -0.658593 0 2.317017 0 0 -0.688658 0 2.305689 0 0 -0.388496 -0.636905 0 2.323981 0 +O O22 1 0.27920620 0.06140142 0.26439715 1 0 -0.728702 0 2.052114 0 0 -0.658342 0 2.317134 0 0 -0.688432 0 2.305802 0 0 -0.388375 -0.636658 0 2.324098 0 +O O23 1 0.93868250 0.72086184 0.23561840 1 0 -0.728804 0 2.052749 0 0 -0.658535 0 2.317904 0 0 -0.688612 0 2.306565 0 0 -0.38855 -0.636847 0 2.324857 0 +O O24 1 0.06136488 0.27917915 0.73562281 1 0 -0.728602 0 2.05276 0 0 -0.658282 0 2.317783 0 0 -0.688348 0 2.306464 0 0 -0.388391 -0.636605 0 2.324742 0 +O O25 1 0.56140821 0.22077157 0.51408315 1 0 -0.728427 0 2.051493 0 0 -0.658135 0 2.316426 0 0 -0.688201 0 2.305127 0 0 -0.387966 -0.636443 0 2.323361 0 +O O26 1 0.77919744 0.43858067 0.98591716 1 0 -0.728374 0 2.051686 0 0 -0.658049 0 2.316655 0 0 -0.688106 0 2.30535 0 0 -0.387952 -0.63636 0 2.323584 0 +O O27 1 0.22079232 0.56141429 0.48593255 1 0 -0.728072 0 2.05181 0 0 -0.657768 0 2.316794 0 0 -0.687844 0 2.305496 0 0 -0.387823 -0.63608 0 2.323723 0 +O O28 1 0.12051496 0.78281690 0.95249131 1 0 -0.683061 0 2.00747 0 0 -0.619853 0 2.270229 0 0 -0.647698 0 2.258218 0 0 -0.367382 -0.599947 0 2.277772 0 +O O29 1 0.71734098 0.62072038 0.70271443 1 0 -0.682967 0 2.007419 0 0 -0.619642 0 2.270091 0 0 -0.647521 0 2.258065 0 0 -0.367114 -0.599719 0 2.277658 0 +O O30 1 0.28267941 0.37927357 0.20269103 1 0 -0.682796 0 2.007242 0 0 -0.619449 0 2.269937 0 0 -0.647356 0 2.257896 0 0 -0.366987 -0.599527 0 2.277508 0 +O O31 1 0.62077520 0.71731266 0.29723685 1 0 -0.682944 0 2.007323 0 0 -0.619579 0 2.270015 0 0 -0.647484 0 2.257974 0 0 -0.367083 -0.599658 0 2.277583 0 +O O32 1 0.37924970 0.28269539 0.79727178 1 0 -0.682865 0 2.007511 0 0 -0.619578 0 2.270275 0 0 -0.647468 0 2.258265 0 0 -0.36714 -0.599659 0 2.277839 0 +O O33 1 0.87945225 0.21715601 0.45250077 1 0 -0.683301 0 2.007292 0 0 -0.620117 0 2.270048 0 0 -0.647966 0 2.258028 0 0 -0.367447 -0.600209 0 2.277599 0 +O O34 1 0.78280971 0.12054166 0.04750802 1 0 -0.683062 0 2.00754 0 0 -0.619895 0 2.270403 0 0 -0.647739 0 2.258388 0 0 -0.367396 -0.599984 0 2.277942 0 +O O35 1 0.21718591 0.87946681 0.54749283 1 0 -0.683196 0 2.007198 0 0 -0.619968 0 2.269957 0 0 -0.64783 0 2.257957 0 0 -0.367455 -0.600063 0 2.277504 0 diff --git a/qmof_database/relaxed_structures/qmof-4d203e9.cif b/qmof_database/relaxed_structures/qmof-4d203e9.cif new file mode 100644 index 0000000000000000000000000000000000000000..4d6566911374e57915ce227e33dfcf670fdc06e7 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4d203e9.cif @@ -0,0 +1,183 @@ +# generated using pymatgen +data_Cu3H10C12(IN2)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.70966652 +_cell_length_b 15.23816384 +_cell_length_c 17.48886993 +_cell_angle_alpha 90.00021501 +_cell_angle_beta 89.99992271 +_cell_angle_gamma 90.00011488 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cu3H10C12(IN2)3 +_chemical_formula_sum 'Cu12 H40 C48 I12 N24' +_cell_volume 1788.11448757 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.74482393 0.01030306 0.75000028 1 0 0.194773 0 2.223083 0 0 0.121599 0 2.716003 0 0 0.148658 0 2.647131 0 0 0.138543 0.103492 0 2.762722 0 +Cu Cu1 1 0.24482349 0.48969679 0.24999975 1 0 0.194751 0 2.223079 0 0 0.121588 0 2.715984 0 0 0.148634 0 2.6471 0 0 0.13853 0.103483 0 2.762679 0 +Cu Cu2 1 0.25517385 0.98969667 0.24999999 1 0 0.194754 0 2.223102 0 0 0.121592 0 2.716003 0 0 0.14864 0 2.647126 0 0 0.138542 0.10348 0 2.76272 0 +Cu Cu3 1 0.75517578 0.51030294 0.74999881 1 0 0.194769 0 2.223114 0 0 0.121604 0 2.716011 0 0 0.148647 0 2.647133 0 0 0.138544 0.103505 0 2.762713 0 +Cu Cu4 1 0.79979136 0.13331966 0.65153499 1 0 0.330852 0 2.051626 0 0 0.229919 0 2.531273 0 0 0.233729 0 2.482764 0 0 0.377825 0.23116 0 2.561639 0 +Cu Cu5 1 0.29978850 0.36668352 0.34846673 1 0 0.330818 0 2.051647 0 0 0.229894 0 2.53127 0 0 0.233702 0 2.482754 0 0 0.377786 0.231125 0 2.561564 0 +Cu Cu6 1 0.20021128 0.86668226 0.15153432 1 0 0.330826 0 2.051627 0 0 0.229907 0 2.531238 0 0 0.233717 0 2.482724 0 0 0.377789 0.231137 0 2.561547 0 +Cu Cu7 1 0.70021188 0.63331729 0.84846565 1 0 0.330833 0 2.051646 0 0 0.229909 0 2.531264 0 0 0.233719 0 2.482749 0 0 0.37781 0.231134 0 2.561627 0 +Cu Cu8 1 0.20020940 0.86668072 0.34846585 1 0 0.330837 0 2.051617 0 0 0.229908 0 2.531265 0 0 0.233719 0 2.482755 0 0 0.377797 0.231157 0 2.56151 0 +Cu Cu9 1 0.70021078 0.63331949 0.65153354 1 0 0.330795 0 2.051672 0 0 0.229855 0 2.531294 0 0 0.233667 0 2.48278 0 0 0.3778 0.231086 0 2.561622 0 +Cu Cu10 1 0.79978799 0.13331877 0.84846709 1 0 0.330832 0 2.051636 0 0 0.229905 0 2.531259 0 0 0.233717 0 2.482751 0 0 0.377794 0.231143 0 2.561521 0 +Cu Cu11 1 0.29979336 0.36668047 0.15153348 1 0 0.330837 0 2.051616 0 0 0.229943 0 2.531239 0 0 0.233751 0 2.482723 0 0 0.377829 0.231169 0 2.56154 0 +H H12 1 0.38837061 0.20153982 0.42945166 1 0 0.076527 0 0.968996 0 0 0.082123 0 1.041133 0 0 0.085786 0 1.038012 0 0 0.09682 0.079359 0 1.043555 0 +H H13 1 0.88836708 0.29846541 0.57054773 1 0 0.076521 0 0.968964 0 0 0.082132 0 1.041075 0 0 0.085796 0 1.037954 0 0 0.09678 0.079362 0 1.043514 0 +H H14 1 0.61163242 0.79845937 0.92945116 1 0 0.076523 0 0.968948 0 0 0.082107 0 1.041095 0 0 0.08577 0 1.037976 0 0 0.096821 0.079343 0 1.043522 0 +H H15 1 0.11162992 0.70154011 0.07054770 1 0 0.076558 0 0.968943 0 0 0.082152 0 1.041085 0 0 0.085816 0 1.037965 0 0 0.096825 0.079387 0 1.043507 0 +H H16 1 0.61163015 0.79846253 0.57054632 1 0 0.076503 0 0.968984 0 0 0.082117 0 1.041111 0 0 0.085781 0 1.037991 0 0 0.09682 0.079352 0 1.043537 0 +H H17 1 0.11162325 0.70153825 0.42945197 1 0 0.076581 0 0.969005 0 0 0.082182 0 1.041141 0 0 0.085847 0 1.038018 0 0 0.09682 0.079416 0 1.043561 0 +H H18 1 0.38837431 0.20153445 0.07054740 1 0 0.076469 0 0.969 0 0 0.082096 0 1.041124 0 0 0.085758 0 1.038006 0 0 0.096795 0.079333 0 1.043549 0 +H H19 1 0.88837084 0.29846225 0.92945314 1 0 0.07653 0 0.968946 0 0 0.082132 0 1.041091 0 0 0.085794 0 1.037971 0 0 0.096825 0.079364 0 1.043511 0 +H H20 1 0.43025608 0.15420175 0.56450718 1 0 0.110229 0 0.969563 0 0 0.114334 0 1.041519 0 0 0.119048 0 1.038506 0 0 0.095716 0.110817 0 1.043944 0 +H H21 1 0.93025776 0.34580155 0.43549162 1 0 0.110179 0 0.969562 0 0 0.114266 0 1.041571 0 0 0.118984 0 1.03853 0 0 0.095663 0.110761 0 1.043958 0 +H H22 1 0.56973946 0.84579718 0.06450685 1 0 0.11024 0 0.969577 0 0 0.114326 0 1.041564 0 0 0.119044 0 1.038537 0 0 0.0957 0.11081 0 1.04398 0 +H H23 1 0.06973779 0.65420291 0.93549260 1 0 0.110261 0 0.969571 0 0 0.114331 0 1.041576 0 0 0.119054 0 1.038533 0 0 0.09569 0.110816 0 1.043992 0 +H H24 1 0.56974022 0.84579798 0.43549137 1 0 0.110209 0 0.969543 0 0 0.114297 0 1.041536 0 0 0.119021 0 1.03849 0 0 0.095684 0.110784 0 1.043939 0 +H H25 1 0.06974002 0.65419949 0.56450751 1 0 0.110206 0 0.9695 0 0 0.114292 0 1.041503 0 0 0.119008 0 1.03848 0 0 0.095683 0.110782 0 1.043904 0 +H H26 1 0.43025981 0.15420058 0.93549056 1 0 0.110169 0 0.969599 0 0 0.114263 0 1.041589 0 0 0.118977 0 1.038564 0 0 0.095669 0.110755 0 1.043984 0 +H H27 1 0.93026297 0.34579813 0.06450881 1 0 0.110219 0 0.969541 0 0 0.114305 0 1.041523 0 0 0.119024 0 1.038499 0 0 0.095676 0.110791 0 1.043937 0 +H H28 1 0.42206391 0.42947455 0.62795770 1 0 0.103132 0 0.979631 0 0 0.108245 0 1.05156 0 0 0.112634 0 1.048165 0 0 0.093478 0.104834 0 1.054482 0 +H H29 1 0.92205121 0.07052743 0.37204281 1 0 0.103119 0 0.979667 0 0 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-0.365158 -0.191894 0 3.65723 0 +N N129 1 0.87416345 0.16474845 0.54566026 1 0 -0.273337 0 3.370462 0 0 -0.197336 0 3.661035 0 0 -0.206884 0 3.667367 0 0 -0.365186 -0.191989 0 3.657191 0 +N N130 1 0.62583546 0.66474450 0.95433934 1 0 -0.273267 0 3.370536 0 0 -0.19725 0 3.661093 0 0 -0.206799 0 3.667418 0 0 -0.365174 -0.191896 0 3.65722 0 +N N131 1 0.12583664 0.83525433 0.04566009 1 0 -0.27327 0 3.370521 0 0 -0.197229 0 3.661086 0 0 -0.206777 0 3.667414 0 0 -0.365156 -0.19187 0 3.657185 0 +N N132 1 0.62583627 0.66474756 0.54565999 1 0 -0.273185 0 3.370651 0 0 -0.197163 0 3.661217 0 0 -0.206713 0 3.66755 0 0 -0.365142 -0.191812 0 3.657334 0 +N N133 1 0.12582987 0.83525521 0.45434001 1 0 -0.273275 0 3.370629 0 0 -0.1972 0 3.661122 0 0 -0.206748 0 3.667452 0 0 -0.365129 -0.191847 0 3.657214 0 +N N134 1 0.37416530 0.33524866 0.04566150 1 0 -0.273203 0 3.370516 0 0 -0.197203 0 3.661119 0 0 -0.20675 0 3.667449 0 0 -0.36516 -0.191851 0 3.657218 0 +N N135 1 0.87416562 0.16474671 0.95434018 1 0 -0.273274 0 3.370553 0 0 -0.197244 0 3.661122 0 0 -0.206793 0 3.667456 0 0 -0.365146 -0.191892 0 3.657212 0 diff --git a/qmof_database/relaxed_structures/qmof-4f9ba78.cif b/qmof_database/relaxed_structures/qmof-4f9ba78.cif new file mode 100644 index 0000000000000000000000000000000000000000..82c5e70a5dd559af1146eaa02278a19867eb52ce --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-4f9ba78.cif @@ -0,0 +1,129 @@ +# generated using pymatgen +data_ZnH12C18(N3O2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.57811781 +_cell_length_b 9.07366708 +_cell_length_c 15.48453953 +_cell_angle_alpha 89.52425981 +_cell_angle_beta 83.27312876 +_cell_angle_gamma 84.11730823 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH12C18(N3O2)2 +_chemical_formula_sum 'Zn2 H24 C36 N12 O8' +_cell_volume 1051.83162703 +_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 0.08863127 0.36828683 0.24273673 1 0 1.000352 0 1.87675 0 0 0.806055 0 2.359293 0 0 0.853769 0 2.30286 0 0 0.701174 0.77281 0 2.398079 0 +Zn Zn1 1 0.91137591 0.63171317 0.75726261 1 0 1.000475 0 1.876729 0 0 0.806204 0 2.359272 0 0 0.853917 0 2.302838 0 0 0.70119 0.772956 0 2.398072 0 +H H2 1 0.10880156 0.74060625 0.95461069 1 0 0.114265 0 0.934334 0 0 0.123463 0 0.99589 0 0 0.126792 0 0.993701 0 0 0.114638 0.121022 0 0.997625 0 +H H3 1 0.89117793 0.25938082 0.04539387 1 0 0.114171 0 0.934327 0 0 0.123434 0 0.995807 0 0 0.126769 0 0.993609 0 0 0.114653 0.120992 0 0.997542 0 +H H4 1 0.84632956 0.05824296 0.14804063 1 0 0.10663 0 0.976391 0 0 0.112565 0 1.043622 0 0 0.11498 0 1.043419 0 0 0.108605 0.11077 0 1.043937 0 +H H5 1 0.15366303 0.94174615 0.85196367 1 0 0.106592 0 0.976271 0 0 0.112517 0 1.043538 0 0 0.114934 0 1.043329 0 0 0.108574 0.110732 0 1.043836 0 +H H6 1 0.17201756 0.60522745 0.08425151 1 0 0.12171 0 0.904422 0 0 0.135651 0 0.956306 0 0 0.138545 0 0.952831 0 0 0.15624 0.133468 0 0.958881 0 +H H7 1 0.82798145 0.39476933 0.91576392 1 0 0.121802 0 0.904514 0 0 0.135679 0 0.956446 0 0 0.138578 0 0.952968 0 0 0.156244 0.133498 0 0.95903 0 +H H8 1 0.70171897 0.85580956 0.19838276 1 0 0.108237 0 0.929722 0 0 0.118195 0 0.989993 0 0 0.120417 0 0.987839 0 0 0.14548 0.116571 0 0.991535 0 +H H9 1 0.29827278 0.14418843 0.80162347 1 0 0.108252 0 0.929819 0 0 0.118235 0 0.990033 0 0 0.120461 0 0.987876 0 0 0.145492 0.116603 0 0.991573 0 +H H10 1 0.43129524 0.96273295 0.34865638 1 0 0.117 0 0.933281 0 0 0.130687 0 0.986309 0 0 0.133697 0 0.984535 0 0 0.116218 0.128424 0 0.987756 0 +H H11 1 0.56871927 0.03727471 0.65134563 1 0 0.117124 0 0.933302 0 0 0.13074 0 0.98639 0 0 0.133744 0 0.984626 0 0 0.116244 0.128475 0 0.987833 0 +H H12 1 0.71208796 0.17974485 0.53062381 1 0 0.11824 0 0.92576 0 0 0.133007 0 0.974521 0 0 0.135186 0 0.974543 0 0 0.121137 0.131407 0 0.974642 0 +H H13 1 0.28793231 0.82025831 0.46937718 1 0 0.118204 0 0.92588 0 0 0.133073 0 0.974548 0 0 0.135246 0 0.974568 0 0 0.121186 0.131473 0 0.974665 0 +H H14 1 0.92635494 0.19502952 0.40892129 1 0 0.13857 0 0.952123 0 0 0.146483 0 1.012037 0 0 0.150571 0 1.006603 0 0 0.150822 0.143453 0 1.015958 0 +H H15 1 0.07365776 0.80498148 0.59107825 1 0 0.138572 0 0.952053 0 0 0.146315 0 1.012186 0 0 0.150403 0 1.006753 0 0 0.15078 0.143283 0 1.016111 0 +H H16 1 0.47768957 0.17498970 0.26861257 1 0 0.120278 0 0.978364 0 0 0.126178 0 1.043516 0 0 0.128852 0 1.041281 0 0 0.13973 0.124183 0 1.045172 0 +H H17 1 0.52232147 0.82501247 0.73138842 1 0 0.120283 0 0.978332 0 0 0.126149 0 1.04353 0 0 0.128825 0 1.041292 0 0 0.139686 0.12415 0 1.04519 0 +H H18 1 0.41634803 0.27071030 0.98503307 1 0 0.099157 0 0.939234 0 0 0.109203 0 0.997238 0 0 0.113206 0 0.99451 0 0 0.101438 0.106296 0 0.999298 0 +H H19 1 0.58363020 0.72926130 0.01496716 1 0 0.09912 0 0.939271 0 0 0.109107 0 0.997335 0 0 0.113111 0 0.994609 0 0 0.101422 0.10621 0 0.999394 0 +H H20 1 0.60350888 0.12484489 0.86254866 1 0 0.097409 0 0.947791 0 0 0.106136 0 1.009322 0 0 0.110278 0 1.006336 0 0 0.100763 0.103134 0 1.011543 0 +H H21 1 0.39645419 0.87512910 0.13744680 1 0 0.097418 0 0.947675 0 0 0.106094 0 1.009256 0 0 0.110241 0 1.006269 0 0 0.100713 0.103093 0 1.011483 0 +H H22 1 0.23797261 0.38210217 0.57058837 1 0 0.099957 0 0.949723 0 0 0.105927 0 1.015486 0 0 0.110384 0 1.012091 0 0 0.098352 0.102717 0 1.017988 0 +H H23 1 0.76205175 0.61791642 0.42939416 1 0 0.099768 0 0.949865 0 0 0.105761 0 1.015613 0 0 0.110218 0 1.012218 0 0 0.098213 0.102553 0 1.018106 0 +H H24 1 0.45894238 0.47072765 0.66084425 1 0 0.099419 0 0.964882 0 0 0.102896 0 1.037315 0 0 0.107029 0 1.034191 0 0 0.095109 0.099922 0 1.039638 0 +H H25 1 0.54108324 0.52929315 0.33914140 1 0 0.0994 0 0.964951 0 0 0.10293 0 1.037343 0 0 0.107069 0 1.034208 0 0 0.095159 0.099951 0 1.039674 0 +C C26 1 0.97480663 0.88624797 0.05857862 1 0 0.17391 0 3.780286 0 0 0.162718 0 4.034299 0 0 0.166855 0 4.058211 0 0 0.098449 0.159912 0 4.018188 0 +C C27 1 0.02518050 0.11374343 0.94142798 1 0 0.173664 0 3.780522 0 0 0.162467 0 4.034602 0 0 0.166592 0 4.058525 0 0 0.098394 0.159658 0 4.018486 0 +C C28 1 0.06347177 0.85377402 0.97571430 1 0 -0.113635 0 3.728347 0 0 -0.138649 0 3.989269 0 0 -0.141823 0 4.010445 0 0 -0.077895 -0.136479 0 3.974928 0 +C C29 1 0.93651410 0.14621519 0.02428916 1 0 -0.113484 0 3.728383 0 0 -0.138535 0 3.989339 0 0 -0.141707 0 4.010512 0 0 -0.077972 -0.136363 0 3.975003 0 +C C30 1 0.91146004 0.03156587 0.08292005 1 0 -0.113055 0 3.721331 0 0 -0.134865 0 3.977532 0 0 -0.138367 0 3.999867 0 0 -0.079533 -0.132459 0 3.962501 0 +C C31 1 0.08852852 0.96842330 0.91708387 1 0 -0.113036 0 3.721245 0 0 -0.134744 0 3.977227 0 0 -0.13824 0 3.999555 0 0 -0.079557 -0.13234 0 3.962178 0 +C C32 1 0.05030575 0.63996552 0.12618233 1 0 0.1699 0 3.609879 0 0 0.105337 0 3.866021 0 0 0.118716 0 3.877563 0 0 0.171319 0.096621 0 3.858141 0 +C C33 1 0.94968227 0.36003250 0.87382933 1 0 0.169628 0 3.609627 0 0 0.105137 0 3.86575 0 0 0.118506 0 3.877296 0 0 0.171207 0.096411 0 3.857889 0 +C C34 1 0.81021485 0.76820522 0.18672504 1 0 0.143917 0 3.645989 0 0 0.089201 0 3.915727 0 0 0.099403 0 3.928363 0 0 0.159893 0.082529 0 3.90715 0 +C C35 1 0.18977697 0.23179276 0.81328248 1 0 0.14358 0 3.64589 0 0 0.088907 0 3.915594 0 0 0.099097 0 3.92824 0 0 0.159748 0.082243 0 3.907 0 +C C36 1 0.58332490 0.07702972 0.43247226 1 0 0.181013 0 3.770413 0 0 0.170447 0 4.022663 0 0 0.174725 0 4.046683 0 0 0.102821 0.167512 0 4.006461 0 +C C37 1 0.41669395 0.92297457 0.56752948 1 0 0.181119 0 3.770113 0 0 0.170294 0 4.022732 0 0 0.174568 0 4.046751 0 0 0.102802 0.167371 0 4.006513 0 +C C38 1 0.46136900 0.97898730 0.41486013 1 0 -0.10784 0 3.707435 0 0 -0.130072 0 3.957123 0 0 -0.132842 0 3.977405 0 0 -0.073486 -0.1281 0 3.943407 0 +C C39 1 0.53864663 0.02102145 0.58513986 1 0 -0.108131 0 3.707545 0 0 -0.130247 0 3.957288 0 0 -0.133013 0 3.977582 0 0 -0.073611 -0.12827 0 3.943561 0 +C C40 1 0.62178931 0.09906496 0.51717929 1 0 -0.107326 0 3.713953 0 0 -0.128558 0 3.963187 0 0 -0.131683 0 3.984828 0 0 -0.071763 -0.126437 0 3.948586 0 +C C41 1 0.37822785 0.90094156 0.48281996 1 0 -0.107461 0 3.714014 0 0 -0.128766 0 3.963455 0 0 -0.131876 0 3.985082 0 0 -0.071882 -0.126642 0 3.948849 0 +C C42 1 0.83507868 0.20486410 0.35951362 1 0 0.179181 0 3.60089 0 0 0.111628 0 3.861876 0 0 0.12636 0 3.872153 0 0 0.173977 0.102065 0 3.854785 0 +C C43 1 0.16493167 0.79514361 0.64048545 1 0 0.179181 0 3.600862 0 0 0.111765 0 3.861854 0 0 0.126494 0 3.872134 0 0 0.173944 0.1022 0 3.854765 0 +C C44 1 0.60836846 0.19679265 0.28517686 1 0 0.14714 0 3.613769 0 0 0.08969 0 3.892083 0 0 0.100318 0 3.903615 0 0 0.155345 0.082748 0 3.88429 0 +C C45 1 0.39164251 0.80320952 0.71482284 1 0 0.146973 0 3.613952 0 0 0.089608 0 3.892165 0 0 0.100235 0 3.903698 0 0 0.155348 0.082672 0 3.884369 0 +C C46 1 0.39651970 0.08057786 0.06812513 1 0 -0.048884 0 3.752911 0 0 -0.024716 0 3.98043 0 0 -0.031041 0 4.00395 0 0 -0.018226 -0.020588 0 3.964502 0 +C C47 1 0.60344087 0.91939616 0.93187373 1 0 -0.048876 0 3.752882 0 0 -0.024656 0 3.98034 0 0 -0.030982 0 4.003873 0 0 -0.018052 -0.020539 0 3.964412 0 +C C48 1 0.45378121 0.15209926 0.99083427 1 0 -0.079727 0 3.753762 0 0 -0.10328 0 4.005982 0 0 -0.104245 0 4.026382 0 0 -0.090174 -0.102487 0 3.992055 0 +C C49 1 0.54617782 0.84787811 0.00916726 1 0 -0.079503 0 3.75397 0 0 -0.103027 0 4.006132 0 0 -0.103987 0 4.026537 0 0 -0.090131 -0.102242 0 3.992223 0 +C C50 1 0.55648585 0.07188101 0.92325097 1 0 -0.096189 0 3.771459 0 0 -0.119585 0 4.026592 0 0 -0.121467 0 4.048107 0 0 -0.092112 -0.118145 0 4.011869 0 +C C51 1 0.44347015 0.92809860 0.07674817 1 0 -0.096316 0 3.771561 0 0 -0.119612 0 4.02664 0 0 -0.121511 0 4.048171 0 0 -0.09207 -0.118177 0 4.011933 0 +C C52 1 0.28660876 0.16420454 0.14210477 1 0 0.624471 0 3.939957 0 0 0.579476 0 4.226763 0 0 0.612718 0 4.220606 0 0 0.192418 0.556984 0 4.230067 0 +C C53 1 0.71337681 0.83578467 0.85789290 1 0 0.624368 0 3.940543 0 0 0.579387 0 4.227325 0 0 0.612613 0 4.2212 0 0 0.192411 0.556927 0 4.230584 0 +C C54 1 0.37556292 0.45048557 0.44962810 1 0 -0.065098 0 3.756846 0 0 -0.042776 0 3.988916 0 0 -0.049531 0 4.012128 0 0 -0.023951 -0.038305 0 3.973192 0 +C C55 1 0.62445615 0.54953530 0.55035994 1 0 -0.065206 0 3.756295 0 0 -0.042911 0 3.988481 0 0 -0.049662 0 4.011688 0 0 -0.024128 -0.038438 0 3.972758 0 +C C56 1 0.35308419 0.43406981 0.54028308 1 0 -0.080627 0 3.753316 0 0 -0.1027 0 4.005851 0 0 -0.104359 0 4.026979 0 0 -0.091128 -0.101424 0 3.991413 0 +C C57 1 0.64693578 0.56595327 0.45970102 1 0 -0.080248 0 3.752793 0 0 -0.102317 0 4.005285 0 0 -0.103983 0 4.026427 0 0 -0.090816 -0.101047 0 3.990845 0 +C C58 1 0.47676218 0.48290102 0.59038974 1 0 -0.089776 0 3.754298 0 0 -0.114967 0 4.011759 0 0 -0.116121 0 4.032709 0 0 -0.096929 -0.114043 0 3.997407 0 +C C59 1 0.52325767 0.51712317 0.40959436 1 0 -0.089821 0 3.754397 0 0 -0.11507 0 4.011801 0 0 -0.116232 0 4.032763 0 0 -0.097073 -0.114156 0 3.997485 0 +C C60 1 0.24414499 0.39183634 0.39668419 1 0 0.643276 0 3.92928 0 0 0.59663 0 4.221282 0 0 0.630575 0 4.213638 0 0 0.196729 0.573566 0 4.225679 0 +C C61 1 0.75588425 0.60818884 0.60330313 1 0 0.643473 0 3.929207 0 0 0.59682 0 4.221228 0 0 0.630761 0 4.213582 0 0 0.19692 0.573763 0 4.22562 0 +N N62 1 0.98014567 0.56443136 0.19252626 1 0 -0.23873 0 3.213608 0 0 -0.169894 0 3.517907 0 0 -0.184984 0 3.528767 0 0 -0.227669 -0.159813 0 3.510593 0 +N N63 1 0.01984564 0.43557327 0.80748513 1 0 -0.238854 0 3.213651 0 0 -0.170006 0 3.517935 0 0 -0.185095 0 3.528796 0 0 -0.227623 -0.15993 0 3.510636 0 +N N64 1 0.82792067 0.64470038 0.23124346 1 0 -0.189202 0 2.896118 0 0 -0.174796 0 3.169192 0 0 -0.181374 0 3.182952 0 0 -0.207649 -0.17038 0 3.159949 0 +N N65 1 0.17207203 0.35530312 0.76876655 1 0 -0.189044 0 2.896122 0 0 -0.174681 0 3.169193 0 0 -0.181253 0 3.182954 0 0 -0.207624 -0.170273 0 3.159948 0 +N N66 1 0.94677913 0.77086546 0.11975240 1 0 -0.106878 0 3.577452 0 0 -0.018034 0 3.795082 0 0 -0.033599 0 3.818278 0 0 -0.209525 -0.007777 0 3.779232 0 +N N67 1 0.05321302 0.22913031 0.88025705 1 0 -0.106303 0 3.576821 0 0 -0.017518 0 3.794451 0 0 -0.033074 0 3.817655 0 0 -0.209362 -0.00726 0 3.77859 0 +N N68 1 0.86939662 0.27124301 0.28418088 1 0 -0.262602 0 3.274155 0 0 -0.186144 0 3.58839 0 0 -0.203986 0 3.599241 0 0 -0.243125 -0.174231 0 3.581007 0 +N N69 1 0.13060717 0.72876368 0.71581800 1 0 -0.262608 0 3.274016 0 0 -0.186171 0 3.588269 0 0 -0.20401 0 3.599115 0 0 -0.243114 -0.174257 0 3.580889 0 +N N70 1 0.72706726 0.26694084 0.23646057 1 0 -0.223057 0 2.902985 0 0 -0.210007 0 3.185563 0 0 -0.215979 0 3.197782 0 0 -0.229746 -0.206015 0 3.177378 0 +N N71 1 0.27294383 0.73306023 0.76353914 1 0 -0.223026 0 2.90296 0 0 -0.210017 0 3.185546 0 0 -0.215989 0 3.197765 0 0 -0.229754 -0.206027 0 3.177359 0 +N N72 1 0.67095816 0.15515386 0.36278424 1 0 -0.116627 0 3.58166 0 0 -0.027985 0 3.802195 0 0 -0.044676 0 3.82637 0 0 -0.212379 -0.016968 0 3.785656 0 +N N73 1 0.32904944 0.84485610 0.63721759 1 0 -0.116505 0 3.581551 0 0 -0.027779 0 3.802053 0 0 -0.04447 0 3.826231 0 0 -0.212263 -0.016773 0 3.78551 0 +O O74 1 0.26344460 0.10363263 0.21553610 1 0 -0.628267 0 1.905809 0 0 -0.584137 0 2.126612 0 0 -0.606781 0 2.116772 0 0 -0.333216 -0.568248 0 2.132845 0 +O O75 1 0.73654594 0.89635098 0.78446902 1 0 -0.628109 0 1.906315 0 0 -0.583994 0 2.12713 0 0 -0.606629 0 2.117297 0 0 -0.333171 -0.568114 0 2.133343 0 +O O76 1 0.22058169 0.29774884 0.12668287 1 0 -0.650637 0 1.996181 0 0 -0.583054 0 2.253206 0 0 -0.611674 0 2.239853 0 0 -0.341023 -0.56293 0 2.261578 0 +O O77 1 0.77941367 0.70223692 0.87331673 1 0 -0.650762 0 1.996229 0 0 -0.583185 0 2.253226 0 0 -0.611806 0 2.239891 0 0 -0.341128 -0.56307 0 2.261591 0 +O O78 1 0.25224111 0.43868943 0.31652102 1 0 -0.666343 0 2.051547 0 0 -0.590708 0 2.32149 0 0 -0.619867 0 2.304528 0 0 -0.349091 -0.570247 0 2.332421 0 +O O79 1 0.74776950 0.56132380 0.68346831 1 0 -0.666606 0 2.050937 0 0 -0.59099 0 2.320881 0 0 -0.62015 0 2.303915 0 0 -0.349254 -0.570533 0 2.331817 0 +O O80 1 0.14034365 0.30284985 0.42963533 1 0 -0.619449 0 1.909332 0 0 -0.576596 0 2.12207 0 0 -0.598924 0 2.112843 0 0 -0.331928 -0.56097 0 2.127937 0 +O O81 1 0.85967643 0.69715220 0.57035987 1 0 -0.619351 0 1.910155 0 0 -0.576448 0 2.122934 0 0 -0.598769 0 2.113707 0 0 -0.331853 -0.560832 0 2.128802 0 diff --git a/qmof_database/relaxed_structures/qmof-52c894b.cif b/qmof_database/relaxed_structures/qmof-52c894b.cif new file mode 100644 index 0000000000000000000000000000000000000000..85845b85e5c75857713fdeb666ab7ee3a2399440 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-52c894b.cif @@ -0,0 +1,159 @@ +# generated using pymatgen +data_ZnH25C20SN2ClO6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.69420866 +_cell_length_b 11.39526417 +_cell_length_c 11.53278905 +_cell_angle_alpha 95.89766131 +_cell_angle_beta 90.00315592 +_cell_angle_gamma 115.19033486 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH25C20SN2ClO6 +_chemical_formula_sum 'Zn2 H50 C40 S2 N4 Cl2 O12' +_cell_volume 1145.38582260 +_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 0.30454889 0.44160908 0.65026338 1 0 1.043289 0 1.912662 0 0 0.864835 0 2.405515 0 0 0.90753 0 2.349802 0 0 0.643845 0.834447 0 2.444229 0 +Zn Zn1 1 0.86306680 0.55848092 0.34963726 1 0 1.0429 0 1.912281 0 0 0.864875 0 2.404759 0 0 0.907535 0 2.349079 0 0 0.644041 0.834475 0 2.443441 0 +H H2 1 0.31465307 0.00833311 0.65798600 1 0 0.13194 0 0.947824 0 0 0.137692 0 1.010062 0 0 0.142575 0 1.006934 0 0 0.115222 0.135602 0 1.01023 0 +H H3 1 0.30642387 0.99192587 0.34191800 1 0 0.132082 0 0.948917 0 0 0.138496 0 1.010271 0 0 0.143354 0 1.007179 0 0 0.115302 0.136406 0 1.010443 0 +H H4 1 0.40915498 0.24818642 0.65584684 1 0 0.085958 0 0.96418 0 0 0.094097 0 1.028744 0 0 0.097363 0 1.024502 0 0 0.116636 0.091345 0 1.032293 0 +H H5 1 0.16113616 0.75205235 0.34389701 1 0 0.086388 0 0.963395 0 0 0.093955 0 1.028582 0 0 0.097116 0 1.024429 0 0 0.116442 0.091279 0 1.032058 0 +H H6 1 0.98823187 0.33689412 0.63757164 1 0 0.108628 0 0.967397 0 0 0.1186 0 1.029996 0 0 0.121502 0 1.028057 0 0 0.107312 0.116169 0 1.032063 0 +H H7 1 0.65141280 0.66294371 0.36215164 1 0 0.108116 0 0.967284 0 0 0.117958 0 1.030298 0 0 0.120845 0 1.028389 0 0 0.107206 0.115566 0 1.032301 0 +H H8 1 0.70811946 0.20899777 0.63668154 1 0 0.133304 0 0.935658 0 0 0.144728 0 0.990906 0 0 0.148375 0 0.988418 0 0 0.114486 0.141988 0 0.992793 0 +H H9 1 0.49894728 0.79055530 0.36320331 1 0 0.133484 0 0.9356 0 0 0.144831 0 0.99099 0 0 0.148361 0 0.988652 0 0 0.114435 0.142149 0 0.99281 0 +H H10 1 0.76400088 0.85497063 0.65005067 1 0 0.122156 0 0.985121 0 0 0.130388 0 1.053412 0 0 0.133694 0 1.051814 0 0 0.106266 0.127615 0 1.055572 0 +H H11 1 0.90881547 0.14493795 0.35013659 1 0 0.121183 0 0.985568 0 0 0.129738 0 1.053598 0 0 0.132966 0 1.052182 0 0 0.106074 0.127049 0 1.055634 0 +H H12 1 0.52256483 0.77097087 0.58558703 1 0 0.094327 0 0.944133 0 0 0.110638 0 1.010679 0 0 0.110461 0 1.011499 0 0 0.097972 0.110642 0 1.01039 0 +H H13 1 0.75142405 0.22882912 0.41439444 1 0 0.094122 0 0.944347 0 0 0.110339 0 1.010922 0 0 0.110155 0 1.011781 0 0 0.097943 0.110331 0 1.010636 0 +H H14 1 0.37399597 0.79813527 0.65898601 1 0 0.11381 0 0.963159 0 0 0.127678 0 1.029339 0 0 0.128986 0 1.028162 0 0 0.103534 0.126374 0 1.030716 0 +H H15 1 0.57556043 0.20150670 0.34104831 1 0 0.113918 0 0.963282 0 0 0.127488 0 1.029668 0 0 0.128781 0 1.028513 0 0 0.103667 0.126182 0 1.031038 0 +H H16 1 0.53660789 0.80760766 0.74123845 1 0 0.075712 0 0.954093 0 0 0.089772 0 1.02568 0 0 0.089949 0 1.025352 0 0 0.086135 0.089688 0 1.026049 0 +H H17 1 0.72867716 0.19204862 0.25875958 1 0 0.075538 0 0.954259 0 0 0.089443 0 1.026025 0 0 0.089657 0 1.025651 0 0 0.0862 0.089338 0 1.026413 0 +H H18 1 0.92232307 0.77687888 0.59878415 1 0 0.060303 0 0.951443 0 0 0.069169 0 1.018238 0 0 0.070169 0 1.017498 0 0 0.112372 0.068355 0 1.019022 0 +H H19 1 0.14559490 0.22329557 0.40133856 1 0 0.060748 0 0.950565 0 0 0.069182 0 1.017197 0 0 0.070179 0 1.016325 0 0 0.112297 0.068342 0 1.018031 0 +H H20 1 0.09466014 0.71077150 0.57046817 1 0 0.370282 0 0.917625 0 0 0.344662 0 0.992617 0 0 0.354221 0 0.981719 0 0 0.296218 0.338028 0 1.000072 0 +H H21 1 0.38410328 0.28942419 0.42958656 1 0 0.370252 0 0.917888 0 0 0.34451 0 0.993302 0 0 0.35407 0 0.982371 0 0 0.296075 0.337857 0 1.000794 0 +H H22 1 0.88406491 0.83241282 0.80606598 1 0 0.062509 0 0.931187 0 0 0.074335 0 0.993421 0 0 0.074525 0 0.994415 0 0 0.115972 0.073764 0 0.993283 0 +H H23 1 0.05166758 0.16756494 0.19406595 1 0 0.06229 0 0.930321 0 0 0.074452 0 0.992592 0 0 0.075076 0 0.993365 0 0 0.116013 0.073873 0 0.992449 0 +H H24 1 0.20119389 0.84951345 0.84379833 1 0 0.098802 0 0.920193 0 0 0.118587 0 0.972264 0 0 0.119994 0 0.972339 0 0 0.102523 0.117471 0 0.972392 0 +H H25 1 0.35165772 0.15046079 0.15635292 1 0 0.099002 0 0.920365 0 0 0.118439 0 0.973064 0 0 0.119795 0 0.973096 0 0 0.102394 0.117326 0 0.973182 0 +H H26 1 0.10647581 0.93346517 0.92287629 1 0 0.07679 0 0.961763 0 0 0.090779 0 1.031514 0 0 0.091898 0 1.031766 0 0 0.091539 0.089966 0 1.031509 0 +H H27 1 0.17295402 0.06654665 0.07724374 1 0 0.076434 0 0.961947 0 0 0.090828 0 1.031396 0 0 0.091868 0 1.031621 0 0 0.091511 0.090007 0 1.031404 0 +H H28 1 0.11783745 0.77436952 0.04817140 1 0 0.058969 0 0.910883 0 0 0.075503 0 0.961963 0 0 0.075893 0 0.963018 0 0 0.099365 0.075115 0 0.961205 0 +H H29 1 0.34358504 0.22555047 0.95193757 1 0 0.058751 0 0.910094 0 0 0.075575 0 0.960479 0 0 0.075924 0 0.961567 0 0 0.099402 0.075194 0 0.959737 0 +H H30 1 0.85118510 0.62796017 0.06390972 1 0 0.071464 0 0.961819 0 0 0.08288 0 1.026127 0 0 0.083445 0 1.026623 0 0 0.089736 0.082228 0 1.026069 0 +H H31 1 0.22342716 0.37193499 0.93607580 1 0 0.071926 0 0.961591 0 0 0.082957 0 1.02613 0 0 0.083548 0 1.026609 0 0 0.089868 0.082373 0 1.025984 0 +H H32 1 0.72143633 0.51640961 0.89060638 1 0 0.090085 0 0.902273 0 0 0.106004 0 0.958394 0 0 0.106966 0 0.958224 0 0 0.117178 0.105245 0 0.958475 0 +H H33 1 0.20521481 0.48354414 0.10932609 1 0 0.090832 0 0.901882 0 0 0.106545 0 0.958452 0 0 0.107525 0 0.958272 0 0 0.117575 0.105771 0 0.958555 0 +H H34 1 0.68485510 0.65182420 0.86914057 1 0 0.084292 0 0.97326 0 0 0.094758 0 1.042565 0 0 0.096327 0 1.041605 0 0 0.10037 0.093595 0 1.043389 0 +H H35 1 0.03310208 0.34812279 0.13074299 1 0 0.084524 0 0.97297 0 0 0.095244 0 1.042186 0 0 0.096746 0 1.041335 0 0 0.100494 0.094121 0 1.042941 0 +H H36 1 0.80146904 0.61316372 0.70798035 1 0 0.2764 0 0.91818 0 0 0.258316 0 0.980637 0 0 0.265555 0 0.975772 0 0 0.312716 0.253224 0 0.984039 0 +H H37 1 0.18833988 0.38687142 0.29199386 1 0 0.275995 0 0.918244 0 0 0.258025 0 0.980644 0 0 0.265257 0 0.975748 0 0 0.312946 0.252926 0 0.984065 0 +H H38 1 0.89155671 0.46874610 0.77587753 1 0 0.083901 0 0.915854 0 0 0.100992 0 0.972099 0 0 0.101656 0 0.972324 0 0 0.113699 0.100281 0 0.972467 0 +H H39 1 0.42301082 0.53128239 0.22420678 1 0 0.084076 0 0.915743 0 0 0.100769 0 0.972548 0 0 0.101422 0 0.97283 0 0 0.11356 0.100045 0 0.972912 0 +H H40 1 0.04755103 0.59539536 0.71788428 1 0 0.096875 0 0.96083 0 0 0.106443 0 1.026412 0 0 0.108411 0 1.025065 0 0 0.111907 0.104657 0 1.028105 0 +H H41 1 0.45225713 0.40457593 0.28213450 1 0 0.096811 0 0.96062 0 0 0.106486 0 1.026098 0 0 0.108489 0 1.024792 0 0 0.111799 0.104666 0 1.027776 0 +H H42 1 0.17726340 0.63266632 0.89778801 1 0 0.088572 0 0.952579 0 0 0.10136 0 1.017383 0 0 0.102824 0 1.017078 0 0 0.086417 0.100211 0 1.017806 0 +H H43 1 0.54484144 0.36761031 0.10222764 1 0 0.088518 0 0.953858 0 0 0.101413 0 1.018533 0 0 0.102926 0 1.018195 0 0 0.086278 0.100241 0 1.018962 0 +H H44 1 0.00991798 0.53462080 0.96641022 1 0 0.082862 0 0.943672 0 0 0.098464 0 1.00404 0 0 0.099485 0 1.004615 0 0 0.088452 0.097613 0 1.003815 0 +H H45 1 0.47522947 0.46541568 0.03358443 1 0 0.082697 0 0.943095 0 0 0.098407 0 1.003488 0 0 0.09943 0 1.004065 0 0 0.088296 0.097555 0 1.003255 0 +H H46 1 0.93903198 0.87521085 0.11781666 1 0 0.067492 0 0.971836 0 0 0.079205 0 1.037285 0 0 0.080161 0 1.039167 0 0 0.090448 0.078447 0 1.036264 0 +H H47 1 0.06390469 0.12459805 0.88233974 1 0 0.06733 0 0.972288 0 0 0.079236 0 1.037572 0 0 0.080194 0 1.039448 0 0 0.090594 0.078481 0 1.036549 0 +H H48 1 0.63640472 0.77890207 0.97183633 1 0 0.118665 0 0.988752 0 0 0.130849 0 1.051246 0 0 0.134055 0 1.049426 0 0 0.084368 0.128424 0 1.052744 0 +H H49 1 0.85759869 0.22115299 0.02799471 1 0 0.118615 0 0.989342 0 0 0.130974 0 1.051624 0 0 0.134185 0 1.049794 0 0 0.084326 0.12855 0 1.053121 0 +H H50 1 0.72513861 0.92268729 0.08312720 1 0 0.122621 0 0.973394 0 0 0.137218 0 1.029945 0 0 0.139834 0 1.02983 0 0 0.08992 0.135336 0 1.030069 0 +H H51 1 0.80249885 0.07727610 0.91677778 1 0 0.122374 0 0.973485 0 0 0.137295 0 1.029733 0 0 0.139921 0 1.029603 0 0 0.089687 0.135406 0 1.029857 0 +C C52 1 0.07834380 0.97308205 0.65835806 1 0 0.051653 0 3.653492 0 0 0.058117 0 3.895353 0 0 0.062299 0 3.91536 0 0 0.009684 0.05482 0 3.88293 0 +C C53 1 0.10530997 0.02706525 0.34175602 1 0 0.055366 0 3.649644 0 0 0.059782 0 3.89324 0 0 0.063948 0 3.913129 0 0 0.009996 0.056452 0 3.880831 0 +C C54 1 0.23339084 0.05108089 0.65882757 1 0 -0.150007 0 3.704948 0 0 -0.172095 0 3.962886 0 0 -0.178906 0 3.980006 0 0 -0.086519 -0.168946 0 3.95141 0 +C C55 1 0.18239705 0.94911728 0.34112102 1 0 -0.151645 0 3.704526 0 0 -0.173799 0 3.962857 0 0 -0.180643 0 3.980002 0 0 -0.086648 -0.170648 0 3.951415 0 +C C56 1 0.28696840 0.18587718 0.65639162 1 0 0.142122 0 3.709172 0 0 0.104601 0 3.968554 0 0 0.11541 0 3.982174 0 0 0.045994 0.098277 0 3.959266 0 +C C57 1 0.10120614 0.81429635 0.34342812 1 0 0.141099 0 3.710402 0 0 0.104032 0 3.970086 0 0 0.114936 0 3.983709 0 0 0.04552 0.097642 0 3.960779 0 +C C58 1 0.03877837 0.17083491 0.65015962 1 0 0.192845 0 3.774734 0 0 0.186191 0 4.017037 0 0 0.191243 0 4.040488 0 0 0.104697 0.183617 0 4.000321 0 +C C59 1 0.86799688 0.82919702 0.34980019 1 0 0.190654 0 3.776533 0 0 0.184922 0 4.017786 0 0 0.189962 0 4.041266 0 0 0.104352 0.18234 0 4.001052 0 +C C60 1 0.93945217 0.23228395 0.64362685 1 0 -0.12754 0 3.738799 0 0 -0.147846 0 3.994383 0 0 -0.150614 0 4.014575 0 0 -0.086971 -0.145915 0 3.98049 0 +C C61 1 0.70718202 0.76758436 0.35625833 1 0 -0.125294 0 3.738523 0 0 -0.145826 0 3.993997 0 0 -0.148581 0 4.014154 0 0 -0.08685 -0.143929 0 3.980109 0 +C C62 1 0.78418652 0.16145164 0.64292010 1 0 -0.133799 0 3.697804 0 0 -0.159083 0 3.951761 0 0 -0.161751 0 3.968858 0 0 -0.082513 -0.156022 0 3.939164 0 +C C63 1 0.62259612 0.83826800 0.35707113 1 0 -0.135163 0 3.697648 0 0 -0.160159 0 3.951856 0 0 -0.162761 0 3.968992 0 0 -0.082811 -0.157125 0 3.939214 0 +C C64 1 0.72043520 0.02438719 0.64800213 1 0 0.284264 0 3.83045 0 0 0.275734 0 4.088989 0 0 0.287732 0 4.105324 0 0 0.090872 0.266878 0 4.078276 0 +C C65 1 0.69582780 0.97538080 0.35210257 1 0 0.284608 0 3.829218 0 0 0.275688 0 4.088655 0 0 0.2877 0 4.104957 0 0 0.090894 0.266836 0 4.077961 0 +C C66 1 0.81429856 0.96061677 0.65214891 1 0 -0.267337 0 3.733616 0 0 -0.297175 0 3.990367 0 0 -0.305182 0 4.013137 0 0 -0.116107 -0.292428 0 3.977225 0 +C C67 1 0.85350722 0.03929110 0.34804596 1 0 -0.266729 0 3.731504 0 0 -0.296597 0 3.98852 0 0 -0.304616 0 4.01132 0 0 -0.116501 -0.291906 0 3.97532 0 +C C68 1 0.97514057 0.03225238 0.65405794 1 0 0.00164 0 3.775251 0 0 0.014029 0 4.008172 0 0 0.011855 0 4.033036 0 0 -0.004374 0.015001 0 3.992086 0 +C C69 1 0.94288034 0.96780764 0.34605142 1 0 0.001431 0 3.773543 0 0 0.013863 0 4.006992 0 0 0.011685 0 4.031858 0 0 -0.004225 0.014867 0 3.990888 0 +C C70 1 0.49669940 0.82656465 0.65900807 1 0 -0.086375 0 3.609524 0 0 -0.182902 0 3.873323 0 0 -0.175736 0 3.877512 0 0 -0.149806 -0.187662 0 3.870335 0 +C C71 1 0.66986732 0.17313987 0.34102199 1 0 -0.086073 0 3.608435 0 0 -0.181807 0 3.87212 0 0 -0.174674 0 3.87631 0 0 -0.150136 -0.186569 0 3.869227 0 +C C72 1 0.02160804 0.82731223 0.66083323 1 0 0.15563 0 3.641135 0 0 0.123499 0 3.895337 0 0 0.128412 0 3.904233 0 0 0.001783 0.119739 0 3.88969 0 +C C73 1 0.19439648 0.17283196 0.33930210 1 0 0.151777 0 3.644132 0 0 0.12271 0 3.895055 0 0 0.128124 0 3.903517 0 0 0.001751 0.118943 0 3.889406 0 +C C74 1 0.96629504 0.79173779 0.78372432 1 0 0.07736 0 3.456649 0 0 0.057028 0 3.689661 0 0 0.0607 0 3.703369 0 0 0.011548 0.055218 0 3.680599 0 +C C75 1 0.17461286 0.20830664 0.21638181 1 0 0.078321 0 3.455768 0 0 0.056633 0 3.689679 0 0 0.05925 0 3.703323 0 0 0.012025 0.054927 0 3.68043 0 +C C76 1 0.09215038 0.83792611 0.88071934 1 0 -0.186192 0 3.63057 0 0 -0.235884 0 3.884521 0 0 -0.23787 0 3.89694 0 0 -0.162755 -0.234623 0 3.876086 0 +C C77 1 0.25424359 0.16208659 0.11940061 1 0 -0.186504 0 3.630342 0 0 -0.236852 0 3.885231 0 0 -0.238278 0 3.897348 0 0 -0.163187 -0.235602 0 3.876784 0 +C C78 1 0.04460051 0.73559838 0.96778514 1 0 0.01217 0 3.60331 0 0 0.006101 0 3.850566 0 0 0.005729 0 3.866707 0 0 -0.082904 0.006507 0 3.839406 0 +C C79 1 0.30912661 0.26438116 0.03228569 1 0 0.012628 0 3.601642 0 0 0.007679 0 3.84715 0 0 0.007268 0 3.863242 0 0 -0.08278 0.008053 0 3.836033 0 +C C80 1 0.87617986 0.69692617 0.99788742 1 0 -0.046603 0 3.650941 0 0 -0.049795 0 3.879161 0 0 -0.05133 0 3.896621 0 0 -0.090167 -0.048831 0 3.867521 0 +C C81 1 0.17943439 0.30301214 0.00212281 1 0 -0.047168 0 3.650588 0 0 -0.050242 0 3.878747 0 0 -0.051735 0 3.896049 0 0 -0.090312 -0.049348 0 3.867224 0 +C C82 1 0.77554625 0.62229671 0.88744313 1 0 -0.021304 0 3.495422 0 0 -0.08234 0 3.743204 0 0 -0.078991 0 3.753234 0 0 -0.058588 -0.08417 0 3.736175 0 +C C83 1 0.15334569 0.37765348 0.11249857 1 0 -0.021877 0 3.4942 0 0 -0.083546 0 3.742769 0 0 -0.080236 0 3.752904 0 0 -0.058811 -0.085419 0 3.735769 0 +C C84 1 0.97078957 0.57249063 0.78995313 1 0 0.007583 0 3.48104 0 0 -0.05064 0 3.734129 0 0 -0.046961 0 3.743686 0 0 -0.063039 -0.053291 0 3.728825 0 +C C85 1 0.39842287 0.42754180 0.21009643 1 0 0.007468 0 3.480659 0 0 -0.05064 0 3.733969 0 0 -0.047127 0 3.743701 0 0 -0.062858 -0.053233 0 3.728607 0 +C C86 1 0.05748880 0.61326403 0.91000498 1 0 -0.164932 0 3.6261 0 0 -0.206589 0 3.880098 0 0 -0.208234 0 3.892829 0 0 -0.166023 -0.20532 0 3.87154 0 +C C87 1 0.44434665 0.38682956 0.09002875 1 0 -0.165092 0 3.625818 0 0 -0.207172 0 3.879564 0 0 -0.208878 0 3.892369 0 0 -0.165845 -0.205884 0 3.870989 0 +C C88 1 0.85028524 0.81108950 0.05218551 1 0 -0.030402 0 3.766663 0 0 -0.040709 0 4.022905 0 0 -0.042006 0 4.047465 0 0 -0.099068 -0.039834 0 4.006384 0 +C C89 1 0.03931885 0.18882879 0.94785352 1 0 -0.029651 0 3.764214 0 0 -0.040158 0 4.020595 0 0 -0.041477 0 4.045216 0 0 -0.098884 -0.03929 0 4.0041 0 +C C90 1 0.73166449 0.83850600 0.03390153 1 0 -0.2948 0 3.669571 0 0 -0.33442 0 3.903989 0 0 -0.339519 0 3.920881 0 0 -0.194174 -0.330773 0 3.892611 0 +C C91 1 0.89324648 0.16148414 0.96601448 1 0 -0.295119 0 3.669123 0 0 -0.335243 0 3.903469 0 0 -0.34037 0 3.920372 0 0 -0.194229 -0.331579 0 3.892087 0 +S S92 1 0.61855904 0.47788434 0.54231157 1 0 1.560418 0 5.812965 0 0 1.437968 0 6.350736 0 0 1.493271 0 6.316344 0 0 0.566834 1.399227 0 6.373528 0 +S S93 1 0.14078097 0.52237898 0.45758309 1 0 1.559697 0 5.813026 0 0 1.437344 0 6.350861 0 0 1.49268 0 6.316501 0 0 0.566523 1.398607 0 6.373623 0 +N N94 1 0.19357023 0.24432503 0.65204148 1 0 -0.390844 0 3.311235 0 0 -0.311182 0 3.597484 0 0 -0.331215 0 3.611446 0 0 -0.33652 -0.29781 0 3.586857 0 +N N95 1 0.94933283 0.75576717 0.34778683 1 0 -0.38909 0 3.311082 0 0 -0.309755 0 3.596741 0 0 -0.32976 0 3.610646 0 0 -0.335518 -0.296395 0 3.58614 0 +N N96 1 0.87376993 0.64561144 0.78380171 1 0 -0.13151 0 3.319518 0 0 -0.048895 0 3.525698 0 0 -0.062161 0 3.54345 0 0 -0.34985 -0.040009 0 3.513702 0 +N N97 1 0.22821567 0.35440188 0.21620674 1 0 -0.130932 0 3.318682 0 0 -0.047657 0 3.524618 0 0 -0.060482 0 3.542222 0 0 -0.350305 -0.03883 0 3.512604 0 +Cl Cl98 1 0.39496729 0.55168212 0.82390695 1 0 -0.575448 0 0.938226 0 0 -0.509505 0 1.209119 0 0 -0.525606 0 1.183509 0 0 -0.282884 -0.497169 0 1.226573 0 +Cl Cl99 1 0.84327541 0.44818986 0.17611388 1 0 -0.575523 0 0.938044 0 0 -0.509643 0 1.208868 0 0 -0.525778 0 1.183313 0 0 -0.282979 -0.497278 0 1.226311 0 +O O100 1 0.56620479 0.96441348 0.64752353 1 0 -0.246638 0 2.322146 0 0 -0.170126 0 2.554201 0 0 -0.189444 0 2.556756 0 0 -0.182371 -0.155873 0 2.549708 0 +O O101 1 0.60154318 0.03529130 0.35258202 1 0 -0.246504 0 2.320768 0 0 -0.170231 0 2.553052 0 0 -0.189561 0 2.555621 0 0 -0.181703 -0.156001 0 2.548574 0 +O O102 1 0.13860813 0.78868112 0.62920152 1 0 -0.552677 0 2.086451 0 0 -0.509083 0 2.315227 0 0 -0.524599 0 2.305934 0 0 -0.397116 -0.49772 0 2.321531 0 +O O103 1 0.35009002 0.21145461 0.37092372 1 0 -0.551722 0 2.087494 0 0 -0.508827 0 2.315316 0 0 -0.524392 0 2.305851 0 0 -0.397034 -0.497449 0 2.321619 0 +O O104 1 0.44600253 0.43134845 0.52640845 1 0 -0.755505 0 2.073597 0 0 -0.673954 0 2.360256 0 0 -0.698617 0 2.337617 0 0 -0.36165 -0.656112 0 2.375368 0 +O O105 1 0.01478216 0.56890507 0.47358404 1 0 -0.755353 0 2.073242 0 0 -0.674004 0 2.3599 0 0 -0.698632 0 2.337202 0 0 -0.361836 -0.656192 0 2.375045 0 +O O106 1 0.65304846 0.39385900 0.61364037 1 0 -0.696116 0 1.873717 0 0 -0.651993 0 2.11108 0 0 -0.671956 0 2.094768 0 0 -0.357567 -0.638051 0 2.122661 0 +O O107 1 0.25933221 0.60645962 0.38627904 1 0 -0.696092 0 1.87291 0 0 -0.651709 0 2.110028 0 0 -0.671661 0 2.093711 0 0 -0.357231 -0.637771 0 2.121603 0 +O O108 1 0.66486206 0.46598202 0.41834570 1 0 -0.735554 0 2.073594 0 0 -0.654765 0 2.368034 0 0 -0.679182 0 2.345061 0 0 -0.361635 -0.636999 0 2.384198 0 +O O109 1 0.19907429 0.53418412 0.58151042 1 0 -0.736065 0 2.075169 0 0 -0.654477 0 2.36874 0 0 -0.679046 0 2.345954 0 0 -0.361505 -0.636766 0 2.384973 0 +O O110 1 0.68874830 0.61588158 0.59397332 1 0 -0.711766 0 1.959161 0 0 -0.661995 0 2.212622 0 0 -0.682417 0 2.197263 0 0 -0.353388 -0.647276 0 2.222754 0 +O O111 1 0.07285389 0.38440445 0.40586992 1 0 -0.710703 0 1.958864 0 0 -0.662013 0 2.213633 0 0 -0.682403 0 2.198134 0 0 -0.353325 -0.647241 0 2.223723 0 diff --git a/qmof_database/relaxed_structures/qmof-5402e4d.cif b/qmof_database/relaxed_structures/qmof-5402e4d.cif new file mode 100644 index 0000000000000000000000000000000000000000..e21602a594b67dbc111c33acfe8c1ec49b73e692 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-5402e4d.cif @@ -0,0 +1,143 @@ +# generated using pymatgen +data_Dy2CuH14C10S(N2O9)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.99620619 +_cell_length_b 10.22158827 +_cell_length_c 15.41329938 +_cell_angle_alpha 80.87925661 +_cell_angle_beta 80.20495479 +_cell_angle_gamma 77.80828594 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Dy2CuH14C10S(N2O9)2 +_chemical_formula_sum 'Dy4 Cu2 H28 C20 S2 N8 O36' +_cell_volume 1053.04252330 +_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 +Dy Dy0 1 0.35225735 0.21433806 0.26462860 1 2.218491 0.000273 1.670349 0.0 2.047539 -0.000395 2.163523 -0.001 2.09228 -0.000129 2.124981 0.0 1.546139 2.013475 -0.000766 2.192882 -0.001 +Dy Dy1 1 0.64773539 0.78566174 0.73537146 1 2.218512 0.00027 1.67032 0.0 2.047578 -0.000395 2.16346 -0.001 2.092322 -0.00013 2.124919 0.0 1.546151 2.013519 -0.000753 2.19282 -0.001 +Dy Dy2 1 0.74083102 0.81074710 0.37060178 1 2.334206 -0.000115 1.519374 0.0 2.265468 -0.000131 1.839068 0.0 2.308283 -5.9e-05 1.798955 0.0 1.526246 2.16155 -0.000287 2.002047 0.0 +Dy Dy3 1 0.25916926 0.18925173 0.62939777 1 2.334204 -0.000117 1.519344 0.0 2.26548 -0.00013 1.839035 0.0 2.308297 -5.9e-05 1.798922 0.0 1.526223 2.161622 -0.000243 2.001947 0.0 +Cu Cu4 1 0.38983879 0.36770173 0.96981471 1 0.82491 -0.673155 1.826767 -0.504 0.780021 -0.757548 2.237671 -0.608 0.866004 -0.817476 2.170876 -0.685 0.775436 0.725403 -0.717484 2.286562 -0.559 +Cu Cu5 1 0.61016237 0.63229913 0.03018651 1 0.824929 -0.673156 1.826796 -0.504 0.780071 -0.757549 2.237685 -0.608 0.866009 -0.817464 2.170905 -0.685 0.775402 0.725374 -0.717732 2.286618 -0.559 +H H6 1 0.95081237 0.71762794 0.14073679 1 0.156017 -0.000358 0.994857 -0.001 0.163538 -0.000232 1.054937 -0.001 0.167817 -0.000148 1.051998 0.0 0.11801 0.160138 -0.000323 1.05754 -0.001 +H H7 1 0.04919341 0.28237699 0.85926233 1 0.156049 -0.000354 0.994819 -0.001 0.163571 -0.000231 1.054909 -0.001 0.167859 -0.000147 1.051958 0.0 0.118058 0.160195 -0.000302 1.057524 -0.001 +H H8 1 0.85349127 0.92485559 0.00751524 1 0.148096 -0.00051 0.947105 -0.001 0.153525 -0.000427 1.01364 -0.001 0.157074 -0.000305 1.011433 0.0 0.116813 0.150868 -0.000549 1.01548 -0.001 +H H9 1 0.14651313 0.07514428 0.99248907 1 0.148058 -0.000514 0.94715 -0.001 0.153481 -0.000427 1.013691 -0.001 0.157033 -0.000306 1.011485 0.0 0.116793 0.150797 -0.00055 1.015555 -0.001 +H H10 1 0.69690109 0.30997213 0.29674802 1 0.455052 2e-05 0.824817 0.0 0.426424 8e-06 0.882136 0.0 0.436662 1e-05 0.867065 0.0 0.313372 0.419141 -7e-06 0.892897 0.0 +H H11 1 0.30309250 0.69002970 0.70324980 1 0.455052 1.8e-05 0.824816 0.0 0.426405 8e-06 0.882168 0.0 0.436645 1e-05 0.867095 0.0 0.313365 0.41914 9e-06 0.892906 0.0 +H H12 1 0.67089401 0.38033930 0.19508508 1 0.454761 -0.000338 0.836719 0.0 0.424545 -0.000399 0.896753 0.0 0.436706 -0.000272 0.879129 0.0 0.301668 0.416032 -0.000532 0.909089 0.0 +H H13 1 0.32909756 0.61966454 0.80491335 1 0.454731 -0.000338 0.836774 0.0 0.424551 -0.000399 0.89675 0.0 0.436697 -0.000272 0.879146 0.0 0.301684 0.41605 -0.000528 0.909072 0.0 +H H14 1 0.03645351 0.20686212 0.15499031 1 0.446326 0.000144 0.855747 0.0 0.412828 8.4e-05 0.922612 0.0 0.424919 6.8e-05 0.905043 0.0 0.296142 0.404325 8.3e-05 0.934944 0.0 +H H15 1 0.96354356 0.79313771 0.84500875 1 0.446313 0.000144 0.855779 0.0 0.412831 8.4e-05 0.922631 0.0 0.424903 6.8e-05 0.905083 0.0 0.296137 0.404329 8.8e-05 0.934962 0.0 +H H16 1 0.14425348 0.05880404 0.18778917 1 0.436117 -0.000119 0.864475 0.0 0.406467 -0.000134 0.925424 0.0 0.417386 -7.5e-05 0.909571 0.0 0.300991 0.398824 -0.000214 0.936562 0.0 +H H17 1 0.85574270 0.94119377 0.81220758 1 0.436123 -0.000119 0.864475 0.0 0.406437 -0.000134 0.925497 0.0 0.417359 -7.5e-05 0.909639 0.0 0.300958 0.398793 -0.00021 0.936636 0.0 +H H18 1 0.00856850 0.14237566 0.39096047 1 0.438913 -0.0 0.864634 0.0 0.404233 1e-06 0.933953 0.0 0.415206 1e-06 0.918099 0.0 0.303488 0.396535 1.7e-05 0.945092 0.0 +H H19 1 0.99143293 0.85761914 0.60903812 1 0.43891 -1e-06 0.864643 0.0 0.404225 1e-06 0.933968 0.0 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2.248526 0.0 -0.42473 -0.753235 -1.5e-05 2.283995 0.0 +O O90 1 0.78591674 0.22663820 0.40544581 1 -0.704968 -5e-06 1.918512 0.0 -0.643329 3e-06 2.143633 0.0 -0.665386 3e-06 2.124518 0.0 -0.327838 -0.628497 2.9e-05 2.157709 0.0 +O O91 1 0.21408352 0.77336064 0.59455310 1 -0.705021 1.4e-05 1.918576 0.0 -0.643369 -1e-06 2.143696 0.0 -0.665427 1.2e-05 2.124578 0.0 -0.327916 -0.628613 -8.5e-05 2.157812 0.0 +O O92 1 0.73146286 0.99592361 0.44778103 1 -0.859739 4e-06 2.013648 0.0 -0.808193 -5e-06 2.286031 0.0 -0.830248 2e-06 2.265603 0.0 -0.421501 -0.781788 6e-06 2.300616 0.0 +O O93 1 0.26853798 0.00407321 0.55221804 1 -0.859792 1.1e-05 2.013791 0.0 -0.808219 -5e-06 2.286102 0.0 -0.830266 3e-06 2.265659 0.0 -0.421522 -0.781826 4e-06 2.300672 0.0 +O O94 1 0.52550666 0.70329868 0.31521267 1 -0.904585 -0.000865 1.818355 -0.001 -0.866891 -0.000674 1.992069 -0.001 -0.884514 -0.000418 1.958668 -0.001 -0.634969 -0.844138 -0.001191 2.02224 -0.001 +O O95 1 0.47449882 0.29669715 0.68478614 1 -0.904836 -0.000859 1.818126 -0.001 -0.867106 -0.000675 1.991813 -0.001 -0.884732 -0.000418 1.958402 -0.001 -0.63504 -0.844397 -0.001258 2.022078 -0.001 +O O96 1 0.06565883 0.85451346 0.34318333 1 -0.936846 0.000103 1.855293 0.0 -0.901475 8.2e-05 2.046995 0.0 -0.920778 6.6e-05 2.012983 0.0 -0.653532 -0.877616 -0.000158 2.075992 0.0 +O O97 1 0.93434578 0.14548035 0.65681511 1 -0.936959 9.9e-05 1.855102 0.0 -0.901544 8.2e-05 2.046902 0.0 -0.920863 6.5e-05 2.012927 0.0 -0.653501 -0.877639 -0.000111 2.075856 0.0 +O O98 1 0.85217171 0.66780392 0.49116198 1 -0.940927 -9.9e-05 1.854854 0.0 -0.901406 -6.2e-05 2.040742 0.0 -0.919427 -3.4e-05 2.004057 0.0 -0.662444 -0.877309 1.3e-05 2.072855 0.0 +O O99 1 0.14783119 0.33220099 0.50883867 1 -0.940894 -0.000101 1.854847 0.0 -0.901364 -6.2e-05 2.040742 0.0 -0.919383 -3.4e-05 2.004057 0.0 -0.662604 -0.877515 -0.000261 2.073025 0.0 diff --git a/qmof_database/relaxed_structures/qmof-54a157d.cif b/qmof_database/relaxed_structures/qmof-54a157d.cif new file mode 100644 index 0000000000000000000000000000000000000000..0fbedb01d68945fe3b6168178bb571d510e34da4 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-54a157d.cif @@ -0,0 +1,95 @@ +# generated using pymatgen +data_LiH9(C3O4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.58343650 +_cell_length_b 7.41995835 +_cell_length_c 9.03201352 +_cell_angle_alpha 85.34748339 +_cell_angle_beta 79.54116566 +_cell_angle_gamma 72.38303632 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural LiH9(C3O4)2 +_chemical_formula_sum 'Li2 H18 C12 O16' +_cell_volume 413.36349386 +_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 +Li Li0 1 0.96555491 0.71166530 0.49373042 1 0 0.865302 0 0.365296 0 0 0.822781 0 0.471642 0 0 0.832766 0 0.454521 0 0 0.485665 0.815603 0 0.483771 0 +Li Li1 1 0.03822415 0.28944058 0.50667560 1 0 0.866125 0 0.363232 0 0 0.823031 0 0.470641 0 0 0.833079 0 0.453436 0 0 0.484652 0.815869 0 0.482728 0 +H H2 1 0.49933658 0.17327842 0.25184600 1 0 0.401511 0 0.894804 0 0 0.36556 0 0.979259 0 0 0.379885 0 0.964933 0 0 0.300311 0.35564 0 0.988996 0 +H H3 1 0.16287988 0.94532605 0.33453948 1 0 0.391829 0 0.891751 0 0 0.367533 0 0.961363 0 0 0.378068 0 0.949451 0 0 0.30904 0.360012 0 0.969875 0 +H H4 1 0.00437879 0.96418231 0.00573579 1 0 0.407684 0 0.89417 0 0 0.37319 0 0.972897 0 0 0.385714 0 0.955678 0 0 0.306377 0.364394 0 0.984371 0 +H H5 1 0.71677422 0.62658828 0.21277826 1 0 0.134014 0 0.931202 0 0 0.143848 0 0.996657 0 0 0.147167 0 0.99479 0 0 0.114521 0.141443 0 0.99799 0 +H H6 1 0.61729591 0.62739466 0.40622016 1 0 0.133009 0 0.95032 0 0 0.144166 0 1.010412 0 0 0.147172 0 1.009034 0 0 0.120268 0.141939 0 1.011596 0 +H H7 1 0.32884077 0.89186511 0.07865488 1 0 0.142326 0 0.936894 0 0 0.150037 0 1.000001 0 0 0.154267 0 0.996963 0 0 0.110377 0.147097 0 1.001954 0 +H H8 1 0.48983800 0.66051743 0.02841423 1 0 0.153254 0 0.943738 0 0 0.159991 0 1.010983 0 0 0.16316 0 1.009912 0 0 0.115627 0.157283 0 1.012061 0 +H H9 1 0.97735523 0.48846532 0.99113240 1 0 0.396183 0 0.895202 0 0 0.358748 0 0.983978 0 0 0.372652 0 0.969319 0 0 0.306297 0.349126 0 0.993966 0 +H H10 1 0.50579497 0.82875075 0.74908692 1 0 0.399565 0 0.898625 0 0 0.364511 0 0.981795 0 0 0.378824 0 0.966604 0 0 0.299934 0.354591 0 0.991568 0 +H H11 1 0.84049156 0.05632990 0.66894910 1 0 0.393314 0 0.88998 0 0 0.36847 0 0.960303 0 0 0.378975 0 0.948368 0 0 0.309813 0.360985 0 0.968744 0 +H H12 1 0.28696079 0.37606507 0.78709199 1 0 0.135357 0 0.928907 0 0 0.144538 0 0.994078 0 0 0.147765 0 0.992389 0 0 0.114897 0.142212 0 0.995304 0 +H H13 1 0.38818987 0.37412567 0.59370578 1 0 0.134008 0 0.95002 0 0 0.144452 0 1.010449 0 0 0.147523 0 1.009007 0 0 0.120373 0.142199 0 1.011659 0 +H H14 1 0.65847296 0.11405539 0.92573833 1 0 0.142684 0 0.93557 0 0 0.150154 0 0.998058 0 0 0.154299 0 0.995234 0 0 0.11051 0.147225 0 0.999935 0 +H H15 1 0.50983698 0.34933902 0.97232673 1 0 0.153165 0 0.947976 0 0 0.15915 0 1.01557 0 0 0.162419 0 1.014522 0 0 0.115387 0.1563 0 1.016684 0 +H H16 1 0.00420069 0.78483036 0.77823828 1 0 0.432004 0 0.844292 0 0 0.406096 0 0.90441 0 0 0.414748 0 0.891613 0 0 0.316174 0.400165 0 0.913203 0 +H H17 1 0.14626809 0.87262464 0.65135425 1 0 0.436567 0 0.844586 0 0 0.404025 0 0.919444 0 0 0.414493 0 0.90388 0 0 0.311655 0.396524 0 0.930603 0 +H H18 1 0.00381552 0.21226036 0.22147786 1 0 0.434772 0 0.842387 0 0 0.40799 0 0.903675 0 0 0.416891 0 0.890506 0 0 0.314199 0.401924 0 0.912662 0 +H H19 1 0.85898654 0.12805391 0.34879932 1 0 0.435208 0 0.846919 0 0 0.403189 0 0.920793 0 0 0.413574 0 0.905386 0 0 0.31115 0.39573 0 0.931866 0 +C C20 1 0.60693818 0.89737405 0.31021445 1 0 0.74935 0 3.742857 0 0 0.696874 0 4.051725 0 0 0.730903 0 4.041655 0 0 0.244203 0.673793 0 4.057876 0 +C C21 1 0.58494441 0.70218652 0.29922800 1 0 -0.36402 0 3.623749 0 0 -0.40947 0 3.868123 0 0 -0.416254 0 3.873007 0 0 -0.156213 -0.404565 0 3.864459 0 +C C22 1 0.36652786 0.69119270 0.26733537 1 0 0.283346 0 3.579835 0 0 0.28199 0 3.823785 0 0 0.286097 0 3.835542 0 0 0.080615 0.27892 0 3.81576 0 +C C23 1 0.34232341 0.74160081 0.10020391 1 0 -0.393075 0 3.621251 0 0 -0.435611 0 3.86255 0 0 -0.443916 0 3.867899 0 0 -0.166069 -0.429723 0 3.858951 0 +C C24 1 0.35739848 0.48591294 0.30791392 1 0 0.642184 0 3.822052 0 0 0.593604 0 4.1218 0 0 0.624933 0 4.114653 0 0 0.230547 0.572357 0 4.126417 0 +C C25 1 0.15997015 0.69171347 0.05136808 1 0 0.76063 0 3.669373 0 0 0.701554 0 3.983627 0 0 0.736636 0 3.971797 0 0 0.255666 0.678085 0 3.990891 0 +C C26 1 0.39746523 0.10459103 0.69041478 1 0 0.751332 0 3.741542 0 0 0.698757 0 4.049681 0 0 0.732712 0 4.039807 0 0 0.244974 0.675747 0 4.055695 0 +C C27 1 0.41926833 0.29995910 0.70112149 1 0 -0.367094 0 3.620311 0 0 -0.409355 0 3.862677 0 0 -0.416183 0 3.867625 0 0 -0.155675 -0.404487 0 3.85901 0 +C C28 1 0.63696715 0.31098791 0.73473894 1 0 0.286033 0 3.575516 0 0 0.28344 0 3.819863 0 0 0.287666 0 3.831552 0 0 0.081114 0.280303 0 3.811879 0 +C C29 1 0.65568932 0.26182289 0.90272834 1 0 -0.390797 0 3.620212 0 0 -0.431607 0 3.859611 0 0 -0.440146 0 3.865094 0 0 -0.167394 -0.425575 0 3.855978 0 +C C30 1 0.64679980 0.51571051 0.69368363 1 0 0.642388 0 3.822273 0 0 0.594847 0 4.120891 0 0 0.626153 0 4.113601 0 0 0.229751 0.573633 0 4.125532 0 +C C31 1 0.84462807 0.29490473 0.95541761 1 0 0.769274 0 3.673413 0 0 0.710081 0 3.986518 0 0 0.74554 0 3.974509 0 0 0.258119 0.686371 0 3.99393 0 +O O32 1 0.73873761 0.92072546 0.38484516 1 0 -0.650656 0 1.953244 0 0 -0.60634 0 2.189316 0 0 -0.627695 0 2.177346 0 0 -0.322633 -0.591697 0 2.197265 0 +O O33 1 0.48478224 0.03379202 0.23601614 1 0 -0.561809 0 2.089625 0 0 -0.496221 0 2.305974 0 0 -0.520825 0 2.292439 0 0 -0.31146 -0.479356 0 2.314592 0 +O O34 1 0.19301263 0.80908885 0.36494256 1 0 -0.65061 0 2.151805 0 0 -0.605485 0 2.381743 0 0 -0.621003 0 2.369852 0 0 -0.443881 -0.59431 0 2.389844 0 +O O35 1 0.51957678 0.35479039 0.24823094 1 0 -0.605271 0 2.031813 0 0 -0.550977 0 2.263515 0 0 -0.576442 0 2.25514 0 0 -0.310094 -0.533414 0 2.268886 0 +O O36 1 0.19544416 0.46539100 0.39836858 1 0 -0.721535 0 2.013818 0 0 -0.679482 0 2.25926 0 0 -0.699444 0 2.246363 0 0 -0.393061 -0.665837 0 2.268017 0 +O O37 1 0.15624211 0.52437771 0.05416898 1 0 -0.559402 0 1.999203 0 0 -0.503056 0 2.220423 0 0 -0.526942 0 2.21071 0 0 -0.26795 -0.486738 0 2.226788 0 +O O38 1 0.00257143 0.82470911 0.99928312 1 0 -0.569641 0 2.094226 0 0 -0.508027 0 2.309455 0 0 -0.531132 0 2.290076 0 0 -0.318456 -0.492181 0 2.321912 0 +O O39 1 0.26586421 0.08068318 0.61595377 1 0 -0.65056 0 1.957128 0 0 -0.605579 0 2.193303 0 0 -0.627057 0 2.181479 0 0 -0.320758 -0.590881 0 2.201132 0 +O O40 1 0.52022537 0.96836320 0.76447072 1 0 -0.562149 0 2.090697 0 0 -0.498628 0 2.308722 0 0 -0.52311 0 2.29446 0 0 -0.313197 -0.481774 0 2.317396 0 +O O41 1 0.81191559 0.19232117 0.63864241 1 0 -0.651115 0 2.14751 0 0 -0.605783 0 2.378927 0 0 -0.621333 0 2.367015 0 0 -0.442804 -0.594575 0 2.386847 0 +O O42 1 0.48575139 0.64719195 0.75437266 1 0 -0.605612 0 2.030948 0 0 -0.552116 0 2.261586 0 0 -0.577648 0 2.252935 0 0 -0.310529 -0.534547 0 2.267025 0 +O O43 1 0.80813047 0.53600911 0.60246291 1 0 -0.721794 0 2.014833 0 0 -0.680416 0 2.260419 0 0 -0.700188 0 2.247199 0 0 -0.393188 -0.666825 0 2.269257 0 +O O44 1 0.84815305 0.47124702 0.94662365 1 0 -0.539755 0 2.115911 0 0 -0.481472 0 2.34294 0 0 -0.505286 0 2.328152 0 0 -0.305081 -0.464906 0 2.352445 0 +O O45 1 0.98810834 0.16738125 0.00963541 1 0 -0.59795 0 1.989794 0 0 -0.539481 0 2.206274 0 0 -0.562834 0 2.193549 0 0 -0.285466 -0.523598 0 2.214497 0 +O O46 1 0.01834063 0.82524970 0.67225032 1 0 -0.854562 0 1.869563 0 0 -0.811191 0 2.059794 0 0 -0.827653 0 2.028969 0 0 -0.609056 -0.799781 0 2.081143 0 +O O47 1 0.98719222 0.17499919 0.32837181 1 0 -0.855009 0 1.867995 0 0 -0.812308 0 2.057094 0 0 -0.828992 0 2.026208 0 0 -0.60925 -0.8007 0 2.078394 0 diff --git a/qmof_database/relaxed_structures/qmof-5c3a722.cif b/qmof_database/relaxed_structures/qmof-5c3a722.cif new file mode 100644 index 0000000000000000000000000000000000000000..cc695772cf6a93cb1ec010caac066371b2386403 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-5c3a722.cif @@ -0,0 +1,172 @@ +# generated using pymatgen +data_ZnH13C8S2N2ClO4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.81948855 +_cell_length_b 9.63156735 +_cell_length_c 22.19400000 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 90.00000000 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH13C8S2N2ClO4 +_chemical_formula_sum 'Zn4 H52 C32 S8 N8 Cl4 O16' +_cell_volume 1243.99136357 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.15436408 0.11575998 0.91399522 1 0 1.044139 0 1.799217 0 0 0.874943 0 2.251989 0 0 0.922109 0 2.196838 0 1.254359 0 0.639084 0.842318 0 2.289511 0 +Zn Zn1 1 0.65436678 0.38423341 0.08600252 1 0 1.044106 0 1.799291 0 0 0.874922 0 2.25205 0 0 0.92209 0 2.196903 0 1.254356 0 0.639052 0.842295 0 2.289573 0 +Zn Zn2 1 0.84563617 0.61576582 0.58600387 1 0 1.044145 0 1.799256 0 0 0.87493 0 2.252026 0 0 0.922097 0 2.196877 0 1.254331 0 0.639053 0.842304 0 2.28955 0 +Zn Zn3 1 0.34562831 0.88423822 0.41399658 1 0 1.044131 0 1.799177 0 0 0.874957 0 2.251937 0 0 0.922123 0 2.196792 0 1.254409 0 0.639123 0.842329 0 2.289462 0 +H H4 1 0.39359644 0.40209447 0.71208029 1 0 0.119091 0 0.976821 0 0 0.130044 0 1.043447 0 0 0.132141 0 1.042734 0 0.12388 0 0.09317 0.128377 0 1.044349 0 +H H5 1 0.89360258 0.09789995 0.28792241 1 0 0.1191 0 0.976783 0 0 0.129974 0 1.043507 0 0 0.132072 0 1.042798 0 0.123842 0 0.093131 0.12831 0 1.044412 0 +H H6 1 0.60640381 0.90209617 0.78792106 1 0 0.119135 0 0.976851 0 0 0.130083 0 1.043468 0 0 0.132178 0 1.042756 0 0.123835 0 0.09319 0.128416 0 1.044367 0 +H H7 1 0.10640282 0.59790269 0.21208209 1 0 0.119101 0 0.976818 0 0 0.13002 0 1.043478 0 0 0.132116 0 1.042766 0 0.123918 0 0.093159 0.128353 0 1.044378 0 +H H8 1 0.69797886 0.42605215 0.70289042 1 0 0.107542 0 0.975755 0 0 0.116841 0 1.044693 0 0 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-1.113484 0 -0.481096 -0.332337 0 3.568596 0 +N N103 1 0.23590046 0.03086517 0.47661936 1 0 -0.426975 0 3.330614 0 0 -0.345834 0 3.57528 0 0 -0.365587 0 3.585312 0 -1.113088 0 -0.481018 -0.332423 0 3.568686 0 +Cl Cl104 1 0.93965990 0.94860989 0.85916644 1 0 -0.597869 0 0.90347 0 0 -0.541341 0 1.174249 0 0 -0.556838 0 1.151429 0 -0.692273 0 -0.293453 -0.529757 0 1.18977 0 +Cl Cl105 1 0.43966407 0.55138066 0.14083221 1 0 -0.597895 0 0.90345 0 0 -0.541343 0 1.174212 0 0 -0.556842 0 1.151391 0 -0.692318 0 -0.29347 -0.529762 0 1.189737 0 +Cl Cl106 1 0.06034035 0.44861961 0.64083356 1 0 -0.597881 0 0.903477 0 0 -0.541354 0 1.174272 0 0 -0.556857 0 1.15146 0 -0.692268 0 -0.293457 -0.529774 0 1.189798 0 +Cl Cl107 1 0.56034134 0.05138416 0.35916914 1 0 -0.597896 0 0.903494 0 0 -0.541347 0 1.174259 0 0 -0.556845 0 1.151438 0 -0.692206 0 -0.293473 -0.529771 0 1.189787 0 +O O108 1 0.40205251 0.16802769 0.85284446 1 0 -0.614526 0 2.069635 0 0 -0.542039 0 2.335627 0 0 -0.569673 0 2.322111 0 -1.178776 0 -0.309467 -0.522553 0 2.344734 0 +O O109 1 0.90205178 0.33196674 0.14715464 1 0 -0.614514 0 2.069322 0 0 -0.542056 0 2.335283 0 0 -0.569699 0 2.321767 0 -1.178467 0 -0.309508 -0.522568 0 2.344393 0 +O O110 1 0.59794945 0.66803250 0.64715599 1 0 -0.614479 0 2.069717 0 0 -0.541983 0 2.335681 0 0 -0.569626 0 2.32217 0 -1.178622 0 -0.309447 -0.522497 0 2.344788 0 +O O111 1 0.09794503 0.83196947 0.35284311 1 0 -0.614382 0 2.06986 0 0 -0.541908 0 2.335826 0 0 -0.569536 0 2.322306 0 -1.179057 0 -0.309454 -0.522426 0 2.344935 0 +O O112 1 0.20065337 0.34230254 0.80853474 1 0 -0.597944 0 2.007363 0 0 -0.543922 0 2.235972 0 0 -0.56815 0 2.227993 0 -1.18875 0 -0.306912 -0.526786 0 2.241147 0 +O O113 1 0.70066467 0.15768565 0.19146616 1 0 -0.597934 0 2.007972 0 0 -0.543842 0 2.236461 0 0 -0.568063 0 2.22849 0 -1.188339 0 -0.306852 -0.526711 0 2.241639 0 +O O114 1 0.79934344 0.84231566 0.69146301 1 0 -0.598073 0 2.007627 0 0 -0.543926 0 2.236123 0 0 -0.568155 0 2.228156 0 -1.188652 0 -0.306938 -0.526788 0 2.241294 0 +O O115 1 0.29934933 0.65768943 0.30853339 1 0 -0.598016 0 2.007195 0 0 -0.543881 0 2.235682 0 0 -0.568099 0 2.227684 0 -1.188453 0 -0.306918 -0.52674 0 2.240849 0 +O O116 1 0.35804349 0.23914799 0.98312427 1 0 -0.602313 0 2.005592 0 0 -0.543549 0 2.252544 0 0 -0.570233 0 2.244028 0 -1.171714 0 -0.302126 -0.524996 0 2.258246 0 +O O117 1 0.85805307 0.26085163 0.01687528 1 0 -0.602557 0 2.005203 0 0 -0.543815 0 2.252161 0 0 -0.570504 0 2.24364 0 -1.171585 0 -0.302256 -0.525261 0 2.257864 0 +O O118 1 0.64195676 0.73915384 0.51687708 1 0 -0.602591 0 2.004901 0 0 -0.543819 0 2.251896 0 0 -0.570506 0 2.243373 0 -1.171652 0 -0.302256 -0.525263 0 2.2576 0 +O O119 1 0.14195062 0.76085540 0.48312517 1 0 -0.602308 0 2.005754 0 0 -0.543567 0 2.252702 0 0 -0.570257 0 2.244187 0 -1.171809 0 -0.302156 -0.525014 0 2.258404 0 +O O120 1 0.92288694 0.26774458 0.91654006 1 0 -0.642683 0 2.105148 0 0 -0.570851 0 2.381905 0 0 -0.5999 0 2.367914 0 -1.183215 0 -0.325465 -0.550791 0 2.390862 0 +O O121 1 0.42288768 0.23225711 0.08345994 1 0 -0.642829 0 2.104912 0 0 -0.570969 0 2.381682 0 0 -0.600022 0 2.367689 0 -1.183037 0 -0.325563 -0.550907 0 2.39064 0 +O O122 1 0.07711331 0.76774317 0.58346085 1 0 -0.64284 0 2.104951 0 0 -0.570961 0 2.381671 0 0 -0.600015 0 2.367682 0 -1.18305 0 -0.325542 -0.550896 0 2.390625 0 +O O123 1 0.57710742 0.73225258 0.41654186 1 0 -0.642647 0 2.105005 0 0 -0.570847 0 2.381898 0 0 -0.599895 0 2.367905 0 -1.183193 0 -0.325519 -0.550788 0 2.390855 0 diff --git a/qmof_database/relaxed_structures/qmof-63c3734.cif b/qmof_database/relaxed_structures/qmof-63c3734.cif new file mode 100644 index 0000000000000000000000000000000000000000..d033ad6aedde4ec94a7b877cfd70be5675de1251 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-63c3734.cif @@ -0,0 +1,159 @@ +# generated using pymatgen +data_ZnH22(C17N3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.35291568 +_cell_length_b 10.74278368 +_cell_length_c 21.39250285 +_cell_angle_alpha 86.30683965 +_cell_angle_beta 89.99892724 +_cell_angle_gamma 90.00042096 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH22(C17N3)2 +_chemical_formula_sum 'Zn2 H44 C68 N12' +_cell_volume 1686.30133719 +_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 0.99998504 0.00000774 0.99999765 1 1.312383 0 0.725123 0.783194 0 2.516028 0 +Zn Zn1 1 0.49999926 0.49999814 0.50000227 1 1.312486 0 0.725174 0.783284 0 2.515953 0 +H H2 1 0.90226641 0.95862742 0.76228865 1 0.095351 0 0.107803 0.113444 0 0.996037 0 +H H3 1 0.40226604 0.54137181 0.73771429 1 0.095308 0 0.107745 0.113421 0 0.996025 0 +H H4 1 0.09774026 0.04137736 0.23771496 1 0.095281 0 0.107741 0.113417 0 0.996098 0 +H H5 1 0.59774335 0.45862093 0.26228886 1 0.095376 0 0.107769 0.113407 0 0.996058 0 +H H6 1 0.08014874 0.61684138 0.86137290 1 0.104471 0 0.107127 0.113161 0 0.99941 0 +H H7 1 0.58012500 0.88316005 0.63862585 1 0.104476 0 0.107117 0.113112 0 0.999609 0 +H H8 1 0.91987561 0.38316928 0.13862837 1 0.104525 0 0.107089 0.113021 0 0.99963 0 +H H9 1 0.41986536 0.11682985 0.36137027 1 0.104613 0 0.107107 0.113046 0 0.999457 0 +H H10 1 0.07410519 0.72991194 0.95887791 1 0.075546 0 0.110263 0.071402 0 1.034726 0 +H H11 1 0.57407675 0.77008383 0.54112130 1 0.075628 0 0.110286 0.071463 0 1.035088 0 +H H12 1 0.92591101 0.27007813 0.04112430 1 0.075711 0 0.110282 0.071451 0 1.035058 0 +H H13 1 0.42589592 0.22991962 0.45887810 1 0.075472 0 0.110312 0.071533 0 1.035084 0 +H H14 1 0.79661720 0.60906616 0.00517365 1 0.039367 0 0.094043 0.095904 0 1.025895 0 +H H15 1 0.29660409 0.89093340 0.49482537 1 0.039513 0 0.094024 0.095828 0 1.02592 0 +H H16 1 0.20337043 0.39094434 0.99482152 1 0.039472 0 0.093995 0.095767 0 1.02589 0 +H H17 1 0.70335499 0.10904228 0.50518012 1 0.039795 0 0.093998 0.095822 0 1.025898 0 +H H18 1 0.07402619 0.88144772 0.68725852 1 0.057964 0 0.099361 0.095957 0 1.014633 0 +H H19 1 0.57402382 0.61855405 0.81273740 1 0.057943 0 0.099362 0.095907 0 1.014807 0 +H H20 1 0.92596824 0.11856029 0.31273431 1 0.058004 0 0.099343 0.095889 0 1.014907 0 +H H21 1 0.42597605 0.38143928 0.18726106 1 0.058043 0 0.099365 0.095904 0 1.014954 0 +H H22 1 0.21476213 0.60437039 0.02979998 1 0.073488 0 0.095041 0.097764 0 1.01886 0 +H H23 1 0.71477170 0.89561389 0.47019987 1 0.073639 0 0.095046 0.097676 0 1.018702 0 +H H24 1 0.78523094 0.39562435 0.97019473 1 0.073616 0 0.095065 0.097738 0 1.018657 0 +H H25 1 0.28523497 0.10436128 0.52980234 1 0.073634 0 0.095013 0.097646 0 1.018666 0 +H H26 1 0.91152232 0.05814417 0.86438328 1 0.100759 0 0.114929 0.087684 0 1.006383 0 +H H27 1 0.41151142 0.44184966 0.63561865 1 0.100705 0 0.114946 0.087701 0 1.006189 0 +H H28 1 0.08849251 0.94184803 0.13562408 1 0.100904 0 0.114935 0.087669 0 1.006204 0 +H H29 1 0.58848709 0.55815072 0.36437560 1 0.100745 0 0.114962 0.087705 0 1.006156 0 +H H30 1 0.90488015 0.53622040 0.78383700 1 0.075125 0 0.098928 0.095365 0 1.010354 0 +H H31 1 0.40485432 0.96378076 0.71616548 1 0.075111 0 0.098955 0.095423 0 1.010226 0 +H H32 1 0.09513333 0.46378682 0.21616942 1 0.075099 0 0.098952 0.09543 0 1.010326 0 +H H33 1 0.59511563 0.03620786 0.28383345 1 0.075216 0 0.098908 0.095257 0 1.010431 0 +H H34 1 0.97286280 0.55905895 0.58349034 1 0.087836 0 0.096751 0.094906 0 1.022414 0 +H H35 1 0.47285446 0.94093430 0.91651035 1 0.08785 0 0.096716 0.094921 0 1.022386 0 +H H36 1 0.02715204 0.44093547 0.41651421 1 0.087748 0 0.096677 0.094834 0 1.022435 0 +H H37 1 0.52714541 0.05907317 0.08348670 1 0.087637 0 0.096687 0.094877 0 1.022457 0 +H H38 1 0.06473597 0.78166276 0.58681831 1 0.045463 0 0.092991 0.089156 0 1.067075 0 +H H39 1 0.56473910 0.71834177 0.91317760 1 0.04551 0 0.093017 0.089239 0 1.067099 0 +H H40 1 0.93524895 0.21833382 0.41318390 1 0.045596 0 0.092968 0.089103 0 1.067125 0 +H H41 1 0.43525941 0.28166099 0.08681992 1 0.045437 0 0.092997 0.089175 0 1.06711 0 +H H42 1 0.89343301 0.43659828 0.68236857 1 0.095625 0 0.099901 0.098599 0 0.995229 0 +H H43 1 0.39340012 0.06340003 0.81763427 1 0.095625 0 0.099854 0.098526 0 0.994972 0 +H H44 1 0.10659542 0.56339812 0.31763504 1 0.09563 0 0.099885 0.098609 0 0.994963 0 +H H45 1 0.60657935 0.93660390 0.18236138 1 0.09568 0 0.099868 0.098568 0 0.995103 0 +C C46 1 0.51172660 0.75454378 0.03662309 1 0.27823 0 -0.063864 -0.225059 0 4.248709 0 +C C47 1 0.01172751 0.74545658 0.46337648 1 0.27818 0 -0.063867 -0.22497 0 4.24877 0 +C C48 1 0.48829095 0.24548782 0.96338191 1 0.277499 0 -0.063843 -0.224602 0 4.248509 0 +C C49 1 0.98827644 0.25453095 0.53661636 1 0.278057 0 -0.063864 -0.224876 0 4.248555 0 +C C50 1 0.94498937 0.90442775 0.80454346 1 -0.133234 0 -0.081659 -0.173492 0 3.950176 0 +C C51 1 0.44497994 0.59557134 0.69545439 1 -0.067079 0 -0.081704 -0.173687 0 3.950754 0 +C C52 1 0.05502546 0.09557517 0.19546015 1 -0.067413 0 -0.081729 -0.173696 0 3.950476 0 +C C53 1 0.55501993 0.40442036 0.30454220 1 -0.067179 0 -0.081782 -0.173649 0 3.950716 0 +C C54 1 0.03820427 0.71431041 0.85949246 1 -0.100949 0 -0.082685 -0.174827 0 3.947229 0 +C C55 1 0.53818709 0.78569827 0.64050669 1 -0.10103 0 -0.082822 -0.1749 0 3.947016 0 +C C56 1 0.96181872 0.28570374 0.14051068 1 -0.101508 0 -0.082734 -0.174692 0 3.946949 0 +C C57 1 0.46181142 0.21429506 0.35949177 1 -0.101674 0 -0.082699 -0.17463 0 3.946683 0 +C C58 1 0.99152797 0.77796068 0.80237495 1 0.040142 0 0.016714 0.118229 0 3.984529 0 +C C59 1 0.49150101 0.72203554 0.69762483 1 0.040528 0 0.016794 0.118365 0 3.984438 0 +C C60 1 0.00849094 0.22204032 0.19762912 1 0.041168 0 0.016788 0.118307 0 3.984636 0 +C C61 1 0.50849614 0.27796071 0.30237269 1 0.041135 0 0.016746 0.118267 0 3.984652 0 +C C62 1 0.03614098 0.77714705 0.91420473 1 0.505781 0 0.045328 0.098229 0 3.971518 0 +C C63 1 0.53612685 0.72285308 0.58578833 1 0.505534 0 0.045405 0.098155 0 3.971485 0 +C C64 1 0.96386433 0.22285036 0.08579092 1 0.505191 0 0.04531 0.098025 0 3.971578 0 +C C65 1 0.46385262 0.27714118 0.41421013 1 0.505232 0 0.045235 0.097871 0 3.971861 0 +C C66 1 0.66591506 0.56117290 0.00367048 1 0.019333 0 -0.107429 -0.148508 0 4.019681 0 +C C67 1 0.16590652 0.93883722 0.49632977 1 0.019036 0 -0.107403 -0.148499 0 4.01967 0 +C C68 1 0.33407937 0.43885067 0.99633172 1 0.019298 0 -0.107285 -0.1481 0 4.019735 0 +C C69 1 0.83407431 0.06114256 0.50366542 1 0.019082 0 -0.107254 -0.148206 0 4.019858 0 +C C70 1 0.03292894 0.78406755 0.68644508 1 -0.087606 0 -0.089509 -0.12562 0 3.979209 0 +C C71 1 0.53291967 0.71592751 0.81355126 1 -0.088037 0 -0.089551 -0.125559 0 3.978887 0 +C C72 1 0.96707773 0.21592566 0.31355431 1 -0.087454 0 -0.089528 -0.12553 0 3.978868 0 +C C73 1 0.46708020 0.28407373 0.18645095 1 -0.087801 0 -0.089555 -0.125574 0 3.97911 0 +C C74 1 0.34066507 0.55931442 0.01634503 1 -0.09474 0 -0.106751 -0.149554 0 4.018261 0 +C C75 1 0.84067364 0.94069181 0.48365406 1 -0.094948 0 -0.106643 -0.149238 0 4.018705 0 +C C76 1 0.65933208 0.44070557 0.98364874 1 -0.094563 0 -0.106764 -0.149419 0 4.018163 0 +C C77 1 0.15932487 0.05930210 0.51634721 1 -0.094801 0 -0.10662 -0.149074 0 4.017968 0 +C C78 1 0.94746425 0.96039746 0.86118831 1 0.582249 0 0.04782 0.101619 0 3.958669 0 +C C79 1 0.44745820 0.53960681 0.63881282 1 0.515985 0 0.047841 0.101632 0 3.958875 0 +C C80 1 0.05253154 0.03960750 0.13881390 1 0.516691 0 0.047951 0.101764 0 3.958554 0 +C C81 1 0.55252400 0.46038757 0.36118470 1 0.516166 0 0.047888 0.101637 0 3.958613 0 +C C82 1 0.35413513 0.82560341 0.03767319 1 0.784144 0 0.184401 0.286006 0 4.130078 0 +C C83 1 0.85413712 0.67439076 0.46232591 1 0.784396 0 0.184353 0.285978 0 4.129744 0 +C C84 1 0.64587426 0.17442657 0.96232994 1 0.785349 0 0.184441 0.286029 0 4.129088 0 +C C85 1 0.14587364 0.32558577 0.53766553 1 0.784637 0 0.184398 0.285968 0 4.129394 0 +C C86 1 0.94214183 0.58983087 0.74069392 1 -0.107193 0 -0.091063 -0.132983 0 3.988612 0 +C C87 1 0.44211953 0.91016390 0.75930860 1 -0.107182 0 -0.091146 -0.133274 0 3.988907 0 +C C88 1 0.05787844 0.41017058 0.25931390 1 -0.106892 0 -0.091119 -0.133212 0 3.988746 0 +C C89 1 0.55786674 0.08982718 0.24068564 1 -0.107092 0 -0.091007 -0.132899 0 3.988583 0 +C C90 1 0.98969651 0.71629377 0.74284516 1 -0.042532 0 -0.012076 0.04868 0 4.011095 0 +C C91 1 0.48968222 0.78371378 0.75715321 1 -0.042106 0 -0.011999 0.048794 0 4.01112 0 +C C92 1 0.01031152 0.28371409 0.25715610 1 -0.042679 0 -0.012035 0.048775 0 4.010989 0 +C C93 1 0.51031221 0.21628955 0.24284712 1 -0.042468 0 -0.012009 0.048741 0 4.010981 0 +C C94 1 0.50646074 0.62407010 0.02018581 1 -0.071655 0 -0.019385 0.089086 0 4.090867 0 +C C95 1 0.00644517 0.87593310 0.47981328 1 -0.071293 0 -0.019552 0.088802 0 4.09115 0 +C C96 1 0.49353913 0.37596843 0.97981591 1 -0.072142 0 -0.019651 0.08857 0 4.091355 0 +C C97 1 0.99353702 0.12404738 0.52018378 1 -0.072038 0 -0.019682 0.088524 0 4.091033 0 +C C98 1 0.67453421 0.81803004 0.04251177 1 0.73005 0 0.17986 0.289255 0 4.132638 0 +C C99 1 0.17452815 0.68197680 0.45748521 1 0.730027 0 0.179815 0.289166 0 4.132584 0 +C C100 1 0.32549694 0.18198547 0.95748059 1 0.729774 0 0.179668 0.288821 0 4.131903 0 +C C101 1 0.82548261 0.31803695 0.54251371 1 0.729637 0 0.179895 0.289289 0 4.132213 0 +C C102 1 0.97849489 0.60252133 0.62803576 1 -0.015019 0 -0.087573 -0.063474 0 3.9743 0 +C C103 1 0.47848184 0.89747695 0.87196213 1 -0.015331 0 -0.087588 -0.0636 0 3.974176 0 +C C104 1 0.02151314 0.39747769 0.37196925 1 -0.01545 0 -0.087542 -0.063399 0 3.974011 0 +C C105 1 0.52151123 0.10251953 0.12803352 1 -0.0152 0 -0.087591 -0.06355 0 3.974242 0 +C C106 1 0.02877989 0.72754022 0.62975643 1 0.059436 0 -0.093382 -0.077413 0 4.011524 0 +C C107 1 0.52878629 0.77245690 0.87024553 1 0.059602 0 -0.093363 -0.077478 0 4.011057 0 +C C108 1 0.97120774 0.27245565 0.37025140 1 0.059356 0 -0.093342 -0.077427 0 4.010786 0 +C C109 1 0.47121086 0.22754463 0.12975434 1 0.059699 0 -0.093299 -0.077377 0 4.010859 0 +C C110 1 0.93504704 0.53380354 0.68368093 1 -0.10234 0 -0.092912 -0.08322 0 4.022929 0 +C C111 1 0.43503492 0.96618784 0.81631878 1 -0.102215 0 -0.092831 -0.082926 0 4.022689 0 +C C112 1 0.06495691 0.46619041 0.31632737 1 -0.102325 0 -0.09288 -0.083145 0 4.022759 0 +C C113 1 0.56495407 0.03380987 0.18367453 1 -0.102435 0 -0.092914 -0.08313 0 4.023101 0 +N N114 1 0.99204010 0.89829486 0.91561819 1 -1.237652 0 -0.319876 -0.232951 0 3.531322 0 +N N115 1 0.49203065 0.60170106 0.58438394 1 -1.23762 0 -0.319873 -0.232778 0 3.531218 0 +N N116 1 0.00796249 0.10170532 0.08438495 1 -1.237971 0 -0.31983 -0.232732 0 3.531327 0 +N N117 1 0.50795018 0.39828918 0.41561686 1 -1.237419 0 -0.319821 -0.232731 0 3.531173 0 +N N118 1 0.21920268 0.88452565 0.03752532 1 -1.269287 0 -0.348045 -0.439533 0 3.174068 0 +N N119 1 0.71919023 0.61546823 0.46247968 1 -1.26952 0 -0.348018 -0.439543 0 3.173999 0 +N N120 1 0.78081623 0.11547343 0.96247922 1 -1.269568 0 -0.348106 -0.439755 0 3.173222 0 +N N121 1 0.28082189 0.38451468 0.53752018 1 -1.269512 0 -0.348025 -0.43958 0 3.173636 0 +N N122 1 0.81345197 0.87121370 0.04734832 1 -1.244471 0 -0.357526 -0.449377 0 3.139921 0 +N N123 1 0.31344983 0.62878661 0.45265260 1 -1.244493 0 -0.357477 -0.449325 0 3.1396 0 +N N124 1 0.18655198 0.12878690 0.95265154 1 -1.243995 0 -0.357354 -0.449169 0 3.139106 0 +N N125 1 0.68653508 0.37121371 0.54734211 1 -1.243924 0 -0.357636 -0.44955 0 3.139667 0 diff --git a/qmof_database/relaxed_structures/qmof-6551f9b.cif b/qmof_database/relaxed_structures/qmof-6551f9b.cif new file mode 100644 index 0000000000000000000000000000000000000000..92dbe9cd681ea0d7de66ccdf2e89c0b5f0a81c23 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6551f9b.cif @@ -0,0 +1,137 @@ +# generated using pymatgen +data_ZnH21C23NO6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 11.89516232 +_cell_length_b 13.06703391 +_cell_length_c 16.04248330 +_cell_angle_alpha 88.38927685 +_cell_angle_beta 84.64788367 +_cell_angle_gamma 82.70043564 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH21C23NO6 +_chemical_formula_sum 'Zn2 H42 C46 N2 O12' +_cell_volume 2462.22913076 +_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 0.62182043 0.50203494 0.48064010 1 1.308241 0 0.676617 0.853191 0 2.37402 0 +Zn Zn1 1 0.37816201 0.49796643 0.51937067 1 1.308803 0 0.676775 0.853477 0 2.373713 0 +H H2 1 0.30491495 0.57996974 0.04003809 1 0.091713 0 0.099184 0.086199 0 0.994727 0 +H H3 1 0.73517457 0.95979335 0.48340917 1 0.053841 0 0.093436 0.09432 0 1.040011 0 +H H4 1 0.80723203 0.42449620 0.57874644 1 0.131239 0 0.129203 0.111068 0 1.005375 0 +H H5 1 0.19275607 0.57548697 0.42122684 1 0.131122 0 0.129277 0.111296 0 1.00515 0 +H H6 1 0.88065649 0.03120008 0.53430133 1 0.018881 0 0.082146 0.104967 0 1.017553 0 +H H7 1 0.88386866 0.03187989 0.42350435 1 0.007774 0 0.082007 0.104957 0 1.0118 0 +H H8 1 0.95424393 0.12125917 0.47339655 1 0.009238 0 0.082771 0.106402 0 1.014158 0 +H H9 1 0.77441658 0.21280385 0.42772002 1 0.05624 0 0.098882 0.108498 0 0.962188 0 +H H10 1 0.77184095 0.21215796 0.53562541 1 0.020164 0 0.090647 0.089826 0 1.008357 0 +H H11 1 0.11611471 0.96813559 0.57647931 1 0.007905 0 0.082034 0.104996 0 1.011921 0 +H H12 1 0.11936136 0.96880259 0.46567524 1 0.018493 0 0.0822 0.105016 0 1.017349 0 +H H13 1 0.69506769 0.42000158 0.95997502 1 0.091765 0 0.099236 0.086345 0 0.994677 0 +H H14 1 0.04574124 0.87875561 0.52657766 1 0.010056 0 0.082677 0.10636 0 1.014126 0 +H H15 1 0.22815383 0.78782467 0.46439231 1 0.020187 0 0.09063 0.089867 0 1.008246 0 +H H16 1 0.22555922 0.78721758 0.57229772 1 0.056404 0 0.09889 0.108454 0 0.962128 0 +H H17 1 0.84470624 0.71585916 0.27392679 1 0.05417 0 0.099922 0.059225 0 0.994163 0 +H H18 1 0.77573189 0.76108862 0.37250591 1 0.024675 0 0.096901 0.049423 0 0.996356 0 +H H19 1 0.58763056 0.72919155 0.32784561 1 0.076715 0 0.094563 0.140385 0 1.008339 0 +H H20 1 0.65310954 0.81559539 0.25591408 1 0.042245 0 0.092507 0.123654 0 0.996121 0 +H H21 1 0.65417793 0.68353475 0.22951175 1 0.037986 0 0.093173 0.12937 0 0.999146 0 +H H22 1 0.22421340 0.23889076 0.62753265 1 0.024697 0 0.096826 0.049322 0 0.996271 0 +H H23 1 0.15526465 0.28418926 0.72609520 1 0.053808 0 0.099962 0.059286 0 0.993959 0 +H H24 1 0.47477370 0.67596958 0.94198452 1 0.051182 0 0.102068 0.088925 0 0.990354 0 +H H25 1 0.34582493 0.31651596 0.77045880 1 0.038325 0 0.093194 0.129494 0 0.999177 0 +H H26 1 0.34685688 0.18444754 0.74412576 1 0.041828 0 0.092565 0.123715 0 0.996127 0 +H H27 1 0.41235005 0.27077619 0.67214276 1 0.076643 0 0.094596 0.140527 0 1.007905 0 +H H28 1 0.03587128 0.21175608 0.62426773 1 0.030326 0 0.09399 0.042853 0 1.00572 0 +H H29 1 0.90766207 0.27188991 0.58567341 1 0.057453 0 0.09915 0.055415 0 1.026121 0 +H H30 1 0.81208237 0.28095525 0.73274189 1 0.060804 0 0.099304 0.138372 0 0.985462 0 +H H31 1 0.86511272 0.15147841 0.70543663 1 0.03142 0 0.09872 0.134686 0 0.987044 0 +H H32 1 0.94053373 0.22038453 0.77127089 1 0.049874 0 0.0938 0.125668 0 0.994054 0 +H H33 1 0.09240696 0.72809543 0.41425760 1 0.057553 0 0.099192 0.055607 0 1.02606 0 +H H34 1 0.96410569 0.78821170 0.37580192 1 0.029339 0 0.094206 0.042946 0 1.005991 0 +H H35 1 0.52521317 0.32400168 0.05802768 1 0.05104 0 0.102086 0.088987 0 0.990494 0 +H H36 1 0.05921517 0.77974157 0.22873425 1 0.047454 0 0.093702 0.125478 0 0.994123 0 +H H37 1 0.13470262 0.84861536 0.29453526 1 0.031534 0 0.098531 0.134497 0 0.986831 0 +H H38 1 0.18774178 0.71918799 0.26711639 1 0.061097 0 0.099333 0.138378 0 0.986057 0 +H H39 1 0.36501653 0.39938394 0.94324152 1 0.069516 0 0.100411 0.087538 0 0.994263 0 +H H40 1 0.63496742 0.60058352 0.05677032 1 0.070377 0 0.100413 0.087551 0 0.994466 0 +H H41 1 0.37101804 0.19248038 0.51108032 1 0.1012 0 0.101371 0.108028 0 1.022758 0 +H H42 1 0.62896337 0.80751573 0.48891937 1 0.101281 0 0.10139 0.108091 0 1.022827 0 +H H43 1 0.26482301 0.04020858 0.51659869 1 0.05344 0 0.093442 0.094357 0 1.04003 0 +C C44 1 0.45950256 0.70063899 0.49811180 1 1.519715 0 0.217654 0.594834 0 4.159097 0 +C C45 1 0.44715667 0.03277326 0.50401764 1 0.079643 0 -0.011507 0.07787 0 4.057885 0 +C C46 1 0.03897554 0.41827276 0.59379876 1 0.528547 0 0.083706 0.066597 0 4.061068 0 +C C47 1 0.96101403 0.58172660 0.40616980 1 0.527518 0 0.083634 0.066529 0 4.061528 0 +C C48 1 0.15416785 0.43122462 0.59142088 1 1.103384 0 0.202776 0.269654 0 4.089164 0 +C C49 1 0.84582572 0.56876237 0.40854698 1 1.102835 0 0.202722 0.269493 0 4.088932 0 +C C50 1 0.14438532 0.53588595 0.47018119 1 0.578453 0 0.066893 0.086735 0 3.873702 0 +C C51 1 0.85560270 0.46410487 0.52979821 1 0.575965 0 0.067057 0.087036 0 3.873791 0 +C C52 1 0.02670256 0.53072245 0.46835760 1 0.046887 0 -0.005985 -0.034082 0 4.043315 0 +C C53 1 0.97329093 0.46926534 0.53160713 1 -0.007869 0 -0.006104 -0.034326 0 4.043402 0 +C C54 1 0.47213665 0.49607904 0.34018724 1 1.675119 0 0.216639 0.668812 0 4.251789 0 +C C55 1 0.54046467 0.29936274 0.50188814 1 1.519949 0 0.217226 0.594072 0 4.160064 0 +C C56 1 0.52787071 0.50392580 0.65982242 1 1.677099 0 0.216674 0.66887 0 4.251322 0 +C C57 1 0.48557392 0.59793792 0.96893225 1 -0.008054 0 -0.07008 -0.07461 0 3.633807 0 +C C58 1 0.51441775 0.40203555 0.03108271 1 -0.008021 0 -0.070062 -0.074513 0 3.634139 0 +C C59 1 0.39165897 0.54441419 0.02180672 1 -0.064157 0 -0.071402 -0.079952 0 3.640085 0 +C C60 1 0.60833091 0.45556009 0.97820648 1 -0.065063 0 -0.071403 -0.080354 0 3.640512 0 +C C61 1 0.46471682 0.49929414 0.25057125 1 0.202993 0 -0.059443 -0.202836 0 4.011207 0 +C C62 1 0.53530275 0.50070746 0.74943389 1 0.20366 0 -0.059469 -0.202519 0 4.010993 0 +C C63 1 0.57543143 0.55582933 0.03049719 1 -0.029941 0 -0.072206 -0.078924 0 3.638276 0 +C C64 1 0.42455855 0.44414422 0.96951165 1 -0.028488 0 -0.072356 -0.079407 0 3.638056 0 +C C65 1 0.48106989 0.50248536 0.08579780 1 0.112623 0 0.006338 0.125097 0 3.803744 0 +C C66 1 0.34419943 0.98791361 0.51058199 1 -0.076353 0 -0.100772 -0.204161 0 3.969787 0 +C C67 1 0.51892413 0.49748275 0.91420961 1 0.111451 0 0.006241 0.125724 0 3.804156 0 +C C68 1 0.46744507 0.50189202 0.17436798 1 -0.529082 0 -0.044322 -0.070469 0 4.116595 0 +C C69 1 0.53254680 0.49808685 0.82564564 1 -0.529276 0 -0.044236 -0.071202 0 4.116836 0 +C C70 1 0.55152291 0.18325110 0.49916915 1 -0.027282 0 -0.016775 -0.085619 0 3.915418 0 +C C71 1 0.44847298 0.81674404 0.50082710 1 -0.026788 0 -0.016749 -0.085607 0 3.915357 0 +C C72 1 0.77146311 0.16057529 0.48266693 1 0.028887 0 -0.165387 -0.146642 0 3.989556 0 +C C73 1 0.87770473 0.08163782 0.47833647 1 -0.053164 0 -0.246335 -0.351974 0 4.012678 0 +C C74 1 0.22853429 0.83942821 0.51733843 1 0.028926 0 -0.165343 -0.146435 0 3.989462 0 +C C75 1 0.12228961 0.91837051 0.52165218 1 -0.053925 0 -0.246354 -0.352145 0 4.012604 0 +C C76 1 0.77086143 0.71028454 0.31957427 1 0.4118 0 -0.059449 0.096595 0 3.883574 0 +C C77 1 0.65579336 0.01208615 0.48941937 1 -0.076389 0 -0.100743 -0.204261 0 3.969568 0 +C C78 1 0.65940855 0.73606874 0.28082935 1 -0.07524 0 -0.243406 -0.396599 0 3.958464 0 +C C79 1 0.22911268 0.28973010 0.68043248 1 0.41127 0 -0.059355 0.097003 0 3.883312 0 +C C80 1 0.34056587 0.26395059 0.71916919 1 -0.074712 0 -0.243551 -0.397096 0 3.958338 0 +C C81 1 0.95751696 0.26480091 0.64040094 1 0.399805 0 -0.065436 0.077899 0 3.918322 0 +C C82 1 0.88977155 0.22761800 0.71713571 1 -0.076451 0 -0.239671 -0.393541 0 3.966521 0 +C C83 1 0.04245171 0.73520321 0.35958826 1 0.400834 0 -0.06579 0.07713 0 3.918859 0 +C C84 1 0.11005981 0.77247650 0.28281451 1 -0.074388 0 -0.239458 -0.392975 0 3.966837 0 +C C85 1 0.34128759 0.88236865 0.50962632 1 -0.019697 0 -0.004147 0.107977 0 3.913906 0 +C C86 1 0.65870264 0.11763101 0.49038956 1 -0.01979 0 -0.004092 0.108241 0 3.913841 0 +C C87 1 0.54971184 0.85981314 0.49464026 1 -0.057566 0 -0.085201 -0.1388 0 3.959958 0 +C C88 1 0.45027981 0.14018885 0.50537112 1 -0.057082 0 -0.085195 -0.138698 0 3.959885 0 +C C89 1 0.55283489 0.96722952 0.49599186 1 0.018318 0 -0.011502 0.078148 0 4.057544 0 +N N90 1 0.79651067 0.51115378 0.47057071 1 -1.223764 0 -0.311804 -0.255748 0 3.508359 0 +N N91 1 0.20348103 0.48883473 0.52940162 1 -1.226007 0 -0.311824 -0.255849 0 3.508737 0 +O O92 1 0.56050424 0.65445808 0.48423885 1 -1.176339 0 -0.319832 -0.560565 0 2.385537 0 +O O93 1 0.22600207 0.39501887 0.64826341 1 -1.062946 0 -0.166434 -0.191057 0 2.558276 0 +O O94 1 0.98931640 0.36510017 0.65897228 1 -1.067813 0 -0.195668 -0.210594 0 2.530919 0 +O O95 1 0.01067017 0.63490312 0.34099392 1 -1.067354 0 -0.195556 -0.210405 0 2.530551 0 +O O96 1 0.43945192 0.34554835 0.51561277 1 -1.177371 0 -0.319693 -0.560264 0 2.38669 0 +O O97 1 0.36993550 0.65633149 0.50935615 1 -1.16311 0 -0.309857 -0.54022 0 2.362864 0 +O O98 1 0.63004948 0.34367988 0.49081075 1 -1.162739 0 -0.309655 -0.539892 0 2.362265 0 +O O99 1 0.57272643 0.48913210 0.36252160 1 -1.141954 0 -0.311684 -0.538768 0 2.299969 0 +O O100 1 0.42729785 0.51069528 0.63749666 1 -1.142409 0 -0.311519 -0.538642 0 2.300204 0 +O O101 1 0.37977065 0.50078937 0.38765174 1 -1.159005 0 -0.318009 -0.560342 0 2.283148 0 +O O102 1 0.62022926 0.49941971 0.61234822 1 -1.16059 0 -0.31813 -0.560377 0 2.282469 0 +O O103 1 0.77399209 0.60497048 0.35169752 1 -1.063544 0 -0.16654 -0.190864 0 2.557702 0 diff --git a/qmof_database/relaxed_structures/qmof-6581895.cif b/qmof_database/relaxed_structures/qmof-6581895.cif new file mode 100644 index 0000000000000000000000000000000000000000..ff58d6fb88a4ce5af3ecd931a9e75af86c1ca1b5 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6581895.cif @@ -0,0 +1,145 @@ +# generated using pymatgen +data_CuH22C16S2(NO4)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.17294192 +_cell_length_b 8.25861240 +_cell_length_c 16.19129555 +_cell_angle_alpha 90.00082617 +_cell_angle_beta 89.99946851 +_cell_angle_gamma 102.24009916 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH22C16S2(NO4)2 +_chemical_formula_sum 'Cu2 H44 C32 S4 N4 O16' +_cell_volume 937.34521868 +_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 0.99999581 0.99998688 0.49999858 1 1.002311 0.675714 1.593906 0.503 1.021586 0.779764 1.956168 0.633 1.10843 0.845286 1.899532 0.724 0.740029 0.956502 0.732639 2.011014 0.575 +Cu Cu1 1 0.99999956 0.50001287 0.99999687 1 1.002365 0.675729 1.593876 0.503 1.02165 0.779776 1.956159 0.633 1.108494 0.845293 1.89951 0.724 0.740061 0.956576 0.732651 2.010992 0.575 +H H2 1 0.81660865 0.42620736 0.51787683 1 0.117031 0.000268 0.963855 0.0 0.124227 0.000271 1.027658 0.0 0.128371 0.000189 1.024815 0.0 0.10887 0.121084 0.000354 1.030032 0.0 +H H3 1 0.18339760 0.07379705 0.01786935 1 0.11704 0.00026 0.963874 0.0 0.124217 0.000271 1.027715 0.0 0.128358 0.000189 1.024879 0.0 0.108861 0.121076 0.000355 1.030086 0.0 +H H4 1 0.18338900 0.57377348 0.48212312 1 0.117028 0.000265 0.964 0.0 0.124271 0.000271 1.027761 0.0 0.128416 0.000189 1.024911 0.0 0.108849 0.121128 0.000354 1.030134 0.0 +H H5 1 0.81660923 0.92620359 0.98212813 1 0.117055 0.000264 0.963762 0.0 0.124228 0.000271 1.027622 0.0 0.12837 0.000189 1.024782 0.0 0.108859 0.121087 0.000355 1.029994 0.0 +H H6 1 0.46413413 0.73027145 0.40612670 1 0.107823 -4e-06 0.946354 0.0 0.120798 6e-06 1.001494 0.0 0.124132 3e-06 0.99964 0.0 0.111487 0.118328 1.1e-05 1.003057 0.0 +H H7 1 0.53586637 0.76970863 0.90613053 1 0.107903 -5e-06 0.946466 0.0 0.12084 6e-06 1.001601 0.0 0.124167 3e-06 0.999758 0.0 0.111571 0.118379 1.1e-05 1.003142 0.0 +H H8 1 0.53586258 0.26970568 0.59387449 1 0.107875 -1e-06 0.946215 0.0 0.120771 6e-06 1.001431 0.0 0.1241 3e-06 0.999585 0.0 0.11152 0.118311 1.1e-05 1.002977 0.0 +H H9 1 0.46414108 0.23029449 0.09386757 1 0.107858 -2e-06 0.946427 0.0 0.120737 6e-06 1.001639 0.0 0.124066 3e-06 0.999794 0.0 0.111523 0.118279 1.1e-05 1.003176 0.0 +H H10 1 0.95156372 0.71324176 0.62051794 1 0.12166 -0.000465 0.952717 0.0 0.133067 -0.000272 1.019527 0.0 0.135793 -0.000262 1.018123 0.0 0.104733 0.131136 -0.000259 1.020379 0.0 +H H11 1 0.04844436 0.78678434 0.12051879 1 0.121619 -0.000472 0.952798 0.0 0.132963 -0.000272 1.019656 0.0 0.135687 -0.000262 1.018256 0.0 0.10467 0.131038 -0.000259 1.020497 0.0 +H H12 1 0.04843132 0.28674531 0.37948263 1 0.121631 -0.000468 0.952637 0.0 0.133007 -0.000272 1.019481 0.0 0.135738 -0.000262 1.018077 0.0 0.104746 0.131079 -0.000259 1.020325 0.0 +H H13 1 0.95155432 0.21323372 0.87948425 1 0.121616 -0.000469 0.952768 0.0 0.133054 -0.000272 1.019563 0.0 0.135782 -0.000262 1.018155 0.0 0.104735 0.131126 -0.000259 1.020408 0.0 +H H14 1 0.96092691 0.87157189 0.69572249 1 0.127394 -0.000284 0.922652 0.0 0.1421 -0.0001 0.982988 0.0 0.144749 -9.4e-05 0.981995 0.0 0.109996 0.140087 -9.4e-05 0.983714 0.0 +H H15 1 0.03906143 0.62845378 0.19572283 1 0.127378 -0.000294 0.922655 0.0 0.142158 -0.0001 0.982889 0.0 0.144816 -9.4e-05 0.981871 0.0 0.110056 0.140149 -9.4e-05 0.983617 0.0 +H H16 1 0.03907310 0.12842383 0.30427437 1 0.127351 -0.000288 0.922623 0.0 0.142065 -0.0001 0.982933 0.0 0.144717 -9.4e-05 0.981938 0.0 0.109956 0.14005 -9.4e-05 0.983664 0.0 +H H17 1 0.96093569 0.37155810 0.80427835 1 0.127348 -0.000289 0.922633 0.0 0.142091 -0.0001 0.982945 0.0 0.144741 -9.4e-05 0.98195 0.0 0.110005 0.140079 -9.4e-05 0.983674 0.0 +H H18 1 0.74257293 0.51723994 0.69960707 1 0.079946 2.4e-05 0.945326 0.0 0.096432 4e-06 1.007267 0.0 0.096892 4e-06 1.008811 0.0 0.09341 0.095995 6e-06 1.006321 0.0 +H H19 1 0.25743822 0.98277699 0.19961156 1 0.079874 2.5e-05 0.945332 0.0 0.096364 4e-06 1.007279 0.0 0.096822 4e-06 1.008826 0.0 0.093376 0.09593 6e-06 1.006331 0.0 +H H20 1 0.25742183 0.48275706 0.30040152 1 0.079922 2.3e-05 0.945383 0.0 0.096459 4e-06 1.007296 0.0 0.096919 5e-06 1.008835 0.0 0.09344 0.096024 6e-06 1.006348 0.0 +H H21 1 0.74256554 0.01723360 0.80039395 1 0.079942 2.4e-05 0.945236 0.0 0.096436 4e-06 1.007194 0.0 0.096894 4e-06 1.008741 0.0 0.093423 0.096 6e-06 1.006243 0.0 +H H22 1 0.80760990 0.65256781 0.78475257 1 0.086949 0.000123 0.939183 0.0 0.104335 6e-05 0.996286 0.0 0.10558 2.3e-05 0.996024 0.0 0.095331 0.103197 9.5e-05 0.996835 0.0 +H H23 1 0.19238896 0.84745138 0.28475510 1 0.087012 0.000125 0.939162 0.0 0.104379 6e-05 0.996268 0.0 0.105629 2.3e-05 0.995999 0.0 0.095363 0.103252 9.5e-05 0.996803 0.0 +H H24 1 0.19239292 0.34743906 0.21525047 1 0.087012 0.000125 0.93922 0.0 0.104375 6e-05 0.996365 0.0 0.105577 2.3e-05 0.996151 0.0 0.095332 0.103228 9.5e-05 0.996924 0.0 +H H25 1 0.80761000 0.15255676 0.71524794 1 0.086951 0.000128 0.9392 0.0 0.104343 6e-05 0.996293 0.0 0.105591 2.3e-05 0.996026 0.0 0.095324 0.103191 9.5e-05 0.996859 0.0 +H H26 1 0.43012213 0.57158095 0.71385820 1 0.073629 0.00023 0.932665 0.0 0.086361 0.00015 0.999326 0.0 0.087008 7.9e-05 0.999248 0.0 0.105093 0.085674 0.000221 0.999638 0.0 +H H27 1 0.56988354 0.92842646 0.21386340 1 0.07359 0.000228 0.932671 0.0 0.086343 0.00015 0.999331 0.0 0.086995 7.9e-05 0.999244 0.0 0.105042 0.085659 0.000221 0.999643 0.0 +H H28 1 0.56987791 0.42842594 0.28615225 1 0.073634 0.00023 0.932615 0.0 0.086334 0.00015 0.999294 0.0 0.086982 7.9e-05 0.999214 0.0 0.105052 0.085649 0.000221 0.9996 0.0 +H H29 1 0.43011834 0.07157670 0.78614396 1 0.073626 0.000232 0.932701 0.0 0.086344 0.00015 0.999366 0.0 0.086989 7.9e-05 0.999294 0.0 0.105089 0.085659 0.000221 0.999677 0.0 +H H30 1 0.51224557 0.74604334 0.77703891 1 0.064806 -0.000145 0.954617 0.0 0.079011 -6.6e-05 1.020451 0.0 0.079516 -6.4e-05 1.020091 0.0 0.100368 0.078355 -6.5e-05 1.021048 0.0 +H H31 1 0.48774331 0.75396331 0.27704195 1 0.064793 -0.000148 0.954595 0.0 0.079015 -6.6e-05 1.020406 0.0 0.079518 -6.4e-05 1.020051 0.0 0.100387 0.078363 -6.5e-05 1.021003 0.0 +H H32 1 0.48776268 0.25396846 0.22296413 1 0.064848 -0.000146 0.954538 0.0 0.07902 -6.6e-05 1.020357 0.0 0.079525 -6.4e-05 1.02 0.0 0.100375 0.078338 -6.5e-05 1.020981 0.0 +H H33 1 0.51224727 0.24603372 0.72295924 1 0.064843 -0.000143 0.954607 0.0 0.079037 -6.6e-05 1.020431 0.0 0.079544 -6.4e-05 1.020069 0.0 0.100378 0.078386 -6.5e-05 1.021026 0.0 +H H34 1 0.26101188 0.73344826 0.61643521 1 0.106775 -6.8e-05 0.962828 0.0 0.125157 -8.4e-05 1.030125 0.0 0.125343 -8.4e-05 1.03089 0.0 0.106293 0.12484 -7.5e-05 1.029666 0.0 +H H35 1 0.73898798 0.76655049 0.11643849 1 0.106712 -6.8e-05 0.962726 0.0 0.125094 -8.4e-05 1.030048 0.0 0.125278 -8.4e-05 1.030814 0.0 0.106252 0.124772 -7.5e-05 1.029594 0.0 +H H36 1 0.73898736 0.26654995 0.38356412 1 0.106742 -6.6e-05 0.962862 0.0 0.125115 -8.4e-05 1.030171 0.0 0.125298 -8.4e-05 1.03093 0.0 0.106286 0.124796 -7.5e-05 1.029712 0.0 +H H37 1 0.26101036 0.23345517 0.88356023 1 0.106769 -6.1e-05 0.962757 0.0 0.12517 -8.4e-05 1.030013 0.0 0.125353 -8.4e-05 1.030782 0.0 0.106306 0.124851 -7.5e-05 1.029555 0.0 +H H38 1 0.40251640 0.91173231 0.56644821 1 0.1217 0.000204 0.939185 0.0 0.139021 0.000171 1.005149 0.0 0.141053 7.5e-05 1.003149 0.0 0.110726 0.137569 0.000265 1.006456 0.0 +H H39 1 0.59747780 0.58826768 0.06644769 1 0.121701 0.000206 0.939174 0.0 0.139019 0.000171 1.00516 0.0 0.141052 7.5e-05 1.00316 0.0 0.11072 0.137566 0.000264 1.006464 0.0 +H H40 1 0.59748594 0.08826712 0.43355544 1 0.121654 0.000202 0.939148 0.0 0.138943 0.000171 1.005163 0.0 0.140975 7.5e-05 1.003161 0.0 0.110682 0.137489 0.000265 1.006471 0.0 +H H41 1 0.40251343 0.41174299 0.93354855 1 0.121717 0.00021 0.939151 0.0 0.139024 0.000171 1.005124 0.0 0.141055 7.5e-05 1.003125 0.0 0.110737 0.137572 0.000265 1.006429 0.0 +H H42 1 0.33253398 0.92240676 0.67197177 1 0.109985 -0.000132 0.942141 0.0 0.131931 -8.1e-05 1.002569 0.0 0.132157 -7.9e-05 1.002875 0.0 0.106976 0.13151 -7.6e-05 1.002553 0.0 +H H43 1 0.66745615 0.57759099 0.17197149 1 0.109898 -0.000126 0.942118 0.0 0.131878 -8.1e-05 1.002532 0.0 0.132104 -7.8e-05 1.002839 0.0 0.106944 0.131454 -7.6e-05 1.002518 0.0 +H H44 1 0.66746324 0.07758898 0.32803189 1 0.109897 -0.00013 0.942173 0.0 0.131843 -8.1e-05 1.002614 0.0 0.132066 -7.9e-05 1.002922 0.0 0.106952 0.131422 -7.6e-05 1.002593 0.0 +H H45 1 0.33253708 0.42241098 0.82802414 1 0.109973 -0.000123 0.942207 0.0 0.131899 -8.1e-05 1.002645 0.0 0.132123 -7.8e-05 1.002955 0.0 0.106965 0.131477 -7.6e-05 1.002629 0.0 +C C46 1 0.65590820 0.58625920 0.45658373 1 -0.121112 -0.000692 3.747106 0.0 -0.095683 -6.1e-05 3.991528 0.0 -0.101348 -6.6e-05 4.012375 0.0 -0.018213 -0.092163 -5.8e-05 3.977762 0.0 +C C47 1 0.34409399 0.91373705 0.95658205 1 -0.120994 -0.000697 3.747 0.0 -0.095566 -5.8e-05 3.991419 0.0 -0.101212 -6.4e-05 4.012244 0.0 -0.018177 -0.092082 -5.8e-05 3.977699 0.0 +C C48 1 0.34408650 0.41371546 0.54341622 1 -0.120815 -0.000655 3.746889 0.0 -0.095367 -6.1e-05 3.991273 0.0 -0.101023 -6.3e-05 4.012109 0.0 -0.018127 -0.091878 -5.8e-05 3.977548 0.0 +C C49 1 0.65591597 0.08627598 0.04340988 1 -0.120985 -0.000666 3.746979 0.0 -0.09552 -6e-05 3.991365 0.0 -0.101184 -6.5e-05 4.012214 0.0 -0.018175 -0.091995 -5.8e-05 3.97759 0.0 +C C50 1 0.67855519 0.45918805 0.51023241 1 -0.051488 3.2e-05 3.700631 0.0 -0.074425 0.000129 3.951086 0.0 -0.074525 7e-05 3.96934 0.0 -0.079305 -0.074357 0.000191 3.939089 0.0 +C C51 1 0.32144417 0.04080504 0.01022408 1 -0.051585 6.2e-05 3.700533 0.0 -0.07454 0.000127 3.951044 0.0 -0.074645 6.8e-05 3.969294 0.0 -0.079347 -0.07446 0.000191 3.939054 0.0 +C C52 1 0.32143828 0.54079282 0.48976693 1 -0.051576 1.2e-05 3.700598 0.0 -0.074571 0.000129 3.951057 0.0 -0.074672 6.7e-05 3.969312 0.0 -0.079302 -0.074491 0.000191 3.939066 0.0 +C C53 1 0.67856808 0.95920053 0.98977031 1 -0.051478 2.5e-05 3.700045 0.0 -0.074464 0.000128 3.950581 0.0 -0.074559 6.9e-05 3.968829 0.0 -0.079296 -0.074396 0.000191 3.938582 0.0 +C C54 1 0.47864462 0.62807140 0.44638805 1 -0.05378 -0.000107 3.71768 0.0 -0.080455 -8.7e-05 3.970427 0.0 -0.080219 -9.7e-05 3.988856 0.0 -0.078608 -0.080596 -6e-05 3.958174 0.0 +C C55 1 0.52135705 0.87191095 0.94638405 1 -0.053992 -0.000115 3.717401 0.0 -0.080622 -8.7e-05 3.970187 0.0 -0.080387 -9.9e-05 3.988605 0.0 -0.078751 -0.080755 -5.9e-05 3.957947 0.0 +C C56 1 0.52135195 0.37191070 0.55361129 1 -0.054044 -0.000143 3.717807 0.0 -0.080674 -8.6e-05 3.970596 0.0 -0.080436 -0.0001 3.989021 0.0 -0.078744 -0.080808 -6e-05 3.958359 0.0 +C C57 1 0.47865350 0.12809339 0.05360911 1 -0.053864 -0.000152 3.717483 0.0 -0.080452 -8.6e-05 3.970224 0.0 -0.080213 -9.8e-05 3.988651 0.0 -0.078665 -0.080598 -5.9e-05 3.957969 0.0 +C C58 1 0.72015269 0.84018116 0.61648958 1 0.526206 -0.006244 3.764815 -0.007 0.48513 -0.001138 4.057674 -0.002 0.516451 -0.001476 4.060579 -0.002 0.245094 0.464121 -0.000662 4.05443 -0.002 +C C59 1 0.27983993 0.65982757 0.11649282 1 0.526394 -0.006259 3.76455 -0.007 0.485203 -0.001137 4.057475 -0.002 0.516526 -0.001476 4.060378 -0.002 0.245194 0.46419 -0.000662 4.054238 -0.002 +C C60 1 0.27984329 0.15980963 0.38350975 1 0.525893 -0.006256 3.765162 -0.007 0.484823 -0.001136 4.058016 -0.002 0.516147 -0.001476 4.060931 -0.002 0.245011 0.463809 -0.000661 4.054771 -0.002 +C C61 1 0.72015332 0.34018557 0.88350651 1 0.526246 -0.006257 3.764879 -0.007 0.485158 -0.001136 4.057725 -0.002 0.516482 -0.001477 4.06063 -0.002 0.245176 0.464149 -0.000662 4.054483 -0.002 +C C62 1 0.86520680 0.76938200 0.66330367 1 -0.266001 0.00355 3.662079 0.005 -0.31233 0.001485 3.921093 0.003 -0.318697 0.000525 3.929052 0.002 -0.158506 -0.307439 0.00233 3.91491 0.003 +C C63 1 0.13479496 0.73063903 0.16330435 1 -0.265871 0.003574 3.662042 0.005 -0.312218 0.001485 3.921207 0.003 -0.318583 0.000524 3.929174 0.002 -0.158425 -0.30733 0.002329 3.915029 0.003 +C C64 1 0.13479196 0.23060877 0.33669690 1 -0.265758 0.00356 3.661883 0.005 -0.312002 0.001484 3.920812 0.003 -0.318376 0.000525 3.928775 0.002 -0.158421 -0.307113 0.002329 3.914624 0.003 +C C65 1 0.86520417 0.26937531 0.83669684 1 -0.265917 0.003564 3.662076 0.005 -0.312305 0.001484 3.921121 0.003 -0.31867 0.000525 3.929078 0.002 -0.15853 -0.307416 0.002328 3.914936 0.003 +C C66 1 0.74647681 0.64277978 0.72253899 1 -0.103906 -0.000124 3.61976 0.0 -0.144848 -8.4e-05 3.877579 0.0 -0.145226 -0.000215 3.890012 0.0 -0.159103 -0.144484 6.4e-05 3.869124 0.0 +C C67 1 0.25351872 0.85723784 0.22254195 1 -0.104082 -0.000139 3.619691 0.0 -0.145017 -8.4e-05 3.877555 0.0 -0.1454 -0.000215 3.889988 0.0 -0.159205 -0.144659 6.4e-05 3.869105 0.0 +C C68 1 0.25352028 0.35722092 0.27746529 1 -0.104068 -0.000122 3.619815 0.0 -0.145144 -8.4e-05 3.877713 0.0 -0.14549 -0.000215 3.890154 0.0 -0.159185 -0.14477 6.4e-05 3.869254 0.0 +C C69 1 0.74647669 0.14277281 0.77746109 1 -0.103953 -0.000138 3.619599 0.0 -0.144919 -8.5e-05 3.877441 0.0 -0.145298 -0.000216 3.889871 0.0 -0.159153 -0.144545 6.4e-05 3.868988 0.0 +C C70 1 0.54579490 0.68147984 0.72142353 1 0.000722 0.000931 3.595869 0.001 -0.05856 0.000757 3.854875 0.001 -0.054619 0.000549 3.867295 0.001 -0.056983 -0.061036 0.000926 3.846649 0.001 +C C71 1 0.45420231 0.81852781 0.22142595 1 0.000852 0.000937 3.595846 0.001 -0.058511 0.000757 3.854815 0.001 -0.05457 0.000549 3.867239 0.001 -0.056923 -0.060993 0.000926 3.846594 0.001 +C C72 1 0.45420590 0.31852456 0.27858321 1 0.000643 0.000927 3.595651 0.001 -0.058452 0.000758 3.854442 0.001 -0.054508 0.000549 3.866854 0.001 -0.056941 -0.060909 0.000926 3.846217 0.001 +C C73 1 0.54579324 0.18147787 0.77857709 1 0.000676 0.000925 3.59588 0.001 -0.058579 0.000757 3.854835 0.001 -0.05464 0.000549 3.867258 0.001 -0.056979 -0.061057 0.000926 3.846603 0.001 +C C74 1 0.37618338 0.84299053 0.62452737 1 -0.167544 0.000158 3.625901 0.0 -0.270893 0.000128 3.873603 0.0 -0.266723 4e-06 3.88242 0.0 -0.133835 -0.273143 0.000262 3.867487 0.0 +C C75 1 0.62380895 0.65701219 0.12452848 1 -0.167396 0.000147 3.625883 0.0 -0.270816 0.000128 3.873553 0.0 -0.266654 4e-06 3.882384 0.0 -0.133732 -0.273057 0.000261 3.867424 0.0 +C C76 1 0.62381586 0.15700768 0.37547505 1 -0.167393 0.000153 3.625805 0.0 -0.270706 0.000128 3.873548 0.0 -0.266527 4e-06 3.882368 0.0 -0.133758 -0.272953 0.000262 3.867423 0.0 +C C77 1 0.37618444 0.34299598 0.87546962 1 -0.167556 0.000131 3.625928 0.0 -0.270883 0.000129 3.873575 0.0 -0.266719 4e-06 3.882409 0.0 -0.133834 -0.27313 0.000262 3.86745 0.0 +S S78 1 0.85967488 0.69313107 0.40095256 1 1.262734 -0.005385 5.652846 -0.004 1.17239 -0.000419 6.184104 -0.001 1.224553 -0.000523 6.15947 -0.001 0.505155 1.13645 -0.000136 6.198465 -0.001 +S S79 1 0.14033115 0.80686497 0.90094479 1 1.262927 -0.005372 5.652304 -0.004 1.172524 -0.000417 6.183643 -0.001 1.224678 -0.000523 6.159009 -0.001 0.505216 1.136594 -0.000135 6.198005 -0.001 +S S80 1 0.14031891 0.30685104 0.59904740 1 1.262624 -0.005376 5.652885 -0.004 1.17227 -0.000417 6.184173 -0.001 1.22443 -0.000524 6.159541 -0.001 0.505162 1.136338 -0.000136 6.198537 -0.001 +S S81 1 0.85968406 0.19314678 0.09904713 1 1.262657 -0.005368 5.652864 -0.004 1.172303 -0.000418 6.184147 -0.001 1.224466 -0.000524 6.159521 -0.001 0.505159 1.13636 -0.000135 6.1985 -0.001 +N N82 1 0.54768275 0.78986694 0.64976073 1 -0.14048 0.003628 3.434406 0.005 -0.04235 0.002417 3.657636 0.004 -0.063336 0.001289 3.681898 0.002 -0.2675 -0.02877 0.003222 3.641393 0.005 +N N83 1 0.45231328 0.71014137 0.14976298 1 -0.140598 0.003637 3.434558 0.005 -0.042279 0.002417 3.657653 0.004 -0.063263 0.001289 3.681914 0.002 -0.267574 -0.028697 0.003223 3.64141 0.005 +N N84 1 0.45231587 0.21012879 0.35024169 1 -0.140329 0.003634 3.434193 0.005 -0.042269 0.002416 3.657419 0.004 -0.063258 0.001289 3.681684 0.002 -0.267526 -0.028684 0.003222 3.641164 0.005 +N N85 1 0.54768554 0.28987173 0.85023821 1 -0.140435 0.003629 3.434464 0.005 -0.042276 0.002414 3.657593 0.004 -0.063261 0.001288 3.681854 0.002 -0.26752 -0.028694 0.003221 3.641349 0.005 +O O86 1 0.99906165 0.76997492 0.46784465 1 -0.680614 0.067394 2.071664 0.093 -0.647283 0.04525 2.37293 0.068 -0.682573 0.033912 2.356502 0.055 -0.355933 -0.621758 0.0524 2.383367 0.074 +O O87 1 0.00094070 0.73002286 0.96783816 1 -0.680758 0.067393 2.071573 0.093 -0.647408 0.04525 2.372825 0.068 -0.682701 0.033912 2.356396 0.055 -0.356045 -0.621882 0.052402 2.383261 0.074 +O O88 1 0.00093089 0.23000224 0.53215283 1 -0.680661 0.067404 2.071465 0.093 -0.647381 0.045255 2.372767 0.068 -0.682673 0.033914 2.356347 0.055 -0.356036 -0.621857 0.052405 2.383204 0.074 +O O89 1 0.99906929 0.27000134 0.03215376 1 -0.680635 0.067406 2.071533 0.093 -0.647352 0.045253 2.372834 0.068 -0.682647 0.033913 2.356409 0.055 -0.356023 -0.621828 0.052406 2.38327 0.074 +O O90 1 0.80140761 0.81971876 0.35057485 1 -0.642964 0.002555 1.949198 0.004 -0.610579 0.000211 2.210091 0.001 -0.631964 -0.00098 2.195319 0.0 -0.33153 -0.594302 0.0017 2.218758 0.003 +O O91 1 0.19860092 0.68026109 0.85056960 1 -0.642974 0.002562 1.948955 0.004 -0.61057 0.00021 2.209832 0.001 -0.631951 -0.000979 2.195059 0.0 -0.331442 -0.594295 0.001701 2.218504 0.003 +O O92 1 0.19858354 0.18025841 0.64942511 1 -0.64291 0.00256 1.94935 0.004 -0.610506 0.000209 2.210236 0.001 -0.63189 -0.000978 2.195467 0.0 -0.331419 -0.594226 0.0017 2.218899 0.003 +O O93 1 0.80140980 0.31974945 0.14942541 1 -0.642971 0.002562 1.949078 0.004 -0.61054 0.000211 2.209911 0.001 -0.631927 -0.000978 2.195145 0.0 -0.331449 -0.594263 0.001701 2.218581 0.003 +O O94 1 0.93625482 0.56691655 0.35768732 1 -0.611944 0.018815 1.909717 0.025 -0.564678 0.010174 2.146866 0.015 -0.5894 0.005908 2.135796 0.009 -0.321832 -0.546686 0.014399 2.153528 0.019 +O O95 1 0.06376972 0.93307206 0.85768205 1 -0.612027 0.018797 1.90987 0.025 -0.564646 0.010171 2.146942 0.015 -0.589361 0.005907 2.135875 0.009 -0.321824 -0.546656 0.014392 2.153602 0.019 +O O96 1 0.06373664 0.43306185 0.64230955 1 -0.611908 0.018805 1.909733 0.025 -0.564629 0.010175 2.146878 0.015 -0.589351 0.005908 2.13582 0.009 -0.321873 -0.546634 0.014396 2.153535 0.019 +O O97 1 0.93626035 0.06694332 0.14230555 1 -0.611921 0.018792 1.909978 0.025 -0.564604 0.010173 2.147063 0.015 -0.589324 0.005906 2.136004 0.009 -0.321869 -0.54661 0.014391 2.153723 0.019 +O O98 1 0.75131032 0.93831748 0.55502475 1 -0.568628 0.077885 2.107291 0.107 -0.548619 0.051292 2.397899 0.077 -0.587133 0.038666 2.389412 0.064 -0.312181 -0.52182 0.058714 2.403278 0.083 +O O99 1 0.24867940 0.56168597 0.05502864 1 -0.568676 0.07788 2.107135 0.107 -0.54869 0.051288 2.397834 0.077 -0.587191 0.038662 2.389307 0.064 -0.312232 -0.521904 0.05871 2.403245 0.083 +O O100 1 0.24868517 0.06166586 0.44497335 1 -0.56849 0.077893 2.107353 0.107 -0.548455 0.051294 2.397919 0.077 -0.586978 0.038667 2.389452 0.064 -0.31208 -0.52166 0.058717 2.403308 0.083 +O O101 1 0.75131263 0.43833338 0.94497317 1 -0.568679 0.077902 2.10727 0.107 -0.548676 0.051298 2.397888 0.077 -0.587194 0.03867 2.389393 0.064 -0.312206 -0.521882 0.058722 2.403281 0.083 diff --git a/qmof_database/relaxed_structures/qmof-6634b3e.cif b/qmof_database/relaxed_structures/qmof-6634b3e.cif new file mode 100644 index 0000000000000000000000000000000000000000..6353b87b714188bfa65d85bc3b915cd02bbd916c --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-6634b3e.cif @@ -0,0 +1,97 @@ +# generated using pymatgen +data_SrH12C7O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.80191410 +_cell_length_b 7.61564264 +_cell_length_c 13.09147991 +_cell_angle_alpha 104.98995824 +_cell_angle_beta 97.58589984 +_cell_angle_gamma 100.18798153 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural SrH12C7O5 +_chemical_formula_sum 'Sr2 H24 C14 O10' +_cell_volume 447.14114398 +_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 +Sr Sr0 1 0.76802024 0.26801743 0.53598419 1 0 1.630914 0 1.080443 0 0 1.492012 0 1.441198 0 0 1.528427 0 1.398489 0 0 0.948351 1.46525 0 1.471414 0 +Sr Sr1 1 0.23198990 0.73198639 0.46401893 1 0 1.630857 0 1.080517 0 0 1.492005 0 1.441176 0 0 1.528391 0 1.398521 0 0 0.948324 1.465243 0 1.471384 0 +H H2 1 0.12289201 0.54426327 0.80215863 1 0 0.11144 0 0.935228 0 0 0.124349 0 1.002891 0 0 0.127093 0 1.000855 0 0 0.108081 0.122309 0 1.00452 0 +H H3 1 0.67938615 0.25701008 0.80228781 1 0 0.110838 0 0.93553 0 0 0.124042 0 1.003042 0 0 0.126756 0 1.001159 0 0 0.108795 0.122058 0 1.004548 0 +H H4 1 0.87711651 0.45572948 0.19783659 1 0 0.111496 0 0.935136 0 0 0.124363 0 1.002807 0 0 0.127121 0 1.000749 0 0 0.108076 0.122323 0 1.004439 0 +H H5 1 0.32060439 0.74299789 0.19771576 1 0 0.110773 0 0.935614 0 0 0.123962 0 1.003106 0 0 0.126676 0 1.001221 0 0 0.108803 0.121988 0 1.004605 0 +H H6 1 0.22442523 0.76957998 0.79404602 1 0 0.09821 0 0.933727 0 0 0.116186 0 0.992137 0 0 0.117648 0 0.991984 0 0 0.101327 0.115135 0 0.992299 0 +H H7 1 0.56815921 0.02358496 0.79398936 1 0 0.096742 0 0.933184 0 0 0.115097 0 0.991611 0 0 0.116652 0 0.991427 0 0 0.101074 0.11396 0 0.99187 0 +H H8 1 0.77559192 0.23040723 0.20594724 1 0 0.09819 0 0.933771 0 0 0.116163 0 0.992167 0 0 0.117624 0 0.992017 0 0 0.101328 0.115106 0 0.992336 0 +H H9 1 0.43182574 0.97641888 0.20600872 1 0 0.096754 0 0.933189 0 0 0.115115 0 0.991555 0 0 0.116665 0 0.991382 0 0 0.101121 0.113981 0 0.991805 0 +H H10 1 0.63849575 0.56915984 0.89569443 1 0 0.064148 0 0.949684 0 0 0.084384 0 1.012198 0 0 0.084751 0 1.013081 0 0 0.089944 0.084049 0 1.011652 0 +H H11 1 0.25698224 0.32641320 0.89569035 1 0 0.064572 0 0.949974 0 0 0.084477 0 1.012757 0 0 0.08482 0 1.013675 0 0 0.090512 0.084141 0 1.012201 0 +H H12 1 0.36150522 0.43083555 0.10431153 1 0 0.06417 0 0.949716 0 0 0.084431 0 1.012225 0 0 0.084796 0 1.013111 0 0 0.089957 0.084096 0 1.011681 0 +H H13 1 0.74299075 0.67358639 0.10431107 1 0 0.064597 0 0.94994 0 0 0.0845 0 1.01276 0 0 0.084835 0 1.013686 0 0 0.090532 0.084169 0 1.012208 0 +H H14 1 0.72559312 0.80199944 0.89432830 1 0 0.053546 0 0.936632 0 0 0.072716 0 1.001241 0 0 0.073475 0 1.001068 0 0 0.084881 0.072071 0 1.001494 0 +H H15 1 0.16835218 0.09223860 0.89444743 1 0 0.053702 0 0.9365 0 0 0.07292 0 1.000965 0 0 0.073743 0 1.00073 0 0 0.084536 0.072232 0 1.001259 0 +H H16 1 0.27441186 0.19800157 0.10567567 1 0 0.053528 0 0.936652 0 0 0.072726 0 1.001267 0 0 0.073485 0 1.001094 0 0 0.084896 0.07208 0 1.00152 0 +H H17 1 0.83163273 0.90775268 0.10555024 1 0 0.053699 0 0.93652 0 0 0.072942 0 1.001001 0 0 0.073763 0 1.000762 0 0 0.084543 0.072252 0 1.001295 0 +H H18 1 0.24570415 0.64010927 0.00005007 1 0 0.053554 0 0.940803 0 0 0.073584 0 1.004306 0 0 0.074179 0 1.004572 0 0 0.084795 0.073073 0 1.004222 0 +H H19 1 0.75427892 0.35988900 0.99994629 1 0 0.053493 0 0.940773 0 0 0.073511 0 1.004298 0 0 0.074105 0 1.004564 0 0 0.084789 0.073001 0 1.004217 0 +H H20 1 0.33438717 0.87347324 0.99999644 1 0 0.057048 0 0.948064 0 0 0.078667 0 1.008462 0 0 0.078646 0 1.010081 0 0 0.086306 0.078583 0 1.007445 0 +H H21 1 0.66560385 0.12652368 0.99999857 1 0 0.057049 0 0.948106 0 0 0.078649 0 1.008514 0 0 0.078625 0 1.010138 0 0 0.086333 0.078587 0 1.007468 0 +H H22 1 0.17326168 0.08553491 0.38269335 1 0 0.421016 0 0.874518 0 0 0.39138 0 0.942886 0 0 0.401486 0 0.927873 0 0 0.313528 0.38417 0 0.953599 0 +H H23 1 0.20984167 0.29713580 0.38269750 1 0 0.419359 0 0.874307 0 0 0.389946 0 0.944255 0 0 0.400045 0 0.929255 0 0 0.312621 0.382741 0 0.954963 0 +H H24 1 0.82673914 0.91446616 0.61730584 1 0 0.421022 0 0.874516 0 0 0.391392 0 0.942866 0 0 0.401498 0 0.927853 0 0 0.313514 0.384182 0 0.953582 0 +H H25 1 0.79015493 0.70286524 0.61730300 1 0 0.419321 0 0.874357 0 0 0.389899 0 0.944332 0 0 0.399997 0 0.929335 0 0 0.312628 0.382697 0 0.955036 0 +C C26 1 0.39109467 0.56860114 0.68907999 1 0 0.737964 0 3.832311 0 0 0.690059 0 4.130815 0 0 0.723146 0 4.122466 0 0 0.23322 0.66754 0 4.13576 0 +C C27 1 0.29792534 0.12046468 0.68907686 1 0 0.733778 0 3.837278 0 0 0.686581 0 4.134887 0 0 0.719665 0 4.126681 0 0 0.230928 0.664075 0 4.139724 0 +C C28 1 0.60895592 0.43140419 0.31091999 1 0 0.738101 0 3.83163 0 0 0.690027 0 4.130338 0 0 0.723111 0 4.12199 0 0 0.233168 0.667506 0 4.135285 0 +C C29 1 0.70205700 0.87953771 0.31092545 1 0 0.733526 0 3.837646 0 0 0.686274 0 4.135268 0 0 0.719356 0 4.127068 0 0 0.230785 0.663762 0 4.140112 0 +C C30 1 0.31116528 0.64635528 0.79758913 1 0 -0.278063 0 3.681925 0 0 -0.317605 0 3.9377 0 0 -0.323106 0 3.945964 0 0 -0.161548 -0.313728 0 3.931939 0 +C C31 1 0.48596374 0.15071237 0.79755072 1 0 -0.276314 0 3.684908 0 0 -0.317062 0 3.941352 0 0 -0.322808 0 3.950021 0 0 -0.163117 -0.313102 0 3.935384 0 +C C32 1 0.68885326 0.35363606 0.20240866 1 0 -0.278176 0 3.681957 0 0 -0.31752 0 3.93762 0 0 -0.323022 0 3.94587 0 0 -0.161545 -0.313642 0 3.931861 0 +C C33 1 0.51402588 0.84929286 0.20244856 1 0 -0.276242 0 3.685079 0 0 -0.316878 0 3.941441 0 0 -0.322623 0 3.950098 0 0 -0.163142 -0.312926 0 3.935467 0 +C C34 1 0.54583364 0.69158350 0.89666188 1 0 -0.080969 0 3.714623 0 0 -0.126201 0 3.979062 0 0 -0.126076 0 3.993392 0 0 -0.170637 -0.126067 0 3.969053 0 +C C35 1 0.35052727 0.20487622 0.89662532 1 0 -0.081194 0 3.714233 0 0 -0.12597 0 3.978322 0 0 -0.125826 0 3.992731 0 0 -0.170035 -0.125831 0 3.968259 0 +C C36 1 0.45417084 0.30841606 0.10334642 1 0 -0.080992 0 3.714813 0 0 -0.126373 0 3.979372 0 0 -0.126245 0 3.993689 0 0 -0.170694 -0.126239 0 3.969368 0 +C C37 1 0.64945669 0.79512475 0.10337837 1 0 -0.08112 0 3.714386 0 0 -0.126062 0 3.978689 0 0 -0.125904 0 3.993081 0 0 -0.170069 -0.125928 0 3.968631 0 +C C38 1 0.42810765 0.75121152 0.00002000 1 0 -0.110896 0 3.696268 0 0 -0.149761 0 3.957498 0 0 -0.151106 0 3.97313 0 0 -0.167032 -0.148638 0 3.946549 0 +C C39 1 0.57187936 0.24879019 0.99998508 1 0 -0.110797 0 3.696229 0 0 -0.149645 0 3.957461 0 0 -0.150986 0 3.973094 0 0 -0.167032 -0.148536 0 3.946506 0 +O O40 1 0.63160526 0.52219120 0.68414448 1 0 -0.705179 0 1.954273 0 0 -0.639765 0 2.190992 0 0 -0.665157 0 2.180867 0 0 -0.354535 -0.622028 0 2.197504 0 +O O41 1 0.05252214 0.16195627 0.68405303 1 0 -0.702068 0 1.955533 0 0 -0.636326 0 2.191113 0 0 -0.661573 0 2.180827 0 0 -0.353168 -0.618699 0 2.197784 0 +O O42 1 0.36842938 0.47781676 0.31586506 1 0 -0.705375 0 1.95384 0 0 -0.639914 0 2.190647 0 0 -0.665314 0 2.180547 0 0 -0.354556 -0.622159 0 2.197143 0 +O O43 1 0.94746888 0.83805313 0.31594773 1 0 -0.702055 0 1.955401 0 0 -0.636304 0 2.190985 0 0 -0.661542 0 2.180696 0 0 -0.353171 -0.618676 0 2.197664 0 +O O44 1 0.20610263 0.55380498 0.60542078 1 0 -0.78856 0 2.00879 0 0 -0.71976 0 2.265349 0 0 -0.746346 0 2.253924 0 0 -0.41828 -0.700944 0 2.272751 0 +O O45 1 0.39952968 0.05170690 0.60547909 1 0 -0.787302 0 2.008989 0 0 -0.718829 0 2.265203 0 0 -0.745366 0 2.253701 0 0 -0.416836 -0.700037 0 2.272647 0 +O O46 1 0.79392550 0.44618363 0.39457324 1 0 -0.788375 0 2.008547 0 0 -0.719579 0 2.265286 0 0 -0.746164 0 2.253868 0 0 -0.418165 -0.700765 0 2.272687 0 +O O47 1 0.60046416 0.94829837 0.39451735 1 0 -0.787091 0 2.0094 0 0 -0.718544 0 2.265523 0 0 -0.745081 0 2.254028 0 0 -0.416685 -0.699751 0 2.272966 0 +O O48 1 0.21508564 0.21489445 0.42984232 1 0 -0.896351 0 1.898606 0 0 -0.845159 0 2.098304 0 0 -0.863198 0 2.066095 0 0 -0.603741 -0.832359 0 2.121047 0 +O O49 1 0.78491938 0.78510661 0.57015708 1 0 -0.896289 0 1.898576 0 0 -0.845103 0 2.098265 0 0 -0.863136 0 2.066055 0 0 -0.603711 -0.832306 0 2.121002 0 diff --git a/qmof_database/relaxed_structures/qmof-66998fd.cif b/qmof_database/relaxed_structures/qmof-66998fd.cif new file mode 100644 index 0000000000000000000000000000000000000000..f9fe247833f52a7034759999446cc927edbbf4ef --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-66998fd.cif @@ -0,0 +1,255 @@ +# generated using pymatgen +data_Al3H43C51O14 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 13.60109370 +_cell_length_b 13.66650481 +_cell_length_c 27.48772772 +_cell_angle_alpha 90.50981698 +_cell_angle_beta 90.07766870 +_cell_angle_gamma 60.22526252 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Al3H43C51O14 +_chemical_formula_sum 'Al6 H86 C102 O28' +_cell_volume 4434.67910961 +_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 0.58396640 0.83053222 0.49158392 1 2.49364 0 0.398139 1.683466 0 2.550712 0 +Al Al1 1 0.56872516 0.07273499 0.49837745 1 2.482084 0 0.50377 1.660463 0 2.506518 0 +Al Al2 1 0.35249782 0.06597470 0.49296002 1 2.483166 0 0.501309 1.658835 0 2.521087 0 +Al Al3 1 0.07665291 0.82553857 0.97720775 1 2.494437 0 0.397253 1.685912 0 2.550554 0 +Al Al4 1 0.30968159 0.59127308 0.97801365 1 2.483236 0 0.503865 1.655807 0 2.517752 0 +Al Al5 1 0.09338597 0.58421738 0.98223201 1 2.480368 0 0.501281 1.657735 0 2.521033 0 +H H6 1 0.86120169 0.98155409 0.28113578 1 0.089739 0 0.11104 0.117134 0 0.982225 0 +H H7 1 0.98089499 0.55158467 0.16608285 1 0.02704 0 0.086672 0.113944 0 1.019337 0 +H H8 1 0.74113541 0.64545332 0.20884583 1 0.018918 0 0.096688 0.094639 0 0.990788 0 +H H9 1 0.77593133 0.68630588 0.15376513 1 0.041883 0 0.097579 0.09756 0 0.979065 0 +H H10 1 0.90373404 0.94116325 0.19211957 1 0.099948 0 0.113204 0.121031 0 0.976968 0 +H H11 1 0.40429689 0.36939768 0.60740952 1 0.106328 0 0.111998 0.11457 0 0.980387 0 +H H12 1 0.97982405 0.50901320 0.80175856 1 0.059798 0 0.08779 0.118366 0 1.024897 0 +H H13 1 0.94264235 0.41708413 0.77117201 1 0.009636 0 0.087801 0.114371 0 1.014337 0 +H H14 1 0.01452395 0.37693380 0.82735543 1 0.028368 0 0.08943 0.115646 0 1.008581 0 +H H15 1 0.11057807 0.40902974 0.73066216 1 0.0302 0 0.094663 0.093978 0 0.971099 0 +H H16 1 0.14105052 0.27912652 0.75440080 1 0.037039 0 0.092679 0.085875 0 1.013587 0 +H H17 1 0.12671616 0.42380547 0.86001324 1 0.103123 0 0.109338 0.118334 0 1.023002 0 +H H18 1 0.37075514 0.42710083 0.69435638 1 0.059989 0 0.0998 0.093427 0 1.062285 0 +H H19 1 0.61360164 0.11162738 0.78941522 1 0.031142 0 0.087688 0.1187 0 0.993595 0 +H H20 1 0.55382902 0.14546513 0.73016296 1 0.006544 0 0.081646 0.107512 0 1.050165 0 +H H21 1 0.68094932 0.14639677 0.74268727 1 0.021897 0 0.087681 0.118206 0 1.010949 0 +H H22 1 0.51876171 0.34230205 0.74021626 1 0.029425 0 0.091878 0.087351 0 0.99944 0 +H H23 1 0.57800948 0.31121438 0.79869013 1 0.022874 0 0.093881 0.08925 0 0.986926 0 +H H24 1 0.46961116 0.35429627 0.86454169 1 0.095628 0 0.109645 0.11396 0 1.005603 0 +H H25 1 0.30757922 0.15451117 0.72443369 1 0.062332 0 0.103618 0.101498 0 1.024405 0 +H H26 1 0.51189236 0.24872851 0.18589376 1 0.09545 0 0.116397 0.121722 0 0.975124 0 +H H27 1 0.32083556 0.10995047 0.63649048 1 0.084276 0 0.104268 0.103369 0 1.034777 0 +H H28 1 0.16281653 0.93516379 0.69604542 1 0.056466 0 0.098306 0.096644 0 1.06595 0 +H H29 1 0.20962031 0.79668871 0.56767054 1 0.033414 0 0.088709 0.117814 0 0.996136 0 +H H30 1 0.12904751 0.82016455 0.62171237 1 0.004078 0 0.080901 0.102141 0 1.026346 0 +H H31 1 0.05999077 0.88586607 0.56659737 1 0.028218 0 0.089952 0.118391 0 0.996591 0 +H H32 1 0.07568609 0.02496453 0.62143084 1 0.0065 0 0.092578 0.087879 0 0.973491 0 +H H33 1 0.15492902 0.00299492 0.56742445 1 0.076742 0 0.098494 0.108228 0 1.002871 0 +H H34 1 0.31120443 0.59421490 0.73044929 1 0.017349 0 0.084554 0.110904 0 1.010611 0 +H H35 1 0.28936981 0.70496071 0.69097022 1 0.05436 0 0.085053 0.114514 0 1.036168 0 +H H36 1 0.39665947 0.56548380 0.67695625 1 0.029611 0 0.087331 0.116359 0 0.999537 0 +H H37 1 0.48444205 0.67179938 0.71113056 1 0.036274 0 0.090551 0.088993 0 1.027992 0 +H H38 1 0.50525622 0.56470817 0.75129029 1 0.013715 0 0.090672 0.083753 0 1.018858 0 +H H39 1 0.51385103 0.82767094 0.71923940 1 0.068399 0 0.098802 0.099115 0 1.047409 0 +H H40 1 0.60456370 0.54187074 0.81942167 1 0.007475 0 0.081209 0.104122 0 1.027514 0 +H H41 1 0.56100251 0.57556080 0.88111740 1 0.038283 0 0.089332 0.121853 0 1.011154 0 +H H42 1 0.60083553 0.43932782 0.85753152 1 0.03618 0 0.08335 0.106728 0 1.012941 0 +H H43 1 0.39166179 0.55418644 0.86416700 1 0.078821 0 0.095204 0.095599 0 1.052122 0 +H H44 1 0.43048140 0.52380680 0.80284807 1 0.002472 0 0.087041 0.078215 0 1.034059 0 +H H45 1 0.02618453 0.08104990 0.79822871 1 0.010353 0 0.085019 0.114288 0 1.024495 0 +H H46 1 0.07418022 0.12380568 0.84977308 1 -0.00416 0 0.092162 0.122836 0 0.998863 0 +H H47 1 0.03271412 0.20751695 0.79687384 1 0.040296 0 0.084304 0.112778 0 1.035119 0 +H H48 1 0.24704351 0.09145768 0.80479851 1 0.012274 0 0.093051 0.09013 0 0.968686 0 +H H49 1 0.19545341 0.06695038 0.75005872 1 0.005229 0 0.08525 0.073823 0 1.028978 0 +H H50 1 0.56866198 0.01623531 0.64502577 1 0.071943 0 0.101371 0.09744 0 1.028278 0 +H H51 1 0.18827200 0.95245214 0.87275194 1 0.110963 0 0.110698 0.120735 0 1.00371 0 +H H52 1 0.53740175 0.83937992 0.63053936 1 0.083334 0 0.106248 0.109075 0 1.024214 0 +H H53 1 0.15105703 0.46020185 0.20539992 1 0.107913 0 0.110909 0.111605 0 1.017517 0 +H H54 1 0.08466632 0.85890991 0.77573298 1 0.042477 0 0.087349 0.119544 0 1.018082 0 +H H55 1 0.04624946 0.82707268 0.71827230 1 0.030574 0 0.082572 0.106456 0 1.024258 0 +H H56 1 0.03510183 0.96071513 0.72886061 1 0.007322 0 0.084206 0.109519 0 1.031283 0 +H H57 1 0.84477359 0.97821543 0.73171695 1 0.016834 0 0.089968 0.082786 0 1.015091 0 +H H58 1 0.88160562 0.01567600 0.78760792 1 0.010521 0 0.092834 0.086477 0 0.978125 0 +H H59 1 0.96335864 0.87220258 0.85450685 1 0.10554 0 0.111739 0.122698 0 1.002245 0 +H H60 1 0.61560146 0.96457709 0.73169399 1 0.086033 0 0.104273 0.103112 0 1.014241 0 +H H61 1 0.90096463 0.75146249 0.60285227 1 0.074437 0 0.110633 0.113078 0 0.983157 0 +H H62 1 0.74004815 0.68148220 0.69796385 1 0.034772 0 0.082593 0.113792 0 1.040141 0 +H H63 1 0.83188093 0.56421114 0.73352298 1 0.022339 0 0.083075 0.112244 0 1.0362 0 +H H64 1 0.68897300 0.59839178 0.72523922 1 0.006691 0 0.08385 0.111763 0 1.017021 0 +H H65 1 0.68875289 0.66512451 0.80519246 1 0.029323 0 0.092207 0.084236 0 1.032796 0 +H H66 1 0.62828630 0.78592213 0.76998141 1 0.017075 0 0.088486 0.07739 0 1.013078 0 +H H67 1 0.68846907 0.78053033 0.92650445 1 0.024085 0 0.087833 0.117403 0 0.996853 0 +H H68 1 0.61556603 0.76208704 0.87687430 1 0.02132 0 0.084454 0.110431 0 1.01437 0 +H H69 1 0.66345955 0.66468658 0.92563250 1 0.030748 0 0.08877 0.116878 0 1.001599 0 +H H70 1 0.79515385 0.57979530 0.85432179 1 0.013518 0 0.090551 0.085074 0 1.002393 0 +H H71 1 0.86482068 0.59966467 0.90388000 1 0.076736 0 0.09669 0.10535 0 1.016911 0 +H H72 1 0.53230768 0.20323428 0.27413464 1 0.088905 0 0.115912 0.121256 0 0.978783 0 +H H73 1 0.95276895 0.71157163 0.69034780 1 0.069827 0 0.104093 0.103087 0 0.992756 0 +H H74 1 0.17127410 0.41465964 0.29352228 1 0.082066 0 0.116054 0.120113 0 0.975545 0 +H H75 1 0.28174513 0.02653683 0.26520117 1 0.077014 0 0.108429 0.116589 0 1.007458 0 +H H76 1 0.16038902 0.17212987 0.21297152 1 0.022552 0 0.085833 0.110471 0 1.004111 0 +H H77 1 0.30399852 0.13764739 0.20608284 1 0.015795 0 0.081768 0.106092 0 1.022568 0 +H H78 1 0.20639545 0.20477112 0.15825922 1 0.041113 0 0.090658 0.12227 0 0.996204 0 +H H79 1 0.32686627 0.00264465 0.13713628 1 0.043346 0 0.101133 0.101518 0 0.958656 0 +H H80 1 0.18647818 0.03540611 0.14408987 1 0.068816 0 0.104921 0.108567 0 0.952843 0 +H H81 1 0.38394102 0.64815304 0.19883157 1 0.105581 0 0.110862 0.115418 0 0.982519 0 +H H82 1 0.39740600 0.67462554 0.28829129 1 0.085378 0 0.113619 0.119531 0 0.97862 0 +H H83 1 0.95151325 0.51038824 0.22326831 1 -0.015731 0 0.083078 0.105243 0 1.018077 0 +H H84 1 0.59561874 0.84143723 0.31567255 1 0.049263 0 0.085452 0.115873 0 1.008393 0 +H H85 1 0.59568675 0.76250888 0.26390291 1 0.013707 0 0.0789 0.100527 0 1.030131 0 +H H86 1 0.60698959 0.70789550 0.32362394 1 0.050903 0 0.093515 0.1301 0 0.986431 0 +H H87 1 0.79777645 0.61376132 0.28296854 1 0.01859 0 0.094106 0.090128 0 0.990797 0 +H H88 1 0.79496032 0.69189428 0.33487925 1 0.077736 0 0.101216 0.108082 0 0.97404 0 +H H89 1 0.90250488 0.47977999 0.16826741 1 0.039519 0 0.092705 0.124894 0 0.988553 0 +H H90 1 0.70511025 0.64488932 0.51651671 1 0.573133 0 0.290688 0.38189 0 0.924806 0 +H H91 1 0.93636706 0.00656811 0.95449731 1 0.580487 0 0.288075 0.377242 0 0.932663 0 +C C92 1 0.70425534 0.91493432 0.42868553 1 1.645787 0 0.275998 0.708737 0 4.159743 0 +C C93 1 0.30328254 0.94453123 0.24985286 1 -0.024776 0 -0.079539 -0.180343 0 3.906812 0 +C C94 1 0.23113325 0.14144536 0.18693788 1 -0.055567 0 -0.244328 -0.351405 0 3.984854 0 +C C95 1 0.76224694 0.69977334 0.29769038 1 -0.011487 0 -0.160625 -0.1511 0 3.980496 0 +C C96 1 0.63256583 0.75603738 0.30016002 1 -0.077022 0 -0.242112 -0.347685 0 3.945508 0 +C C97 1 0.29637153 0.93157140 0.19992537 1 0.052469 0 0.007552 0.094262 0 3.905902 0 +C C98 1 0.40045453 0.20442614 0.43010933 1 1.625652 0 0.284459 0.721027 0 4.147145 0 +C C99 1 0.36189564 0.73065708 0.21386386 1 -0.070464 0 -0.077293 -0.112073 0 3.982235 0 +C C100 1 0.36885296 0.74517878 0.26342925 1 -0.004998 0 -0.079239 -0.129883 0 3.979682 0 +C C101 1 0.33903648 0.85290260 0.28188824 1 0.123447 0 0.004796 0.129237 0 4.131042 0 +C C102 1 0.32559002 0.82247087 0.18192942 1 0.082579 0 0.002043 0.060777 0 4.08589 0 +C C103 1 0.31576703 0.80467496 0.13188552 1 -0.600948 0 -0.011189 -0.011562 0 4.100096 0 +C C104 1 0.34852542 0.86938610 0.33208085 1 -0.437368 0 -0.008631 -0.010997 0 4.072623 0 +C C105 1 0.30472344 0.78760346 0.08915352 1 0.315028 0 -0.033103 -0.195777 0 3.937637 0 +C C106 1 0.23414960 0.40414628 0.22067471 1 -0.001499 0 -0.070348 -0.108084 0 3.934141 0 +C C107 1 0.75907551 0.89775845 0.38231209 1 0.125273 0 -0.039682 -0.207769 0 3.93822 0 +C C108 1 0.80147764 0.76552748 0.26741859 1 -0.007604 0 0.009589 0.042773 0 3.856136 0 +C C109 1 0.82191769 0.74551497 0.21720578 1 0.015989 0 0.00517 0.033683 0 3.863565 0 +C C110 1 0.38605735 0.90930287 0.42244534 1 1.665141 0 0.280627 0.707543 0 4.166365 0 +C C111 1 0.87422317 0.89417811 0.21366241 1 0.01493 0 -0.081498 -0.123001 0 3.996668 0 +C C112 1 0.85133518 0.91598479 0.26275302 1 -0.008977 0 -0.083792 -0.12638 0 4.010998 0 +C C113 1 0.81482617 0.85261201 0.28982122 1 0.046147 0 0.000965 0.066219 0 4.094102 0 +C C114 1 0.85965371 0.80944676 0.19067737 1 0.038143 0 0.002511 0.070563 0 4.095344 0 +C C115 1 0.88646654 0.78832396 0.14060608 1 -0.148885 0 -0.014389 -0.01383 0 4.100786 0 +C C116 1 0.78761904 0.87792381 0.33967196 1 -0.39066 0 -0.012434 -0.009489 0 4.094689 0 +C C117 1 0.24539295 0.37880234 0.26979681 1 -0.046917 0 -0.069814 -0.11085 0 3.938302 0 +C C118 1 0.91428060 0.77192285 0.09785276 1 -0.159192 0 -0.03643 -0.198602 0 3.9412 0 +C C119 1 0.36353796 0.23673288 0.61623817 1 -0.006235 0 -0.013302 -0.047047 0 3.984604 0 +C C120 1 0.38010941 0.32447837 0.63302129 1 -0.05423 0 -0.078602 -0.083809 0 3.972074 0 +C C121 1 0.36346639 0.35512651 0.68207082 1 -0.00988 0 -0.08711 -0.134878 0 3.975685 0 +C C122 1 0.69372135 0.91222623 0.56683122 1 1.565305 0 0.273217 0.650578 0 4.085953 0 +C C123 1 0.33781454 0.29479098 0.71609997 1 0.009497 0 0.002771 0.090599 0 3.980574 0 +C C124 1 0.32451616 0.20490254 0.69886198 1 -0.041502 0 -0.084877 -0.132422 0 3.968814 0 +C C125 1 0.33350616 0.17845146 0.64946114 1 -0.073748 0 -0.080039 -0.085434 0 3.965094 0 +C C126 1 0.22020820 0.35897020 0.79264286 1 -0.065905 0 -0.004723 0.075741 0 3.920988 0 +C C127 1 0.20772844 0.39194268 0.84150835 1 -0.006423 0 -0.083838 -0.144276 0 3.94034 0 +C C128 1 0.35309875 0.30612585 0.28971390 1 0.120122 0 0.007773 0.121611 0 4.104079 0 +C C129 1 0.40069945 0.35456199 0.84417504 1 -0.025167 0 -0.081045 -0.148371 0 3.97698 0 +C C130 1 0.41601413 0.32361665 0.79504551 1 -0.019964 0 -0.00573 0.073784 0 3.933443 0 +C C131 1 0.32513115 0.32542358 0.76887643 1 -0.0067 0 0.001234 -0.03376 0 3.881177 0 +C C132 1 0.29682686 0.39104880 0.86738682 1 -0.024423 0 -0.021034 -0.050766 0 4.041017 0 +C C133 1 0.36281939 0.89791801 0.61334483 1 -0.024514 0 -0.016534 -0.111072 0 3.938627 0 +C C134 1 0.38456606 0.19699934 0.56476710 1 1.546094 0 0.278108 0.648962 0 4.077651 0 +C C135 1 0.25421183 0.92931679 0.63180724 1 0.021808 0 0.004615 0.124067 0 3.915378 0 +C C136 1 0.24470762 0.91761586 0.68190882 1 -0.071605 0 -0.092992 -0.20512 0 3.952917 0 +C C137 1 0.33611367 0.87869311 0.71405951 1 -0.050385 0 0.000938 0.100834 0 4.004157 0 +C C138 1 0.44128262 0.85573621 0.69516351 1 -0.042211 0 -0.095015 -0.146653 0 4.000182 0 +C C139 1 0.33009523 0.35744777 0.18980186 1 0.149502 0 0.008691 0.123295 0 4.103868 0 +C C140 1 0.45458858 0.86244822 0.64555204 1 -0.016997 0 -0.08376 -0.086681 0 3.998961 0 +C C141 1 0.38117045 0.73176870 0.77622450 1 -0.006574 0 -0.007997 0.024835 0 3.872834 0 +C C142 1 0.37129132 0.69579340 0.82308749 1 -0.012687 0 -0.000731 0.061202 0 3.89056 0 +C C143 1 0.24428449 0.89252723 0.84537512 1 -0.007175 0 -0.086543 -0.151627 0 3.978811 0 +C C144 1 0.25733312 0.92987661 0.80009037 1 -0.066889 0 -0.010953 0.065715 0 3.961619 0 +C C145 1 0.32546903 0.84806451 0.76496772 1 -0.05395 0 -0.005741 -0.039053 0 3.925701 0 +C C146 1 0.39027034 0.90504215 0.56151068 1 1.538204 0 0.270844 0.642798 0 4.085693 0 +C C147 1 0.29989418 0.77802378 0.85734643 1 -0.076952 0 -0.01896 -0.099893 0 3.979749 0 +C C148 1 0.73183233 0.88690215 0.61845551 1 -0.05903 0 -0.011631 -0.035806 0 3.981123 0 +C C149 1 0.65231453 0.94793070 0.65491592 1 -0.039751 0 -0.083181 -0.093838 0 3.983473 0 +C C150 1 0.31638047 0.38452122 0.13973919 1 -0.46264 0 -0.007822 -0.013164 0 4.057501 0 +C C151 1 0.67894940 0.91949587 0.70356920 1 -0.074938 0 -0.086156 -0.13472 0 3.98126 0 +C C152 1 0.78748164 0.83537418 0.71700991 1 0.02302 0 0.000359 0.089564 0 3.99224 0 +C C153 1 0.86782676 0.77707141 0.68022634 1 -0.077777 0 -0.084373 -0.127259 0 3.975197 0 +C C154 1 0.83951619 0.79992982 0.63125588 1 -0.001977 0 -0.082471 -0.101158 0 3.993408 0 +C C155 1 0.87921940 0.86152260 0.78993340 1 0.002442 0 -0.013335 0.067954 0 3.982334 0 +C C156 1 0.91629349 0.83544615 0.83769207 1 -0.053149 0 -0.08695 -0.151212 0 3.986034 0 +C C157 1 0.83157441 0.71507896 0.84566464 1 -0.015198 0 -0.000491 0.056784 0 3.885382 0 +C C158 1 0.37560311 0.25413797 0.38272027 1 -0.090809 0 -0.032354 -0.192522 0 3.927876 0 +C C159 1 0.79059310 0.74362490 0.79745931 1 -0.009513 0 -0.008059 0.013032 0 3.880847 0 +C C160 1 0.81978481 0.81166293 0.76923276 1 -0.051887 0 -0.004628 -0.03175 0 3.934151 0 +C C161 1 0.36477696 0.27909806 0.33977734 1 -0.135502 0 -0.005126 -0.006095 0 4.050403 0 +C C162 1 0.89684543 0.76089733 0.86507863 1 -0.014187 0 -0.020767 -0.106746 0 3.978559 0 +C C163 1 0.27873025 0.75933347 0.04225460 1 1.653381 0 0.280218 0.706062 0 4.168466 0 +C C164 1 0.27004598 0.46059157 0.04956443 1 1.678215 0 0.282096 0.717274 0 4.15458 0 +C C165 1 0.96501263 0.75038365 0.05039519 1 1.671441 0 0.272928 0.705357 0 4.170357 0 +C C166 1 0.26870846 0.75006317 0.90534129 1 1.560868 0 0.2702 0.645941 0 4.061379 0 +C C167 1 0.27449673 0.44468964 0.91621390 1 1.507574 0 0.278073 0.650302 0 4.060265 0 +C C168 1 0.95328383 0.73510944 0.91367152 1 1.533791 0 0.274362 0.653347 0 4.056341 0 +C C169 1 0.44918336 0.25959999 0.25886547 1 -0.032016 0 -0.07108 -0.112961 0 3.941628 0 +C C170 1 0.43783498 0.28485799 0.20966257 1 -0.068352 0 -0.071562 -0.116527 0 3.948154 0 +C C171 1 0.80667579 0.65666827 0.19073439 1 0.023006 0 -0.159239 -0.145051 0 3.979445 0 +C C172 1 0.30026150 0.41097019 0.09698309 1 0.167057 0 -0.032358 -0.190383 0 3.927529 0 +C C173 1 0.91695203 0.54284877 0.18702314 1 -0.034962 0 -0.239671 -0.351305 0 3.954746 0 +C C174 1 0.12053609 0.36491529 0.76526135 1 -0.007857 0 -0.160462 -0.144599 0 3.988181 0 +C C175 1 0.00858916 0.42021074 0.79306703 1 -0.077621 0 -0.246792 -0.361995 0 3.977576 0 +C C176 1 0.52977831 0.29068014 0.77240914 1 -0.001618 0 -0.161747 -0.143043 0 3.987197 0 +C C177 1 0.59847865 0.16633622 0.75794374 1 -0.038592 0 -0.245839 -0.353248 0 3.961419 0 +C C178 1 0.15054380 0.96263894 0.60091907 1 -0.002247 0 -0.16244 -0.155602 0 3.968517 0 +C C179 1 0.13645503 0.86038191 0.58849145 1 -0.042573 0 -0.239223 -0.343171 0 3.957463 0 +C C180 1 0.44013929 0.64482850 0.73614013 1 0.008926 0 -0.16739 -0.153582 0 3.981586 0 +C C181 1 0.35459018 0.62581785 0.70697828 1 -0.103946 0 -0.242716 -0.347918 0 3.936093 0 +C C182 1 0.43357216 0.57172669 0.83446401 1 0.01702 0 -0.173578 -0.16779 0 3.993974 0 +C C183 1 0.36003250 0.88432963 0.37497385 1 0.148916 0 -0.033764 -0.196494 0 3.944386 0 +C C184 1 0.55716219 0.52964561 0.84887308 1 -0.070237 0 -0.241223 -0.342929 0 3.948154 0 +C C185 1 0.19694444 0.05500316 0.78957965 1 0.064237 0 -0.161908 -0.141067 0 3.981481 0 +C C186 1 0.07596389 0.12034481 0.80985201 1 -0.045936 0 -0.242924 -0.353056 0 3.949494 0 +C C187 1 0.90188689 0.94396810 0.76297025 1 0.042995 0 -0.162566 -0.145955 0 4.00182 0 +C C188 1 0.02425740 0.89406893 0.74557341 1 -0.085658 0 -0.244528 -0.352141 0 3.957159 0 +C C189 1 0.70902355 0.70824623 0.77692390 1 -0.006484 0 -0.16309 -0.141903 0 3.977067 0 +C C190 1 0.74475527 0.63434194 0.73071883 1 -0.052364 0 -0.249963 -0.358188 0 3.951191 0 +C C191 1 0.79888070 0.64478047 0.87680935 1 -0.010248 0 -0.168973 -0.162543 0 3.989045 0 +C C192 1 0.68494959 0.71710096 0.90285302 1 -0.061308 0 -0.241231 -0.346763 0 3.957448 0 +C C193 1 0.25958907 0.02764482 0.16474299 1 -0.026832 0 -0.155072 -0.145138 0 3.981069 0 +O O194 1 0.47618660 0.83663562 0.44254519 1 -1.222855 0 -0.198749 -0.531143 0 2.270508 0 +O O195 1 0.17174009 0.48460989 0.03405782 1 -1.241126 0 -0.228938 -0.587707 0 2.244042 0 +O O196 1 0.97850670 0.66119741 0.02758327 1 -1.261219 0 -0.249231 -0.616781 0 2.232231 0 +O O197 1 0.67068822 0.84603521 0.43855956 1 -1.212045 0 -0.204041 -0.543828 0 2.286273 0 +O O198 1 0.96885557 0.81023020 0.93356493 1 -1.250807 0 -0.224474 -0.59262 0 2.356476 0 +O O199 1 0.16784719 0.81355080 0.91955234 1 -1.248547 0 -0.218658 -0.572808 0 2.356096 0 +O O200 1 0.34361657 0.66390752 0.92925809 1 -1.278603 0 -0.245497 -0.60876 0 2.296096 0 +O O201 1 0.34413422 0.47563816 0.93202610 1 -1.26848 0 -0.234927 -0.597808 0 2.29589 0 +O O202 1 0.18396374 0.46450244 0.93857539 1 -1.267421 0 -0.23359 -0.597057 0 2.309191 0 +O O203 1 0.99013237 0.63558564 0.93155486 1 -1.274154 0 -0.243415 -0.605737 0 2.307451 0 +O O204 1 0.16104101 0.66508635 0.97948922 1 -1.611998 0 -0.391544 -1.269166 0 2.30698 0 +O O205 1 0.47036707 0.19055824 0.54267381 1 -1.259693 0 -0.234933 -0.594892 0 2.273473 0 +O O206 1 0.69035373 0.99906517 0.45560529 1 -1.263312 0 -0.248668 -0.616572 0 2.226234 0 +O O207 1 0.49851906 0.17646447 0.44725167 1 -1.242148 0 -0.226226 -0.584827 0 2.243002 0 +O O208 1 0.32638553 0.18679276 0.45060932 1 -1.238727 0 -0.226811 -0.588037 0 2.2423 0 +O O209 1 0.31508772 0.00818786 0.43961774 1 -1.260281 0 -0.244087 -0.609946 0 2.239521 0 +O O210 1 0.48997510 0.83755885 0.54733877 1 -1.248888 0 -0.217073 -0.569869 0 2.362961 0 +O O211 1 0.69041361 0.83615776 0.54179143 1 -1.239311 0 -0.220378 -0.575432 0 2.304688 0 +O O212 1 0.66013660 0.01385494 0.55268493 1 -1.271507 0 -0.247571 -0.611698 0 2.266132 0 +O O213 1 0.31827065 0.16499614 0.54657931 1 -1.267705 0 -0.234054 -0.596744 0 2.295571 0 +O O214 1 0.31413589 0.98383516 0.53474225 1 -1.27724 0 -0.248395 -0.617002 0 2.299655 0 +O O215 1 0.50136685 0.99154125 0.49451147 1 -1.612152 0 -0.392143 -1.269872 0 2.305139 0 +O O216 1 0.99540836 0.81848556 0.03550229 1 -1.215484 0 -0.206834 -0.549091 0 2.288562 0 +O O217 1 0.18703926 0.82936316 0.02239065 1 -1.212707 0 -0.198936 -0.525414 0 2.265772 0 +O O218 1 0.35125101 0.66065277 0.02544229 1 -1.257883 0 -0.244016 -0.60788 0 2.238279 0 +O O219 1 0.34030789 0.48137255 0.02768747 1 -1.245153 0 -0.225789 -0.581936 0 2.250261 0 +O O220 1 0.65841668 0.68292387 0.48873878 1 -1.359553 0 -0.57691 -0.994152 0 1.790135 0 +O O221 1 0.00154238 0.97360458 0.97569036 1 -1.372674 0 -0.578748 -0.99411 0 1.793999 0 diff --git a/qmof_database/relaxed_structures/qmof-680cf33.cif b/qmof_database/relaxed_structures/qmof-680cf33.cif new file mode 100644 index 0000000000000000000000000000000000000000..a3235f65d32df4af36c9f574632f735d36564d63 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-680cf33.cif @@ -0,0 +1,137 @@ +# generated using pymatgen +data_CdH15C15(NO)7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.89663544 +_cell_length_b 10.29325373 +_cell_length_c 10.46950377 +_cell_angle_alpha 77.68664265 +_cell_angle_beta 87.18223326 +_cell_angle_gamma 87.99778584 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH15C15(NO)7 +_chemical_formula_sum 'Cd2 H30 C30 N14 O14' +_cell_volume 935.26672219 +_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 0.11843208 0.66931487 0.17678326 1 0 1.069129 0 1.689223 0 0 0.863129 0 2.134825 0 0 0.921589 0 2.084697 0 0 0.780913 0.820964 0 2.169943 0 +Cd Cd1 1 0.88156759 0.33068554 0.82321551 1 0 1.069115 0 1.689234 0 0 0.86311 0 2.134844 0 0 0.921391 0 2.084803 0 0 0.780902 0.820959 0 2.169942 0 +H H2 1 0.00473076 0.64181955 0.47474440 1 0 0.092567 0 0.926892 0 0 0.103481 0 0.986429 0 0 0.105556 0 0.984739 0 0 0.123989 0.102078 0 0.987388 0 +H H3 1 0.99526670 0.35817986 0.52525850 1 0 0.092557 0 0.926882 0 0 0.103465 0 0.986435 0 0 0.105535 0 0.984755 0 0 0.123982 0.102064 0 0.9874 0 +H H4 1 0.83510345 0.76064429 0.61308313 1 0 0.131847 0 0.955145 0 0 0.135353 0 1.023182 0 0 0.139107 0 1.020742 0 0 0.116496 0.132339 0 1.025748 0 +H H5 1 0.16489164 0.23935808 0.38691543 1 0 0.13182 0 0.955185 0 0 0.135356 0 1.023174 0 0 0.139126 0 1.020703 0 0 0.116484 0.132348 0 1.025725 0 +H H6 1 0.84476800 0.10380628 0.29455099 1 0 0.118055 0 0.945334 0 0 0.12406 0 1.010298 0 0 0.127814 0 1.008669 0 0 0.112527 0.121338 0 1.011533 0 +H H7 1 0.15523272 0.89619614 0.70544922 1 0 0.118094 0 0.945331 0 0 0.124095 0 1.010313 0 0 0.12785 0 1.008682 0 0 0.112541 0.121372 0 1.01155 0 +H H8 1 0.00227816 0.96873205 0.16419032 1 0 0.080768 0 0.966781 0 0 0.086817 0 1.037227 0 0 0.089326 0 1.034438 0 0 0.113869 0.08473 0 1.039771 0 +H H9 1 0.99772376 0.03126838 0.83581025 1 0 0.08081 0 0.966822 0 0 0.086861 0 1.037261 0 0 0.08937 0 1.034472 0 0 0.113888 0.084798 0 1.039779 0 +H H10 1 0.58061867 0.31158127 0.53153433 1 0 0.080981 0 0.927042 0 0 0.086874 0 0.989844 0 0 0.08973 0 0.985386 0 0 0.131632 0.08473 0 0.99323 0 +H H11 1 0.41937767 0.68841813 0.46846672 1 0 0.081003 0 0.927069 0 0 0.086909 0 0.989845 0 0 0.089762 0 0.985392 0 0 0.131635 0.084767 0 0.993231 0 +H H12 1 0.35012966 0.10917992 0.87202770 1 0 0.117255 0 0.957205 0 0 0.123254 0 1.024491 0 0 0.126982 0 1.022527 0 0 0.112068 0.120664 0 1.025808 0 +H H13 1 0.64987023 0.89081453 0.12797328 1 0 0.117249 0 0.957236 0 0 0.123257 0 1.024505 0 0 0.126986 0 1.022539 0 0 0.112078 0.120668 0 1.025819 0 +H H14 1 0.20721343 0.97635870 0.06190636 1 0 0.078205 0 0.965668 0 0 0.082056 0 1.039652 0 0 0.085221 0 1.036006 0 0 0.111294 0.07941 0 1.043021 0 +H H15 1 0.79278615 0.02364370 0.93809199 1 0 0.078186 0 0.965681 0 0 0.082031 0 1.039693 0 0 0.085197 0 1.036045 0 0 0.111316 0.079376 0 1.043072 0 +H H16 1 0.40908618 0.62313689 0.00126810 1 0 0.085444 0 0.95231 0 0 0.093914 0 1.01598 0 0 0.096073 0 1.014331 0 0 0.11913 0.092435 0 1.016925 0 +H H17 1 0.59091469 0.37686154 0.99873295 1 0 0.085459 0 0.952302 0 0 0.093933 0 1.015965 0 0 0.096073 0 1.014349 0 0 0.119136 0.092453 0 1.016938 0 +H H18 1 0.56189434 0.74324722 0.80735283 1 0 0.129834 0 0.973387 0 0 0.126712 0 1.052821 0 0 0.131727 0 1.04858 0 0 0.111908 0.123178 0 1.055933 0 +H H19 1 0.43810540 0.25675120 0.19264540 1 0 0.1298 0 0.973461 0 0 0.126715 0 1.052853 0 0 0.131759 0 1.048552 0 0 0.111897 0.123189 0 1.055911 0 +H H20 1 0.79094147 0.53359839 0.37514414 1 0 0.048874 0 0.934344 0 0 0.062848 0 1.000122 0 0 0.063139 0 0.999652 0 0 0.095805 0.062767 0 1.000238 0 +H H21 1 0.20905932 0.46640204 0.62485649 1 0 0.04889 0 0.934342 0 0 0.06283 0 1.000126 0 0 0.063132 0 0.999632 0 0 0.095803 0.062752 0 1.00022 0 +H H22 1 0.75690985 0.39515714 0.30637907 1 0 0.048032 0 0.921516 0 0 0.062559 0 0.985966 0 0 0.062913 0 0.985202 0 0 0.096912 0.062418 0 0.986457 0 +H H23 1 0.24309206 0.60484329 0.69362055 1 0 0.048041 0 0.921502 0 0 0.062546 0 0.985951 0 0 0.062898 0 0.985191 0 0 0.096906 0.062403 0 0.98645 0 +H H24 1 0.74586984 0.68861708 0.15901576 1 0 0.097954 0 0.980848 0 0 0.115522 0 1.049821 0 0 0.117081 0 1.049715 0 0 0.080044 0.114482 0 1.049643 0 +H H25 1 0.25413099 0.31138235 0.84098508 1 0 0.097963 0 0.980856 0 0 0.115533 0 1.049824 0 0 0.117092 0 1.049716 0 0 0.080067 0.114495 0 1.049646 0 +H H26 1 0.58730748 0.58846581 0.21340362 1 0 0.110207 0 0.963522 0 0 0.129209 0 1.02795 0 0 0.129994 0 1.029055 0 0 0.088245 0.128033 0 1.028433 0 +H H27 1 0.41269215 0.41153560 0.78659685 1 0 0.11025 0 0.963485 0 0 0.129222 0 1.027946 0 0 0.129991 0 1.02908 0 0 0.088237 0.128038 0 1.028433 0 +H H28 1 0.71271364 0.55081287 0.08748519 1 0 0.107109 0 0.949205 0 0 0.12947 0 1.008222 0 0 0.130694 0 1.008473 0 0 0.086488 0.1291 0 1.00699 0 +H H29 1 0.28728715 0.44918754 0.91251353 1 0 0.107109 0 0.949213 0 0 0.12947 0 1.008222 0 0 0.130698 0 1.008463 0 0 0.086478 0.129101 0 1.006986 0 +H H30 1 0.96698517 0.43775542 0.17606684 1 0 0.369388 0 0.916878 0 0 0.340718 0 0.995038 0 0 0.3521 0 0.982276 0 0 0.292514 0.332399 0 1.004624 0 +H H31 1 0.03301558 0.56224599 0.82393262 1 0 0.369434 0 0.916857 0 0 0.340752 0 0.995025 0 0 0.352132 0 0.982269 0 0 0.292527 0.332433 0 1.004617 0 +C C32 1 0.96393039 0.74316930 0.43732169 1 0 0.137011 0 3.677009 0 0 0.105228 0 3.930349 0 0 0.111711 0 3.949702 0 0 0.052311 0.101021 0 3.91681 0 +C C33 1 0.03606928 0.25683112 0.56267899 1 0 0.13701 0 3.677031 0 0 0.105201 0 3.93036 0 0 0.111679 0 3.949727 0 0 0.052306 0.100996 0 3.916821 0 +C C34 1 0.87025988 0.80922470 0.51401551 1 0 -0.104561 0 3.642083 0 0 -0.128097 0 3.894176 0 0 -0.133479 0 3.913569 0 0 -0.065176 -0.124602 0 3.882154 0 +C C35 1 0.12973862 0.19077670 0.48598310 1 0 -0.104517 0 3.642168 0 0 -0.128007 0 3.8942 0 0 -0.133379 0 3.913572 0 0 -0.065145 -0.124508 0 3.882142 0 +C C36 1 0.82328678 0.94035757 0.46186288 1 0 0.03775 0 3.724288 0 0 0.049316 0 3.956276 0 0 0.050288 0 3.977427 0 0 0.015603 0.048123 0 3.942685 0 +C C37 1 0.17671059 0.05964381 0.53813388 1 0 0.037755 0 3.724394 0 0 0.049247 0 3.956472 0 0 0.050215 0 3.977624 0 0 0.015653 0.048058 0 3.942879 0 +C C38 1 0.87612368 0.00095901 0.33612385 1 0 -0.122066 0 3.697771 0 0 -0.144783 0 3.950115 0 0 -0.151074 0 3.971347 0 0 -0.073022 -0.140174 0 3.93534 0 +C C39 1 0.12387482 0.99904239 0.66387381 1 0 -0.12212 0 3.697856 0 0 -0.144834 0 3.950241 0 0 -0.151124 0 3.971472 0 0 -0.073082 -0.140227 0 3.935473 0 +C C40 1 0.96571696 0.92647449 0.26462477 1 0 0.128842 0 3.703044 0 0 0.098261 0 3.955022 0 0 0.104872 0 3.974412 0 0 0.041921 0.094218 0 3.940708 0 +C C41 1 0.03428496 0.07352594 0.73537676 1 0 0.128814 0 3.703058 0 0 0.098221 0 3.955043 0 0 0.104831 0 3.974431 0 0 0.041921 0.094163 0 3.940724 0 +C C42 1 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0.013848 0.043861 0 3.946452 0 +C C49 1 0.53343707 0.06362046 0.17592039 1 0 0.032338 0 3.730733 0 0 0.044161 0 3.960105 0 0 0.044796 0 3.98124 0 0 0.013919 0.043933 0 3.946299 0 +C C50 1 0.36619753 0.00169685 0.89787201 1 0 -0.126631 0 3.703053 0 0 -0.148399 0 3.953566 0 0 -0.154182 0 3.974929 0 0 -0.074439 -0.144403 0 3.939355 0 +C C51 1 0.63380792 0.99829964 0.10213212 1 0 -0.126584 0 3.703073 0 0 -0.148362 0 3.95364 0 0 -0.154146 0 3.975 0 0 -0.074443 -0.144368 0 3.939427 0 +C C52 1 0.28642539 0.92704400 0.00412707 1 0 0.124826 0 3.708429 0 0 0.093027 0 3.966063 0 0 0.098876 0 3.985476 0 0 0.039733 0.088992 0 3.953578 0 +C C53 1 0.71357331 0.07295244 0.99587736 1 0 0.124822 0 3.708383 0 0 0.093014 0 3.966042 0 0 0.098861 0 3.985452 0 0 0.039692 0.088985 0 3.953563 0 +C C54 1 0.39991596 0.73088071 0.96925021 1 0 0.135185 0 3.681521 0 0 0.106336 0 3.929171 0 0 0.112117 0 3.949302 0 0 0.050456 0.102714 0 3.914901 0 +C C55 1 0.60008266 0.26911771 0.03075094 1 0 0.135182 0 3.681428 0 0 0.106332 0 3.929095 0 0 0.112106 0 3.949248 0 0 0.050468 0.102706 0 3.91485 0 +C C56 1 0.48500090 0.79798656 0.86200206 1 0 -0.110509 0 3.642138 0 0 -0.129683 0 3.888463 0 0 -0.135086 0 3.907108 0 0 -0.067817 -0.126377 0 3.875941 0 +C C57 1 0.51499997 0.20201187 0.13799899 1 0 -0.110593 0 3.642151 0 0 -0.129792 0 3.888481 0 0 -0.135185 0 3.90709 0 0 -0.06786 -0.126486 0 3.875932 0 +C C58 1 0.79774188 0.49758682 0.28352611 1 0 0.192414 0 3.620338 0 0 0.139195 0 3.892398 0 0 0.147555 0 3.899647 0 0 -0.080953 0.132943 0 3.887511 0 +C C59 1 0.20225783 0.50241261 0.71647573 1 0 0.192374 0 3.620421 0 0 0.139246 0 3.892373 0 0 0.147606 0 3.899617 0 0 -0.080941 0.132992 0 3.887489 0 +C C60 1 0.70587973 0.58627893 0.17952445 1 0 -0.341562 0 3.711631 0 0 -0.41773 0 3.956712 0 0 -0.421283 0 3.967154 0 0 -0.260183 -0.4147 0 3.949371 0 +C C61 1 0.29411994 0.41372148 0.82047623 1 0 -0.341602 0 3.711671 0 0 -0.417764 0 3.956714 0 0 -0.421324 0 3.967171 0 0 -0.260201 -0.41474 0 3.949407 0 +N N62 1 0.32573394 0.47369778 0.30501622 1 0 0.692277 0 4.128527 0 0 0.722066 0 4.42305 0 0 0.750903 0 4.429818 0 0 0.094831 0.714095 0 4.403017 0 +N N63 1 0.67426798 0.52630265 0.69498245 1 0 0.692235 0 4.128654 0 0 0.722022 0 4.423156 0 0 0.7491 0 4.43025 0 0 0.094791 0.702017 0 4.420135 0 +N N64 1 0.95481108 0.75306736 0.92973990 1 0 0.690081 0 4.123541 0 0 0.719408 0 4.41459 0 0 0.747794 0 4.421175 0 0 0.098711 0.700311 0 4.408997 0 +N N65 1 0.04518968 0.24693406 0.07026052 1 0 0.690013 0 4.123506 0 0 0.719341 0 4.414556 0 0 0.747719 0 4.421143 0 0 0.098625 0.700246 0 4.408957 0 +N N66 1 0.00800087 0.79938316 0.31326455 1 0 -0.337485 0 3.254311 0 0 -0.254519 0 3.514254 0 0 -0.275832 0 3.535369 0 0 -0.331144 -0.238812 0 3.498461 0 +N N67 1 0.99199985 0.20061925 0.68673470 1 0 -0.337484 0 3.254304 0 0 -0.25449 0 3.514233 0 0 -0.27581 0 3.535369 0 0 -0.331151 -0.238784 0 3.498455 0 +N N68 1 0.64549311 0.94211748 0.64249217 1 0 -0.40812 0 2.963201 0 0 -0.373116 0 3.218138 0 0 -0.390099 0 3.230653 0 0 -0.290282 -0.361894 0 3.209984 0 +N N69 1 0.35450656 0.05788293 0.35750756 1 0 -0.408129 0 2.96323 0 0 -0.373117 0 3.218193 0 0 -0.390101 0 3.230697 0 0 -0.290269 -0.361894 0 3.210032 0 +N N70 1 0.52367032 0.14373565 0.67249878 1 0 -0.407705 0 2.941529 0 0 -0.37247 0 3.204092 0 0 -0.388871 0 3.215884 0 0 -0.306853 -0.361713 0 3.196557 0 +N N71 1 0.47632717 0.85626276 0.32750242 1 0 -0.407718 0 2.941654 0 0 -0.372496 0 3.204251 0 0 -0.388893 0 3.216042 0 0 -0.30689 -0.361738 0 3.196711 0 +N N72 1 0.69806002 0.14547473 0.49192048 1 0 -0.408427 0 2.949529 0 0 -0.374572 0 3.215856 0 0 -0.391242 0 3.227763 0 0 -0.304204 -0.363286 0 3.207803 0 +N N73 1 0.30193740 0.85452567 0.50808030 1 0 -0.408473 0 2.949521 0 0 -0.374589 0 3.21585 0 0 -0.391264 0 3.227755 0 0 -0.304223 -0.363302 0 3.2078 0 +N N74 1 0.30102574 0.79357796 0.03892492 1 0 -0.3428 0 3.266104 0 0 -0.265578 0 3.534034 0 0 -0.286146 0 3.555163 0 0 -0.331207 -0.251304 0 3.519206 0 +N N75 1 0.69897404 0.20641948 0.96107734 1 0 -0.34277 0 3.265885 0 0 -0.265537 0 3.533809 0 0 -0.286115 0 3.554964 0 0 -0.331195 -0.251265 0 3.518991 0 +O O76 1 0.29829888 0.48551675 0.18320453 1 0 -0.491472 0 1.76267 0 0 -0.465066 0 1.987354 0 0 -0.484584 0 1.979607 0 0 -0.205043 -0.45587 0 1.988887 0 +O O77 1 0.70170300 0.51448466 0.81679297 1 0 -0.491465 0 1.762655 0 0 -0.465047 0 1.987335 0 0 -0.483829 0 1.979564 0 0 -0.205054 -0.45188 0 1.993468 0 +O O78 1 0.25451651 0.55259487 0.36806220 1 0 -0.495678 0 1.779107 0 0 -0.478348 0 2.014533 0 0 -0.497922 0 2.007101 0 0 -0.201363 -0.468802 0 2.015216 0 +O O79 1 0.74548428 0.44740555 0.63193652 1 0 -0.495678 0 1.779231 0 0 -0.478354 0 2.014665 0 0 -0.4972 0 2.007228 0 0 -0.201352 -0.464822 0 2.019986 0 +O O80 1 0.41829463 0.38910855 0.35870103 1 0 -0.402585 0 1.761484 0 0 -0.399222 0 1.972471 0 0 -0.410896 0 1.966049 0 0 -0.153887 -0.395012 0 1.972454 0 +O O81 1 0.58170730 0.61089188 0.64129955 1 0 -0.402572 0 1.761523 0 0 -0.399193 0 1.972485 0 0 -0.410122 0 1.966104 0 0 -0.153846 -0.390858 0 1.977558 0 +O O82 1 0.03763042 0.64573267 0.94858786 1 0 -0.492114 0 1.811022 0 0 -0.458487 0 2.02623 0 0 -0.478758 0 2.020013 0 0 -0.189272 -0.444388 0 2.030047 0 +O O83 1 0.96237030 0.35426974 0.05141139 1 0 -0.49204 0 1.810877 0 0 -0.458446 0 2.026123 0 0 -0.478706 0 2.019903 0 0 -0.189223 -0.444357 0 2.029953 0 +O O84 1 0.94869227 0.81996481 0.01993496 1 0 -0.499247 0 1.816548 0 0 -0.476869 0 2.052306 0 0 -0.496724 0 2.047256 0 0 -0.195145 -0.462014 0 2.055275 0 +O O85 1 0.05130845 0.18003760 0.98006429 1 0 -0.49923 0 1.816568 0 0 -0.47686 0 2.052347 0 0 -0.496718 0 2.047302 0 0 -0.195114 -0.462006 0 2.055311 0 +O O86 1 0.88454076 0.78998591 0.82847056 1 0 -0.393624 0 1.770421 0 0 -0.39404 0 1.98727 0 0 -0.404956 0 1.982513 0 0 -0.152653 -0.386181 0 1.99041 0 +O O87 1 0.11546112 0.21001551 0.17152885 1 0 -0.393599 0 1.77041 0 0 -0.394011 0 1.987271 0 0 -0.40492 0 1.982502 0 0 -0.152643 -0.386148 0 1.990397 0 +O O88 1 0.95651590 0.49171601 0.24494378 1 0 -0.586912 0 2.134632 0 0 -0.514395 0 2.386152 0 0 -0.537054 0 2.373046 0 0 -0.417505 -0.498403 0 2.396259 0 +O O89 1 0.04348482 0.50828640 0.75505452 1 0 -0.586941 0 2.134693 0 0 -0.514433 0 2.386195 0 0 -0.537112 0 2.373129 0 0 -0.417507 -0.498447 0 2.396322 0 diff --git a/qmof_database/relaxed_structures/qmof-705ecf9.cif b/qmof_database/relaxed_structures/qmof-705ecf9.cif new file mode 100644 index 0000000000000000000000000000000000000000..49872755adb8ca56b6cd0da2e8cd029a7c61961e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-705ecf9.cif @@ -0,0 +1,135 @@ +# generated using pymatgen +data_CoH18C20S2(N4O)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.02962012 +_cell_length_b 10.47619862 +_cell_length_c 13.49599550 +_cell_angle_alpha 70.76721197 +_cell_angle_beta 76.28817106 +_cell_angle_gamma 67.39883568 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH18C20S2(N4O)2 +_chemical_formula_sum 'Co2 H36 C40 S4 N16 O4' +_cell_volume 1103.87353300 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Co Co0 1 0.49999862 0.00000004 0.49999826 1 1.027926 -0.832703 0.668625 0.53653 -0.944785 3.39475 -0.82 +Co Co1 1 0.99999863 0.49999987 0.49999943 1 1.026237 -0.837839 0.663123 0.538711 -0.949646 3.379032 -0.825 +H H2 1 0.86615275 0.42753645 0.05025964 1 0.490494 -7.7e-05 0.307094 0.269555 -3.4e-05 0.9829 0.0 +H H3 1 0.13385059 0.57246307 0.94974050 1 0.49042 -7.7e-05 0.307112 0.26959 -3.4e-05 0.982989 0.0 +H H4 1 0.36670766 0.88541336 0.03408652 1 0.482695 -5.6e-05 0.308403 0.27046 -2.1e-05 0.985672 0.0 +H H5 1 0.63329568 0.11458617 0.96591362 1 0.482681 -5.6e-05 0.308411 0.270467 -2.1e-05 0.985645 0.0 +H H6 1 0.93245747 0.29294563 0.91979370 1 0.162666 -0.0 0.121796 0.167315 2.2e-05 0.999852 0.0 +H H7 1 0.06754472 0.70705391 0.08020736 1 0.162664 -0.0 0.121803 0.167326 2.2e-05 0.999809 0.0 +H H8 1 0.12030645 0.32506848 0.88503544 1 0.167282 -0.000282 0.120214 0.157643 -0.000183 1.012205 0.0 +H H9 1 0.87969954 0.67493000 0.11496679 1 0.167303 -0.000282 0.120235 0.157671 -0.000183 1.012196 0.0 +H H10 1 0.89306179 0.45676151 0.20914287 1 0.071262 0.000193 0.10907 0.104026 0.000226 1.00403 0.0 +H H11 1 0.10693966 0.54323696 0.79085858 1 0.071238 0.000193 0.109074 0.104013 0.000226 1.004041 0.0 +H H12 1 0.06478713 0.29781145 0.22648716 1 0.106196 -0.001715 0.10697 0.093998 -0.001351 1.032033 0.0 +H H13 1 0.93520902 0.70218596 0.77351465 1 0.106166 -0.001715 0.106984 0.094015 -0.001351 1.031983 0.0 +H H14 1 0.81079463 0.17435148 0.15732749 1 0.083048 4.5e-05 0.101891 0.108664 2.1e-05 1.06168 0.0 +H H15 1 0.18920184 0.82565126 0.84267066 1 0.083071 4.5e-05 0.10189 0.108663 2.1e-05 1.061627 0.0 +H H16 1 0.63741690 0.04342753 0.27980470 1 0.109234 1e-06 0.114012 0.087463 0.000185 1.037558 0.0 +H H17 1 0.36258195 0.95657194 0.72019096 1 0.109317 1e-06 0.114034 0.087512 0.000185 1.03758 0.0 +H H18 1 0.66249166 0.17941598 0.52934034 1 0.088962 6e-06 0.112374 0.086478 0.000195 1.035551 0.0 +H H19 1 0.33750608 0.82058030 0.47065782 1 0.088908 6e-06 0.112427 0.086584 0.000195 1.035483 0.0 +H H20 1 0.83501156 0.32137144 0.41505665 1 0.098483 8.4e-05 0.102624 0.121169 0.000153 1.039554 0.0 +H H21 1 0.16498462 0.67862594 0.58494294 1 0.098414 8.4e-05 0.102588 0.121131 0.000153 1.039587 0.0 +H H22 1 0.42782967 0.75823285 0.91146303 1 0.122776 0.0 0.121244 0.152926 1.4e-05 1.005238 0.0 +H H23 1 0.57217523 0.24176559 0.08853568 1 0.12272 0.0 0.121233 0.152899 1.4e-05 1.00522 0.0 +H H24 1 0.61802492 0.78502708 0.87166844 1 0.139796 -0.00025 0.119354 0.157862 -0.000159 1.004704 0.0 +H H25 1 0.38198405 0.21497566 0.12833147 1 0.139932 -0.00025 0.119359 0.157848 -0.000159 1.004719 0.0 +H H26 1 0.40365147 0.94170278 0.17993712 1 0.103329 7.5e-05 0.110941 0.106436 0.000104 0.985015 0.0 +H H27 1 0.59634918 0.05829783 0.82006390 1 0.103347 7.5e-05 0.110934 0.106427 0.000104 0.984972 0.0 +H H28 1 0.57490160 0.78084901 0.20441166 1 0.084507 -0.001759 0.10233 0.081201 -0.00134 1.040916 0.0 +H H29 1 0.42509946 0.21915053 0.79558884 1 0.084443 -0.001758 0.102319 0.081195 -0.00134 1.040888 0.0 +H H30 1 0.53263927 0.54225117 0.29631163 1 0.11976 -0.000207 0.102797 0.113222 -0.000153 1.035863 0.0 +H H31 1 0.46736252 0.45774945 0.70368921 1 0.119768 -0.000207 0.102797 0.113226 -0.000153 1.035869 0.0 +H H32 1 0.34698169 0.41996707 0.42136070 1 0.11777 0.00017 0.117277 0.093658 0.00033 1.023573 0.0 +H H33 1 0.65302012 0.58003353 0.57863940 1 0.11776 0.00017 0.117284 0.093671 0.00033 1.023566 0.0 +H H34 1 0.95781416 0.79975412 0.38559558 1 0.122914 0.000172 0.118321 0.09488 0.000312 1.02051 0.0 +H H35 1 0.04218506 0.20024430 0.61440178 1 0.122891 0.000172 0.118304 0.09491 0.000312 1.020475 0.0 +H H36 1 0.12796723 0.93764032 0.25813031 1 0.116967 -4.6e-05 0.105384 0.123263 -4.5e-05 1.026439 0.0 +H H37 1 0.87203004 0.06236026 0.74186754 1 0.116918 -4.6e-05 0.105384 0.123274 -4.5e-05 1.026461 0.0 +C C38 1 0.31665885 0.24242874 0.60371078 1 0.532157 0.003332 0.150527 0.238544 0.010172 4.2827 0.01 +C C39 1 0.68333725 0.75757189 0.39629020 1 0.532247 0.003329 0.150532 0.238587 0.010169 4.282714 0.01 +C C40 1 0.18173240 0.25559344 0.39886556 1 0.55859 0.003397 0.152775 0.252851 0.010131 4.276869 0.01 +C C41 1 0.81826523 0.74440611 0.60113620 1 0.559033 0.003395 0.152756 0.252825 0.010131 4.276833 0.01 +C C42 1 0.14269602 0.11098062 0.92080951 1 0.915243 -0.000154 0.211649 0.371788 -8.8e-05 3.957131 0.0 +C C43 1 0.85729406 0.88901468 0.07919527 1 0.914595 -0.000155 0.211706 0.37184 -8.8e-05 3.956832 0.0 +C C44 1 0.05757966 0.25124247 0.93869912 1 -0.021626 -0.000222 -0.133246 -0.363589 -0.000102 3.95284 0.0 +C C45 1 0.94242217 0.74875811 0.06129950 1 -0.02165 -0.000222 -0.133265 -0.363598 -0.000102 3.952813 0.0 +C C46 1 0.06641920 0.24225598 0.05320441 1 1.470376 -2.2e-05 0.246383 0.538211 1.5e-05 4.092601 0.0 +C C47 1 0.93358372 0.75774464 0.94679700 1 1.470129 -2.2e-05 0.246348 0.538098 1.5e-05 4.092608 0.0 +C C48 1 0.94305970 0.34646772 0.20182848 1 0.34349 -0.002038 -0.054335 -0.061237 -0.001026 3.908594 -0.002 +C C49 1 0.05693604 0.65353077 0.79817386 1 0.343339 -0.002038 -0.054346 -0.061261 -0.001026 3.908591 -0.002 +C C50 1 0.83746297 0.26241895 0.27448551 1 0.011176 0.005235 0.013308 0.148737 0.005055 3.915294 0.003 +C C51 1 0.16253045 0.73758274 0.72551486 1 0.0114 0.005235 0.013284 0.148724 0.005055 3.915088 0.003 +C C52 1 0.78034594 0.18154101 0.23863076 1 -0.056492 -0.00111 -0.093408 -0.183984 -0.000359 3.96515 -0.001 +C C53 1 0.21965287 0.81845850 0.76136786 1 -0.056518 -0.00111 -0.0934 -0.183941 -0.000359 3.965087 -0.001 +C C54 1 0.68311093 0.10605072 0.30719204 1 0.490032 0.004987 0.039192 0.082757 0.005018 3.942525 0.003 +C C55 1 0.31688715 0.89394771 0.69280550 1 0.490065 0.004987 0.039132 0.082597 0.005018 3.942566 0.003 +C C56 1 0.69689481 0.18269825 0.44599742 1 0.457405 0.00491 0.042055 0.085589 0.00491 3.92072 0.003 +C C57 1 0.30310059 0.81730125 0.55400025 1 0.457461 0.00491 0.041954 0.085464 0.00491 3.920772 0.003 +C C58 1 0.79386965 0.26141927 0.38139495 1 -0.00169 -0.001353 -0.084367 -0.175284 -0.000476 3.922571 -0.001 +C C59 1 0.20612573 0.73858026 0.61860420 1 -0.001786 -0.001353 -0.084319 -0.175253 -0.000476 3.922462 -0.001 +C C60 1 0.63053152 0.57260292 0.90853718 1 0.907578 -5.8e-05 0.199103 0.353929 -2.6e-05 3.961893 0.0 +C C61 1 0.36947554 0.42740194 0.09146025 1 0.907604 -5.8e-05 0.199184 0.353932 -2.6e-05 3.961759 0.0 +C C62 1 0.55405395 0.71321705 0.92750020 1 0.022866 -0.000136 -0.13284 -0.36114 -4.3e-05 3.979551 0.0 +C C63 1 0.44595083 0.28678781 0.07249759 1 0.022789 -0.000136 -0.132795 -0.360992 -4.3e-05 3.979439 0.0 +C C64 1 0.56747502 0.70616340 0.04055626 1 1.44496 3e-05 0.249733 0.54045 5.7e-05 4.098934 0.0 +C C65 1 0.43252979 0.29383829 0.95944457 1 1.444901 3e-05 0.249803 0.540532 5.7e-05 4.09884 0.0 +C C66 1 0.45122003 0.82724042 0.18356753 1 0.305523 -0.00165 -0.054101 -0.057453 -0.000779 3.889578 -0.002 +C C67 1 0.54878136 0.17276127 0.81643310 1 0.305551 -0.00165 -0.054073 -0.057431 -0.000779 3.88952 -0.002 +C C68 1 0.34485552 0.75035863 0.26487169 1 0.040795 0.005235 0.009811 0.138234 0.005039 3.918627 0.003 +C C69 1 0.65514361 0.24964305 0.73512780 1 0.040601 0.005236 0.009833 0.138359 0.005039 3.918511 0.003 +C C70 1 0.40560755 0.60336723 0.31328027 1 -0.062761 -0.00151 -0.08337 -0.167814 -0.000655 3.941082 -0.001 +C C71 1 0.59439273 0.39663443 0.68671831 1 -0.062585 -0.00151 -0.083396 -0.167907 -0.000655 3.941125 -0.001 +C C72 1 0.30294141 0.53425295 0.38339138 1 0.474881 0.00467 0.047317 0.090761 0.004699 3.904202 0.003 +C C73 1 0.69706154 0.46574764 0.61660781 1 0.474866 0.00467 0.047283 0.09073 0.004699 3.904232 0.003 +C C74 1 0.08532950 0.74651299 0.36305420 1 0.444064 0.004583 0.044083 0.084929 0.004567 3.918258 0.003 +C C75 1 0.91467087 0.25348542 0.63694225 1 0.444089 0.004583 0.044213 0.084962 0.004567 3.918201 0.003 +C C76 1 0.18120511 0.82252680 0.29220188 1 -0.06892 -0.001156 -0.084314 -0.178111 -0.000398 3.928848 -0.001 +C C77 1 0.81879298 0.17747162 0.70779566 1 -0.068865 -0.001156 -0.084391 -0.178208 -0.000398 3.928814 -0.001 +S S78 1 0.19856289 0.37966462 0.64738953 1 0.103524 -0.070403 -0.104672 -0.283401 -0.038545 2.581212 -0.049 +S S79 1 0.80144012 0.62033276 0.35261048 1 0.103465 -0.070414 -0.10469 -0.283456 -0.038551 2.581067 -0.049 +S S80 1 0.29558049 0.11709849 0.35561647 1 0.091967 -0.075888 -0.108384 -0.277868 -0.041011 2.537276 -0.053 +S S81 1 0.70441791 0.88290210 0.64438268 1 0.091964 -0.075882 -0.108377 -0.277838 -0.041008 2.537255 -0.053 +N N82 1 0.39707256 0.14509637 0.56720380 1 -1.285746 -0.028711 -0.411886 -0.42871 -0.015533 3.578385 -0.024 +N N83 1 0.60292935 0.85490097 0.43279343 1 -1.285784 -0.028702 -0.411857 -0.428697 -0.015528 3.578529 -0.024 +N N84 1 0.10054718 0.35456523 0.43331661 1 -1.287123 -0.027813 -0.416673 -0.437412 -0.014921 3.578459 -0.023 +N N85 1 0.89945349 0.64543536 0.56668293 1 -1.287721 -0.027816 -0.416649 -0.437398 -0.014922 3.578425 -0.023 +N N86 1 0.64043359 0.10600110 0.40994150 1 -1.194392 0.008039 -0.33091 -0.168329 0.006843 3.662097 0.005 +N N87 1 0.35956490 0.89399624 0.59005552 1 -1.194483 0.008039 -0.330811 -0.168234 0.006843 3.661984 0.005 +N N88 1 0.95676482 0.35056931 0.09164211 1 -1.250425 -0.000147 -0.423404 -0.356051 2e-06 3.564551 0.0 +N N89 1 0.04323892 0.64942914 0.90835825 1 -1.250068 -0.000147 -0.423377 -0.355992 2e-06 3.564609 0.0 +N N90 1 0.21546072 0.99555439 0.91193810 1 -1.242435 -2.9e-05 -0.309609 -0.415425 5e-06 2.865812 0.0 +N N91 1 0.78453413 0.00444949 0.08806518 1 -1.241797 -2.9e-05 -0.309655 -0.41548 5e-06 2.865576 0.0 +N N92 1 0.14397658 0.60375406 0.40763249 1 -1.194505 0.007845 -0.326389 -0.170683 0.006643 3.649207 0.005 +N N93 1 0.85602450 0.39624546 0.59236652 1 -1.194517 0.007845 -0.326376 -0.170633 0.006643 3.649261 0.005 +N N94 1 0.45753207 0.81473465 0.07777765 1 -1.204489 0.00018 -0.410661 -0.338027 0.000299 3.520688 0.0 +N N95 1 0.54247012 0.18526489 0.92222341 1 -1.204427 0.00018 -0.410716 -0.338118 0.000299 3.520759 0.0 +N N96 1 0.69456345 0.45815767 0.89577100 1 -1.205923 2.5e-05 -0.310534 -0.398771 4.9e-05 2.816141 0.0 +N N97 1 0.30544437 0.54184508 0.10422983 1 -1.206004 2.5e-05 -0.310626 -0.398822 4.9e-05 2.816012 0.0 +O O98 1 0.17047690 0.14159409 0.10457215 1 -1.179085 -0.000828 -0.301101 -0.513603 -0.000457 2.153904 0.0 +O O99 1 0.82952148 0.85840336 0.89543301 1 -1.17898 -0.000828 -0.301108 -0.513574 -0.000457 2.153805 0.0 +O O100 1 0.67724613 0.60908747 0.08970668 1 -1.174137 -0.00032 -0.299738 -0.517738 -0.000144 2.179855 0.0 +O O101 1 0.32275638 0.39091425 0.91029598 1 -1.174061 -0.00032 -0.299812 -0.51785 -0.000144 2.179855 0.0 diff --git a/qmof_database/relaxed_structures/qmof-725cabf.cif b/qmof_database/relaxed_structures/qmof-725cabf.cif new file mode 100644 index 0000000000000000000000000000000000000000..1cee18b915deda5eeb60b1986e5be0f89b953bbc --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-725cabf.cif @@ -0,0 +1,299 @@ +# generated using pymatgen +data_Cd3H46C60(NO2)8 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 11.61735221 +_cell_length_b 16.49943363 +_cell_length_c 17.16134281 +_cell_angle_alpha 107.10099582 +_cell_angle_beta 90.00001674 +_cell_angle_gamma 89.99965116 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cd3H46C60(NO2)8 +_chemical_formula_sum 'Cd6 H92 C120 N16 O32' +_cell_volume 3144.04671112 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.83321923 0.77709291 0.03263143 1 1.265112 0 0.749489 0.898094 0 2.103443 0 +Cd Cd1 1 0.83322042 0.72290640 0.46736894 1 1.265082 0 0.749496 0.898063 0 2.103519 0 +Cd Cd2 1 0.16677995 0.22290508 0.96736667 1 1.265056 0 0.749492 0.898063 0 2.10348 0 +Cd Cd3 1 0.16677876 0.27709536 0.53263376 1 1.265041 0 0.749447 0.897983 0 2.103583 0 +Cd Cd4 1 0.90721474 0.75000260 0.25000601 1 1.278569 0 0.830468 0.964496 0 2.102367 0 +Cd Cd5 1 0.09278444 0.24999908 0.75000366 1 1.278638 0 0.830452 0.96446 0 2.102367 0 +H H6 1 0.83272550 0.09897642 0.15943486 1 0.046551 0 0.116039 0.096164 0 0.961117 0 +H H7 1 0.83272339 0.40102811 0.34056565 1 0.046576 0 0.116037 0.096101 0 0.961145 0 +H H8 1 0.16727626 0.90102475 0.84056359 1 0.046569 0 0.116052 0.096142 0 0.961112 0 +H H9 1 0.16727838 0.59897239 0.65943551 1 0.046598 0 0.116046 0.096129 0 0.961133 0 +H H10 1 0.89548289 0.00638599 0.17117307 1 0.090669 0 0.114057 0.099526 0 1.007167 0 +H H11 1 0.89548169 0.49361700 0.32882526 1 0.090622 0 0.114009 0.099472 0 1.007164 0 +H H12 1 0.10451629 0.99361392 0.82882385 1 0.090657 0 0.114048 0.099541 0 1.007124 0 +H H13 1 0.10451749 0.50638416 0.67117435 1 0.090647 0 0.114024 0.099509 0 1.007167 0 +H H14 1 0.09933521 0.96348530 0.10555318 1 0.117619 0 0.121835 0.123025 0 1.017555 0 +H H15 1 0.09933453 0.53651620 0.39444474 1 0.117636 0 0.121813 0.123008 0 1.017602 0 +H H16 1 0.90066397 0.03651269 0.89444550 1 0.117746 0 0.121834 0.123026 0 1.01755 0 +H H17 1 0.90066981 0.46348565 0.60555040 1 0.117674 0 0.121803 0.122994 0 1.01763 0 +H H18 1 0.22768256 0.02971557 0.00091219 1 0.128923 0 0.123517 0.124023 0 0.987195 0 +H H19 1 0.22768250 0.47028358 0.49908252 1 0.128974 0 0.123484 0.12395 0 0.987181 0 +H H20 1 0.77231576 0.97028052 0.99908477 1 0.128985 0 0.123503 0.123995 0 0.987221 0 +H H21 1 0.77231840 0.52972142 0.50091471 1 0.129043 0 0.123484 0.123945 0 0.98713 0 +H H22 1 0.95089572 0.19422484 0.09318335 1 0.141091 0 0.133466 0.106226 0 1.011267 0 +H H23 1 0.95089273 0.30577789 0.40681491 1 0.141125 0 0.133473 0.106279 0 1.011154 0 +H H24 1 0.04910690 0.80577381 0.90681261 1 0.141041 0 0.133488 0.106253 0 1.011238 0 +H H25 1 0.04910645 0.69422765 0.59319063 1 0.141086 0 0.133493 0.106307 0 1.011177 0 +H H26 1 0.63691797 0.63281001 0.77869380 1 0.073203 0 0.106551 0.114216 0 0.989268 0 +H H27 1 0.63691954 0.86719259 0.72130408 1 0.073076 0 0.106547 0.114225 0 0.989295 0 +H H28 1 0.36308120 0.36719054 0.22130387 1 0.073007 0 0.106559 0.114216 0 0.989289 0 +H H29 1 0.36308223 0.13280857 0.27869552 1 0.073254 0 0.10656 0.114207 0 0.989314 0 +H H30 1 0.74100521 0.47947466 0.92945511 1 0.078964 0 0.10304 0.107659 0 1.01368 0 +H H31 1 0.74101313 0.02052374 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0.94571933 0.12374128 0.26428824 1 -0.016076 0 -0.158532 -0.18813 0 3.927727 0 +C C215 1 0.94571651 0.37625957 0.23571005 1 -0.016046 0 -0.158524 -0.188096 0 3.927666 0 +C C216 1 0.05428329 0.87625862 0.73570983 1 -0.015657 0 -0.158507 -0.188089 0 3.927637 0 +C C217 1 0.05428181 0.62374032 0.76428977 1 -0.01598 0 -0.158519 -0.188039 0 3.927682 0 +N N218 1 0.00038704 0.07767242 0.11777118 1 -1.228514 0 -0.247528 0.032678 0 3.799221 0 +N N219 1 0.00038390 0.42233094 0.38222646 1 -1.228242 0 -0.247454 0.03275 0 3.799162 0 +N N220 1 0.99961386 0.92232749 0.88222631 1 -1.227936 0 -0.247432 0.03284 0 3.799126 0 +N N221 1 0.99961442 0.57767274 0.61777504 1 -1.227921 0 -0.247482 0.032771 0 3.799209 0 +N N222 1 0.10051547 0.12855153 0.03325021 1 -1.20218 0 -0.354188 -0.28283 0 3.533069 0 +N N223 1 0.10051539 0.37144883 0.46674658 1 -1.202022 0 -0.35416 -0.282781 0 3.532887 0 +N N224 1 0.89948457 0.87144521 0.96674635 1 -1.201735 0 -0.354212 -0.282886 0 3.533052 0 +N N225 1 0.89948637 0.62855676 0.53325549 1 -1.201735 0 -0.354187 -0.282814 0 3.533126 0 +N N226 1 0.96449748 0.87923212 0.31246234 1 -1.217077 0 -0.37038 -0.304541 0 3.585808 0 +N N227 1 0.96449426 0.62077414 0.18754475 1 -1.217448 0 -0.370326 -0.304603 0 3.585801 0 +N N228 1 0.03550859 0.12076896 0.68754423 1 -1.217505 0 -0.370278 -0.304528 0 3.585717 0 +N N229 1 0.03550320 0.37922696 0.81246008 1 -1.217206 0 -0.370376 -0.304566 0 3.585743 0 +N N230 1 0.01259842 0.01093810 0.32231987 1 -1.234885 0 -0.241062 0.051001 0 3.767087 0 +N N231 1 0.01259117 0.48906580 0.17768143 1 -1.235571 0 -0.241118 0.050626 0 3.766968 0 +N N232 1 0.98740506 0.98906241 0.67768071 1 -1.235107 0 -0.241082 0.050814 0 3.767037 0 +N N233 1 0.98740199 0.51093535 0.82231934 1 -1.234951 0 -0.241158 0.050694 0 3.76689 0 +O O234 1 0.72214964 0.71352138 0.91011024 1 -1.158352 0 -0.349088 -0.566377 0 2.12356 0 +O O235 1 0.72215098 0.78647890 0.58988816 1 -1.158276 0 -0.349093 -0.566322 0 2.123666 0 +O O236 1 0.27784868 0.28647723 0.08988921 1 -1.15837 0 -0.349087 -0.566292 0 2.123599 0 +O O237 1 0.27784906 0.21352288 0.41011222 1 -1.158412 0 -0.349046 -0.566294 0 2.123607 0 +O O238 1 0.77033998 0.63524871 0.99183643 1 -1.160147 0 -0.334009 -0.56159 0 2.219552 0 +O O239 1 0.77034577 0.86475134 0.50816308 1 -1.160254 0 -0.3339 -0.561454 0 2.219742 0 +O O240 1 0.22966006 0.36474803 0.00816014 1 -1.160222 0 -0.333931 -0.56148 0 2.219573 0 +O O241 1 0.22965255 0.13525107 0.49183806 1 -1.160265 0 -0.333939 -0.561486 0 2.219738 0 +O O242 1 0.55826441 0.35044996 0.68911259 1 -1.102193 0 -0.152438 -0.212393 0 2.559601 0 +O O243 1 0.55826186 0.14955377 0.81088539 1 -1.102257 0 -0.152461 -0.212462 0 2.559652 0 +O O244 1 0.44173477 0.64955120 0.31088644 1 -1.102182 0 -0.152433 -0.212425 0 2.559563 0 +O O245 1 0.44173646 0.85044802 0.18911498 1 -1.102208 0 -0.152479 -0.212509 0 2.559611 0 +O O246 1 0.55754239 0.09952364 0.47077693 1 -1.10379 0 -0.147179 -0.212417 0 2.56859 0 +O O247 1 0.55754616 0.40048088 0.02922584 1 -1.103782 0 -0.147232 -0.212442 0 2.568652 0 +O O248 1 0.44245593 0.90047751 0.52922383 1 -1.103811 0 -0.14718 -0.212366 0 2.568615 0 +O O249 1 0.44246077 0.59951961 0.97077591 1 -1.103842 0 -0.147233 -0.212479 0 2.568421 0 +O O250 1 0.98844272 0.28905330 0.61596108 1 -1.197555 0 -0.339086 -0.601624 0 2.249723 0 +O O251 1 0.98844225 0.21094334 0.88403609 1 -1.197679 0 -0.339168 -0.601781 0 2.249663 0 +O O252 1 0.01155732 0.71094851 0.38403639 1 -1.197611 0 -0.339106 -0.601635 0 2.249769 0 +O O253 1 0.01155865 0.78905277 0.11596029 1 -1.197991 0 -0.339058 -0.601637 0 2.24973 0 +O O254 1 0.97315642 0.20793398 0.48629428 1 -1.185715 0 -0.324635 -0.560317 0 2.20659 0 +O O255 1 0.97315509 0.29206741 0.01370126 1 -1.185794 0 -0.324657 -0.560442 0 2.206479 0 +O O256 1 0.02684362 0.79206974 0.51370374 1 -1.185898 0 -0.324684 -0.560395 0 2.20649 0 +O O257 1 0.02684581 0.70793062 0.98629393 1 -1.185904 0 -0.324747 -0.560466 0 2.206481 0 +O O258 1 0.73952699 0.89609103 0.11864349 1 -1.15321 0 -0.326753 -0.542765 0 2.194516 0 +O O259 1 0.73953519 0.60390300 0.38135648 1 -1.152593 0 -0.326779 -0.542866 0 2.194496 0 +O O260 1 0.26046961 0.10390440 0.88135619 1 -1.152725 0 -0.326738 -0.54282 0 2.194516 0 +O O261 1 0.26047087 0.39609114 0.61864515 1 -1.153078 0 -0.326804 -0.542856 0 2.194549 0 +O O262 1 0.76274960 0.79395166 0.17814382 1 -1.180845 0 -0.340671 -0.590749 0 2.323701 0 +O O263 1 0.76274743 0.70604664 0.32186323 1 -1.180701 0 -0.340682 -0.590781 0 2.323698 0 +O O264 1 0.23725732 0.20604627 0.82186009 1 -1.180694 0 -0.340711 -0.590764 0 2.323724 0 +O O265 1 0.23725089 0.29395252 0.67814453 1 -1.180834 0 -0.340651 -0.590774 0 2.323715 0 diff --git a/qmof_database/relaxed_structures/qmof-75de2e0.cif b/qmof_database/relaxed_structures/qmof-75de2e0.cif new file mode 100644 index 0000000000000000000000000000000000000000..610f9a39ee60bfff1bec235e78f3695b38043fd6 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-75de2e0.cif @@ -0,0 +1,115 @@ +# generated using pymatgen +data_GdCuH10C16N5O9 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.75011052 +_cell_length_b 10.59991664 +_cell_length_c 11.47364037 +_cell_angle_alpha 73.87609716 +_cell_angle_beta 81.06230083 +_cell_angle_gamma 60.79260976 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural GdCuH10C16N5O9 +_chemical_formula_sum 'Gd2 Cu2 H20 C32 N10 O18' +_cell_volume 1095.99955757 +_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 +Gd Gd0 1 0.44114108 0.00657201 0.82378154 1 1.457845 2.025648 0.000192 2.16345 0.0 +Gd Gd1 1 0.55885847 0.99342641 0.17622087 1 1.457853 2.02565 0.000192 2.163425 0.0 +Cu Cu2 1 0.99999778 0.00000006 0.00000055 1 0.825942 0.645407 -0.702926 2.451398 -0.527 +Cu Cu3 1 0.00000158 0.00000074 0.49999970 1 0.818367 0.633124 0.70229 2.444936 0.527 +H H4 1 0.95690695 0.74883858 0.47601337 1 0.126995 0.105234 0.00113 0.991895 0.002 +H H5 1 0.04309301 0.25116540 0.52398916 1 0.126971 0.105202 0.00113 0.991869 0.002 +H H6 1 0.06134503 0.47124245 0.56967937 1 0.111355 0.116098 0.000696 1.027995 0.001 +H H7 1 0.93865489 0.52876375 0.43032253 1 0.111343 0.116074 0.000696 1.027948 0.001 +H H8 1 0.33714141 0.50982316 0.77386587 1 0.115354 0.12731 0.00062 1.012411 0.001 +H H9 1 0.66286850 0.49017280 0.22613027 1 0.115342 0.127324 0.00062 1.012318 0.001 +H H10 1 0.22587193 0.78473295 0.67322283 1 0.12096 0.08948 0.001057 1.030694 0.002 +H H11 1 0.77413609 0.21526529 0.32677473 1 0.120928 0.089512 0.001058 1.030663 0.002 +H H12 1 0.02509639 0.25567260 0.82597458 1 0.122859 0.100316 -0.001078 1.024611 -0.002 +H H13 1 0.97489936 0.74432812 0.17402957 1 0.12285 0.100286 -0.001077 1.024613 -0.002 +H H14 1 0.87487201 0.53616523 0.77151842 1 0.109026 0.119473 -0.000685 1.016279 -0.001 +H H15 1 0.12512128 0.46383875 0.22848174 1 0.109044 0.119516 -0.000685 1.016351 -0.001 +H H16 1 0.58325744 0.48968300 0.06085832 1 0.116673 0.123887 -0.000647 1.005366 -0.001 +H H17 1 0.41673827 0.51031537 0.93914126 1 0.116681 0.123898 -0.000647 1.005398 -0.001 +H H18 1 0.74454293 0.21251260 0.10686870 1 0.127931 0.097639 -0.001135 1.013384 -0.002 +H H19 1 0.25545275 0.78749027 0.89313224 1 0.127941 0.097638 -0.001135 1.01338 -0.002 +H H20 1 0.49626776 0.84026802 0.65042107 1 0.325366 0.41067 1e-06 0.883989 0.0 +H H21 1 0.50373169 0.15973478 0.34957838 1 0.325383 0.41064 1e-06 0.88402 0.0 +H H22 1 0.34227123 0.94848021 0.59844217 1 0.299639 0.41646 -1.7e-05 0.904695 0.0 +H H23 1 0.65772825 0.05152035 0.40155703 1 0.299664 0.416497 -1.7e-05 0.904642 0.0 +C C24 1 0.80579022 0.02668797 0.70952233 1 0.101899 0.00334 0.000446 3.895692 0.001 +C C25 1 0.19421070 0.97331376 0.29047892 1 0.1019 0.003386 0.000445 3.895761 0.001 +C C26 1 0.81357947 0.01357810 0.83345462 1 0.097047 -0.004558 0.000346 3.920741 0.0 +C C27 1 0.18641915 0.98642035 0.16654881 1 0.097077 -0.004573 0.000346 3.920781 0.0 +C C28 1 0.70212296 0.03957772 0.62736738 1 0.228984 0.628761 -1e-06 4.201052 0.0 +C C29 1 0.29788031 0.96041827 0.37262812 1 0.228974 0.628711 -1e-06 4.201121 0.0 +C C30 1 0.72840072 0.99451781 0.94420677 1 0.230161 0.626678 0.000178 4.197113 0.0 +C C31 1 0.27159735 0.00548164 0.05579212 1 0.230185 0.626696 0.000178 4.197061 0.0 +C C32 1 0.04171624 0.69107080 0.54200617 1 0.05389 0.089447 6.1e-05 3.91805 -0.001 +C C33 1 0.95828708 0.30892983 0.45799674 1 0.053954 0.089583 6.1e-05 3.918034 -0.001 +C C34 1 0.09850901 0.53925713 0.59380370 1 -0.074418 -0.139681 0.004445 3.936588 0.005 +C C35 1 0.90149188 0.46074455 0.40619583 1 -0.074384 -0.13968 0.004445 3.93651 0.005 +C C36 1 0.20515226 0.47264125 0.67924530 1 0.011942 0.035611 -0.002779 3.92303 -0.003 +C C37 1 0.79485568 0.52736141 0.32075102 1 0.011921 0.035639 -0.002778 3.922964 -0.003 +C C38 1 0.25332469 0.56067522 0.70822575 1 -0.070453 -0.126592 0.004407 3.915521 0.005 +C C39 1 0.74668424 0.43932297 0.29176993 1 -0.070434 -0.126584 0.004407 3.915388 0.005 +C C40 1 0.19243870 0.71134710 0.65292417 1 0.049998 0.091469 -0.000189 3.922209 -0.001 +C C41 1 0.80756837 0.28865342 0.34707552 1 0.050043 0.0914 -0.000189 3.922328 -0.001 +C C42 1 0.26918108 0.30971246 0.73996621 1 0.190296 0.55635 5.7e-05 4.251894 0.0 +C C43 1 0.73082027 0.69028807 0.26003182 1 0.190258 0.556327 5.7e-05 4.251973 0.0 +C C44 1 0.92718991 0.31288972 0.87614245 1 0.048265 0.087357 -0.000283 3.915733 0.001 +C C45 1 0.07280581 0.68711093 0.12385911 1 0.048235 0.087348 -0.000283 3.915736 0.001 +C C46 1 0.84417222 0.46653778 0.84620331 1 -0.074087 -0.131496 -0.004543 3.922197 -0.005 +C C47 1 0.15582020 0.53346405 0.15380021 1 -0.074004 -0.131479 -0.004543 3.922292 -0.005 +C C48 1 0.71799949 0.53198721 0.91269162 1 0.009727 0.029025 0.002627 3.922984 0.003 +C C49 1 0.28199489 0.46800790 0.08731085 1 0.009628 0.028922 0.002628 3.922857 0.003 +C C50 1 0.68136419 0.44087691 0.00860646 1 -0.06839 -0.12736 -0.00442 3.930006 -0.005 +C C51 1 0.31863256 0.55911933 0.99139704 1 -0.068406 -0.127319 -0.004421 3.929902 -0.005 +C C52 1 0.76999314 0.28822853 0.03431197 1 0.055617 0.098781 5.1e-05 3.915822 0.001 +C C53 1 0.23000066 0.71176982 0.96568620 1 0.055665 0.098797 5.1e-05 3.915784 0.001 +C C54 1 0.62138709 0.69669552 0.87883374 1 0.195948 0.569655 -0.000102 4.227892 0.0 +C C55 1 0.37860730 0.30330189 0.12117157 1 0.195963 0.569674 -0.000102 4.227744 0.0 +N N56 1 0.92702970 0.03090400 0.65889506 1 -0.266473 -0.188184 0.049745 3.714331 0.062 +N N57 1 0.07297027 0.96909773 0.34110635 1 -0.266465 -0.188182 0.049745 3.714313 0.062 +N N58 1 0.00641319 0.02290060 0.74133861 1 -0.094244 -0.047711 0.000403 3.196676 0.001 +N N59 1 0.99358631 0.97710001 0.25866233 1 -0.094262 -0.047768 0.000403 3.196713 0.001 +N N60 1 0.93791695 0.01214666 0.84651586 1 -0.258001 -0.172107 -0.049853 3.706824 -0.063 +N N61 1 0.06208159 0.98785394 0.15348437 1 -0.257996 -0.172029 -0.04985 3.706775 -0.063 +N N62 1 0.08811960 0.77483696 0.57209087 1 -0.332173 -0.20529 0.069858 3.595706 0.09 +N N63 1 0.91188410 0.22516690 0.42790758 1 -0.332185 -0.205329 0.069858 3.595833 0.09 +N N64 1 0.88954723 0.22632091 0.96842636 1 -0.336478 -0.210347 -0.070226 3.601073 -0.09 +N N65 1 0.11045130 0.77368194 0.03157497 1 -0.336483 -0.210313 -0.070225 3.600963 -0.09 +O O66 1 0.65802172 0.77594244 0.78963255 1 -0.370186 -0.625147 0.000159 2.178818 0.0 +O O67 1 0.34197260 0.22405939 0.21037152 1 -0.370166 -0.625079 0.000159 2.17885 0.0 +O O68 1 0.50444450 0.75210692 0.93805258 1 -0.3661 -0.606942 0.000181 2.205274 0.0 +O O69 1 0.49555134 0.24788939 0.06195367 1 -0.366157 -0.607052 0.000181 2.205129 0.0 +O O70 1 0.34994250 0.26266920 0.82927953 1 -0.371428 -0.603067 -0.00018 2.188847 0.0 +O O71 1 0.65006173 0.73732908 0.17071865 1 -0.371395 -0.603041 -0.000179 2.188915 0.0 +O O72 1 0.24357023 0.22387275 0.69997097 1 -0.368966 -0.617241 -0.000224 2.141921 0.0 +O O73 1 0.75643164 0.77612670 0.30002902 1 -0.368977 -0.61727 -0.000224 2.141903 0.0 +O O74 1 0.57441191 0.07585106 0.66476932 1 -0.409276 -0.66597 2.7e-05 2.288873 0.0 +O O75 1 0.42558857 0.92414049 0.33522615 1 -0.409295 -0.665997 2.7e-05 2.288909 0.0 +O O76 1 0.75153039 0.01791192 0.52265822 1 -0.302741 -0.560898 -0.002237 2.184713 -0.002 +O O77 1 0.24847427 0.98208741 0.47733785 1 -0.302731 -0.560837 -0.002238 2.184707 -0.002 +O O78 1 0.61494742 0.98723496 0.93960159 1 -0.394741 -0.675769 0.000282 2.419637 0.0 +O O79 1 0.38505056 0.01276661 0.06039323 1 -0.394717 -0.675766 0.000282 2.41975 0.0 +O O80 1 0.77250060 0.98400903 0.04550475 1 -0.349591 -0.636473 0.001967 2.258926 0.002 +O O81 1 0.22749831 0.01599480 0.95449101 1 -0.349641 -0.636491 0.001967 2.258768 0.002 +O O82 1 0.39925544 0.90497312 0.67444153 1 -0.622205 -0.843166 -2.3e-05 2.020218 0.0 +O O83 1 0.60074315 0.09502529 0.32556017 1 -0.62224 -0.843148 -2.3e-05 2.020245 0.0 diff --git a/qmof_database/relaxed_structures/qmof-76e817e.cif b/qmof_database/relaxed_structures/qmof-76e817e.cif new file mode 100644 index 0000000000000000000000000000000000000000..87d033fb1db009549d86bbb8e975d8974693da87 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-76e817e.cif @@ -0,0 +1,261 @@ +# generated using pymatgen +data_Zn4H6C24S4Br2O17 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 19.69527718 +_cell_length_b 19.73165027 +_cell_length_c 33.40473299 +_cell_angle_alpha 79.06743454 +_cell_angle_beta 79.17770045 +_cell_angle_gamma 63.93757587 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn4H6C24S4Br2O17 +_chemical_formula_sum 'Zn16 H24 C96 S16 Br8 O68' +_cell_volume 11369.51808776 +_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 0.05585757 0.40016530 0.47814182 1 1.318447 0 0.66997 0.973003 0 2.332659 0 +Zn Zn1 1 0.98489818 0.48332365 0.56055204 1 1.310698 0 0.675818 0.961902 0 2.36666 0 +Zn Zn2 1 0.05857552 0.56091898 0.48172602 1 1.32029 0 0.672252 0.964075 0 2.383695 0 +Zn Zn3 1 0.90062911 0.55566702 0.48016061 1 1.313151 0 0.671596 0.961525 0 2.392615 0 +Zn Zn4 1 0.69376102 0.34952041 0.27199824 1 1.317345 0 0.669664 0.972725 0 2.332148 0 +Zn Zn5 1 0.69051492 0.18814164 0.26659448 1 1.315756 0 0.672841 0.967459 0 2.34743 0 +Zn Zn6 1 0.76923612 0.26713899 0.19029602 1 1.317715 0 0.672034 0.963376 0 2.381622 0 +Zn Zn7 1 0.84800438 0.19377471 0.27144562 1 1.321977 0 0.674577 0.95742 0 2.399661 0 +Zn Zn8 1 0.26592744 0.76587359 0.68941002 1 1.313989 0 0.675641 0.961294 0 2.36723 0 +Zn Zn9 1 0.34992803 0.69649662 0.77101705 1 1.321233 0 0.672569 0.965852 0 2.355667 0 +Zn Zn10 1 0.19189459 0.84910068 0.77071341 1 1.318649 0 0.669279 0.968827 0 2.369866 0 +Zn Zn11 1 0.19184444 0.68861355 0.76829191 1 1.320622 0 0.672283 0.963826 0 2.383085 0 +Zn Zn12 1 0.55884840 0.06240276 0.98347813 1 1.315371 0 0.672613 0.967108 0 2.347887 0 +Zn Zn13 1 0.40145764 0.05404326 0.97724407 1 1.32023 0 0.675826 0.961967 0 2.363004 0 +Zn Zn14 1 0.55826276 0.90103416 0.97928363 1 1.319692 0 0.669291 0.968879 0 2.368143 0 +Zn Zn15 1 0.48011158 0.98354322 0.05971503 1 1.318497 0 0.672039 0.964007 0 2.382582 0 +H H16 1 0.74961647 0.44950033 0.34936646 1 0.135722 0 0.110427 0.130198 0 1.001487 0 +H H17 1 0.99937066 0.30201408 0.40061660 1 0.153244 0 0.110542 0.130173 0 1.001824 0 +H H18 1 0.20077342 0.69983605 0.60209614 1 0.13381 0 0.112066 0.132687 0 0.998923 0 +H H19 1 0.04906557 0.55028264 0.64790618 1 0.133299 0 0.111886 0.132258 0 0.998974 0 +H H20 1 0.64761475 0.14914408 0.04967884 1 0.120138 0 0.111221 0.131197 0 1.000576 0 +H H21 1 0.60264670 0.10060770 0.20037822 1 0.118604 0 0.111394 0.131345 0 1.00098 0 +H H22 1 0.30417366 0.99839337 0.90120778 1 0.13781 0 0.112298 0.133623 0 0.997987 0 +H H23 1 0.44695896 0.75016949 0.84859992 1 0.110713 0 0.111597 0.132585 0 0.998519 0 +H H24 1 0.32719978 0.53993933 0.39821984 1 0.600368 0 0.342671 0.3685 0 0.865525 0 +H H25 1 0.42253477 0.20956643 0.35215778 1 0.594629 0 0.34317 0.368864 0 0.86504 0 +H H26 1 0.75448862 0.54123568 0.68456349 1 0.616804 0 0.343377 0.368687 0 0.865889 0 +H H27 1 0.49623367 0.70813544 0.56571801 1 0.623463 0 0.343212 0.369493 0 0.864306 0 +H H28 1 0.04175584 0.25447837 0.68353396 1 0.618945 0 0.343206 0.368998 0 0.864654 0 +H H29 1 0.20887363 0.99469513 0.56628429 1 0.593725 0 0.343201 0.36933 0 0.864404 0 +H H30 1 0.74377383 0.81657119 0.38712978 1 0.608929 0 0.342895 0.36942 0 0.864191 0 +H H31 1 0.00450396 0.93257137 0.36316408 1 0.590351 0 0.342736 0.369135 0 0.864285 0 +H H32 1 0.70801509 0.49575728 0.06638263 1 0.614325 0 0.342374 0.367961 0 0.865621 0 +H H33 1 0.54146730 0.75477352 0.18401262 1 0.622991 0 0.342991 0.36917 0 0.864641 0 +H H34 1 0.14902126 0.07705579 0.21926694 1 0.610223 0 0.342966 0.368271 0 0.865216 0 +H H35 1 0.10007214 0.17376569 0.03062013 1 0.59693 0 0.342936 0.369301 0 0.864706 0 +H H36 1 0.50704225 0.43267149 0.86292446 1 0.601167 0 0.342869 0.368409 0 0.866318 0 +H H37 1 0.24486017 0.31814725 0.88672610 1 0.622071 0 0.343277 0.368923 0 0.864487 0 +H H38 1 0.92199197 0.70988020 0.85192929 1 0.594103 0 0.343401 0.369574 0 0.863473 0 +H H39 1 0.82818800 0.04062321 0.89769271 1 0.631749 0 0.343296 0.369444 0 0.864768 0 +C C40 1 0.06197503 0.31614831 0.56167395 1 1.597154 0 0.213224 0.622771 0 4.222515 0 +C C41 1 0.06941395 0.57093655 0.56789850 1 1.578664 0 0.229425 0.615751 0 4.153871 0 +C C42 1 0.18368776 0.43988354 0.43833735 1 1.620963 0 0.212505 0.62169 0 4.222608 0 +C C43 1 0.93557410 0.68421931 0.43883662 1 1.579683 0 0.212621 0.62101 0 4.223512 0 +C C44 1 0.93018790 0.43125303 0.43142032 1 1.590298 0 0.229621 0.617834 0 4.152539 0 +C C45 1 0.81725171 0.56098016 0.56285718 1 1.566506 0 0.213147 0.620656 0 4.223777 0 +C C46 1 0.56606801 0.30960624 0.31126946 1 1.586196 0 0.212979 0.622528 0 4.22017 0 +C C47 1 0.68335262 0.18003545 0.18040395 1 1.599969 0 0.228916 0.615841 0 4.150693 0 +C C48 1 0.68964176 0.43365492 0.18829658 1 1.592087 0 0.212088 0.62164 0 4.22017 0 +C C49 1 0.93536100 0.18789364 0.18952264 1 1.570842 0 0.211669 0.617413 0 4.227323 0 +C C50 1 0.81851364 0.31970294 0.31898300 1 1.584795 0 0.228831 0.615791 0 4.154121 0 +C C51 1 0.81276099 0.06515434 0.31128862 1 1.566051 0 0.212624 0.619804 0 4.224337 0 +C C52 1 0.43322257 0.68947207 0.68755753 1 1.57605 0 0.212883 0.622041 0 4.220692 0 +C C53 1 0.31702117 0.82146984 0.81856155 1 1.605426 0 0.229884 0.616216 0 4.152596 0 +C C54 1 0.18772550 0.93330699 0.68795381 1 1.569232 0 0.212445 0.620521 0 4.224159 0 +C C55 1 0.06546212 0.80965669 0.81130012 1 1.583264 0 0.212044 0.618595 0 4.225383 0 +C C56 1 0.18051219 0.67917235 0.68206880 1 1.586769 0 0.229335 0.61529 0 4.15446 0 +C C57 1 0.31504626 0.56629087 0.81142242 1 1.561193 0 0.212987 0.62095 0 4.220577 0 +C C58 1 0.43674669 0.18426614 0.93841493 1 1.605707 0 0.212725 0.620278 0 4.225854 0 +C C59 1 0.43432111 0.92752889 0.93095227 1 1.5954 0 0.229953 0.614787 0 4.15107 0 +C C60 1 0.68433201 0.94117866 0.93908649 1 1.575161 0 0.212502 0.621982 0 4.218041 0 +C C61 1 0.56066382 0.81674199 0.06221983 1 1.579349 0 0.212229 0.620812 0 4.222114 0 +C C62 1 0.56682624 0.06977188 0.06966169 1 1.598064 0 0.228471 0.614993 0 4.152928 0 +C C63 1 0.31418969 0.06196681 0.05987844 1 1.561277 0 0.213039 0.620769 0 4.225897 0 +C C64 1 0.89864920 0.40580962 0.40238234 1 -0.022067 0 -0.011962 -0.057589 0 3.912883 0 +C C65 1 0.85024837 0.34560969 0.34771330 1 0.052281 0 -0.011727 -0.055738 0 3.909996 0 +C C66 1 0.82726719 0.44771119 0.38747550 1 -0.054092 0 -0.007328 0.100144 0 3.91866 0 +C C67 1 0.92175460 0.30378552 0.36252310 1 -0.122352 0 -0.006582 0.099326 0 3.918877 0 +C C68 1 0.80468435 0.41725682 0.36081109 1 0.011872 0 -0.085463 -0.139185 0 3.955833 0 +C C69 1 0.94429303 0.33425528 0.38919424 1 0.038359 0 -0.085877 -0.138465 0 3.956096 0 +C C70 1 0.09946597 0.60036520 0.59567812 1 -0.012835 0 -0.012211 -0.057942 0 3.914102 0 +C C71 1 0.15027216 0.64987243 0.65432396 1 -0.014344 0 -0.012192 -0.05797 0 3.913594 0 +C C72 1 0.14296361 0.64314714 0.58282406 1 -0.075772 0 -0.006821 0.100543 0 3.922963 0 +C C73 1 0.10679841 0.60706600 0.66718648 1 -0.077099 0 -0.007087 0.100337 0 3.921763 0 +C C74 1 0.16722712 0.66683034 0.61194657 1 0.054608 0 -0.085051 -0.137709 0 3.952546 0 +C C75 1 0.08251443 0.58339450 0.63805833 1 0.06113 0 -0.08446 -0.136397 0 3.951545 0 +C C76 1 0.30465131 0.45432383 0.40076926 1 0.593056 0 0.087086 0.281106 0 4.08245 0 +C C77 1 0.44530244 0.29509116 0.34928885 1 0.575471 0 0.086047 0.280378 0 4.086945 0 +C C78 1 0.25831531 0.41543479 0.41385761 1 -0.144644 0 -0.038255 -0.231195 0 3.91272 0 +C C79 1 0.49167266 0.33388355 0.33606813 1 -0.086862 0 -0.038775 -0.232932 0 3.913568 0 +C C80 1 0.37719815 0.33918885 0.37294037 1 -0.161539 0 -0.03959 -0.137881 0 4.149642 0 +C C81 1 0.37291853 0.41019863 0.37720067 1 -0.138919 0 -0.039533 -0.136665 0 4.145557 0 +C C82 1 0.72589714 0.57589934 0.63030241 1 0.614918 0 0.086593 0.280803 0 4.08821 0 +C C83 1 0.52455978 0.67355887 0.62003668 1 0.62032 0 0.086358 0.281924 0 4.086496 0 +C C84 1 0.74313967 0.58505769 0.58771429 1 -0.141183 0 -0.038467 -0.230859 0 3.918863 0 +C C85 1 0.50735530 0.66469634 0.66265487 1 -0.151469 0 -0.038173 -0.232396 0 3.917302 0 +C C86 1 0.60445783 0.64103621 0.60832563 1 -0.148027 0 -0.039503 -0.140194 0 4.152288 0 +C C87 1 0.64601016 0.60828079 0.64200550 1 -0.133943 0 -0.039539 -0.137669 0 4.151834 0 +C C88 1 0.07674279 0.22541770 0.62943159 1 0.651562 0 0.086188 0.280673 0 4.085254 0 +C C89 1 0.17392877 0.02399621 0.62033210 1 0.613793 0 0.086743 0.281217 0 4.090637 0 +C C90 1 0.08633100 0.24212856 0.58677140 1 -0.112808 0 -0.038563 -0.232513 0 3.916035 0 +C C91 1 0.16403636 0.00734099 0.66295693 1 -0.137393 0 -0.038601 -0.231561 0 3.919204 0 +C C92 1 0.14199399 0.10369592 0.60819828 1 -0.146025 0 -0.039189 -0.137507 0 4.150218 0 +C C93 1 0.10879982 0.14571278 0.64157069 1 -0.180944 0 -0.039153 -0.137946 0 4.14898 0 +C C94 1 0.84199137 0.80119273 0.39734371 1 0.542279 0 0.086297 0.281089 0 4.090207 0 +C C95 1 0.90609031 0.94831195 0.35305977 1 0.53871 0 0.087814 0.28382 0 4.082599 0 +C C96 1 0.91045129 0.75833831 0.41405754 1 -0.093224 0 -0.038485 -0.23176 0 3.920564 0 +C C97 1 0.83765130 0.99112600 0.33624958 1 -0.070156 0 -0.038296 -0.232239 0 3.918487 0 +C C98 1 0.90758078 0.87883666 0.37524190 1 -0.130215 0 -0.039744 -0.140343 0 4.150894 0 +C C99 1 0.84070951 0.87045355 0.37498573 1 -0.134175 0 -0.039529 -0.136953 0 4.150609 0 +C C100 1 0.65512697 0.15310523 0.15040862 1 -0.006501 0 -0.011494 -0.056647 0 3.908707 0 +C C101 1 0.59525241 0.09652668 0.09964633 1 -0.004531 0 -0.01172 -0.057317 0 3.909578 0 +C C102 1 0.66762038 0.16674874 0.10721870 1 -0.066995 0 -0.007061 0.100699 0 3.920361 0 +C C103 1 0.58272080 0.08293210 0.14283865 1 -0.063132 0 -0.006809 0.100984 0 3.921888 0 +C C104 1 0.63794485 0.13861265 0.08297511 1 0.045826 0 -0.085604 -0.138003 0 3.953666 0 +C C105 1 0.61242142 0.11103091 0.16708119 1 0.040058 0 -0.085561 -0.138366 0 3.955053 0 +C C106 1 0.67403035 0.52452310 0.12055940 1 0.560307 0 0.087395 0.282983 0 4.082212 0 +C C107 1 0.57541977 0.72583830 0.12987280 1 0.61743 0 0.087284 0.282101 0 4.086334 0 +C C108 1 0.66460102 0.50769076 0.16321442 1 -0.084335 0 -0.038755 -0.232224 0 3.914253 0 +C C109 1 0.58505821 0.74270737 0.08724379 1 -0.136346 0 -0.038666 -0.231754 0 3.914594 0 +C C110 1 0.60797593 0.64612078 0.14191157 1 -0.129963 0 -0.039169 -0.136908 0 4.149206 0 +C C111 1 0.64148448 0.60425612 0.10849686 1 -0.147721 0 -0.039295 -0.138756 0 4.147824 0 +C C112 1 0.08208817 0.12396929 0.17773635 1 0.553541 0 0.087273 0.282178 0 4.083485 0 +C C113 1 0.16740843 0.12640395 0.07190354 1 0.535604 0 0.08644 0.281595 0 4.090389 0 +C C114 1 0.00967524 0.16299680 0.16494727 1 -0.099175 0 -0.038292 -0.230433 0 3.918687 0 +C C115 1 0.23988274 0.08738609 0.08455139 1 -0.041881 0 -0.039004 -0.232799 0 3.920172 0 +C C116 1 0.10997202 0.13975548 0.10602427 1 -0.183242 0 -0.039252 -0.137639 0 4.152621 0 +C C117 1 0.13965618 0.11072748 0.14365525 1 -0.17896 0 -0.039828 -0.139088 0 4.149016 0 +C C118 1 0.34394338 0.85177869 0.84753131 1 0.037039 0 -0.011886 -0.056699 0 3.911576 0 +C C119 1 0.40726893 0.89685087 0.90222545 1 -0.045484 0 -0.011591 -0.056389 0 3.909647 0 +C C120 1 0.30345269 0.92267690 0.86280812 1 -0.130087 0 -0.006891 0.101604 0 3.921271 0 +C C121 1 0.44764904 0.82584520 0.88706065 1 -0.069315 0 -0.007325 0.100981 0 3.924422 0 +C C122 1 0.33533229 0.94366893 0.88946859 1 0.067705 0 -0.085161 -0.137888 0 3.951881 0 +C C123 1 0.41579853 0.80487068 0.86037177 1 0.076412 0 -0.084911 -0.138435 0 3.954724 0 +C C124 1 0.40855848 0.44857390 0.85279930 1 0.530597 0 0.086002 0.280124 0 4.088091 0 +C C125 1 0.34353367 0.30187962 0.89677083 1 0.563555 0 0.087576 0.282857 0 4.084008 0 +C C126 1 0.34026606 0.49181721 0.83598090 1 -0.072805 0 -0.038648 -0.231313 0 3.916442 0 +C C127 1 0.41181559 0.25862354 0.91366212 1 -0.114175 0 -0.038413 -0.23211 0 3.915495 0 +C C128 1 0.34250106 0.37125377 0.87461087 1 -0.125201 0 -0.040001 -0.140852 0 4.150201 0 +C C129 1 0.40952534 0.37926636 0.87501989 1 -0.138256 0 -0.03936 -0.136306 0 4.147137 0 +C C130 1 0.94471121 0.79544364 0.84936105 1 0.550808 0 0.087571 0.281521 0 4.083389 0 +C C131 1 0.80494517 0.95535232 0.90062870 1 0.518874 0 0.086311 0.280958 0 4.086579 0 +C C132 1 0.99114924 0.83411397 0.83601188 1 -0.087883 0 -0.03874 -0.230939 0 3.917259 0 +C C133 1 0.75839104 0.91685598 0.91407296 1 -0.069734 0 -0.038284 -0.231387 0 3.915038 0 +C C134 1 0.87278352 0.91088591 0.87694263 1 -0.121878 0 -0.039354 -0.138238 0 4.149502 0 +C C135 1 0.87666176 0.83989188 0.87294206 1 -0.112954 0 -0.039149 -0.136285 0 4.145702 0 +S S136 1 0.29836199 0.32533637 0.39755577 1 0.242578 0 0.056926 0.107664 0 2.792587 0 +S S137 1 0.45179621 0.42394340 0.35248355 1 0.233599 0 0.056557 0.107528 0 2.791537 0 +S S138 1 0.66206134 0.63285134 0.56212990 1 0.247071 0 0.058379 0.110253 0 2.796795 0 +S S139 1 0.58845841 0.61679572 0.68820184 1 0.24146 0 0.058013 0.109702 0 2.795736 0 +S S140 1 0.13449580 0.16065082 0.56176088 1 0.235902 0 0.056594 0.107591 0 2.793054 0 +S S141 1 0.11601936 0.08875666 0.68800849 1 0.235943 0 0.057293 0.108292 0 2.793726 0 +S S142 1 0.97284032 0.80247499 0.40248247 1 0.240437 0 0.059217 0.111682 0 2.79573 0 +S S143 1 0.77552214 0.94671783 0.34765306 1 0.239949 0 0.057875 0.109392 0 2.794933 0 +S S144 1 0.61576686 0.58901469 0.18830050 1 0.236301 0 0.056842 0.107939 0 2.792588 0 +S S145 1 0.63393511 0.66142890 0.06211280 1 0.23796 0 0.057863 0.109585 0 2.791973 0 +S S146 1 0.01197670 0.18347342 0.11163171 1 0.293508 0 0.058548 0.109646 0 2.798145 0 +S S147 1 0.23770476 0.06708437 0.13791622 1 0.278268 0 0.058564 0.110675 0 2.794064 0 +S S148 1 0.27759942 0.44795378 0.84731587 1 0.23974 0 0.058969 0.111268 0 2.796269 0 +S S149 1 0.47430685 0.30269013 0.90244554 1 0.242054 0 0.056986 0.108004 0 2.793581 0 +S S150 1 0.95163787 0.92436141 0.85205384 1 0.233752 0 0.057802 0.108889 0 2.797597 0 +S S151 1 0.79768163 0.82663684 0.89790696 1 0.235148 0 0.057242 0.108309 0 2.794877 0 +Br Br152 1 0.75600045 0.54592197 0.40068039 1 -0.031533 0 0.016538 -0.06184 0 1.385088 0 +Br Br153 1 0.99331388 0.20583678 0.34913998 1 -0.025393 0 0.019741 -0.057047 0 1.387479 0 +Br Br154 1 0.17339495 0.67221714 0.52721372 1 -0.030404 0 0.015622 -0.063211 0 1.381713 0 +Br Br155 1 0.07671187 0.57756486 0.72279090 1 -0.027455 0 0.015819 -0.063111 0 1.381238 0 +Br Br156 1 0.72315229 0.22247811 0.07767280 1 -0.028482 0 0.016146 -0.06271 0 1.383789 0 +Br Br157 1 0.52676323 0.02765249 0.17241248 1 -0.029448 0 0.016146 -0.062604 0 1.383903 0 +Br Br158 1 0.20560295 0.99572447 0.84971139 1 -0.035158 0 0.014409 -0.066218 0 1.379918 0 +Br Br159 1 0.54558181 0.75292435 0.90010194 1 -0.034566 0 0.013373 -0.067074 0 1.379994 0 +O O160 1 0.00081304 0.49859684 0.50012430 1 -1.225008 0 -0.570017 -1.030231 0 2.522879 0 +O O161 1 0.07813642 0.31491538 0.52263023 1 -1.182371 0 -0.326898 -0.558075 0 2.322302 0 +O O162 1 0.03379191 0.53058334 0.58554049 1 -1.166146 0 -0.310687 -0.535327 0 2.328979 0 +O O163 1 0.15475864 0.50663190 0.44898916 1 -1.162633 0 -0.312783 -0.523942 0 2.334024 0 +O O164 1 0.02716797 0.37475091 0.58062937 1 -1.165151 0 -0.312506 -0.524513 0 2.3334 0 +O O165 1 0.15414347 0.39157200 0.44673992 1 -1.183202 0 -0.325976 -0.557486 0 2.324345 0 +O O166 1 0.08146148 0.58838607 0.52951366 1 -1.168416 0 -0.309481 -0.539283 0 2.434114 0 +O O167 1 0.00320607 0.65709730 0.44895659 1 -1.171578 0 -0.324377 -0.551615 0 2.338475 0 +O O168 1 0.88812018 0.49495312 0.44429567 1 -1.175091 0 -0.310477 -0.539887 0 2.445191 0 +O O169 1 0.88893998 0.65325611 0.44820110 1 -1.156178 0 -0.313084 -0.525079 0 2.332184 0 +O O170 1 0.99684904 0.38638435 0.44081323 1 -1.169055 0 -0.31278 -0.540528 0 2.312876 0 +O O171 1 0.87641704 0.52646351 0.58156450 1 -1.164498 0 -0.313359 -0.527095 0 2.328477 0 +O O172 1 0.81540107 0.57738812 0.52386451 1 -1.139012 0 -0.324008 -0.549808 0 2.339506 0 +O O173 1 0.74866534 0.25065746 0.25043275 1 -1.226033 0 -0.569932 -1.029962 0 2.519613 0 +O O174 1 0.59561869 0.35792964 0.30326575 1 -1.179317 0 -0.326169 -0.556877 0 2.324675 0 +O O175 1 0.66567632 0.16233955 0.21847291 1 -1.166787 0 -0.311048 -0.537017 0 2.319002 0 +O O176 1 0.72672435 0.37517043 0.16936333 1 -1.165521 0 -0.312841 -0.524051 0 2.333335 0 +O O177 1 0.59467638 0.24339325 0.29994741 1 -1.16403 0 -0.313565 -0.526765 0 2.324718 0 +O O178 1 0.67192742 0.43463025 0.22728346 1 -1.179477 0 -0.325618 -0.557336 0 2.321656 0 +O O179 1 0.72220229 0.21792545 0.16563874 1 -1.1787 0 -0.309712 -0.539598 0 2.437474 0 +O O180 1 0.87758818 0.22420102 0.16934230 1 -1.172942 0 -0.324063 -0.550857 0 2.335694 0 +O O181 1 0.85969045 0.25484312 0.30729883 1 -1.169796 0 -0.309124 -0.537821 0 2.448687 0 +O O182 1 0.93416096 0.17164371 0.22838539 1 -1.138777 0 -0.311199 -0.52124 0 2.337775 0 +O O183 1 0.75260211 0.36513873 0.30872762 1 -1.168926 0 -0.31263 -0.540227 0 2.311322 0 +O O184 1 0.74637686 0.09149708 0.29956136 1 -1.170749 0 -0.325059 -0.55557 0 2.326993 0 +O O185 1 0.85880255 0.09679341 0.30339202 1 -1.145488 0 -0.312084 -0.52079 0 2.336642 0 +O O186 1 0.25045069 0.75012436 0.74984306 1 -1.223432 0 -0.570097 -1.030219 0 2.524013 0 +O O187 1 0.37430706 0.72340427 0.66862194 1 -1.158983 0 -0.312834 -0.525274 0 2.329192 0 +O O188 1 0.36352318 0.75705068 0.80708134 1 -1.17282 0 -0.311482 -0.536756 0 2.325595 0 +O O189 1 0.17033854 0.93472835 0.72693619 1 -1.172459 0 -0.32567 -0.553521 0 2.331998 0 +O O190 1 0.43473407 0.67438706 0.72661303 1 -1.163305 0 -0.325443 -0.555023 0 2.32989 0 +O O191 1 0.22304744 0.87454060 0.66915622 1 -1.153692 0 -0.312242 -0.52504 0 2.332354 0 +O O192 1 0.25088884 0.86171881 0.80797489 1 -1.169106 0 -0.310815 -0.541356 0 2.428866 0 +O O193 1 0.09406184 0.85873430 0.80227006 1 -1.170029 0 -0.324777 -0.55237 0 2.332321 0 +O O194 1 0.16756634 0.66259233 0.72046727 1 -1.168559 0 -0.309859 -0.539413 0 2.434916 0 +O O195 1 0.09521202 0.74259421 0.80103097 1 -1.164581 0 -0.312521 -0.523889 0 2.332526 0 +O O196 1 0.21711978 0.71857083 0.66439326 1 -1.174041 0 -0.310119 -0.534338 0 2.32838 0 +O O197 1 0.36075492 0.59835422 0.80281154 1 -1.148485 0 -0.313892 -0.528327 0 2.322488 0 +O O198 1 0.24782707 0.59258572 0.80080724 1 -1.171929 0 -0.32442 -0.55062 0 2.339176 0 +O O199 1 0.49998790 0.00058775 0.99957845 1 -1.226575 0 -0.57019 -1.030771 0 2.521187 0 +O O200 1 0.50289465 0.15851142 0.95037070 1 -1.174801 0 -0.325 -0.554472 0 2.331037 0 +O O201 1 0.38901328 0.99341821 0.94091712 1 -1.167607 0 -0.310979 -0.535606 0 2.329658 0 +O O202 1 0.65548457 0.89227142 0.94754435 1 -1.165353 0 -0.325632 -0.553965 0 2.332936 0 +O O203 1 0.39138889 0.15185878 0.94585718 1 -1.163314 0 -0.312491 -0.524135 0 2.329151 0 +O O204 1 0.65519435 0.00757295 0.95019425 1 -1.164543 0 -0.313024 -0.527439 0 2.321369 0 +O O205 1 0.49920636 0.88615906 0.94290757 1 -1.17789 0 -0.310325 -0.540037 0 2.425348 0 +O O206 1 0.58020350 0.81555523 0.02334974 1 -1.169926 0 -0.325242 -0.5538 0 2.330996 0 +O O207 1 0.52809907 0.03175704 0.08442125 1 -1.179581 0 -0.309605 -0.539289 0 2.437265 0 +O O208 1 0.52243380 0.87540938 0.08088630 1 -1.165466 0 -0.312472 -0.524574 0 2.331613 0 +O O209 1 0.58425763 0.08770001 0.03159096 1 -1.170684 0 -0.3107 -0.536617 0 2.320187 0 +O O210 1 0.31559056 0.07631685 0.02094276 1 -1.156904 0 -0.312506 -0.525324 0 2.328335 0 +O O211 1 0.37180331 0.02687462 0.08025576 1 -1.168411 0 -0.324517 -0.551464 0 2.338929 0 +O O212 1 0.28582260 0.52500747 0.40978037 1 -1.088061 0 -0.329927 -0.396724 0 2.274326 0 +O O213 1 0.46388064 0.22441713 0.34034876 1 -1.083946 0 -0.33041 -0.39583 0 2.268691 0 +O O214 1 0.77954064 0.54045679 0.65647094 1 -1.123318 0 -0.329714 -0.395136 0 2.26944 0 +O O215 1 0.47104350 0.70894281 0.59378831 1 -1.116186 0 -0.329643 -0.39593 0 2.268059 0 +O O216 1 0.04109456 0.27923952 0.65535174 1 -1.118765 0 -0.329287 -0.394641 0 2.269323 0 +O O217 1 0.20952211 0.97006241 0.59448592 1 -1.086191 0 -0.329583 -0.395643 0 2.271059 0 +O O218 1 0.78496902 0.77846393 0.40216017 1 -1.092226 0 -0.329685 -0.397428 0 2.274449 0 +O O219 1 0.96306933 0.97105115 0.34841301 1 -1.076387 0 -0.329471 -0.396687 0 2.271948 0 +O O220 1 0.70979693 0.47086304 0.09455041 1 -1.098553 0 -0.329681 -0.396302 0 2.273801 0 +O O221 1 0.53959411 0.77957814 0.15583129 1 -1.118784 0 -0.330464 -0.397761 0 2.274334 0 +O O222 1 0.09437993 0.10220276 0.21766798 1 -1.102026 0 -0.329229 -0.395518 0 2.273987 0 +O O223 1 0.15476383 0.14819976 0.03202671 1 -1.089643 0 -0.329129 -0.39567 0 2.268593 0 +O O224 1 0.46567774 0.47114120 0.84814052 1 -1.086775 0 -0.330175 -0.396273 0 2.270459 0 +O O225 1 0.28634054 0.27944590 0.90135629 1 -1.110126 0 -0.330343 -0.395881 0 2.267557 0 +O O226 1 0.96346675 0.72470182 0.84047110 1 -1.083455 0 -0.330673 -0.397837 0 2.272514 0 +O O227 1 0.78668716 0.02600245 0.90947669 1 -1.122781 0 -0.330761 -0.397043 0 2.267804 0 diff --git a/qmof_database/relaxed_structures/qmof-7ae7339.cif b/qmof_database/relaxed_structures/qmof-7ae7339.cif new file mode 100644 index 0000000000000000000000000000000000000000..710e583243a8ca030160dfd694f78034a2db728b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-7ae7339.cif @@ -0,0 +1,181 @@ +# generated using pymatgen +data_Ag2P2H27C27(NO2)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.79729297 +_cell_length_b 9.79731733 +_cell_length_c 15.89054444 +_cell_angle_alpha 76.06659361 +_cell_angle_beta 76.06687609 +_cell_angle_gamma 75.34184633 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Ag2P2H27C27(NO2)3 +_chemical_formula_sum 'Ag4 P4 H54 C54 N6 O12' +_cell_volume 1405.70718964 +_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 0.90498727 0.22502924 0.58850077 1 0 0.412351 0 1.552377 0 0 0.29491 0 1.98758 0 0 0.317705 0 1.945152 0 0 0.449867 0.279512 0 2.015285 0 +Ag Ag1 1 0.22502826 0.90498896 0.08850141 1 0 0.412342 0 1.552416 0 0 0.294889 0 1.987628 0 0 0.317683 0 1.945203 0 0 0.44987 0.279502 0 2.015333 0 +Ag Ag2 1 0.75820343 0.61898321 0.26534393 1 0 0.40121 0 1.61275 0 0 0.28862 0 2.057372 0 0 0.309614 0 2.015102 0 0 0.451821 0.274353 0 2.084972 0 +Ag Ag3 1 0.61898828 0.75820479 0.76534465 1 0 0.401183 0 1.612757 0 0 0.288623 0 2.057373 0 0 0.309616 0 2.015104 0 0 0.451822 0.274348 0 2.08497 0 +P P4 1 0.89288631 0.35923600 0.44656251 1 0 0.416964 0 3.96373 0 0 0.367982 0 4.421296 0 0 0.379069 0 4.41953 0 0 0.083336 0.359732 0 4.4214 0 +P P5 1 0.35923712 0.89288769 0.94656379 1 0 0.416883 0 3.963751 0 0 0.367923 0 4.421322 0 0 0.379015 0 4.419552 0 0 0.083313 0.359675 0 4.421438 0 +P P6 1 0.85396883 0.37498088 0.26429493 1 0 0.406128 0 3.938497 0 0 0.342933 0 4.417458 0 0 0.357045 0 4.4121 0 0 0.083136 0.33225 0 4.42049 0 +P P7 1 0.37498462 0.85397198 0.76429565 1 0 0.406258 0 3.9384 0 0 0.343011 0 4.417502 0 0 0.35712 0 4.412148 0 0 0.083204 0.332341 0 4.420511 0 +H H8 1 0.11069719 0.42756249 0.28129091 1 0 0.083922 0 0.995973 0 0 0.093448 0 1.06348 0 0 0.095505 0 1.063325 0 0 0.096838 0.091597 0 1.064379 0 +H H9 1 0.42756387 0.11069896 0.78129099 1 0 0.083922 0 0.996038 0 0 0.093413 0 1.063569 0 0 0.095488 0 1.063395 0 0 0.096818 0.091564 0 1.06446 0 +H H10 1 0.28655202 0.58466553 0.24471583 1 0 0.094997 0 0.937329 0 0 0.109025 0 0.992364 0 0 0.111732 0 0.991621 0 0 0.103747 0.106894 0 0.993094 0 +H H11 1 0.58466749 0.28655514 0.74471559 1 0 0.095046 0 0.937237 0 0 0.10906 0 0.992289 0 0 0.111768 0 0.991544 0 0 0.103745 0.106895 0 0.993052 0 +H H12 1 0.30068745 0.72191206 0.35457435 1 0 0.094948 0 0.967548 0 0 0.102365 0 1.033614 0 0 0.10524 0 1.032317 0 0 0.101608 0.09965 0 1.035868 0 +H H13 1 0.72191118 0.30068773 0.85457704 1 0 0.094936 0 0.967528 0 0 0.102358 0 1.033588 0 0 0.105234 0 1.032291 0 0 0.1016 0.099642 0 1.035836 0 +H H14 1 0.13682104 0.69916532 0.50188292 1 0 0.079395 0 0.970674 0 0 0.092077 0 1.030367 0 0 0.094374 0 1.02998 0 0 0.099478 0.090557 0 1.030462 0 +H H15 1 0.69916596 0.13682043 0.00188132 1 0 0.079384 0 0.970731 0 0 0.092104 0 1.030377 0 0 0.094401 0 1.029988 0 0 0.099468 0.090586 0 1.03048 0 +H H16 1 0.95978440 0.54270307 0.53859214 1 0 0.090551 0 0.968711 0 0 0.098888 0 1.035539 0 0 0.101551 0 1.034386 0 0 0.099227 0.09692 0 1.03639 0 +H H17 1 0.54270628 0.95978373 0.03859168 1 0 0.090553 0 0.968675 0 0 0.098901 0 1.035494 0 0 0.101562 0 1.034342 0 0 0.099231 0.096934 0 1.036349 0 +H H18 1 0.79963098 0.67850541 0.41528606 1 0 0.097047 0 0.990584 0 0 0.105988 0 1.053327 0 0 0.108381 0 1.052697 0 0 0.098955 0.104433 0 1.053362 0 +H H19 1 0.67850632 0.79962892 0.91528794 1 0 0.097046 0 0.990624 0 0 0.106 0 1.053349 0 0 0.108392 0 1.052719 0 0 0.098963 0.104446 0 1.053382 0 +H H20 1 0.56275673 0.83715688 0.44682756 1 0 0.090157 0 0.949526 0 0 0.104315 0 1.003846 0 0 0.106611 0 1.003215 0 0 0.104748 0.102634 0 1.004419 0 +H H21 1 0.83715654 0.56275459 0.94682588 1 0 0.090165 0 0.949478 0 0 0.104352 0 1.003766 0 0 0.106647 0 1.003136 0 0 0.104757 0.102666 0 1.004337 0 +H H22 1 0.34794273 0.73304873 0.52427472 1 0 0.080059 0 0.961541 0 0 0.091715 0 1.022571 0 0 0.093767 0 1.022755 0 0 0.098311 0.09018 0 1.022587 0 +H H23 1 0.73304844 0.34794399 0.02427268 1 0 0.080035 0 0.961576 0 0 0.091691 0 1.022621 0 0 0.093743 0 1.022804 0 0 0.098289 0.090156 0 1.022638 0 +H H24 1 0.37008297 0.46729364 0.55827273 1 0 0.082845 0 0.972034 0 0 0.092255 0 1.03609 0 0 0.093792 0 1.03767 0 0 0.095977 0.091719 0 1.033792 0 +H H25 1 0.46729367 0.37008183 0.05827493 1 0 0.082851 0 0.97202 0 0 0.092265 0 1.03608 0 0 0.093807 0 1.037652 0 0 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-0.204235 -0.391557 0 2.11437 0 +O O125 1 0.04907402 0.91477949 0.20688567 1 0 -0.442306 0 1.866762 0 0 -0.40713 0 2.110243 0 0 -0.424049 0 2.10702 0 0 -0.204233 -0.391582 0 2.114375 0 +O O126 1 0.73979329 0.00302618 0.65963658 1 0 -0.461575 0 1.773027 0 0 -0.448506 0 1.991233 0 0 -0.460106 0 1.988917 0 0 -0.185095 -0.436955 0 1.995421 0 +O O127 1 0.00302547 0.73979051 0.15963774 1 0 -0.461588 0 1.772942 0 0 -0.448507 0 1.991155 0 0 -0.460131 0 1.988805 0 0 -0.185097 -0.43695 0 1.995342 0 +O O128 1 0.81408999 0.86809538 0.77894662 1 0 -0.421084 0 1.82248 0 0 -0.39589 0 2.043406 0 0 -0.409584 0 2.043299 0 0 -0.173281 -0.383109 0 2.04652 0 +O O129 1 0.86809386 0.81408929 0.27894388 1 0 -0.421144 0 1.822534 0 0 -0.395906 0 2.043428 0 0 -0.409632 0 2.043295 0 0 -0.173242 -0.383107 0 2.046521 0 +O O130 1 0.79236760 0.55242983 0.76743581 1 0 -0.448277 0 1.860011 0 0 -0.422669 0 2.104957 0 0 -0.442684 0 2.097101 0 0 -0.205784 -0.408301 0 2.109685 0 +O O131 1 0.55243106 0.79236732 0.26743525 1 0 -0.448276 0 1.860002 0 0 -0.422647 0 2.104962 0 0 -0.442661 0 2.097105 0 0 -0.205789 -0.408277 0 2.10969 0 +O O132 1 0.72015272 0.53693796 0.64939789 1 0 -0.445826 0 1.76494 0 0 -0.443095 0 1.978937 0 0 -0.457362 0 1.973933 0 0 -0.180296 -0.432602 0 1.98146 0 +O O133 1 0.53693779 0.72015275 0.14939822 1 0 -0.445688 0 1.765034 0 0 -0.442915 0 1.979051 0 0 -0.457181 0 1.974051 0 0 -0.180196 -0.432422 0 1.981579 0 diff --git a/qmof_database/relaxed_structures/qmof-7b530d7.cif b/qmof_database/relaxed_structures/qmof-7b530d7.cif new file mode 100644 index 0000000000000000000000000000000000000000..862281faea75adfb7ca15c57900788d66efde370 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-7b530d7.cif @@ -0,0 +1,149 @@ +# generated using pymatgen +data_CdH15C21S3N5O6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.63554464 +_cell_length_b 11.84539984 +_cell_length_c 12.15808579 +_cell_angle_alpha 85.11086798 +_cell_angle_beta 71.09332283 +_cell_angle_gamma 90.50361936 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH15C21S3N5O6 +_chemical_formula_sum 'Cd2 H30 C42 S6 N10 O12' +_cell_volume 1171.41402319 +_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 0.83615298 0.36044813 0.07060799 1 0 1.184475 0 1.630543 0 0 0.985925 0 2.090316 0 0 1.045003 0 2.033187 0 0 0.790808 0.943816 0 2.129629 0 +Cd Cd1 1 0.16384447 0.63954279 0.92939011 1 0 1.184664 0 1.630256 0 0 0.986107 0 2.090025 0 0 1.045183 0 2.032892 0 0 0.790905 0.944 0 2.129342 0 +H H2 1 0.88772471 0.54139432 0.24851227 1 0 0.091608 0 0.985499 0 0 0.096464 0 1.054089 0 0 0.100314 0 1.050315 0 0 0.112398 0.093589 0 1.056939 0 +H H3 1 0.11227577 0.45860930 0.75148230 1 0 0.091657 0 0.98534 0 0 0.09652 0 1.05393 0 0 0.100367 0 1.050159 0 0 0.112418 0.093641 0 1.056784 0 +H H4 1 0.80219104 0.56375519 0.46504355 1 0 0.102766 0 0.977301 0 0 0.104942 0 1.053559 0 0 0.108774 0 1.051598 0 0 0.09913 0.102161 0 1.055149 0 +H H5 1 0.19782399 0.43624688 0.53495051 1 0 0.102698 0 0.977378 0 0 0.104923 0 1.053597 0 0 0.108753 0 1.05164 0 0 0.09912 0.102146 0 1.055181 0 +H H6 1 0.59589034 0.42389520 0.60321134 1 0 0.097192 0 0.938144 0 0 0.107008 0 1.000248 0 0 0.110033 0 0.998282 0 0 0.104715 0.104784 0 1.001734 0 +H H7 1 0.40413066 0.57610784 0.39678709 1 0 0.097193 0 0.938196 0 0 0.10706 0 1.000242 0 0 0.110081 0 0.998276 0 0 0.104737 0.104843 0 1.001725 0 +H H8 1 0.41573002 0.24843896 0.63291299 1 0 0.09703 0 0.934903 0 0 0.110729 0 0.989545 0 0 0.113824 0 0.988377 0 0 0.103915 0.108466 0 0.990526 0 +H H9 1 0.58428608 0.75156837 0.36709184 1 0 0.096992 0 0.934837 0 0 0.11071 0 0.989457 0 0 0.113809 0 0.988281 0 0 0.103908 0.108448 0 0.99043 0 +H H10 1 0.33015490 0.08339498 0.54965241 1 0 0.093663 0 0.979551 0 0 0.101296 0 1.049263 0 0 0.104109 0 1.048105 0 0 0.094941 0.09926 0 1.05014 0 +H H11 1 0.66986338 0.91660904 0.45035639 1 0 0.093727 0 0.979573 0 0 0.101352 0 1.049272 0 0 0.10416 0 1.048141 0 0 0.094966 0.099323 0 1.050147 0 +H H12 1 0.35777552 0.97450713 0.38117981 1 0 0.095183 0 0.991636 0 0 0.099046 0 1.067333 0 0 0.102299 0 1.064618 0 0 0.097209 0.096668 0 1.069327 0 +H H13 1 0.64222910 0.02549342 0.61883391 1 0 0.095225 0 0.991636 0 0 0.099076 0 1.067376 0 0 0.102326 0 1.064669 0 0 0.097222 0.096699 0 1.069366 0 +H H14 1 0.47983204 0.95970657 0.16391591 1 0 0.110329 0 0.949972 0 0 0.119795 0 1.010142 0 0 0.123568 0 1.00817 0 0 0.106674 0.117046 0 1.011783 0 +H H15 1 0.52015815 0.04029550 0.83609502 1 0 0.110324 0 0.949819 0 0 0.119767 0 1.010032 0 0 0.123541 0 1.008055 0 0 0.106646 0.117019 0 1.011669 0 +H H16 1 0.65585862 0.12462057 0.03938356 1 0 0.090671 0 0.955102 0 0 0.100859 0 1.015229 0 0 0.103463 0 1.01253 0 0 0.117163 0.098903 0 1.01724 0 +H H17 1 0.34413277 0.87537720 0.96062260 1 0 0.090771 0 0.955028 0 0 0.10089 0 1.015224 0 0 0.103495 0 1.012524 0 0 0.117185 0.098938 0 1.017228 0 +H H18 1 0.46208956 0.41123027 0.09451547 1 0 0.144031 0 0.944554 0 0 0.153421 0 1.00735 0 0 0.157066 0 1.004303 0 0 0.105721 0.150764 0 1.009722 0 +H H19 1 0.53790124 0.58876978 0.90547331 1 0 0.143949 0 0.944645 0 0 0.153392 0 1.007403 0 0 0.157041 0 1.004347 0 0 0.105694 0.150734 0 1.00977 0 +H H20 1 0.35479610 0.27558947 0.11985387 1 0 0.136369 0 0.946423 0 0 0.144261 0 1.013887 0 0 0.146878 0 1.013237 0 0 0.107788 0.142448 0 1.014414 0 +H H21 1 0.64520889 0.72440487 0.88014063 1 0 0.136446 0 0.946381 0 0 0.144257 0 1.01394 0 0 0.146878 0 1.013279 0 0 0.107769 0.142443 0 1.014475 0 +H H22 1 0.03915859 0.28847338 0.66962695 1 0 0.12174 0 0.935768 0 0 0.135119 0 0.996099 0 0 0.137304 0 0.995195 0 0 0.104386 0.133629 0 0.99673 0 +H H23 1 0.96085920 0.71151271 0.33037546 1 0 0.121632 0 0.935764 0 0 0.135024 0 0.9961 0 0 0.13721 0 0.995198 0 0 0.104331 0.133533 0 0.996724 0 +H H24 1 0.89607225 0.39406522 0.66418684 1 0 0.116701 0 0.952157 0 0 0.125382 0 1.023384 0 0 0.12727 0 1.023304 0 0 0.100712 0.124058 0 1.023504 0 +H H25 1 0.10395530 0.60592614 0.33582118 1 0 0.116742 0 0.952144 0 0 0.125457 0 1.023328 0 0 0.127353 0 1.023241 0 0 0.100725 0.124127 0 1.023456 0 +H H26 1 0.22469370 0.01812338 0.16716856 1 0 0.133726 0 0.958525 0 0 0.138054 0 1.030735 0 0 0.140244 0 1.030837 0 0 0.107665 0.13654 0 1.030753 0 +H H27 1 0.77530343 0.98188095 0.83281762 1 0 0.133615 0 0.958611 0 0 0.137928 0 1.030856 0 0 0.14011 0 1.030952 0 0 0.107598 0.136416 0 1.030878 0 +H H28 1 0.11158547 0.93048143 0.10562109 1 0 0.157358 0 0.927965 0 0 0.17005 0 0.984041 0 0 0.172719 0 0.983047 0 0 0.118458 0.168108 0 0.984948 0 +H H29 1 0.88840389 0.06952044 0.89437687 1 0 0.157402 0 0.92787 0 0 0.170112 0 0.98396 0 0 0.172775 0 0.982957 0 0 0.118476 0.168173 0 0.984872 0 +H H30 1 0.24961880 0.20857329 0.93437205 1 0 0.417742 0 0.772195 0 0 0.401565 0 0.822593 0 0 0.410894 0 0.813036 0 0 0.352293 0.394798 0 0.829706 0 +H H31 1 0.75034321 0.79143493 0.06561475 1 0 0.417667 0 0.772418 0 0 0.401517 0 0.822756 0 0 0.410853 0 0.813189 0 0 0.352231 0.394752 0 0.829866 0 +C C32 1 0.80149635 0.48095844 0.31289167 1 0 0.147204 0 3.661284 0 0 0.114943 0 3.913078 0 0 0.123096 0 3.928879 0 0 0.051566 0.10961 0 3.902322 0 +C C33 1 0.19850071 0.51904936 0.68710076 1 0 0.147214 0 3.66109 0 0 0.114914 0 3.912999 0 0 0.12307 0 3.928801 0 0 0.05156 0.109588 0 3.90223 0 +C C34 1 0.75196584 0.49330744 0.43334046 1 0 -0.115168 0 3.716641 0 0 -0.128024 0 3.974634 0 0 -0.135159 0 3.995823 0 0 -0.087404 -0.123403 0 3.960403 0 +C C35 1 0.24804203 0.50669968 0.56665547 1 0 -0.115144 0 3.716648 0 0 -0.128058 0 3.974706 0 0 -0.135194 0 3.995895 0 0 -0.087399 -0.123438 0 3.960471 0 +C C36 1 0.63906448 0.41560587 0.50953451 1 0 -0.054375 0 3.722222 0 0 -0.081204 0 3.974646 0 0 -0.079288 0 3.993995 0 0 -0.067397 -0.082205 0 3.961402 0 +C C37 1 0.36094458 0.58440300 0.49046429 1 0 -0.054351 0 3.72213 0 0 -0.08124 0 3.974558 0 0 -0.079313 0 3.993894 0 0 -0.067444 -0.082248 0 3.961325 0 +C C38 1 0.57884999 0.32396525 0.46600811 1 0 0.018747 0 3.810351 0 0 0.035561 0 4.043795 0 0 0.032452 0 4.06933 0 0 -0.005972 0.037489 0 4.026586 0 +C C39 1 0.42115176 0.67604442 0.53399218 1 0 0.018651 0 3.810533 0 0 0.035513 0 4.043871 0 0 0.032401 0 4.069409 0 0 -0.005873 0.037443 0 4.026665 0 +C C40 1 0.46317050 0.23958147 0.53943309 1 0 -0.103123 0 3.764976 0 0 -0.128633 0 4.024389 0 0 -0.132132 0 4.047508 0 0 -0.087582 -0.126213 0 4.008742 0 +C C41 1 0.53683716 0.76042747 0.46057176 1 0 -0.102893 0 3.764754 0 0 -0.12844 0 4.024121 0 0 -0.131935 0 4.047243 0 0 -0.087548 -0.126016 0 4.008466 0 +C C42 1 0.41647631 0.14876581 0.49401838 1 0 -0.087676 0 3.731928 0 0 -0.108521 0 3.984502 0 0 -0.111406 0 4.007793 0 0 -0.084856 -0.106427 0 3.96872 0 +C C43 1 0.58352999 0.85124059 0.50598783 1 0 -0.087823 0 3.732007 0 0 -0.108706 0 3.984595 0 0 -0.111603 0 4.007889 0 0 -0.084884 -0.10661 0 3.96881 0 +C C44 1 0.48114574 0.13560508 0.37189109 1 0 0.027912 0 3.787461 0 0 0.043955 0 4.017546 0 0 0.040443 0 4.042354 0 0 -0.004181 0.046085 0 4.000832 0 +C C45 1 0.51885569 0.86440128 0.62811535 1 0 0.027874 0 3.787646 0 0 0.043989 0 4.017667 0 0 0.040479 0 4.042472 0 0 -0.004189 0.046113 0 4.000962 0 +C C46 1 0.44089376 0.04032439 0.32316261 1 0 -0.041975 0 3.687081 0 0 -0.06687 0 3.936487 0 0 -0.064541 0 3.955645 0 0 -0.06606 -0.068071 0 3.923402 0 +C C47 1 0.55910628 0.95967858 0.67684528 1 0 -0.042004 0 3.687254 0 0 -0.066922 0 3.936626 0 0 -0.064591 0 3.955783 0 0 -0.066078 -0.068122 0 3.923547 0 +C C48 1 0.50640108 0.03302586 0.20419828 1 0 -0.13037 0 3.737905 0 0 -0.145853 0 3.9987 0 0 -0.15323 0 4.018731 0 0 -0.08808 -0.141144 0 3.985231 0 +C C49 1 0.49359020 0.96697195 0.79581118 1 0 -0.130321 0 3.737715 0 0 -0.145749 0 3.998506 0 0 -0.153127 0 4.018543 0 0 -0.088047 -0.141035 0 3.985028 0 +C C50 1 0.60830534 0.12281631 0.13419131 1 0 0.163362 0 3.67973 0 0 0.126108 0 3.941004 0 0 0.136024 0 3.95581 0 0 0.0575 0.119639 0 3.930845 0 +C C51 1 0.39168489 0.87718487 0.86581723 1 0 0.163188 0 3.679729 0 0 0.12597 0 3.941041 0 0 0.135884 0 3.955847 0 0 0.057464 0.119506 0 3.930885 0 +C C52 1 0.59060850 0.22007784 0.29530485 1 0 0.12683 0 3.780127 0 0 0.117334 0 4.022845 0 0 0.122127 0 4.04588 0 0 0.115904 0.114148 0 4.007244 0 +C C53 1 0.40938342 0.77993091 0.70469766 1 0 0.126616 0 3.780492 0 0 0.117101 0 4.023141 0 0 0.121893 0 4.046178 0 0 0.115733 0.113921 0 4.007547 0 +C C54 1 0.64053787 0.31595722 0.34358938 1 0 0.130185 0 3.765884 0 0 0.120987 0 4.006244 0 0 0.125041 0 4.02918 0 0 0.114259 0.118255 0 3.990706 0 +C C55 1 0.35945426 0.68405402 0.65640954 1 0 0.130165 0 3.766102 0 0 0.121058 0 4.006248 0 0 0.125116 0 4.029183 0 0 0.11425 0.118314 0 3.990726 0 +C C56 1 0.97775332 0.11747066 0.34127952 1 0 0.392607 0 3.799694 0 0 0.374796 0 4.090236 0 0 0.396225 0 4.09776 0 0 0.248926 0.360436 0 4.084928 0 +C C57 1 0.02224445 0.88252962 0.65872008 1 0 0.392692 0 3.799565 0 0 0.374851 0 4.090147 0 0 0.396281 0 4.097668 0 0 0.248898 0.360487 0 4.08485 0 +C C58 1 0.91675568 0.20619910 0.50615300 1 0 0.38246 0 3.814732 0 0 0.363026 0 4.10742 0 0 0.384579 0 4.115585 0 0 0.242181 0.348617 0 4.101591 0 +C C59 1 0.08324086 0.79380376 0.49384990 1 0 0.382421 0 3.814831 0 0 0.362956 0 4.107571 0 0 0.384508 0 4.115737 0 0 0.242162 0.348549 0 4.101735 0 +C C60 1 0.12157134 0.27572331 0.34424662 1 0 0.399613 0 3.79442 0 0 0.378025 0 4.090037 0 0 0.401045 0 4.095831 0 0 0.251836 0.362593 0 4.085872 0 +C C61 1 0.87842647 0.72427868 0.65575363 1 0 0.399483 0 3.794809 0 0 0.377955 0 4.090331 0 0 0.400975 0 4.096122 0 0 0.251783 0.362516 0 4.086176 0 +C C62 1 0.34154654 0.36684324 0.12771335 1 0 -0.298163 0 3.576368 0 0 -0.328668 0 3.82409 0 0 -0.333648 0 3.828267 0 0 -0.151825 -0.325436 0 3.82149 0 +C C63 1 0.65844113 0.63314674 0.87228531 1 0 -0.298159 0 3.576543 0 0 -0.328695 0 3.824265 0 0 -0.333675 0 3.828443 0 0 -0.151793 -0.325455 0 3.821658 0 +C C64 1 0.22980241 0.41317787 0.06005459 1 0 0.725178 0 3.874772 0 0 0.675872 0 4.174558 0 0 0.711156 0 4.166682 0 0 0.20445 0.651831 0 4.179067 0 +C C65 1 0.77017741 0.58680192 0.93994923 1 0 0.724802 0 3.875291 0 0 0.675497 0 4.175026 0 0 0.710781 0 4.167158 0 0 0.204163 0.651451 0 4.179537 0 +C C66 1 0.90909170 0.30785911 0.70067165 1 0 -0.29751 0 3.654265 0 0 -0.332614 0 3.906812 0 0 -0.336639 0 3.912217 0 0 -0.154196 -0.329853 0 3.90291 0 +C C67 1 0.09093128 0.69213292 0.29932742 1 0 -0.297386 0 3.65395 0 0 -0.332599 0 3.906649 0 0 -0.336633 0 3.912059 0 0 -0.154129 -0.329835 0 3.902739 0 +C C68 1 0.11332398 0.01145497 0.14353699 1 0 -0.321866 0 3.653239 0 0 -0.352306 0 3.902065 0 0 -0.35775 0 3.907344 0 0 -0.147734 -0.348802 0 3.898821 0 +C C69 1 0.88667288 0.98854602 0.85645369 1 0 -0.321809 0 3.653873 0 0 -0.352189 0 3.902622 0 0 -0.357582 0 3.907823 0 0 -0.147689 -0.348687 0 3.899384 0 +C C70 1 0.10907506 0.10566125 0.05288735 1 0 0.728052 0 3.742791 0 0 0.676943 0 4.054821 0 0 0.710292 0 4.044485 0 0 0.239922 0.654189 0 4.061439 0 +C C71 1 0.89088576 0.89434781 0.94709961 1 0 0.727684 0 3.742843 0 0 0.676569 0 4.054964 0 0 0.709913 0 4.044638 0 0 0.239778 0.653814 0 4.061568 0 +C C72 1 0.84373631 0.30193854 0.83396013 1 0 0.686342 0 3.911435 0 0 0.642438 0 4.209402 0 0 0.675484 0 4.204077 0 0 0.189524 0.619989 0 4.212139 0 +C C73 1 0.15629750 0.69805193 0.16604087 1 0 0.686614 0 3.910665 0 0 0.642738 0 4.208608 0 0 0.675785 0 4.203278 0 0 0.189686 0.620292 0 4.211347 0 +S S74 1 0.79535784 0.20627777 0.65193304 1 0 0.036335 0 2.48675 0 0 0.036382 0 2.837581 0 0 0.030657 0 2.835114 0 0 0.057399 0.040551 0 2.839102 0 +S S75 1 0.20464836 0.79372435 0.34807114 1 0 0.036204 0 2.486795 0 0 0.036294 0 2.837662 0 0 0.030565 0 2.835203 0 0 0.057339 0.040469 0 2.839176 0 +S S76 1 0.26289111 0.38810869 0.28110789 1 0 0.059476 0 2.346095 0 0 0.060192 0 2.677708 0 0 0.054475 0 2.675199 0 0 0.065831 0.064424 0 2.679421 0 +S S77 1 0.73711515 0.61188736 0.71888700 1 0 0.059557 0 2.346129 0 0 0.06024 0 2.677747 0 0 0.054524 0 2.675239 0 0 0.065886 0.064482 0 2.679455 0 +S S78 1 0.93654584 0.00225323 0.27267738 1 0 0.059319 0 2.365037 0 0 0.050409 0 2.695175 0 0 0.046726 0 2.69314 0 0 0.056596 0.053223 0 2.696623 0 +S S79 1 0.06345205 0.99774958 0.72732112 1 0 0.059383 0 2.365077 0 0 0.050457 0 2.695242 0 0 0.046759 0 2.693178 0 0 0.056641 0.053281 0 2.696694 0 +N N80 1 0.74703776 0.39487320 0.27010155 1 0 -0.346991 0 3.239252 0 0 -0.276692 0 3.501134 0 0 -0.296014 0 3.518897 0 0 -0.322583 -0.263414 0 3.488783 0 +N N81 1 0.25295079 0.60513971 0.72989717 1 0 -0.346902 0 3.239168 0 0 -0.276629 0 3.501038 0 0 -0.29595 0 3.518798 0 0 -0.322569 -0.263347 0 3.488686 0 +N N82 1 0.64970201 0.21302981 0.17848822 1 0 -0.367561 0 3.266405 0 0 -0.297009 0 3.540013 0 0 -0.317787 0 3.55776 0 0 -0.320619 -0.282775 0 3.527593 0 +N N83 1 0.35028967 0.78697300 0.82151492 1 0 -0.367423 0 3.266556 0 0 -0.29691 0 3.540197 0 0 -0.317686 0 3.557944 0 0 -0.320567 -0.282681 0 3.527787 0 +N N84 1 0.03769944 0.28511821 0.45771498 1 0 -0.477638 0 3.019398 0 0 -0.440338 0 3.289234 0 0 -0.459236 0 3.298147 0 0 -0.329381 -0.427896 0 3.283256 0 +N N85 1 0.96229493 0.71488623 0.54228166 1 0 -0.477636 0 3.019479 0 0 -0.440332 0 3.289283 0 0 -0.459233 0 3.298205 0 0 -0.329373 -0.427886 0 3.283302 0 +N N86 1 0.87572488 0.12255803 0.45062628 1 0 -0.474161 0 2.991591 0 0 -0.44147 0 3.264263 0 0 -0.45937 0 3.272008 0 0 -0.333742 -0.429689 0 3.259116 0 +N N87 1 0.12427280 0.87744228 0.54937580 1 0 -0.474153 0 2.991634 0 0 -0.44144 0 3.264319 0 0 -0.459341 0 3.272065 0 0 -0.333683 -0.429654 0 3.259171 0 +N N88 1 0.10278201 0.19055013 0.28309425 1 0 -0.451028 0 3.022716 0 0 -0.411655 0 3.286907 0 0 -0.430999 0 3.297091 0 0 -0.320077 -0.398854 0 3.280001 0 +N N89 1 0.89721700 0.80945187 0.71690655 1 0 -0.450944 0 3.022837 0 0 -0.411597 0 3.28705 0 0 -0.430951 0 3.297248 0 0 -0.320014 -0.398792 0 3.280149 0 +O O90 1 0.08216411 0.37726708 0.09909615 1 0 -0.674353 0 2.081118 0 0 -0.612169 0 2.359545 0 0 -0.642335 0 2.347637 0 0 -0.337373 -0.590941 0 2.367023 0 +O O91 1 0.91781181 0.62272403 0.90092962 1 0 -0.674274 0 2.081015 0 0 -0.611997 0 2.359351 0 0 -0.64216 0 2.347441 0 0 -0.337216 -0.590769 0 2.366833 0 +O O92 1 0.29644912 0.48197790 0.97032957 1 0 -0.659958 0 1.977707 0 0 -0.593305 0 2.226424 0 0 -0.621887 0 2.212251 0 0 -0.338936 -0.573163 0 2.235479 0 +O O93 1 0.70351970 0.51798712 0.02965831 1 0 -0.659594 0 1.978031 0 0 -0.59299 0 2.226783 0 0 -0.621571 0 2.212612 0 0 -0.338773 -0.572852 0 2.235851 0 +O O94 1 0.98590523 0.13793109 0.03330015 1 0 -0.564517 0 2.000721 0 0 -0.529126 0 2.243398 0 0 -0.551395 0 2.235873 0 0 -0.278687 -0.513831 0 2.248317 0 +O O95 1 0.01408833 0.86205213 0.96669625 1 0 -0.564605 0 1.999938 0 0 -0.52911 0 2.242469 0 0 -0.551389 0 2.234961 0 0 -0.27872 -0.51381 0 2.247378 0 +O O96 1 0.26159982 0.14733733 0.99042765 1 0 -0.528646 0 2.020863 0 0 -0.47468 0 2.219028 0 0 -0.495095 0 2.204494 0 0 -0.31902 -0.460422 0 2.228822 0 +O O97 1 0.73837684 0.85267188 0.00955835 1 0 -0.5283 0 2.021262 0 0 -0.47438 0 2.219398 0 0 -0.494805 0 2.204872 0 0 -0.318764 -0.460119 0 2.229193 0 +O O98 1 0.94150700 0.34945436 0.87818771 1 0 -0.660938 0 2.025691 0 0 -0.589343 0 2.278176 0 0 -0.620585 0 2.266438 0 0 -0.339132 -0.567255 0 2.285289 0 +O O99 1 0.05853251 0.65052684 0.12181379 1 0 -0.660938 0 2.025537 0 0 -0.5894 0 2.278093 0 0 -0.62064 0 2.266345 0 0 -0.33921 -0.567312 0 2.285207 0 +O O100 1 0.70680415 0.25480558 0.88846885 1 0 -0.618314 0 1.881267 0 0 -0.572536 0 2.095647 0 0 -0.595219 0 2.086755 0 0 -0.335128 -0.556482 0 2.101057 0 +O O101 1 0.29322248 0.74519513 0.11154093 1 0 -0.618469 0 1.880729 0 0 -0.572677 0 2.095091 0 0 -0.595361 0 2.086197 0 0 -0.335215 -0.556633 0 2.10052 0 diff --git a/qmof_database/relaxed_structures/qmof-7db6d11.cif b/qmof_database/relaxed_structures/qmof-7db6d11.cif new file mode 100644 index 0000000000000000000000000000000000000000..21992967f37347bbf14487e60d88b3f1a0743777 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-7db6d11.cif @@ -0,0 +1,72 @@ +# generated using pymatgen +data_CuH8AuC6(SN)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.75404765 +_cell_length_b 9.06658082 +_cell_length_c 9.06653799 +_cell_angle_alpha 117.74062036 +_cell_angle_beta 96.44855795 +_cell_angle_gamma 96.44974392 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH8AuC6(SN)2 +_chemical_formula_sum 'Cu2 H16 Au2 C12 S4 N4' +_cell_volume 479.64907924 +_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 0.24999012 0.62759172 0.37240713 1 0 0.515046 0.29089 0 2.848234 0 +Cu Cu1 1 0.75000189 0.37241092 0.62758860 1 0 0.515017 0.290829 0 2.848017 0 +H H2 1 0.69342330 0.49213694 0.26095392 1 0 0.104274 0.12925 0 0.975184 0 +H H3 1 0.80655622 0.73904240 0.50787316 1 0 0.104279 0.1293 0 0.975134 0 +H H4 1 0.30656628 0.50786821 0.73904392 1 0 0.104259 0.129239 0 0.975274 0 +H H5 1 0.19343063 0.26094986 0.49213376 1 0 0.104278 0.129288 0 0.975197 0 +H H6 1 0.46964724 0.35658761 0.11828558 1 0 0.086776 0.10276 0 1.041625 0 +H H7 1 0.03034372 0.88170877 0.64341509 1 0 0.086775 0.102735 0 1.041567 0 +H H8 1 0.53033824 0.64341247 0.88170842 1 0 0.086797 0.10276 0 1.041645 0 +H H9 1 0.96965357 0.11828347 0.35659486 1 0 0.086784 0.102752 0 1.041652 0 +H H10 1 0.78104795 0.32061573 0.98077311 1 0 0.092971 0.111949 0 1.011173 0 +H H11 1 0.71894614 0.01922506 0.67939627 1 0 0.092947 0.11193 0 1.011271 0 +H H12 1 0.21893781 0.67938562 0.01922152 1 0 0.09294 0.111929 0 1.011268 0 +H H13 1 0.28104450 0.98077110 0.32060619 1 0 0.092962 0.11193 0 1.011237 0 +H H14 1 0.80998970 0.53546908 0.02322436 1 0 0.090456 0.102254 0 1.03148 0 +H H15 1 0.69000334 0.97677316 0.46453953 1 0 0.090511 0.102332 0 1.031379 0 +H H16 1 0.18999726 0.46453105 0.97676647 1 0 0.090477 0.102287 0 1.031427 0 +H H17 1 0.30999867 0.02322046 0.53546374 1 0 0.09048 0.102303 0 1.031386 0 +Au Au18 1 0.00002879 0.99999701 0.00001047 1 0 0.27158 0.002386 0 3.053358 0 +Au Au19 1 0.50001202 0.00000543 0.99999218 1 0 0.27163 0.00238 0 3.053186 0 +C C20 1 0.07970971 0.24687469 0.15259830 1 0 -0.008206 0.056838 0 3.943863 0 +C C21 1 0.42031866 0.84742450 0.75312495 1 0 -0.00838 0.056706 0 3.943289 0 +C C22 1 0.92033064 0.75313030 0.84742227 1 0 -0.00837 0.056627 0 3.943342 0 +C C23 1 0.57970866 0.15258963 0.24687797 1 0 -0.008228 0.056767 0 3.944255 0 +C C24 1 0.58796155 0.46422613 0.14589151 1 0 -0.156835 -0.173354 0 3.888544 0 +C C25 1 0.91202461 0.85411210 0.53578244 1 0 -0.156854 -0.173415 0 3.888712 0 +C C26 1 0.41202914 0.53578418 0.85410226 1 0 -0.156788 -0.173278 0 3.888431 0 +C C27 1 0.08797013 0.14588914 0.46422278 1 0 -0.156848 -0.173428 0 3.888802 0 +C C28 1 0.69964388 0.42461854 0.99934872 1 0 -0.157932 -0.177085 0 3.904977 0 +C C29 1 0.80035631 0.00064747 0.57539593 1 0 -0.157956 -0.177179 0 3.905452 0 +C C30 1 0.30034718 0.57538667 0.00064486 1 0 -0.15796 -0.177218 0 3.905223 0 +C C31 1 0.19963704 0.99934739 0.42460834 1 0 -0.157925 -0.177088 0 3.905137 0 +S S32 1 0.47124311 0.64926328 0.20051204 1 0 -0.026248 0.038604 0 3.112799 0 +S S33 1 0.02874026 0.79948125 0.35073915 1 0 -0.02623 0.038626 0 3.11269 0 +S S34 1 0.52874171 0.35074066 0.79948043 1 0 -0.026244 0.03861 0 3.112571 0 +S S35 1 0.97125339 0.20051484 0.64926903 1 0 -0.026237 0.038634 0 3.112573 0 +N N36 1 0.12960848 0.39260881 0.24779067 1 0 -0.418569 -0.337823 0 3.564251 0 +N N37 1 0.37039500 0.75221735 0.60738097 1 0 -0.418458 -0.3377 0 3.56359 0 +N N38 1 0.87041023 0.60738604 0.75222002 1 0 -0.418435 -0.337606 0 3.563581 0 +N N39 1 0.62961258 0.24777539 0.39259474 1 0 -0.418536 -0.33772 0 3.564661 0 diff --git a/qmof_database/relaxed_structures/qmof-8287615.cif b/qmof_database/relaxed_structures/qmof-8287615.cif new file mode 100644 index 0000000000000000000000000000000000000000..eb1c8c23b211adc13e586137e24045be5dab9ebf --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8287615.cif @@ -0,0 +1,163 @@ +# generated using pymatgen +data_La2AgH14C24NO16 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.67520795 +_cell_length_b 11.87259488 +_cell_length_c 13.48384657 +_cell_angle_alpha 103.85201220 +_cell_angle_beta 97.97767576 +_cell_angle_gamma 99.11609902 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural La2AgH14C24NO16 +_chemical_formula_sum 'La4 Ag2 H28 C48 N2 O32' +_cell_volume 1308.56092597 +_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 0.95194134 0.11464725 0.39856061 1 0 2.158329 0 1.727148 0 0 2.045446 0 2.235509 0 0 2.147281 0 2.134865 0 0 1.385352 1.968498 0 2.30635 0 +La La1 1 0.04806139 0.88535166 0.60143983 1 0 2.158389 0 1.72706 0 0 2.04555 0 2.235357 0 0 2.147374 0 2.134722 0 0 1.385386 1.968596 0 2.306206 0 +La La2 1 0.68228132 0.38518080 0.38610194 1 0 2.164622 0 1.799881 0 0 2.045057 0 2.329812 0 0 2.146579 0 2.226562 0 0 1.436295 1.967878 0 2.40326 0 +La La3 1 0.31771604 0.61481546 0.61389449 1 0 2.164593 0 1.799939 0 0 2.045079 0 2.329804 0 0 2.146597 0 2.226559 0 0 1.436301 1.96791 0 2.403239 0 +Ag Ag4 1 0.43541288 0.04853662 0.32251969 1 0 0.607709 0 1.306768 0 0 0.468532 0 1.72519 0 0 0.500319 0 1.682172 0 0 0.505941 0.446429 0 1.754878 0 +Ag Ag5 1 0.56458868 0.95146671 0.67748234 1 0 0.607669 0 1.306641 0 0 0.468527 0 1.725133 0 0 0.50031 0 1.682109 0 0 0.505946 0.446426 0 1.754817 0 +H H6 1 0.25861496 0.27045106 0.52311157 1 0 0.432589 0 0.833591 0 0 0.40472 0 0.905752 0 0 0.414242 0 0.895712 0 0 0.316998 0.397834 0 0.913064 0 +H H7 1 0.74138660 0.72954785 0.47688729 1 0 0.432558 0 0.833563 0 0 0.404713 0 0.905662 0 0 0.414232 0 0.895629 0 0 0.317 0.397827 0 0.912977 0 +H H8 1 0.15587528 0.32928918 0.60178415 1 0 0.443101 0 0.852511 0 0 0.408308 0 0.922272 0 0 0.421352 0 0.903533 0 0 0.301703 0.398925 0 0.935714 0 +H H9 1 0.84412908 0.67071150 0.39821681 1 0 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1.996877 0 0 -0.6544 0 2.263337 0 0 -0.688398 0 2.25291 0 0 -0.381832 -0.629644 0 2.269505 0 +O O109 1 0.17857573 0.88830415 0.77516310 1 0 -0.694418 0 1.99698 0 0 -0.654445 0 2.263399 0 0 -0.688433 0 2.252973 0 0 -0.381853 -0.62969 0 2.26957 0 +O O110 1 0.69866195 0.26383592 0.21331740 1 0 -0.675244 0 2.035432 0 0 -0.632058 0 2.294547 0 0 -0.664891 0 2.284992 0 0 -0.367793 -0.608364 0 2.300295 0 +O O111 1 0.30134264 0.73616122 0.78668282 1 0 -0.675231 0 2.03538 0 0 -0.632076 0 2.294427 0 0 -0.664918 0 2.284912 0 0 -0.36783 -0.608376 0 2.300158 0 +O O112 1 0.17115550 0.24998697 0.55876176 1 0 -0.866304 0 1.829412 0 0 -0.807105 0 2.016063 0 0 -0.833327 0 1.986405 0 0 -0.58668 -0.788121 0 2.036929 0 +O O113 1 0.82884792 0.75001461 0.44123783 1 0 -0.866239 0 1.829418 0 0 -0.807046 0 2.016056 0 0 -0.833266 0 1.986405 0 0 -0.586687 -0.788064 0 2.03692 0 +O O114 1 0.71968146 0.92344511 0.35910162 1 0 -0.867693 0 1.827485 0 0 -0.826374 0 2.026404 0 0 -0.850129 0 1.992047 0 0 -0.605781 -0.808957 0 2.050569 0 +O O115 1 0.28031824 0.07655556 0.64089968 1 0 -0.867711 0 1.827429 0 0 -0.826383 0 2.026338 0 0 -0.850137 0 1.991986 0 0 -0.605781 -0.808965 0 2.050502 0 diff --git a/qmof_database/relaxed_structures/qmof-83e2c80.cif b/qmof_database/relaxed_structures/qmof-83e2c80.cif new file mode 100644 index 0000000000000000000000000000000000000000..d7a43635a56c36037d1d8a4166f998d43f7696f0 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-83e2c80.cif @@ -0,0 +1,189 @@ +# generated using pymatgen +data_AgPH18C13(N2O)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.84521189 +_cell_length_b 12.83377088 +_cell_length_c 17.81203069 +_cell_angle_alpha 90.00028207 +_cell_angle_beta 89.99912590 +_cell_angle_gamma 90.00073504 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AgPH18C13(N2O)2 +_chemical_formula_sum 'Ag4 P4 H72 C52 N16 O8' +_cell_volume 1564.78477724 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Ag Ag0 1 0.09746729 0.40487120 0.43739298 1 0.416533 0 0.433118 0.219857 0 2.198947 0 +Ag Ag1 1 0.40252693 0.59512752 0.93739155 1 0.416511 0 0.433126 0.219848 0 2.198998 0 +Ag Ag2 1 0.59748061 0.09512182 0.56260748 1 0.416454 0 0.433172 0.219832 0 2.198942 0 +Ag Ag3 1 0.90252239 0.90487839 0.06260658 1 0.416478 0 0.433134 0.219826 0 2.199014 0 +P P4 1 0.37402275 0.50703457 0.42140371 1 1.114528 0 -0.068665 0.220749 0 4.092545 0 +P P5 1 0.12597503 0.49296716 0.92140524 1 1.114572 0 -0.06868 0.220804 0 4.092626 0 +P P6 1 0.87402907 0.99296492 0.57859683 1 1.114978 0 -0.068694 0.220849 0 4.092556 0 +P P7 1 0.62596162 0.00703462 0.07859169 1 1.115059 0 -0.068709 0.22079 0 4.09259 0 +H H8 1 0.93986229 0.51826855 0.63751275 1 0.054887 0 0.097923 0.102847 0 1.039365 0 +H H9 1 0.56013335 0.48174388 0.13751185 1 0.054987 0 0.097902 0.102776 0 1.039445 0 +H H10 1 0.43987281 0.98171580 0.36247842 1 0.054893 0 0.097937 0.102836 0 1.039325 0 +H H11 1 0.06013754 0.01827849 0.86248546 1 0.054809 0 0.097902 0.102767 0 1.039351 0 +H H12 1 0.11238176 0.65059191 0.71539198 1 0.068274 0 0.102178 0.100964 0 0.996353 0 +H H13 1 0.38760814 0.34941847 0.21538647 1 0.068366 0 0.102169 0.101023 0 0.99643 0 +H H14 1 0.61241817 0.84939880 0.28460111 1 0.068025 0 0.10223 0.100986 0 0.996323 0 +H H15 1 0.88760376 0.15059910 0.78461005 1 0.068082 0 0.102196 0.100943 0 0.996313 0 +H H16 1 0.46613625 0.63026013 0.74370884 1 0.057388 0 0.095144 0.100701 0 1.01838 0 +H H17 1 0.03385837 0.36974422 0.24370042 1 0.057487 0 0.095176 0.100724 0 1.018473 0 +H H18 1 0.96617136 0.86973608 0.25629284 1 0.057662 0 0.095123 0.100687 0 1.018249 0 +H H19 1 0.53385316 0.13026161 0.75629367 1 0.05739 0 0.095167 0.100686 0 1.018328 0 +H H20 1 0.64442789 0.47398302 0.69163707 1 0.062082 0 0.096848 0.094936 0 1.036895 0 +H H21 1 0.85555976 0.52602044 0.19163460 1 0.06199 0 0.096857 0.094977 0 1.036736 0 +H H22 1 0.14446013 0.02601109 0.30836985 1 0.061848 0 0.096866 0.095037 0 1.036842 0 +H H23 1 0.35556844 0.97398048 0.80836493 1 0.062063 0 0.096887 0.094967 0 1.036765 0 +H H24 1 0.60943721 0.39326154 0.48505980 1 0.095273 0 0.113632 0.129377 0 1.002358 0 +H H25 1 0.89055631 0.60673933 0.98506297 1 0.095244 0 0.113602 0.129319 0 1.002413 0 +H H26 1 0.10945444 0.10673545 0.51494002 1 0.095315 0 0.113658 0.129402 0 1.002388 0 +H H27 1 0.39054197 0.89326260 0.01493691 1 0.095224 0 0.113667 0.129446 0 1.002334 0 +H H28 1 0.62356276 0.38007649 0.38611762 1 0.080691 0 0.114759 0.125881 0 0.984238 0 +H H29 1 0.87643762 0.61992524 0.88612036 1 0.080732 0 0.114739 0.125933 0 0.984208 0 +H H30 1 0.12356907 0.11992215 0.61388156 1 0.080721 0 0.11477 0.125944 0 0.984212 0 +H H31 1 0.37642194 0.88007738 0.11388017 1 0.081036 0 0.114735 0.125925 0 0.984214 0 +H H32 1 0.44725065 0.53433574 0.28769560 1 0.084489 0 0.103993 0.111195 0 1.035897 0 +H H33 1 0.05275391 0.46566347 0.78769802 1 0.084547 0 0.104014 0.111216 0 1.035782 0 +H H34 1 0.94724660 0.96566346 0.71230283 1 0.084535 0 0.104002 0.111239 0 1.03582 0 +H H35 1 0.55274899 0.03433236 0.21230214 1 0.084524 0 0.103972 0.111189 0 1.03584 0 +H H36 1 0.32920812 0.64422836 0.32634754 1 0.055227 0 0.109631 0.116048 0 0.964085 0 +H H37 1 0.17079782 0.35577191 0.82635002 1 0.058451 0 0.109624 0.116063 0 0.96403 0 +H H38 1 0.82920147 0.85577005 0.67365270 1 0.055261 0 0.109636 0.116055 0 0.964076 0 +H H39 1 0.67078981 0.14422783 0.17364833 1 0.058537 0 0.10961 0.11606 0 0.963996 0 +H H40 1 0.30414403 0.67194945 0.48315684 1 0.05302 0 0.103951 0.101169 0 1.033418 0 +H H41 1 0.19585276 0.32805350 0.98315908 1 0.053055 0 0.103947 0.101164 0 1.033439 0 +H H42 1 0.80414732 0.82804957 0.51684130 1 0.05304 0 0.103954 0.101199 0 1.033449 0 +H H43 1 0.69584582 0.17194875 0.01684024 1 0.053102 0 0.103958 0.101199 0 1.033411 0 +H H44 1 0.40145782 0.58033936 0.54833875 1 0.097347 0 0.103467 0.108629 0 1.039858 0 +H H45 1 0.09853872 0.41966438 0.04834022 1 0.097281 0 0.103424 0.108643 0 1.039886 0 +H H46 1 0.90147031 0.91965875 0.45166107 1 0.097371 0 0.103433 0.108669 0 1.03987 0 +H H47 1 0.59852599 0.08033955 0.95165798 1 0.097253 0 0.103418 0.108641 0 1.039847 0 +H H48 1 0.74682437 0.54180235 0.54525492 1 0.069757 0 0.117916 0.086928 0 0.991997 0 +H H49 1 0.75316910 0.45820630 0.04525899 1 0.069761 0 0.117917 0.08688 0 0.992082 0 +H H50 1 0.24684088 0.95819783 0.45474468 1 0.069777 0 0.117961 0.086975 0 0.991993 0 +H H51 1 0.25315704 0.04180101 0.95474448 1 0.069763 0 0.117963 0.086937 0 0.992006 0 +H H52 1 0.90862418 0.62615984 0.49415655 1 0.059522 0 0.112514 0.071749 0 0.998081 0 +H H53 1 0.59136606 0.37384266 0.99416236 1 0.059236 0 0.11258 0.071852 0 0.997931 0 +H H54 1 0.40863660 0.87383676 0.50584323 1 0.059707 0 0.112545 0.071778 0 0.99802 0 +H H55 1 0.09135725 0.12616278 0.00584543 1 0.059546 0 0.112554 0.071752 0 0.997942 0 +H H56 1 0.93030021 0.60608504 0.35688799 1 0.053653 0 0.112889 0.069698 0 0.987822 0 +H H57 1 0.56970133 0.39391258 0.85689344 1 0.053665 0 0.112888 0.069678 0 0.987794 0 +H H58 1 0.43029743 0.89391093 0.64310997 1 0.053634 0 0.112882 0.069661 0 0.987827 0 +H H59 1 0.06969680 0.10608492 0.14311448 1 0.05341 0 0.112869 0.069748 0 0.987778 0 +H H60 1 0.79228513 0.50507826 0.31300159 1 0.080435 0 0.118076 0.085246 0 0.985392 0 +H H61 1 0.70771815 0.49491984 0.81300433 1 0.080462 0 0.118067 0.085239 0 0.98537 0 +H H62 1 0.29228600 0.99491756 0.68699830 1 0.080506 0 0.118085 0.085285 0 0.985309 0 +H H63 1 0.20770796 0.00507704 0.18699998 1 0.080394 0 0.118078 0.085263 0 0.985414 0 +H H64 1 0.77038336 0.75314902 0.40812430 1 0.055059 0 0.113702 0.072864 0 1.010535 0 +H H65 1 0.72961906 0.24685364 0.90813056 1 0.055116 0 0.113736 0.072901 0 1.010498 0 +H H66 1 0.27037612 0.74684821 0.59187404 1 0.055177 0 0.113733 0.072904 0 1.010513 0 +H H67 1 0.22961285 0.25314961 0.09187699 1 0.055014 0 0.113733 0.072923 0 1.010587 0 +H H68 1 0.51138801 0.76637183 0.40194331 1 0.048105 0 0.114533 0.077234 0 0.983552 0 +H H69 1 0.98861320 0.23362923 0.90194913 1 0.047648 0 0.114539 0.077251 0 0.983554 0 +H H70 1 0.01138020 0.73362754 0.59805543 1 0.048047 0 0.11454 0.077238 0 0.983599 0 +H H71 1 0.48860999 0.26636954 0.09805578 1 0.047624 0 0.114553 0.077257 0 0.983571 0 +H H72 1 0.94755999 0.34299567 0.58585521 1 0.536036 0 0.289554 0.317816 0 0.99524 0 +H H73 1 0.55244063 0.65701016 0.08585439 1 0.536068 0 0.289582 0.317809 0 0.995172 0 +H H74 1 0.44756201 0.15698179 0.41414039 1 0.536394 0 0.289532 0.31778 0 0.995235 0 +H H75 1 0.05244775 0.84301131 0.91414242 1 0.536437 0 0.289551 0.317779 0 0.995235 0 +H H76 1 0.16971801 0.28225013 0.57214474 1 0.481637 0 0.288197 0.288721 0 1.011182 0 +H H77 1 0.33028343 0.71775846 0.07214475 1 0.481781 0 0.288293 0.28894 0 1.010941 0 +H H78 1 0.66970899 0.21773324 0.42785305 1 0.481829 0 0.288161 0.288595 0 1.011386 0 +H H79 1 0.83030141 0.78225320 0.92785043 1 0.481736 0 0.288113 0.288594 0 1.011332 0 +C C80 1 0.51256310 0.31670195 0.61323007 1 1.521405 0 0.190499 0.566514 0 4.242377 0 +C C81 1 0.98742621 0.68330563 0.11322792 1 1.52149 0 0.190567 0.566704 0 4.242201 0 +C C82 1 0.01256830 0.18329283 0.38677145 1 1.522408 0 0.190657 0.566589 0 4.242513 0 +C C83 1 0.48744547 0.81669774 0.88677308 1 1.520993 0 0.190621 0.56684 0 4.242007 0 +C C84 1 0.39454401 0.40927536 0.63829229 1 0.010683 0 -0.037351 -0.165662 0 3.950471 0 +C C85 1 0.10544312 0.59073214 0.13829037 1 0.010869 0 -0.037189 -0.165631 0 3.950579 0 +C C86 1 0.89455936 0.09071420 0.36171598 1 0.01009 0 -0.037282 -0.16539 0 3.949997 0 +C C87 1 0.60545075 0.90927333 0.86170949 1 0.010747 0 -0.037293 -0.165678 0 3.950323 0 +C C88 1 0.19265154 0.42115889 0.62155702 1 0.38385 0 0.09712 0.284594 0 4.02245 0 +C C89 1 0.30734648 0.57885160 0.12155388 1 0.384099 0 0.096904 0.28434 0 4.022528 0 +C C90 1 0.69265717 0.07882697 0.37844345 1 0.384004 0 0.097235 0.284601 0 4.022442 0 +C C91 1 0.80735081 0.92116302 0.87844368 1 0.3839 0 0.097063 0.284494 0 4.022485 0 +C C92 1 0.09503054 0.50976396 0.64977939 1 -0.061968 0 -0.109858 -0.215415 0 3.978905 0 +C C93 1 0.40495905 0.49025142 0.14978212 1 -0.062525 0 -0.109779 -0.215223 0 3.979033 0 +C C94 1 0.59504294 0.99022975 0.35021380 1 -0.061914 0 -0.10989 -0.215468 0 3.978864 0 +C C95 1 0.90496909 0.00976393 0.85021373 1 -0.061777 0 -0.109779 -0.215269 0 3.978812 0 +C C96 1 0.19174781 0.58354010 0.69328635 1 -0.127222 0 -0.094526 -0.067271 0 4.07117 0 +C C97 1 0.30825612 0.41647246 0.19328097 1 -0.126737 0 -0.094502 -0.067401 0 4.071089 0 +C C98 1 0.69177329 0.91645036 0.30671021 1 -0.127004 0 -0.094554 -0.067254 0 4.071111 0 +C C99 1 0.80824485 0.08354613 0.80671657 1 -0.127037 0 -0.094578 -0.067337 0 4.071082 0 +C C100 1 0.39113929 0.57269289 0.70912167 1 -0.013606 0 -0.118257 -0.146671 0 4.075405 0 +C C101 1 0.10884502 0.42731356 0.20911806 1 -0.01363 0 -0.118268 -0.14665 0 4.07519 0 +C C102 1 0.89116128 0.92730360 0.29088775 1 -0.014015 0 -0.118334 -0.146721 0 4.075884 0 +C C103 1 0.60885602 0.07269278 0.79088514 1 -0.013645 0 -0.118336 -0.146622 0 4.075612 0 +C C104 1 0.48931984 0.48612542 0.68081565 1 -0.074314 0 -0.096053 -0.095045 0 4.047446 0 +C C105 1 0.01067729 0.51388082 0.18080841 1 -0.074544 0 -0.096217 -0.095176 0 4.047641 0 +C C106 1 0.98933793 0.01386556 0.31918476 1 -0.073698 0 -0.096109 -0.095305 0 4.047727 0 +C C107 1 0.51068118 0.98612712 0.81918527 1 -0.074318 0 -0.096112 -0.09514 0 4.047613 0 +C C108 1 0.60973389 0.43677857 0.43199013 1 -0.151407 0 -0.079473 -0.213609 0 3.837559 0 +C C109 1 0.89026320 0.56322270 0.93199203 1 -0.151507 0 -0.079441 -0.213643 0 3.837598 0 +C C110 1 0.10974649 0.06321686 0.56800970 1 -0.151447 0 -0.079483 -0.213729 0 3.837655 0 +C C111 1 0.39024635 0.93678157 0.06800729 1 -0.151569 0 -0.079476 -0.213797 0 3.837539 0 +C C112 1 0.44279608 0.58534274 0.33706346 1 -0.116347 0 -0.076159 -0.207215 0 3.892675 0 +C C113 1 0.05720652 0.41465839 0.83706624 1 -0.119537 0 -0.076148 -0.207198 0 3.892833 0 +C C114 1 0.94279421 0.91465488 0.66293668 1 -0.116398 0 -0.076215 -0.207333 0 3.892642 0 +C C115 1 0.55719604 0.08534215 0.16293502 1 -0.119592 0 -0.076096 -0.207275 0 3.892547 0 +C C116 1 0.41766921 0.61220125 0.49145473 1 -0.122596 0 -0.083175 -0.217206 0 3.885822 0 +C C117 1 0.08232433 0.38780098 0.99145728 1 -0.12269 0 -0.083209 -0.217337 0 3.885949 0 +C C118 1 0.91767428 0.88779775 0.50854443 1 -0.122874 0 -0.083183 -0.217335 0 3.885843 0 +C C119 1 0.58232211 0.11220207 0.00854159 1 -0.123142 0 -0.083145 -0.217267 0 3.88588 0 +C C120 1 0.76848633 0.58421534 0.49236147 1 0.589726 0 0.018007 0.003505 0 3.895165 0 +C C121 1 0.73150690 0.41578715 0.99236604 1 0.589812 0 0.017935 0.003396 0 3.895249 0 +C C122 1 0.26849824 0.91577876 0.50763688 1 0.58934 0 0.017923 0.003429 0 3.895319 0 +C C123 1 0.23149846 0.08422001 0.00763756 1 0.589567 0 0.017927 0.003568 0 3.8951 0 +C C124 1 0.79130177 0.56307150 0.35822225 1 0.556393 0 0.01973 0.003318 0 3.916851 0 +C C125 1 0.70870118 0.43692691 0.85822479 1 0.556345 0 0.019706 0.003352 0 3.916905 0 +C C126 1 0.29130010 0.93692353 0.64177765 1 0.556056 0 0.019672 0.00331 0 3.916877 0 +C C127 1 0.20869273 0.06307075 0.14177951 1 0.55674 0 0.019741 0.003177 0 3.916883 0 +C C128 1 0.63131773 0.71044638 0.40935864 1 0.598613 0 0.016952 -0.002676 0 3.948381 0 +C C129 1 0.86868318 0.28955552 0.90936254 1 0.598357 0 0.016919 -0.002647 0 3.948444 0 +C C130 1 0.13131596 0.78955069 0.59063996 1 0.598506 0 0.016941 -0.002697 0 3.948481 0 +C C131 1 0.36867598 0.21044712 0.09064307 1 0.599219 0 0.016901 -0.002795 0 3.9485 0 +N N132 1 0.09469262 0.35125766 0.57542994 1 -1.277762 0 -0.608448 -0.593217 0 3.39043 0 +N N133 1 0.40530285 0.64875172 0.07542983 1 -1.277999 0 -0.608413 -0.593186 0 3.390455 0 +N N134 1 0.59469666 0.14872520 0.42456661 1 -1.278341 0 -0.608418 -0.592984 0 3.390407 0 +N N135 1 0.90531095 0.85126589 0.92456379 1 -1.278445 0 -0.608315 -0.592934 0 3.390473 0 +N N136 1 0.78053445 0.50691442 0.43079112 1 -0.985044 0 -0.343572 -0.120234 0 3.446428 0 +N N137 1 0.71946269 0.49308529 0.93079434 1 -0.984914 0 -0.343554 -0.120192 0 3.446589 0 +N N138 1 0.28054288 0.99308132 0.56920828 1 -0.985014 0 -0.343574 -0.120285 0 3.446579 0 +N N139 1 0.21945138 0.00691711 0.06920709 1 -0.985225 0 -0.34357 -0.120203 0 3.44646 0 +N N140 1 0.63219607 0.63721826 0.34636344 1 -0.991535 0 -0.34205 -0.152053 0 3.4353 0 +N N141 1 0.86781319 0.36278318 0.84636816 1 -0.991625 0 -0.34198 -0.152084 0 3.435533 0 +N N142 1 0.13218920 0.86277881 0.65363514 1 -0.991281 0 -0.341984 -0.151994 0 3.43531 0 +N N143 1 0.36780024 0.13721633 0.15363689 1 -0.991721 0 -0.342051 -0.151885 0 3.435223 0 +N N144 1 0.61118041 0.66084073 0.48338274 1 -1.02628 0 -0.346221 -0.169107 0 3.437602 0 +N N145 1 0.88881318 0.33916169 0.98338725 1 -1.025331 0 -0.346198 -0.169074 0 3.4376 0 +N N146 1 0.11118571 0.83915620 0.51661654 1 -1.026291 0 -0.346239 -0.169121 0 3.437719 0 +N N147 1 0.38880917 0.16084342 0.01661712 1 -1.026097 0 -0.346228 -0.169156 0 3.43774 0 +O O148 1 0.41686042 0.23221354 0.59915994 1 -1.160476 0 -0.344157 -0.515675 0 2.326141 0 +O O149 1 0.08313995 0.76779523 0.09916269 1 -1.160689 0 -0.344271 -0.515893 0 2.326037 0 +O O150 1 0.91686100 0.26777461 0.40084875 1 -1.161253 0 -0.344316 -0.515777 0 2.326366 0 +O O151 1 0.58316216 0.73221086 0.90083338 1 -1.16035 0 -0.344202 -0.515839 0 2.325971 0 +O O152 1 0.69502663 0.32588924 0.60765804 1 -1.17599 0 -0.336358 -0.579453 0 2.198511 0 +O O153 1 0.80497313 0.67411830 0.10765805 1 -1.17613 0 -0.336343 -0.579454 0 2.19854 0 +O O154 1 0.19502846 0.17410988 0.39234241 1 -1.176129 0 -0.336401 -0.579516 0 2.198568 0 +O O155 1 0.30498801 0.82588462 0.89235020 1 -1.175796 0 -0.336429 -0.579623 0 2.198481 0 diff --git a/qmof_database/relaxed_structures/qmof-84a90c5.cif b/qmof_database/relaxed_structures/qmof-84a90c5.cif new file mode 100644 index 0000000000000000000000000000000000000000..73d82365ebe76852e5545f8016466d80f1af1e7b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-84a90c5.cif @@ -0,0 +1,135 @@ +# generated using pymatgen +data_CuH9C8S2IN +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.48995286 +_cell_length_b 12.53916511 +_cell_length_c 15.60614739 +_cell_angle_alpha 93.39146058 +_cell_angle_beta 90.00086657 +_cell_angle_gamma 90.00082439 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH9C8S2IN +_chemical_formula_sum 'Cu4 H36 C32 S8 I4 N4' +_cell_volume 1072.43671693 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cu Cu0 1 0.76941618 0.98938387 0.49450574 1 0 0.229127 0 2.301895 0 0 0.171119 0 2.77729 0 0 0.17883 0 2.727192 0 0 0.230748 0.167775 0 2.809772 0 +Cu Cu1 1 0.26942155 0.01061394 0.00549656 1 0 0.229128 0 2.301938 0 0 0.171132 0 2.77732 0 0 0.178847 0 2.727229 0 0 0.230735 0.167788 0 2.809805 0 +Cu Cu2 1 0.23056682 0.01061770 0.50549328 1 0 0.2291 0 2.301933 0 0 0.171086 0 2.77734 0 0 0.178823 0 2.727242 0 0 0.230719 0.167734 0 2.80981 0 +Cu Cu3 1 0.73057420 0.98938524 0.99450555 1 0 0.229133 0 2.301936 0 0 0.171127 0 2.777328 0 0 0.178846 0 2.727235 0 0 0.230714 0.167782 0 2.809803 0 +H H4 1 0.28775972 0.23452467 0.55584796 1 0 0.271254 0 0.941439 0 0 0.248319 0 1.025298 0 0 0.257476 0 1.016943 0 0 0.276606 0.241795 0 1.031309 0 +H H5 1 0.78777755 0.76548025 0.94414678 1 0 0.271331 0 0.941391 0 0 0.248362 0 1.025256 0 0 0.257525 0 1.016911 0 0 0.276631 0.24184 0 1.031268 0 +H H6 1 0.71222510 0.76546892 0.44414555 1 0 0.271391 0 0.941311 0 0 0.248453 0 1.025149 0 0 0.257611 0 1.016807 0 0 0.276663 0.24193 0 1.031161 0 +H H7 1 0.21223824 0.23452211 0.05586125 1 0 0.271419 0 0.941433 0 0 0.248438 0 1.025306 0 0 0.257599 0 1.016969 0 0 0.276689 0.24191 0 1.031325 0 +H H8 1 0.10514712 0.13473108 0.76215992 1 0 0.135764 0 0.933109 0 0 0.155879 0 0.990567 0 0 0.157462 0 0.990641 0 0 0.09227 0.154697 0 0.990576 0 +H H9 1 0.60512836 0.86529260 0.73783220 1 0 0.135733 0 0.932982 0 0 0.155835 0 0.990479 0 0 0.157421 0 0.990547 0 0 0.09225 0.154655 0 0.990489 0 +H H10 1 0.89483042 0.86526650 0.23783763 1 0 0.13581 0 0.933061 0 0 0.155887 0 0.990553 0 0 0.15747 0 0.990631 0 0 0.092287 0.154702 0 0.990562 0 +H H11 1 0.39485828 0.13471377 0.26216385 1 0 0.135789 0 0.932946 0 0 0.155861 0 0.990493 0 0 0.15745 0 0.990556 0 0 0.092243 0.154676 0 0.9905 0 +H H12 1 0.99253578 0.05362788 0.67206952 1 0 0.116464 0 1.006801 0 0 0.127546 0 1.083563 0 0 0.13019 0 1.082029 0 0 0.074778 0.125466 0 1.084809 0 +H H13 1 0.49251866 0.94639359 0.82792517 1 0 0.116403 0 1.006819 0 0 0.12749 0 1.083627 0 0 0.130149 0 1.082047 0 0 0.074724 0.125407 0 1.084877 0 +H H14 1 0.00744722 0.94636890 0.32793055 1 0 0.116445 0 1.006891 0 0 0.127573 0 1.08356 0 0 0.13021 0 1.082046 0 0 0.074779 0.125495 0 1.084803 0 +H H15 1 0.50746798 0.05361598 0.17206847 1 0 0.116414 0 1.006818 0 0 0.127513 0 1.083567 0 0 0.130149 0 1.082056 0 0 0.074748 0.125434 0 1.08481 0 +H H16 1 0.81143646 0.07384911 0.76841534 1 0 0.13049 0 0.977019 0 0 0.148551 0 1.036813 0 0 0.149452 0 1.03885 0 0 0.081722 0.147789 0 1.035534 0 +H H17 1 0.31140904 0.92616875 0.73157695 1 0 0.130377 0 0.977196 0 0 0.148485 0 1.036958 0 0 0.149383 0 1.039002 0 0 0.081714 0.147722 0 1.035677 0 +H H18 1 0.18854654 0.92614847 0.23158542 1 0 0.130499 0 0.976906 0 0 0.148546 0 1.03671 0 0 0.149449 0 1.038743 0 0 0.081706 0.147781 0 1.035431 0 +H H19 1 0.68856849 0.07383122 0.26841944 1 0 0.130386 0 0.977155 0 0 0.148508 0 1.036861 0 0 0.149408 0 1.0389 0 0 0.081731 0.147743 0 1.03558 0 +H H20 1 0.14006068 0.40008156 0.67543829 1 0 0.093824 0 0.99205 0 0 0.100201 0 1.063391 0 0 0.102609 0 1.06314 0 0 0.093045 0.098436 0 1.063701 0 +H H21 1 0.64004600 0.59993914 0.82456669 1 0 0.093912 0 0.992021 0 0 0.100277 0 1.063366 0 0 0.102688 0 1.063109 0 0 0.09309 0.098508 0 1.063677 0 +H H22 1 0.85993143 0.59992400 0.32456093 1 0 0.09383 0 0.992097 0 0 0.100199 0 1.063446 0 0 0.10261 0 1.063194 0 0 0.093045 0.098435 0 1.063751 0 +H H23 1 0.35996797 0.40006322 0.17544007 1 0 0.093863 0 0.992011 0 0 0.10016 0 1.063431 0 0 0.102571 0 1.063176 0 0 0.093045 0.098394 0 1.063733 0 +H H24 1 0.20467876 0.59615600 0.69590895 1 0 0.079319 0 0.984184 0 0 0.082826 0 1.05754 0 0 0.085467 0 1.05724 0 0 0.089384 0.080931 0 1.05782 0 +H H25 1 0.70465307 0.40385875 0.80409928 1 0 0.079454 0 0.984256 0 0 0.082891 0 1.057667 0 0 0.085521 0 1.057405 0 0 0.089391 0.080998 0 1.057951 0 +H H26 1 0.79532792 0.40384478 0.30409196 1 0 0.079325 0 0.984163 0 0 0.082849 0 1.057514 0 0 0.085487 0 1.057222 0 0 0.08938 0.080952 0 1.057794 0 +H H27 1 0.29536818 0.59614442 0.19590302 1 0 0.07941 0 0.984225 0 0 0.082866 0 1.057634 0 0 0.085497 0 1.057369 0 0 0.089363 0.080974 0 1.05791 0 +H H28 1 0.57951270 0.67892739 0.63799492 1 0 0.084272 0 0.96454 0 0 0.091821 0 1.032916 0 0 0.09503 0 1.031117 0 0 0.087522 0.089417 0 1.034382 0 +H H29 1 0.07947454 0.32108253 0.86201242 1 0 0.084285 0 0.964551 0 0 0.09179 0 1.032961 0 0 0.094994 0 1.031165 0 0 0.087487 0.089383 0 1.034436 0 +H H30 1 0.42049762 0.32106780 0.36200060 1 0 0.084229 0 0.964522 0 0 0.091746 0 1.032932 0 0 0.094941 0 1.031148 0 0 0.087477 0.089341 0 1.034395 0 +H H31 1 0.92054489 0.67891904 0.13799045 1 0 0.084335 0 0.964363 0 0 0.091858 0 1.032768 0 0 0.095056 0 1.030978 0 0 0.087464 0.089449 0 1.03424 0 +H H32 1 0.88606367 0.56513437 0.55991669 1 0 0.085598 0 0.961027 0 0 0.096278 0 1.023322 0 0 0.098694 0 1.022976 0 0 0.094027 0.09455 0 1.023619 0 +H H33 1 0.38605816 0.43487120 0.94008949 1 0 0.085575 0 0.961009 0 0 0.09625 0 1.023316 0 0 0.098673 0 1.022952 0 0 0.094035 0.094525 0 1.023612 0 +H H34 1 0.11393208 0.43486161 0.44008206 1 0 0.085613 0 0.961021 0 0 0.096299 0 1.02331 0 0 0.098712 0 1.02297 0 0 0.094021 0.09457 0 1.023611 0 +H H35 1 0.61396674 0.56512718 0.05991002 1 0 0.085546 0 0.960969 0 0 0.096224 0 1.023251 0 0 0.098651 0 1.022885 0 0 0.094097 0.094473 0 1.023615 0 +H H36 1 0.81451648 0.36830030 0.53584558 1 0 0.094029 0 0.984773 0 0 0.097986 0 1.060413 0 0 0.101264 0 1.058624 0 0 0.088633 0.095575 0 1.061813 0 +H H37 1 0.31454220 0.63171359 0.96415038 1 0 0.094116 0 0.984918 0 0 0.098026 0 1.060636 0 0 0.101297 0 1.058854 0 0 0.088653 0.095607 0 1.062041 0 +H H38 1 0.18547017 0.63169728 0.46415005 1 0 0.094079 0 0.984725 0 0 0.098016 0 1.060405 0 0 0.101294 0 1.058613 0 0 0.088638 0.095587 0 1.06182 0 +H H39 1 0.68548816 0.36828718 0.03585117 1 0 0.094132 0 0.984763 0 0 0.098029 0 1.060513 0 0 0.101299 0 1.05873 0 0 0.088641 0.095605 0 1.061918 0 +C C40 1 0.57363535 0.18545830 0.62491080 1 0 0.228269 0 3.762 0 0 0.206636 0 4.064403 0 0 0.231062 0 4.072037 0 0 0.131583 0.190338 0 4.058625 0 +C C41 1 0.07364505 0.81455239 0.87508117 1 0 0.228629 0 3.761815 0 0 0.206995 0 4.064162 0 0 0.231433 0 4.071785 0 0 0.131749 0.190695 0 4.058387 0 +C C42 1 0.42634036 0.81453928 0.37508483 1 0 0.228404 0 3.761606 0 0 0.206797 0 4.063956 0 0 0.231228 0 4.07158 0 0 0.131639 0.190504 0 4.058169 0 +C C43 1 0.92636527 0.18545158 0.12492438 1 0 0.228623 0 3.761591 0 0 0.206957 0 4.063992 0 0 0.231393 0 4.071613 0 0 0.131717 0.190658 0 4.05821 0 +C C44 1 0.94175419 0.10975982 0.72561424 1 0 -0.332375 0 3.653082 0 0 -0.398908 0 3.893211 0 0 -0.401711 0 3.901942 0 0 -0.24082 -0.396724 0 3.887458 0 +C C45 1 0.44174018 0.89026610 0.77437976 1 0 -0.332161 0 3.653077 0 0 -0.398717 0 3.893041 0 0 -0.401519 0 3.901786 0 0 -0.240749 -0.396531 0 3.887289 0 +C C46 1 0.05822152 0.89024175 0.27438670 1 0 -0.332481 0 3.653027 0 0 -0.399033 0 3.893256 0 0 -0.40184 0 3.90198 0 0 -0.240852 -0.396846 0 3.887499 0 +C C47 1 0.55825010 0.10973947 0.22561753 1 0 -0.332259 0 3.65304 0 0 -0.398775 0 3.893058 0 0 -0.401583 0 3.901785 0 0 -0.240805 -0.396587 0 3.8873 0 +C C48 1 0.47558255 0.37337887 0.60532074 1 0 0.204184 0 3.783475 0 0 0.207346 0 4.020221 0 0 0.210986 0 4.043256 0 0 0.079137 0.204832 0 4.004686 0 +C C49 1 0.97560457 0.62663450 0.89467732 1 0 0.204408 0 3.783853 0 0 0.207377 0 4.020775 0 0 0.210997 0 4.043848 0 0 0.079052 0.204882 0 4.005203 0 +C C50 1 0.52440045 0.62661711 0.39467801 1 0 0.204333 0 3.783272 0 0 0.207451 0 4.020051 0 0 0.211096 0 4.04308 0 0 0.079157 0.204935 0 4.004515 0 +C C51 1 0.02441486 0.37336468 0.10532351 1 0 0.204359 0 3.783626 0 0 0.207517 0 4.020292 0 0 0.211138 0 4.043362 0 0 0.079042 0.205026 0 4.004723 0 +C C52 1 0.30234263 0.43675112 0.64983360 1 0 -0.141986 0 3.717658 0 0 -0.159411 0 3.957336 0 0 -0.162445 0 3.978438 0 0 -0.092424 -0.157261 0 3.943045 0 +C C53 1 0.80234607 0.56326668 0.85017337 1 0 -0.142138 0 3.717916 0 0 -0.159503 0 3.957667 0 0 -0.162528 0 3.978779 0 0 -0.092462 -0.157357 0 3.943363 0 +C C54 1 0.69765676 0.56324646 0.35016523 1 0 -0.141944 0 3.717383 0 0 -0.159348 0 3.957086 0 0 -0.162383 0 3.978184 0 0 -0.092354 -0.157199 0 3.942794 0 +C C55 1 0.19766790 0.43674128 0.14983172 1 0 -0.142226 0 3.717958 0 0 -0.15959 0 3.957673 0 0 -0.162617 0 3.978789 0 0 -0.092525 -0.157447 0 3.943365 0 +C C56 1 0.33994976 0.54669063 0.66139560 1 0 -0.059916 0 3.779742 0 0 -0.069211 0 4.024471 0 0 -0.07156 0 4.046338 0 0 -0.093892 -0.067601 0 4.009668 0 +C C57 1 0.83990716 0.45332262 0.83861264 1 0 -0.059974 0 3.779407 0 0 -0.069191 0 4.024044 0 0 -0.071551 0 4.045907 0 0 -0.093817 -0.067582 0 4.00924 0 +C C58 1 0.66005692 0.45330615 0.33860512 1 0 -0.059924 0 3.77955 0 0 -0.06924 0 4.024301 0 0 -0.071588 0 4.046161 0 0 -0.093849 -0.067629 0 4.009496 0 +C C59 1 0.16011409 0.54668055 0.16139031 1 0 -0.059831 0 3.779444 0 0 -0.069053 0 4.024067 0 0 -0.071416 0 4.045932 0 0 -0.093682 -0.067439 0 4.009251 0 +C C60 1 0.55047806 0.59282957 0.62969869 1 0 -0.071178 0 3.759888 0 0 -0.08708 0 4.008717 0 0 -0.088581 0 4.029162 0 0 -0.094109 -0.086024 0 3.994954 0 +C C61 1 0.05045040 0.40717855 0.87031098 1 0 -0.071248 0 3.759957 0 0 -0.087083 0 4.008729 0 0 -0.088576 0 4.029171 0 0 -0.094135 -0.086028 0 3.994973 0 +C C62 1 0.44951951 0.40716880 0.37030403 1 0 -0.07109 0 3.759907 0 0 -0.086958 0 4.008736 0 0 -0.088445 0 4.029185 0 0 -0.094091 -0.0859 0 3.994967 0 +C C63 1 0.94957814 0.59281823 0.12968974 1 0 -0.071338 0 3.75953 0 0 -0.087232 0 4.008388 0 0 -0.088722 0 4.028833 0 0 -0.094213 -0.08617 0 3.994624 0 +C C64 1 0.72282178 0.52892753 0.58532188 1 0 -0.050091 0 3.758695 0 0 -0.0594 0 4.000748 0 0 -0.061679 0 4.023453 0 0 -0.090233 -0.057826 0 3.985337 0 +C C65 1 0.22281091 0.47107695 0.91467699 1 0 -0.05 0 3.758995 0 0 -0.059306 0 4.000997 0 0 -0.061578 0 4.023693 0 0 -0.090247 -0.057728 0 3.985564 0 +C C66 1 0.27717214 0.47106605 0.41467484 1 0 -0.050104 0 3.758753 0 0 -0.059417 0 4.000776 0 0 -0.061698 0 4.023477 0 0 -0.090186 -0.057841 0 3.985359 0 +C C67 1 0.77721399 0.52891903 0.08532113 1 0 -0.049955 0 3.758979 0 0 -0.059253 0 4.001005 0 0 -0.061521 0 4.023692 0 0 -0.090258 -0.057684 0 3.985562 0 +C C68 1 0.68552064 0.41920317 0.57230091 1 0 -0.149158 0 3.747975 0 0 -0.166184 0 3.991004 0 0 -0.169692 0 4.012599 0 0 -0.093164 -0.163716 0 3.976458 0 +C C69 1 0.18553035 0.58080666 0.92769609 1 0 -0.149483 0 3.748323 0 0 -0.166424 0 3.991371 0 0 -0.169921 0 4.012976 0 0 -0.093249 -0.163952 0 3.976816 0 +C C70 1 0.31447147 0.58079760 0.42769487 1 0 -0.149233 0 3.747851 0 0 -0.166227 0 3.990875 0 0 -0.169733 0 4.012466 0 0 -0.093208 -0.163745 0 3.976339 0 +C C71 1 0.81449272 0.41919571 0.07230425 1 0 -0.149388 0 3.748285 0 0 -0.166369 0 3.991229 0 0 -0.169865 0 4.012831 0 0 -0.093173 -0.16389 0 3.976686 0 +S S72 1 0.51165049 0.05302110 0.60857951 1 0 -0.279766 0 2.716592 0 0 -0.250888 0 3.164178 0 0 -0.260937 0 3.140749 0 0 -0.197212 -0.245043 0 3.179815 0 +S S73 1 0.01164342 0.94699156 0.89141606 1 0 -0.279943 0 2.716529 0 0 -0.251094 0 3.164163 0 0 -0.261147 0 3.140727 0 0 -0.197308 -0.245252 0 3.179809 0 +S S74 1 0.48833433 0.94697488 0.39141796 1 0 -0.279718 0 2.716444 0 0 -0.250879 0 3.16407 0 0 -0.260923 0 3.140632 0 0 -0.197189 -0.245034 0 3.179694 0 +S S75 1 0.98835780 0.05301240 0.10858628 1 0 -0.27997 0 2.716395 0 0 -0.2511 0 3.164003 0 0 -0.261143 0 3.140563 0 0 -0.197312 -0.24526 0 3.179648 0 +S S76 1 0.82016414 0.23043543 0.68685401 1 0 0.079199 0 2.551059 0 0 0.092704 0 2.90816 0 0 0.089495 0 2.90775 0 0 0.056064 0.094458 0 2.908547 0 +S S77 1 0.32016603 0.76958249 0.81313768 1 0 0.079147 0 2.550934 0 0 0.092642 0 2.908056 0 0 0.089429 0 2.907637 0 0 0.056048 0.09439 0 2.908445 0 +S S78 1 0.17981157 0.76956215 0.31314482 1 0 0.079235 0 2.551013 0 0 0.092757 0 2.908085 0 0 0.089552 0 2.907667 0 0 0.056067 0.094506 0 2.908462 0 +S S79 1 0.67984429 0.23042228 0.18686406 1 0 0.079097 0 2.550887 0 0 0.092609 0 2.907995 0 0 0.089402 0 2.907571 0 0 0.056038 0.094359 0 2.908377 0 +I I80 1 0.98505880 0.16264348 0.43453965 1 0 -0.391703 0 1.394394 0 0 -0.339424 0 1.768939 0 0 -0.357536 0 1.739667 0 0 -0.186809 -0.326511 0 1.788272 0 +I I81 1 0.48506315 0.83735577 0.06545745 1 0 -0.391758 0 1.394422 0 0 -0.339422 0 1.768916 0 0 -0.35753 0 1.739644 0 0 -0.186814 -0.326505 0 1.788256 0 +I I82 1 0.01493513 0.83735569 0.56545926 1 0 -0.391734 0 1.394293 0 0 -0.339447 0 1.768844 0 0 -0.357557 0 1.739571 0 0 -0.186816 -0.326533 0 1.788179 0 +I I83 1 0.51493625 0.16264580 0.93454862 1 0 -0.391761 0 1.394358 0 0 -0.339438 0 1.768911 0 0 -0.35755 0 1.73964 0 0 -0.186816 -0.326523 0 1.78825 0 +N N84 1 0.43463835 0.26093720 0.59249744 1 0 -0.355603 0 3.434243 0 0 -0.29668 0 3.662716 0 0 -0.313851 0 3.672275 0 0 -0.386819 -0.285318 0 3.656393 0 +N N85 1 0.93465190 0.73907589 0.90749847 1 0 -0.355795 0 3.434127 0 0 -0.296803 0 3.662738 0 0 -0.314 0 3.672331 0 0 -0.386753 -0.285444 0 3.656406 0 +N N86 1 0.56534465 0.73905718 0.40749803 1 0 -0.356053 0 3.434093 0 0 -0.297145 0 3.662686 0 0 -0.314336 0 3.672252 0 0 -0.387048 -0.285784 0 3.656365 0 +N N87 1 0.06537300 0.26092328 0.09250749 1 0 -0.355804 0 3.434122 0 0 -0.296855 0 3.66267 0 0 -0.314051 0 3.67226 0 0 -0.386797 -0.285499 0 3.656344 0 diff --git a/qmof_database/relaxed_structures/qmof-85d5909.cif b/qmof_database/relaxed_structures/qmof-85d5909.cif new file mode 100644 index 0000000000000000000000000000000000000000..749bf64730d8e409d8ae86fa6d124adf2c3ec86e --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-85d5909.cif @@ -0,0 +1,137 @@ +# generated using pymatgen +data_CdH16C22(NO2)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.36723492 +_cell_length_b 10.21016194 +_cell_length_c 12.96765849 +_cell_angle_alpha 85.03780046 +_cell_angle_beta 77.44643723 +_cell_angle_gamma 73.99102979 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH16C22(NO2)2 +_chemical_formula_sum 'Cd2 H32 C44 N4 O8' +_cell_volume 914.82522485 +_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 0.25023561 0.95567472 0.51538635 1 0 1.16093 0 1.697613 0 0 0.967874 0 2.149729 0 0 1.025108 0 2.0973 0 0 0.785511 0.926653 0 2.185825 0 +Cd Cd1 1 0.74976420 0.04432817 0.48461148 1 0 1.160926 0 1.697638 0 0 0.967865 0 2.149758 0 0 1.0251 0 2.09733 0 0 0.785488 0.926645 0 2.185851 0 +H H2 1 0.44514969 0.92444407 0.27677395 1 0 0.066356 0 0.982337 0 0 0.074611 0 1.049942 0 0 0.075254 0 1.050516 0 0 0.108377 0.074359 0 1.049247 0 +H H3 1 0.55484913 0.07555777 0.72322715 1 0 0.066368 0 0.982365 0 0 0.074604 0 1.049991 0 0 0.075248 0 1.050563 0 0 0.108385 0.074353 0 1.049294 0 +H H4 1 0.61600307 0.75106275 0.14294968 1 0 0.092433 0 0.987059 0 0 0.105359 0 1.048052 0 0 0.107476 0 1.048197 0 0 0.101576 0.10381 0 1.048087 0 +H H5 1 0.38399372 0.24893705 0.85705103 1 0 0.092407 0 0.987039 0 0 0.105349 0 1.048016 0 0 0.107464 0 1.048166 0 0 0.101568 0.103801 0 1.04805 0 +H H6 1 0.46930346 0.44554260 0.37312077 1 0 0.115127 0 0.948142 0 0 0.126622 0 1.003985 0 0 0.129421 0 1.003987 0 0 0.110648 0.12472 0 1.004081 0 +H H7 1 0.53068559 0.55445928 0.62687770 1 0 0.115153 0 0.948134 0 0 0.126689 0 1.003939 0 0 0.12949 0 1.003939 0 0 0.110661 0.124785 0 1.004034 0 +H H8 1 0.29870520 0.63473370 0.49914319 1 0 0.091989 0 0.968786 0 0 0.097319 0 1.036965 0 0 0.100769 0 1.03331 0 0 0.116096 0.094761 0 1.039532 0 +H H9 1 0.70128425 0.36526715 0.50085606 1 0 0.091979 0 0.968761 0 0 0.09729 0 1.036949 0 0 0.100745 0 1.033288 0 0 0.11608 0.094735 0 1.039515 0 +H H10 1 0.66282030 0.36962636 0.20305048 1 0 0.103997 0 0.987064 0 0 0.110861 0 1.056025 0 0 0.114237 0 1.054463 0 0 0.099904 0.108561 0 1.05676 0 +H H11 1 0.33717573 0.63037549 0.79694943 1 0 0.103992 0 0.987086 0 0 0.110866 0 1.056031 0 0 0.114242 0 1.054471 0 0 0.099903 0.108566 0 1.056762 0 +H H12 1 0.69340227 0.59916605 0.03253951 1 0 0.074959 0 0.986511 0 0 0.08893 0 1.047157 0 0 0.090513 0 1.047561 0 0 0.096219 0.087728 0 1.047002 0 +H H13 1 0.30660466 0.40083272 0.96746154 1 0 0.074952 0 0.986528 0 0 0.088915 0 1.047188 0 0 0.090497 0 1.047591 0 0 0.096214 0.087712 0 1.047035 0 +H H14 1 0.81586745 0.28460464 0.02054244 1 0 0.072307 0 0.966027 0 0 0.088254 0 1.025094 0 0 0.089715 0 1.024748 0 0 0.097787 0.087237 0 1.025303 0 +H H15 1 0.18413353 0.71539516 0.97945852 1 0 0.07225 0 0.966082 0 0 0.088185 0 1.025153 0 0 0.089647 0 1.024805 0 0 0.097787 0.087169 0 1.025362 0 +H H16 1 0.84351289 0.52147630 0.85795037 1 0 0.099512 0 0.948196 0 0 0.111941 0 1.007596 0 0 0.11387 0 1.008491 0 0 0.104141 0.11072 0 1.006785 0 +H H17 1 0.15649543 0.47852245 0.14205127 1 0 0.099502 0 0.948186 0 0 0.111936 0 1.007581 0 0 0.113853 0 1.008504 0 0 0.104145 0.110714 0 1.00677 0 +H H18 1 0.01564188 0.46169640 0.68089173 1 0 0.125878 0 0.968646 0 0 0.132517 0 1.032396 0 0 0.137052 0 1.029692 0 0 0.106774 0.129095 0 1.034581 0 +H H19 1 0.98436201 0.53829931 0.31910912 1 0 0.125869 0 0.968631 0 0 0.132499 0 1.032395 0 0 0.137039 0 1.029685 0 0 0.106765 0.129078 0 1.03458 0 +H H20 1 0.17251751 0.28567981 0.54475719 1 0 0.08977 0 0.935856 0 0 0.099314 0 0.99522 0 0 0.101569 0 0.993275 0 0 0.118484 0.097557 0 0.996716 0 +H H21 1 0.82747842 0.71431489 0.45524472 1 0 0.089753 0 0.935898 0 0 0.099292 0 0.995269 0 0 0.101564 0 0.993305 0 0 0.118497 0.097533 0 0.996765 0 +H H22 1 0.07003569 0.97457154 0.75569701 1 0 0.069189 0 0.999658 0 0 0.076458 0 1.070246 0 0 0.077891 0 1.069232 0 0 0.108001 0.075559 0 1.070674 0 +H H23 1 0.92996927 0.02542512 0.24430981 1 0 0.069169 0 0.999654 0 0 0.076446 0 1.070215 0 0 0.077868 0 1.069232 0 0 0.108008 0.075549 0 1.070645 0 +H H24 1 0.90882168 0.13334627 0.90155592 1 0 0.092417 0 0.961074 0 0 0.107243 0 1.016336 0 0 0.109744 0 1.016098 0 0 0.100483 0.105434 0 1.016628 0 +H H25 1 0.09118389 0.86665245 0.09844916 1 0 0.092469 0 0.961002 0 0 0.107262 0 1.016299 0 0 0.109743 0 1.016082 0 0 0.100471 0.105453 0 1.016591 0 +H H26 1 0.02907007 0.77876151 0.82385230 1 0 0.098446 0 0.964222 0 0 0.107665 0 1.02966 0 0 0.11122 0 1.027285 0 0 0.102618 0.105057 0 1.031534 0 +H H27 1 0.97093745 0.22123935 0.17614391 1 0 0.098454 0 0.964286 0 0 0.107677 0 1.029719 0 0 0.111233 0 1.027341 0 0 0.10263 0.105071 0 1.031593 0 +H H28 1 0.81776448 0.82329820 0.00225269 1 0 0.078871 0 0.970045 0 0 0.088727 0 1.036019 0 0 0.091606 0 1.034613 0 0 0.095499 0.086669 0 1.037062 0 +H H29 1 0.18224231 0.17669345 0.99774650 1 0 0.078897 0 0.970007 0 0 0.088718 0 1.036013 0 0 0.091596 0 1.034608 0 0 0.095519 0.086659 0 1.037059 0 +H H30 1 0.46006557 0.86774183 0.02261417 1 0 0.08495 0 0.967565 0 0 0.095938 0 1.028876 0 0 0.098814 0 1.028044 0 0 0.096695 0.09388 0 1.029615 0 +H H31 1 0.53994084 0.13225085 0.97738424 1 0 0.084909 0 0.967535 0 0 0.096014 0 1.028717 0 0 0.098892 0 1.027882 0 0 0.096725 0.093951 0 1.029455 0 +H H32 1 0.32199012 0.86565316 0.86373384 1 0 0.084601 0 0.967953 0 0 0.093482 0 1.03482 0 0 0.096913 0 1.032272 0 0 0.097744 0.091072 0 1.036507 0 +H H33 1 0.67801300 0.13434461 0.13626543 1 0 0.084593 0 0.967937 0 0 0.093464 0 1.034819 0 0 0.096896 0 1.032268 0 0 0.097749 0.091055 0 1.036505 0 +C C34 1 0.45333349 0.81716435 0.29512215 1 0 0.126456 0 3.7455 0 0 0.095281 0 3.998226 0 0 0.102936 0 4.018678 0 0 0.035533 0.090149 0 3.983993 0 +C C35 1 0.54666369 0.18283442 0.70487934 1 0 0.12647 0 3.745653 0 0 0.095306 0 3.99838 0 0 0.10296 0 4.018835 0 0 0.035533 0.090175 0 3.984149 0 +C C36 1 0.54668586 0.71957841 0.22021117 1 0 -0.173246 0 3.723414 0 0 -0.188686 0 3.965758 0 0 -0.197675 0 3.988468 0 0 -0.087876 -0.18282 0 3.950499 0 +C C37 1 0.45330852 0.28042039 0.77978836 1 0 -0.17321 0 3.723483 0 0 -0.188665 0 3.965823 0 0 -0.197654 0 3.988534 0 0 -0.087899 -0.182799 0 3.950566 0 +C C38 1 0.55540547 0.58127896 0.24534860 1 0 0.148334 0 3.794501 0 0 0.162521 0 4.024279 0 0 0.169616 0 4.045796 0 0 0.010572 0.157995 0 4.009471 0 +C C39 1 0.44458753 0.41871984 0.75465188 1 0 0.148293 0 3.794399 0 0 0.162482 0 4.024182 0 0 0.169579 0 4.045697 0 0 0.010569 0.157955 0 4.009376 0 +C C40 1 0.46672037 0.55076604 0.34879364 1 0 -0.152199 0 3.655316 0 0 -0.166079 0 3.894782 0 0 -0.17496 0 3.915755 0 0 -0.075939 -0.160522 0 3.880691 0 +C C41 1 0.53326768 0.44923482 0.65120578 1 0 -0.152216 0 3.655161 0 0 -0.166138 0 3.894614 0 0 -0.175023 0 3.915588 0 0 -0.075926 -0.160578 0 3.880522 0 +C C42 1 0.37518478 0.65464210 0.41982710 1 0 0.133203 0 3.694324 0 0 0.100564 0 3.948407 0 0 0.109052 0 3.965586 0 0 0.047097 0.095066 0 3.936723 0 +C C43 1 0.62480606 0.34535875 0.58017198 1 0 0.133207 0 3.694228 0 0 0.100572 0 3.94832 0 0 0.109062 0 3.965498 0 0 0.047058 0.095074 0 3.936641 0 +C C44 1 0.64843888 0.47352629 0.17021910 1 0 -0.118019 0 3.678915 0 0 -0.137461 0 3.926867 0 0 -0.143516 0 3.948714 0 0 -0.083918 -0.133252 0 3.911589 0 +C C45 1 0.35155791 0.52647351 0.82978161 1 0 -0.118009 0 3.678847 0 0 -0.137457 0 3.926792 0 0 -0.143515 0 3.948641 0 0 -0.083871 -0.133247 0 3.911511 0 +C C46 1 0.71146931 0.49521306 0.06522254 1 0 -0.048855 0 3.787144 0 0 -0.062778 0 4.034711 0 0 -0.064057 0 4.059176 0 0 -0.084312 -0.061768 0 4.018009 0 +C C47 1 0.28853270 0.50478773 0.93477977 1 0 -0.048898 0 3.787238 0 0 -0.062818 0 4.034797 0 0 -0.064096 0 4.059262 0 0 -0.084381 -0.061808 0 4.018094 0 +C C48 1 0.79919216 0.38966487 0.99029470 1 0 -0.053537 0 3.783935 0 0 -0.068499 0 4.033645 0 0 -0.070231 0 4.057147 0 0 -0.085051 -0.067243 0 4.017626 0 +C C49 1 0.20081022 0.61033491 0.00970763 1 0 -0.053425 0 3.784139 0 0 -0.068374 0 4.033835 0 0 -0.070103 0 4.057333 0 0 -0.084991 -0.067119 0 4.017813 0 +C C50 1 0.86026243 0.41530463 0.88563839 1 0 -0.111975 0 3.694166 0 0 -0.129366 0 3.940133 0 0 -0.133427 0 3.961986 0 0 -0.081631 -0.126636 0 3.925129 0 +C C51 1 0.13974133 0.58469515 0.11436299 1 0 -0.11194 0 3.694235 0 0 -0.129334 0 3.940198 0 0 -0.133396 0 3.962047 0 0 -0.08161 -0.126604 0 3.925195 0 +C C52 1 0.95019117 0.31370384 0.80528420 1 0 0.134502 0 3.816097 0 0 0.147591 0 4.048779 0 0 0.153836 0 4.070947 0 0 0.004351 0.143663 0 4.033451 0 +C C53 1 0.04981715 0.68629491 0.19471744 1 0 0.134642 0 3.81598 0 0 0.147727 0 4.048668 0 0 0.153975 0 4.070827 0 0 0.004376 0.143798 0 4.033337 0 +C C54 1 0.02538449 0.35426080 0.70180933 1 0 -0.159594 0 3.653137 0 0 -0.174002 0 3.896157 0 0 -0.182601 0 3.915575 0 0 -0.079308 -0.168287 0 3.883045 0 +C C55 1 0.97461726 0.64573695 0.29819243 1 0 -0.159698 0 3.653039 0 0 -0.174106 0 3.89608 0 0 -0.182704 0 3.915495 0 0 -0.079324 -0.168391 0 3.882962 0 +C C56 1 0.11379043 0.25666255 0.62523803 1 0 0.149131 0 3.682849 0 0 0.115184 0 3.939088 0 0 0.124515 0 3.955659 0 0 0.050019 0.109147 0 3.927686 0 +C C57 1 0.88621208 0.74333315 0.37476453 1 0 0.149272 0 3.682931 0 0 0.115339 0 3.939166 0 0 0.124654 0 3.955732 0 0 0.050068 0.109304 0 3.92776 0 +C C58 1 0.05681488 0.08312421 0.74357296 1 0 0.11844 0 3.75885 0 0 0.086383 0 4.01044 0 0 0.093152 0 4.032075 0 0 0.031608 0.081876 0 3.995625 0 +C C59 1 0.94318905 0.91687147 0.25643174 1 0 0.118432 0 3.758959 0 0 0.086399 0 4.010527 0 0 0.093167 0 4.032142 0 0 0.031611 0.081887 0 3.995719 0 +C C60 1 0.96768587 0.17314389 0.82457357 1 0 -0.188815 0 3.741184 0 0 -0.202685 0 3.985224 0 0 -0.21197 0 4.00831 0 0 -0.095264 -0.196525 0 3.969656 0 +C C61 1 0.03231971 0.82685483 0.17543151 1 0 -0.188931 0 3.741297 0 0 -0.202787 0 3.985347 0 0 -0.21205 0 4.008431 0 0 -0.095264 -0.196626 0 3.96978 0 +C C62 1 0.59415273 0.82863404 0.75528030 1 0 -0.086987 0 3.736964 0 0 -0.070034 0 3.968655 0 0 -0.076176 0 3.988053 0 0 -0.019347 -0.066095 0 3.955315 0 +C C63 1 0.40584710 0.17136882 0.24471984 1 0 -0.087127 0 3.737095 0 0 -0.07023 0 3.968816 0 0 -0.076372 0 3.98821 0 0 -0.019387 -0.066293 0 3.955483 0 +C C64 1 0.79459299 0.80661224 0.74333468 1 0 -0.037009 0 3.679883 0 0 -0.025213 0 3.915582 0 0 -0.025933 0 3.931936 0 0 -0.002664 -0.025322 0 3.905145 0 +C C65 1 0.20540594 0.19339675 0.25666442 1 0 -0.037074 0 3.67984 0 0 -0.025119 0 3.91554 0 0 -0.025826 0 3.931876 0 0 -0.002625 -0.025211 0 3.905073 0 +C C66 1 0.87287043 0.80125104 0.83364870 1 0 -0.098823 0 3.735575 0 0 -0.118964 0 3.985606 0 0 -0.121254 0 4.003925 0 0 -0.090009 -0.117259 0 3.973168 0 +C C67 1 0.12713419 0.19875387 0.16634994 1 0 -0.098863 0 3.735653 0 0 -0.11903 0 3.985637 0 0 -0.121313 0 4.003945 0 0 -0.090041 -0.117327 0 3.973206 0 +C C68 1 0.75425159 0.82456256 0.93342276 1 0 -0.069129 0 3.791446 0 0 -0.084126 0 4.045501 0 0 -0.083307 0 4.062922 0 0 -0.094943 -0.084832 0 4.033809 0 +C C69 1 0.24575052 0.17543419 0.06657670 1 0 -0.069138 0 3.79124 0 0 -0.08411 0 4.045328 0 0 -0.083288 0 4.062745 0 0 -0.094987 -0.08482 0 4.033638 0 +C C70 1 0.55456102 0.84856850 0.94517250 1 0 -0.093724 0 3.811428 0 0 -0.108046 0 4.065305 0 0 -0.109937 0 4.084366 0 0 -0.102939 -0.106829 0 4.052586 0 +C C71 1 0.44544285 0.15142724 0.05482603 1 0 -0.093722 0 3.811183 0 0 -0.108139 0 4.065039 0 0 -0.110031 0 4.084098 0 0 -0.102945 -0.106914 0 4.052316 0 +C C72 1 0.47695622 0.84783211 0.85674471 1 0 -0.074764 0 3.761513 0 0 -0.097458 0 4.012113 0 0 -0.097068 0 4.031126 0 0 -0.088474 -0.09753 0 3.99886 0 +C C73 1 0.52304651 0.15216668 0.14325455 1 0 -0.07464 0 3.761327 0 0 -0.097317 0 4.011969 0 0 -0.096927 0 4.030981 0 0 -0.08844 -0.097391 0 3.998716 0 +C C74 1 0.93397388 0.78641775 0.63791476 1 0 0.684412 0 3.898468 0 0 0.627793 0 4.207692 0 0 0.66229 0 4.197437 0 0 0.21135 0.60417 0 4.213966 0 +C C75 1 0.06601802 0.21359133 0.36207750 1 0 0.684735 0 3.897437 0 0 0.627751 0 4.207254 0 0 0.662238 0 4.197013 0 0 0.211304 0.604131 0 4.213527 0 +C C76 1 0.49468351 0.83999118 0.66404276 1 0 0.637291 0 3.930326 0 0 0.584983 0 4.22655 0 0 0.619688 0 4.218622 0 0 0.19857 0.561753 0 4.230657 0 +C C77 1 0.50531566 0.16000969 0.33595373 1 0 0.637319 0 3.930028 0 0 0.585017 0 4.226256 0 0 0.619722 0 4.218324 0 0 0.198583 0.561786 0 4.230368 0 +N N78 1 0.36877642 0.78637955 0.39383250 1 0 -0.338918 0 3.250562 0 0 -0.260272 0 3.523005 0 0 -0.281517 0 3.540459 0 0 -0.332403 -0.245707 0 3.510817 0 +N N79 1 0.63121758 0.21362027 0.60616701 1 0 -0.33894 0 3.250644 0 0 -0.260279 0 3.523039 0 0 -0.281524 0 3.540498 0 0 -0.33238 -0.245706 0 3.510831 0 +N N80 1 0.13059730 0.12268448 0.64511708 1 0 -0.332568 0 3.225692 0 0 -0.255735 0 3.491648 0 0 -0.276819 0 3.511059 0 0 -0.329663 -0.241127 0 3.478188 0 +N N81 1 0.86940206 0.87731222 0.35488658 1 0 -0.332666 0 3.225807 0 0 -0.255819 0 3.491715 0 0 -0.276918 0 3.511182 0 0 -0.329748 -0.241211 0 3.478255 0 +O O82 1 0.33891402 0.80484736 0.67942327 1 0 -0.623281 0 1.965024 0 0 -0.567362 0 2.203489 0 0 -0.592903 0 2.194335 0 0 -0.318352 -0.550101 0 2.209066 0 +O O83 1 0.66108757 0.19515449 0.32057594 1 0 -0.623226 0 1.964892 0 0 -0.567324 0 2.203395 0 0 -0.59286 0 2.194236 0 0 -0.31831 -0.550063 0 2.208978 0 +O O84 1 0.56399223 0.89133837 0.57524694 1 0 -0.67858 0 2.078816 0 0 -0.605941 0 2.346782 0 0 -0.636667 0 2.335021 0 0 -0.332136 -0.58404 0 2.353239 0 +O O85 1 0.43600659 0.10866348 0.42475339 1 0 -0.678608 0 2.078554 0 0 -0.605961 0 2.346511 0 0 -0.636688 0 2.334751 0 0 -0.332176 -0.584058 0 2.352969 0 +O O86 1 0.96062472 0.89804066 0.58918547 1 0 -0.716183 0 2.098512 0 0 -0.638495 0 2.381968 0 0 -0.67087 0 2.367351 0 0 -0.349869 -0.615502 0 2.391388 0 +O O87 1 0.03937446 0.10197138 0.41081342 1 0 -0.716383 0 2.098217 0 0 -0.63859 0 2.381855 0 0 -0.670955 0 2.367237 0 0 -0.349928 -0.615598 0 2.391277 0 +O O88 1 0.01737646 0.66787939 0.60954670 1 0 -0.577277 0 1.890873 0 0 -0.532215 0 2.102919 0 0 -0.555362 0 2.094506 0 0 -0.301555 -0.515304 0 2.107873 0 +O O89 1 0.98260452 0.33213281 0.39044134 1 0 -0.577322 0 1.89038 0 0 -0.532066 0 2.102541 0 0 -0.555237 0 2.09417 0 0 -0.30147 -0.515165 0 2.107507 0 diff --git a/qmof_database/relaxed_structures/qmof-8e00017.cif b/qmof_database/relaxed_structures/qmof-8e00017.cif new file mode 100644 index 0000000000000000000000000000000000000000..1ddf4fe581654e51d0793ec6c5e6c262af75a2de --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-8e00017.cif @@ -0,0 +1,127 @@ +# generated using pymatgen +data_MnH13C18S(NO2)3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.70078619 +_cell_length_b 8.79146137 +_cell_length_c 13.24344285 +_cell_angle_alpha 77.36330876 +_cell_angle_beta 78.62913788 +_cell_angle_gamma 77.81348991 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH13C18S(NO2)3 +_chemical_formula_sum 'Mn2 H26 C36 S2 N6 O12' +_cell_volume 844.38155074 +_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 0.32647327 0.21355623 0.78232674 1 0.792001 -1.300408 2.63425 -1.248 0.700473 -1.214614 3.165603 -1.168 0.726332 -1.095421 3.115722 -1.043 0.689138 0.685666 -1.29228 3.189725 -1.247 +Mn Mn1 1 0.67487636 0.78488186 0.21853298 1 0.793814 -1.305022 2.635739 -1.252 0.701957 -1.216267 3.167467 -1.169 0.728078 -1.096152 3.117323 -1.043 0.690237 0.687407 -1.293935 3.191596 -1.248 +H H2 1 0.42840766 0.14114529 0.96272221 1 0.41208 -0.000519 0.896968 -0.001 0.381639 -0.000156 0.965645 -0.001 0.39174 -1e-05 0.951435 -0.001 0.298387 0.374237 -0.000214 0.976034 -0.001 +H H3 1 0.57347950 0.85935169 0.03797230 1 0.412402 -0.00052 0.895868 -0.001 0.382276 -0.000161 0.964369 -0.001 0.39241 -2e-06 0.950135 -0.001 0.29823 0.37484 -0.000225 0.974788 -0.001 +H H4 1 0.26958716 0.03990369 0.98003670 1 0.436541 -0.000587 0.823642 -0.001 0.414177 0.000498 0.886727 0.0 0.421136 0.000791 0.88 0.0 0.316979 0.409091 0.000167 0.891688 0.0 +H H5 1 0.73308971 0.95974239 0.02054067 1 0.436685 -0.000596 0.824713 -0.001 0.414047 0.000494 0.888282 0.0 0.421066 0.000768 0.880943 0.0 0.316727 0.408899 0.000162 0.893313 0.0 +H H6 1 0.59875633 0.89553652 0.82608734 1 0.097983 -0.000221 0.933322 -0.001 0.105357 0.000405 0.995707 0.0 0.109 0.00027 0.991004 0.0 0.12505 0.102669 0.000493 0.999351 0.0 +H H7 1 0.40692357 0.10404214 0.17274818 1 0.098251 -0.0002 0.933743 -0.001 0.105807 0.000411 0.995707 0.0 0.109471 0.000271 0.990962 0.0 0.125269 0.103148 0.000502 0.999274 0.0 +H H8 1 0.84057079 0.74350884 0.71222262 1 0.085634 0.000554 0.988696 0.001 0.096488 0.000183 1.051786 0.0 0.097288 -2.3e-05 1.053353 0.0 0.097753 0.096189 0.000484 1.050371 0.0 +H H9 1 0.16596432 0.25908318 0.28510193 1 0.084899 0.000583 0.988491 0.001 0.096422 0.00021 1.05103 0.0 0.097275 -1.2e-05 1.052479 0.0 0.097585 0.096104 0.000522 1.049675 0.0 +H H10 1 0.90741530 0.85056205 0.51904168 1 0.104619 -0.000462 0.937533 -0.001 0.117074 0.000312 0.996342 0.0 0.120281 0.00014 0.993391 0.0 0.108332 0.114762 0.000413 0.998515 0.0 +H H11 1 0.09578697 0.15418226 0.47844621 1 0.103438 -0.000451 0.937679 -0.001 0.116729 0.000315 0.995459 0.0 0.119815 0.00014 0.992654 0.0 0.108434 0.114511 0.000414 0.997487 0.0 +H H12 1 0.81552637 0.06497890 0.36439036 1 0.114568 8.1e-05 0.959944 0.0 0.121628 0.000199 1.023934 0.0 0.126178 0.000176 1.021704 0.0 0.105121 0.118197 0.000189 1.025683 0.0 +H H13 1 0.18357586 0.93985838 0.63424283 1 0.114315 7.9e-05 0.961839 0.0 0.120998 0.0002 1.02637 0.0 0.125491 0.000186 1.024245 0.0 0.105173 0.117609 0.000183 1.027954 0.0 +H H14 1 0.60965984 0.30819798 0.29950563 1 0.103203 0.000364 0.937706 0.0 0.116347 0.000274 0.99365 0.0 0.119688 0.000188 0.992407 0.0 0.107272 0.113767 0.00032 0.994735 0.0 +H H15 1 0.38569688 0.69512393 0.70055497 1 0.102325 0.000346 0.938607 0.0 0.115606 0.00027 0.994503 0.0 0.118901 0.000187 0.993278 0.0 0.106833 0.113044 0.000312 0.995655 0.0 +H H16 1 0.34030625 0.52770670 0.33964344 1 0.119165 -0.000114 0.972489 -0.001 0.124348 0.000417 1.039862 0.0 0.129503 0.000261 1.035205 0.0 0.106536 0.120547 0.000612 1.043259 0.0 +H H17 1 0.65216226 0.47194923 0.66181993 1 0.118585 -0.000102 0.976788 -0.001 0.124167 0.00042 1.043381 0.0 0.129269 0.000258 1.038801 0.0 0.10657 0.120327 0.000623 1.046826 0.0 +H H18 1 0.09978307 0.63325716 0.47486036 1 0.108618 0.000444 0.964726 0.0 0.117422 8.3e-05 1.026562 0.0 0.120665 -2.3e-05 1.025561 0.0 0.10492 0.115131 0.000222 1.027153 0.0 +H H19 1 0.89047056 0.36175464 0.52757001 1 0.109239 0.000444 0.963582 0.0 0.118099 7.1e-05 1.025723 0.0 0.121288 -2.8e-05 1.024879 0.0 0.105641 0.115835 0.000211 1.026222 0.0 +H H20 1 0.08557480 0.50183100 0.66210031 1 0.070905 0.000409 0.962025 0.0 0.081669 0.000607 1.0247 0.0 0.082183 0.00028 1.023811 0.0 0.116111 0.081195 0.0009 1.025708 0.0 +H H21 1 0.90792239 0.49206397 0.33981793 1 0.07211 0.000393 0.958288 0.0 0.082725 0.000593 1.020955 0.0 0.083344 0.000276 1.019954 0.0 0.1164 0.082198 0.000886 1.021974 0.0 +H H22 1 0.22527581 0.52536842 0.85748390 1 0.094726 -0.00073 0.933159 -0.001 0.101467 0.000419 0.996426 0.0 0.105938 0.000214 0.99129 0.0 0.123109 0.097547 0.000562 1.001119 0.0 +H H23 1 0.77626207 0.47520490 0.14104191 1 0.093641 -0.00075 0.933855 -0.001 0.101432 0.000416 0.996187 0.0 0.105891 0.00022 0.99109 0.0 0.123076 0.097549 0.000554 1.000832 0.0 +H H24 1 0.93747201 0.70926342 0.90120592 1 0.122993 0.000676 0.933086 0.001 0.131961 -9e-05 0.987884 0.0 0.136728 1.5e-05 0.985792 0.0 0.113876 0.129912 -0.000146 0.987522 0.0 +H H25 1 0.06420509 0.29261509 0.09541418 1 0.125037 0.000689 0.931997 0.001 0.133974 -8.9e-05 0.986567 0.0 0.138651 2.3e-05 0.984593 0.0 0.114802 0.131981 -0.000144 0.986067 0.0 +H H26 1 0.64345193 0.61798965 0.91674089 1 0.12115 -0.000722 0.975633 -0.002 0.128855 0.000582 1.038319 0.0 0.134286 0.000193 1.032172 0.0 0.109308 0.124516 0.00089 1.04339 0.0 +H H27 1 0.35813828 0.38391970 0.08081795 1 0.121142 -0.000716 0.977941 -0.002 0.128648 0.000592 1.040942 0.0 0.134112 0.000198 1.03471 0.0 0.108638 0.124306 0.000904 1.046031 0.0 +C C28 1 0.62866005 0.93797989 0.74211704 1 0.154568 0.027104 3.623613 0.017 0.117478 0.01211 3.889099 0.006 0.131654 0.007057 3.895636 0.004 0.059145 0.107464 0.012013 3.88535 0.006 +C C29 1 0.37518120 0.06230588 0.25671281 1 0.154755 0.026771 3.620248 0.017 0.117769 0.012034 3.885733 0.006 0.132078 0.006775 3.891936 0.003 0.058679 0.107772 0.011966 3.882149 0.006 +C C30 1 0.76401635 0.85445805 0.67710332 1 -0.118038 -0.006576 3.757495 -0.007 -0.134574 0.000842 4.02099 -0.001 -0.139848 -0.001798 4.037866 -0.002 -0.089339 -0.131439 0.004289 4.00901 0.001 +C C31 1 0.24020450 0.14745426 0.32092408 1 -0.116403 -0.006232 3.755575 -0.007 -0.13374 0.00099 4.019331 -0.001 -0.13901 -0.001618 4.036023 -0.002 -0.088634 -0.130719 0.004397 4.007491 0.001 +C C32 1 0.80103772 0.91279581 0.57054003 1 -0.050554 0.033453 3.680821 0.021 -0.080274 0.018336 3.936796 0.011 -0.072903 0.010005 3.948966 0.006 -0.069208 -0.084362 0.020776 3.927903 0.012 +C C33 1 0.20141426 0.09029393 0.42753355 1 -0.051911 0.033144 3.680723 0.021 -0.08206 0.018256 3.937063 0.011 -0.074554 0.009688 3.94913 0.005 -0.070454 -0.086208 0.020808 3.928268 0.012 +C C34 1 0.69544905 0.05478844 0.52820499 1 0.034793 -0.007034 3.798308 -0.008 0.049798 -0.000827 4.032829 -0.002 0.046425 -0.001414 4.053995 -0.002 0.001676 0.052598 0.000534 4.017666 -0.002 +C C35 1 0.30477287 0.94757201 0.47076415 1 0.03431 -0.006864 3.794933 -0.008 0.050055 -0.000788 4.029294 -0.002 0.046599 -0.001323 4.050433 -0.002 0.001058 0.052864 0.00057 4.014078 -0.002 +C C36 1 0.71212629 0.12394145 0.41889985 1 -0.093276 0.004889 3.706989 0.003 -0.117509 0.002022 3.965142 0.001 -0.119576 0.002736 3.985972 0.002 -0.081702 -0.116609 0.001024 3.951183 0.0 +C C37 1 0.28641242 0.87936918 0.58023740 1 -0.092725 0.004411 3.707474 0.003 -0.116751 0.001848 3.965693 0.001 -0.118834 0.002611 3.98667 0.002 -0.081778 -0.115649 0.000911 3.951492 0.0 +C C38 1 0.59746196 0.25786736 0.38296962 1 -0.10322 -0.005001 3.742508 -0.004 -0.125293 -0.000856 3.999284 -0.001 -0.12967 -0.001448 4.022722 -0.001 -0.083368 -0.122429 -8.3e-05 3.983505 -0.001 +C C39 1 0.39899616 0.74448485 0.61693253 1 -0.102302 -0.00474 3.742876 -0.004 -0.125054 -0.000799 4.000041 -0.001 -0.129428 -0.001357 4.023528 -0.001 -0.083602 -0.122279 -3.8e-05 3.984326 0.0 +C C40 1 0.45596999 0.33364754 0.45296272 1 0.028351 -0.000347 3.817569 -0.001 0.044827 0.001105 4.047383 0.0 0.040398 0.002716 4.070868 0.002 -0.001411 0.047642 0.00128 4.033047 -0.001 +C C41 1 0.53979320 0.66660050 0.54760878 1 0.023911 -0.000556 3.820659 -0.002 0.041834 0.00108 4.049714 0.0 0.037371 0.002626 4.073191 0.002 -0.002525 0.044624 0.001275 4.035487 -0.001 +C C42 1 0.33018931 0.46894618 0.42155408 1 -0.051141 0.015468 3.649213 0.01 -0.081029 0.012325 3.905732 0.007 -0.071915 -0.000135 3.9155 0.0 -0.073011 -0.088081 0.018234 3.900448 0.011 +C C43 1 0.66343909 0.53004390 0.57975655 1 -0.049527 0.016115 3.653108 0.01 -0.079624 0.012489 3.908728 0.007 -0.070537 1e-05 3.918605 0.0 -0.073255 -0.086576 0.018307 3.903362 0.011 +C C44 1 0.19763107 0.52838613 0.49740517 1 -0.122337 0.001996 3.762134 0.0 -0.136456 0.002104 4.022804 0.0 -0.143853 0.002444 4.040083 0.001 -0.087852 -0.131185 0.00434 4.01106 0.001 +C C45 1 0.79501241 0.46816341 0.50442063 1 -0.124757 0.001741 3.766797 0.0 -0.139115 0.002073 4.02786 0.0 -0.146586 0.00236 4.045325 0.001 -0.088875 -0.133808 0.004371 4.015939 0.001 +C C46 1 0.19032009 0.45594945 0.60280683 1 0.125898 0.012603 3.678421 0.007 0.091908 0.006977 3.940806 0.003 0.104359 -0.002847 3.953633 -0.003 0.045867 0.083023 0.010961 3.931953 0.005 +C C47 1 0.80419217 0.53995465 0.39885448 1 0.12521 0.01316 3.680768 0.008 0.091645 0.007044 3.943328 0.003 0.10393 -0.00276 3.956221 -0.003 0.045928 0.082935 0.010928 3.934241 0.005 +C C48 1 0.44106936 0.26795975 0.56117454 1 0.121256 0.005659 3.746816 0.001 0.116191 0.009856 3.982142 0.004 0.124349 0.002393 3.997276 0.0 0.114021 0.109293 0.01293 3.973252 0.006 +C C49 1 0.55651292 0.73154382 0.43928534 1 0.124599 0.005989 3.744015 0.002 0.118456 0.009976 3.980949 0.004 0.126704 0.002465 3.995821 0.0 0.113709 0.111402 0.012962 3.972279 0.006 +C C50 1 0.56007580 0.13074539 0.59874599 1 0.130144 0.019116 3.743173 0.012 0.124529 0.013396 3.978346 0.007 0.13229 0.008187 3.993813 0.004 0.117094 0.118573 0.016029 3.967311 0.008 +C C51 1 0.43978090 0.86979339 0.40096735 1 0.132112 0.018966 3.741134 0.011 0.125146 0.013324 3.978679 0.007 0.132978 0.007982 3.993832 0.004 0.117934 0.119287 0.016044 3.967736 0.008 +C C52 1 0.59930000 0.33040703 0.88494303 1 0.650462 0.00439 3.886193 0.003 0.598384 0.000202 4.188947 0.0 0.630325 -0.000634 4.188308 -0.001 0.22516 0.576329 0.00013 4.188675 0.0 +C C53 1 0.40225908 0.66915608 0.11538779 1 0.651942 0.004428 3.887609 0.003 0.600557 0.000171 4.189502 0.0 0.632494 -0.000768 4.188969 -0.001 0.225693 0.578509 0.000165 4.189176 0.0 +C C54 1 0.77299495 0.39399400 0.87117603 1 -0.061713 -0.021728 3.711969 -0.021 -0.049371 -0.003358 3.958805 -0.005 -0.054646 -0.00212 3.970342 -0.002 0.001259 -0.047124 -0.002083 3.953111 -0.005 +C C55 1 0.22841591 0.60609258 0.12869970 1 -0.062789 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-0.119561 -0.002685 4.014488 -0.003 -0.080815 -0.110403 -0.002424 3.99423 -0.006 +C C61 1 0.06720986 0.40841125 0.11160385 1 -0.103757 -0.022558 3.742337 -0.021 -0.11493 -0.004003 4.006184 -0.006 -0.121023 -0.002669 4.018069 -0.003 -0.080795 -0.111828 -0.002384 3.997621 -0.006 +C C62 1 0.77068528 0.54330823 0.89296742 1 -0.048952 0.057281 3.66904 0.037 -0.086801 0.032163 3.933332 0.019 -0.072581 0.01317 3.936141 0.007 -0.080025 -0.096693 0.04434 3.932907 0.026 +C C63 1 0.23080581 0.45782885 0.10526798 1 -0.049807 0.058451 3.670088 0.037 -0.087383 0.032203 3.933867 0.019 -0.073336 0.013315 3.936838 0.007 -0.080226 -0.097293 0.044446 3.933494 0.026 +S S64 1 0.95965307 0.12140821 0.79689035 1 1.254217 -0.002105 5.637206 -0.004 1.158589 0.001499 6.157895 -0.002 1.204807 0.001837 6.142119 -0.001 0.526631 1.126782 0.000861 6.167522 -0.002 +S S65 1 0.04205878 0.87680327 0.20515095 1 1.25422 -0.001966 5.63996 -0.004 1.158228 0.001561 6.161026 -0.002 1.204492 0.00186 6.145232 -0.001 0.525137 1.126367 0.000959 6.170678 -0.002 +N N66 1 0.52947149 0.07641232 0.70492139 1 -0.270985 0.026927 3.262725 0.021 -0.221164 0.01793 3.548371 0.016 -0.236388 0.008647 3.559277 0.008 -0.332195 -0.210545 0.024486 3.53861 0.022 +N N67 1 0.47219034 0.92318024 0.29475476 1 -0.271826 0.027148 3.26229 0.021 -0.221835 0.01806 3.548391 0.016 -0.236851 0.008794 3.55881 0.008 -0.332918 -0.211435 0.024593 3.538885 0.022 +N N68 1 0.31035699 0.32821233 0.63635600 1 -0.299219 0.036491 3.298364 0.033 -0.247413 0.027065 3.591867 0.026 -0.26477 0.019797 3.602944 0.021 -0.343052 -0.235055 0.032581 3.581173 0.031 +N N69 1 0.68709200 0.66956825 0.36467208 1 -0.299552 0.036618 3.297468 0.033 -0.247276 0.026991 3.59078 0.026 -0.264603 0.019615 3.601938 0.02 -0.34258 -0.234939 0.032524 3.579979 0.031 +N N70 1 0.10095899 0.34690638 0.83937138 1 -0.287045 0.007387 3.356862 0.004 -0.238437 0.015651 3.65388 0.016 -0.248655 0.007216 3.660244 0.01 -0.351098 -0.23299 0.024919 3.648128 0.023 +N N71 1 0.90055749 0.65227636 0.16144026 1 -0.28623 0.007529 3.358248 0.004 -0.237356 0.015762 3.65543 0.016 -0.247568 0.007342 3.661864 0.01 -0.35052 -0.23202 0.025005 3.649683 0.023 +O O72 1 0.52390666 0.35097275 0.80366961 1 -0.582594 0.002123 2.008193 0.006 -0.526258 0.002771 2.259374 0.007 -0.563649 0.003617 2.258706 0.007 -0.278148 -0.497984 0.003724 2.257173 0.008 +O O73 1 0.47760189 0.64754526 0.19679444 1 -0.58409 0.002419 2.005562 0.006 -0.52857 0.003072 2.257354 0.007 -0.566144 0.00395 2.25681 0.007 -0.279223 -0.500215 0.004007 2.255083 0.008 +O O74 1 0.54555227 0.26325471 0.97652525 1 -0.589914 -5e-05 1.996598 0.0 -0.537164 -0.002092 2.214448 -0.003 -0.563948 -0.002091 2.207789 -0.003 -0.296143 -0.518299 -0.002173 2.218795 -0.003 +O O75 1 0.45628827 0.73692797 0.02401803 1 -0.591188 1.6e-05 1.993787 0.0 -0.538972 -0.002024 2.211559 -0.003 -0.565823 -0.002079 2.20495 -0.003 -0.296638 -0.520092 -0.002071 2.215901 -0.003 +O O76 1 0.15945683 0.06107055 0.78686610 1 -0.610667 0.001494 2.072143 0.007 -0.548599 -0.001772 2.339559 0.003 -0.583916 -0.001329 2.335461 0.002 -0.320778 -0.523518 -0.003012 2.340631 0.002 +O O77 1 0.84210267 0.93661716 0.21611923 1 -0.612541 0.001346 2.072421 0.007 -0.550307 -0.001997 2.339688 0.003 -0.58569 -0.001507 2.335632 0.002 -0.320963 -0.525237 -0.003318 2.340809 0.002 +O O78 1 0.86131163 0.01369501 0.87612155 1 -0.634776 0.001774 1.964474 0.001 -0.587547 0.004478 2.206638 0.004 -0.609338 0.003796 2.194264 0.003 -0.319212 -0.571668 0.00506 2.213252 0.004 +O O79 1 0.13959719 0.98509223 0.12592253 1 -0.635685 0.001772 1.961218 0.001 -0.589051 0.004557 2.203721 0.004 -0.610891 0.003934 2.191414 0.003 -0.320554 -0.57324 0.005077 2.210333 0.004 +O O80 1 0.90043517 0.16704999 0.69534818 1 -0.61444 0.001804 1.961443 0.001 -0.569466 -0.000919 2.21094 -0.001 -0.59636 -0.001413 2.206297 -0.002 -0.31386 -0.550268 -0.000466 2.21336 -0.001 +O O81 1 0.10252970 0.83068923 0.30634622 1 -0.614021 0.001817 1.961376 0.001 -0.568422 -0.000965 2.210613 -0.001 -0.595405 -0.001444 2.206071 -0.002 -0.312778 -0.549168 -0.000532 2.212923 -0.001 +O O82 1 0.37018924 0.07624040 0.92903269 1 -0.754478 0.017377 1.981881 0.019 -0.708526 0.001538 2.206882 0.005 -0.737091 -6e-05 2.184397 0.002 -0.547084 -0.687724 0.003089 2.22057 0.006 +O O83 1 0.63303829 0.92296620 0.07190511 1 -0.756024 0.017082 1.982651 0.018 -0.709554 0.001414 2.207212 0.005 -0.7384 -0.000107 2.184338 0.002 -0.547927 -0.688689 0.002894 2.220976 0.006 diff --git a/qmof_database/relaxed_structures/qmof-948ab1b.cif b/qmof_database/relaxed_structures/qmof-948ab1b.cif new file mode 100644 index 0000000000000000000000000000000000000000..ea3d3372709643010a0582de3937d2f07736d326 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-948ab1b.cif @@ -0,0 +1,192 @@ +# generated using pymatgen +data_Cu3H18C8SN2Cl3O +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.63215174 +_cell_length_b 11.32270450 +_cell_length_c 12.74920000 +_cell_angle_alpha 90.00000000 +_cell_angle_beta 90.00000000 +_cell_angle_gamma 106.88306220 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Cu3H18C8SN2Cl3O +_chemical_formula_sum 'Cu12 H72 C32 S4 N8 Cl12 O4' +_cell_volume 1468.65771825 +_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 +Cu Cu0 1 0.08124911 0.79503613 0.41432639 1 0 0.312502 0 1.985221 0 0 0.21109 0 2.46311 0 0 0.21544 0 2.416514 0 0.570277 0 0.389877 0.209746 0 2.494072 0 +Cu Cu1 1 0.41875126 0.70496433 0.91432639 1 0 0.312538 0 1.985198 0 0 0.211125 0 2.463099 0 0 0.215456 0 2.416498 0 0.570283 0 0.389874 0.209765 0 2.494051 0 +Cu Cu2 1 0.91874999 0.20496387 0.58567440 1 0 0.312492 0 1.98524 0 0 0.211053 0 2.463144 0 0 0.215427 0 2.416556 0 0.57035 0 0.389879 0.209732 0 2.494115 0 +Cu Cu3 1 0.58124973 0.29503567 0.08567204 1 0 0.312562 0 1.985177 0 0 0.211142 0 2.463084 0 0 0.215493 0 2.416482 0 0.570379 0 0.389898 0.209796 0 2.494053 0 +Cu Cu4 1 0.17677505 0.46976978 0.41937847 1 0 0.367832 0 2.041406 0 0 0.287674 0 2.518294 0 0 0.294361 0 2.466899 0 0.574045 0 0.323777 0.283534 0 2.553076 0 +Cu Cu5 1 0.32322728 0.03023160 0.91937926 1 0 0.367865 0 2.041416 0 0 0.28771 0 2.518304 0 0 0.294394 0 2.466911 0 0.574074 0 0.323806 0.283567 0 2.553091 0 +Cu Cu6 1 0.82322688 0.53023021 0.58061996 1 0 0.36786 0 2.041408 0 0 0.287705 0 2.518301 0 0 0.29439 0 2.466901 0 0.573932 0 0.323796 0.283557 0 2.553101 0 +Cu Cu7 1 0.67677276 0.96976840 0.08061996 1 0 0.367842 0 2.041445 0 0 0.28769 0 2.518333 0 0 0.294375 0 2.466934 0 0.573962 0 0.323793 0.283547 0 2.553128 0 +Cu Cu8 1 0.06633433 0.53812892 0.58245694 1 0 0.290071 0 2.108474 0 0 0.210445 0 2.589734 0 0 0.235134 0 2.51706 0 0.481115 0 0.230427 0.195259 0 2.638419 0 +Cu Cu9 1 0.43366604 0.96187154 0.08245851 1 0 0.290089 0 2.108495 0 0 0.210465 0 2.589745 0 0 0.235141 0 2.51707 0 0.481188 0 0.230431 0.195282 0 2.638428 0 +Cu Cu10 1 0.93366637 0.46187016 0.41754149 1 0 0.29012 0 2.108436 0 0 0.210497 0 2.589685 0 0 0.235148 0 2.517013 0 0.481328 0 0.230429 0.195313 0 2.63837 0 +Cu Cu11 1 0.56633335 0.03812938 0.91754149 1 0 0.290083 0 2.10851 0 0 0.21045 0 2.58977 0 0 0.235109 0 2.517093 0 0.481264 0 0.230413 0.195268 0 2.638455 0 +H H12 1 0.26502975 0.24130363 0.38153923 1 0 0.079803 0 0.931882 0 0 0.094131 0 0.996218 0 0 0.094684 0 0.996488 0 0.055028 0 0.102784 0.093454 0 0.996467 0 +H H13 1 0.23497013 0.25869591 0.88154080 1 0 0.079818 0 0.931858 0 0 0.094161 0 0.996171 0 0 0.094717 0 0.996436 0 0.055032 0 0.102777 0.093484 0 0.99642 0 +H H14 1 0.73497434 0.75869729 0.61846233 1 0 0.079768 0 0.931805 0 0 0.094111 0 0.996142 0 0 0.094662 0 0.996413 0 0.055035 0 0.102754 0.093433 0 0.996391 0 +H H15 1 0.76502615 0.74130409 0.11845920 1 0 0.079821 0 0.931792 0 0 0.094187 0 0.99609 0 0 0.094731 0 0.996365 0 0.055017 0 0.102778 0.09351 0 0.996339 0 +H H16 1 0.40278494 0.35605910 0.43251028 1 0 0.071905 0 0.920878 0 0 0.087297 0 0.982531 0 0 0.087947 0 0.982347 0 0.049526 0 0.099669 0.08673 0 0.982866 0 +H H17 1 0.09721559 0.14393951 0.93251184 1 0 0.071921 0 0.920863 0 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3.815018 0 -0.215205 0 -0.248862 -0.488371 0 3.809833 0 +C C112 1 0.38522275 0.87700894 0.33595441 1 0 -0.408994 0 3.558023 0 0 -0.47688 0 3.805457 0 0 -0.483157 0 3.808012 0 -0.242886 0 -0.242155 -0.472077 0 3.803103 0 +C C113 1 0.11477893 0.62298967 0.83595206 1 0 -0.408904 0 3.557872 0 0 -0.476793 0 3.805283 0 0 -0.483077 0 3.807845 0 -0.242915 0 -0.242125 -0.471993 0 3.802928 0 +C C114 1 0.61477701 0.12299014 0.66404872 1 0 -0.408999 0 3.557919 0 0 -0.476874 0 3.805375 0 0 -0.483154 0 3.807934 0 -0.242918 0 -0.242153 -0.472071 0 3.803023 0 +C C115 1 0.88522168 0.37701217 0.16404872 1 0 -0.409017 0 3.557853 0 0 -0.476894 0 3.805301 0 0 -0.483177 0 3.807858 0 -0.242915 0 -0.242151 -0.472093 0 3.802949 0 +S S116 1 0.28485267 0.90214025 0.44176733 1 0 0.673905 0 4.238834 0 0 0.650695 0 4.787744 0 0 0.679684 0 4.760762 0 1.16245 0 0.197408 0.629798 0 4.805726 0 +S S117 1 0.21514704 0.59786113 0.94176733 1 0 0.673918 0 4.238797 0 0 0.650705 0 4.787727 0 0 0.679705 0 4.760734 0 1.162075 0 0.19743 0.629817 0 4.805695 0 +S S118 1 0.71514614 0.09785882 0.55823267 1 0 0.673924 0 4.238751 0 0 0.650716 0 4.787653 0 0 0.679692 0 4.76069 0 1.162659 0 0.197415 0.629813 0 4.805652 0 +S S119 1 0.78485300 0.40213887 0.05823267 1 0 0.673866 0 4.238601 0 0 0.650669 0 4.787518 0 0 0.679661 0 4.760536 0 1.162083 0 0.19741 0.62977 0 4.8055 0 +N N120 1 0.30167354 0.41694963 0.31255059 1 0 -0.197206 0 3.263406 0 0 -0.10332 0 3.519807 0 0 -0.119338 0 3.535983 0 -0.984025 0 -0.364281 -0.092724 0 3.508767 0 +N N121 1 0.19832728 0.08304991 0.81255059 1 0 -0.197189 0 3.2634 0 0 -0.103341 0 3.519766 0 0 -0.119361 0 3.535944 0 -0.984091 0 -0.364279 -0.092747 0 3.508726 0 +N N122 1 0.69832744 0.58305037 0.68744862 1 0 -0.197225 0 3.263421 0 0 -0.103381 0 3.519786 0 0 -0.119404 0 3.535961 0 -0.984088 0 -0.364278 -0.092787 0 3.50875 0 +N N123 1 0.80167154 0.91694917 0.18744862 1 0 -0.197121 0 3.263365 0 0 -0.103255 0 3.51976 0 0 -0.119278 0 3.535931 0 -0.984084 0 -0.364237 -0.092663 0 3.508722 0 +N N124 1 0.45412737 0.34818901 0.18217143 1 0 -0.18788 0 3.274005 0 0 -0.088408 0 3.531545 0 0 -0.103334 0 3.54568 0 -0.949339 0 -0.368703 -0.078661 0 3.521563 0 +N N125 1 0.04587185 0.15181145 0.68217378 1 0 -0.187813 0 3.273858 0 0 -0.088334 0 3.531447 0 0 -0.103267 0 3.545589 0 -0.949597 0 -0.368708 -0.07859 0 3.52147 0 +N N126 1 0.54587672 0.65181191 0.81782779 1 0 -0.187917 0 3.274033 0 0 -0.088423 0 3.531593 0 0 -0.103348 0 3.545727 0 -0.949277 0 -0.368708 -0.078669 0 3.521603 0 +N N127 1 0.95412688 0.84819039 0.31782622 1 0 -0.187856 0 3.273848 0 0 -0.088383 0 3.531398 0 0 -0.103308 0 3.545528 0 -0.949555 0 -0.36874 -0.078632 0 3.521414 0 +Cl Cl128 1 0.01021630 0.72177053 0.58357544 1 0 -0.448775 0 1.465494 0 0 -0.380333 0 1.856399 0 0 -0.392002 0 1.815154 0 -0.602515 0 -0.265933 -0.372525 0 1.88475 0 +Cl Cl129 1 0.48978407 0.77822992 0.08357622 1 0 -0.448778 0 1.465502 0 0 -0.38035 0 1.856436 0 0 -0.392008 0 1.81518 0 -0.602521 0 -0.265933 -0.372535 0 1.884778 0 +Cl Cl130 1 0.98978374 0.27822946 0.41642534 1 0 -0.448781 0 1.4655 0 0 -0.380328 0 1.856384 0 0 -0.391992 0 1.815141 0 -0.602509 0 -0.265928 -0.372525 0 1.884739 0 +Cl Cl131 1 0.51021655 0.22177192 0.91642221 1 0 -0.448798 0 1.465486 0 0 -0.38036 0 1.856399 0 0 -0.392023 0 1.81515 0 -0.602546 0 -0.265941 -0.372554 0 1.88475 0 +Cl Cl132 1 0.26508781 0.50580773 0.58360289 1 0 -0.464499 0 1.371499 0 0 -0.395061 0 1.722171 0 0 -0.410278 0 1.686895 0 -0.612793 0 -0.273398 -0.384622 0 1.746043 0 +Cl Cl133 1 0.23491162 0.99419272 0.08360211 1 0 -0.464521 0 1.371536 0 0 -0.395064 0 1.722198 0 0 -0.410278 0 1.686915 0 -0.612788 0 -0.273398 -0.384624 0 1.746067 0 +Cl Cl134 1 0.73491374 0.49419411 0.41639632 1 0 -0.464529 0 1.371519 0 0 -0.395089 0 1.722194 0 0 -0.410295 0 1.686902 0 -0.61263 0 -0.273397 -0.384648 0 1.746069 0 +Cl Cl135 1 0.76508720 0.00580635 0.91639632 1 0 -0.464519 0 1.371548 0 0 -0.395069 0 1.722209 0 0 -0.410274 0 1.686919 0 -0.612682 0 -0.27338 -0.384627 0 1.746082 0 +Cl Cl136 1 0.89368610 0.38774252 0.67474665 1 0 -0.4604 0 1.512429 0 0 -0.393077 0 1.910197 0 0 -0.404627 0 1.870012 0 -0.601718 0 -0.258472 -0.38527 0 1.937733 0 +Cl Cl137 1 0.60631456 0.11225702 0.17474665 1 0 -0.460413 0 1.512391 0 0 -0.393105 0 1.910175 0 0 -0.404644 0 1.869973 0 -0.601695 0 -0.258485 -0.385293 0 1.937706 0 +Cl Cl138 1 0.10631394 0.61225748 0.32525178 1 0 -0.460416 0 1.512403 0 0 -0.393087 0 1.910149 0 0 -0.404629 0 1.86996 0 -0.60172 0 -0.258479 -0.385274 0 1.937673 0 +Cl Cl139 1 0.39368643 0.88774298 0.82525178 1 0 -0.46042 0 1.512398 0 0 -0.393102 0 1.910163 0 0 -0.404639 0 1.86997 0 -0.60172 0 -0.258483 -0.385285 0 1.937686 0 +O O140 1 0.32082326 0.03874961 0.46179525 1 0 -0.6002 0 1.864596 0 0 -0.536683 0 2.103167 0 0 -0.559196 0 2.093533 0 -1.263116 0 -0.355121 -0.521006 0 2.109575 0 +O O141 1 0.17917662 0.46124993 0.96179525 1 0 -0.600235 0 1.864544 0 0 -0.536725 0 2.103125 0 0 -0.559241 0 2.093489 0 -1.263031 0 -0.355146 -0.521047 0 2.109527 0 +O O142 1 0.67917584 0.96125039 0.53820475 1 0 -0.600207 0 1.864577 0 0 -0.536663 0 2.103132 0 0 -0.559175 0 2.093501 0 -1.263141 0 -0.35511 -0.520994 0 2.109549 0 +O O143 1 0.82082457 0.53875376 0.03820475 1 0 -0.600237 0 1.864359 0 0 -0.53672 0 2.102933 0 0 -0.559237 0 2.093301 0 -1.263066 0 -0.355155 -0.521032 0 2.109328 0 diff --git a/qmof_database/relaxed_structures/qmof-95dc3e3.cif b/qmof_database/relaxed_structures/qmof-95dc3e3.cif new file mode 100644 index 0000000000000000000000000000000000000000..51665718da0d2f75bdb8ee7c30cd0b77b70aa89b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-95dc3e3.cif @@ -0,0 +1,171 @@ +# generated using pymatgen +data_Zn3H20C30(O3F)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 19.47611372 +_cell_length_b 19.47586479 +_cell_length_c 19.47595168 +_cell_angle_alpha 105.02160781 +_cell_angle_beta 111.74098481 +_cell_angle_gamma 111.74114408 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn3H20C30(O3F)4 +_chemical_formula_sum 'Zn6 H40 C60 O24 F8' +_cell_volume 5661.40417389 +_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 0.55946851 0.55947057 0.00000220 1 1.301742 0 0.74653 0.976473 0 2.054065 0 +Zn Zn1 1 0.00000076 0.55415787 0.55415858 1 1.300629 0 0.743257 0.983645 0 2.046257 0 +Zn Zn2 1 0.99999814 0.44583439 0.44583623 1 1.308784 0 0.743366 0.983771 0 2.046171 0 +Zn Zn3 1 0.55946718 0.00000019 0.55946987 1 1.30332 0 0.746537 0.976487 0 2.053962 0 +Zn Zn4 1 0.44052928 0.44053419 0.00000464 1 1.310852 0 0.746563 0.976454 0 2.054009 0 +Zn Zn5 1 0.44053079 0.00000371 0.44053421 1 1.309197 0 0.746552 0.97645 0 2.053963 0 +H H6 1 0.69687274 0.44316890 0.02336080 1 0.045515 0 0.08111 0.115351 0 1.015595 0 +H H7 1 0.30375742 0.76531931 0.35029887 1 0.053911 0 0.091234 0.094022 0 0.993817 0 +H H8 1 0.30312818 0.32648901 0.74629664 1 0.045174 0 0.081093 0.115315 0 1.015619 0 +H H9 1 0.23910195 0.29784691 0.63954309 1 0.042701 0 0.088482 0.119262 0 0.996915 0 +H H10 1 0.34257484 0.30819853 0.67865913 1 0.027844 0 0.084714 0.112328 0 1.010011 0 +H H11 1 0.35080192 0.43251482 0.65941950 1 0.057373 0 0.096917 0.097986 0 0.974402 0 +H H12 1 0.41501879 0.46155898 0.76532112 1 0.049126 0 0.091261 0.094073 0 0.993834 0 +H H13 1 0.58019496 0.02336017 0.32648797 1 0.041748 0 0.081122 0.115365 0 1.015634 0 +H H14 1 0.65831164 0.05874471 0.29785214 1 0.040515 0 0.088486 0.119302 0 0.996925 0 +H H15 1 0.62953916 0.96562011 0.30820131 1 -0.001313 0 0.08469 0.112296 0 1.009928 0 +H H16 1 0.77309344 0.08170537 0.43252089 1 0.05291 0 0.096939 0.097954 0 0.974403 0 +H H17 1 0.76089563 0.40043908 0.05874528 1 0.050029 0 0.08849 0.119284 0 0.996927 0 +H H18 1 0.69623095 0.04653369 0.46155817 1 0.046715 0 0.091231 0.094018 0 0.993814 0 +H H19 1 0.58019519 0.55683118 0.25370274 1 0.052195 0 0.081108 0.115027 0 1.015988 0 +H H20 1 0.65830664 0.59956032 0.36045784 1 0.040271 0 0.0885 0.119317 0 0.996838 0 +H H21 1 0.62953949 0.66391672 0.32133788 1 0.023054 0 0.084725 0.112345 0 1.0099 0 +H H22 1 0.77309632 0.69138575 0.34058182 1 0.055286 0 0.096929 0.097973 0 0.974388 0 +H H23 1 0.69623902 0.64969809 0.23468053 1 0.054051 0 0.091266 0.094041 0 0.993838 0 +H H24 1 0.69686537 0.25369966 0.67350652 1 0.04522 0 0.081119 0.11534 0 1.015646 0 +H H25 1 0.76089533 0.36045511 0.70215078 1 0.042776 0 0.088497 0.119318 0 0.996946 0 +H H26 1 0.65742040 0.32133943 0.69179707 1 0.027364 0 0.084702 0.11236 0 1.009922 0 +H H27 1 0.64919848 0.34058063 0.56748299 1 0.057364 0 0.096936 0.09797 0 0.974373 0 +H H28 1 0.65742041 0.33608357 0.96562183 1 0.025071 0 0.084715 0.112339 0 1.009918 0 +H H29 1 0.58498116 0.23467853 0.53843694 1 0.049021 0 0.091244 0.094077 0 0.993761 0 +H H30 1 0.41980905 0.67350964 0.97663943 1 0.041821 0 0.081097 0.115284 0 1.015628 0 +H H31 1 0.34169682 0.70215079 0.94125403 1 0.040329 0 0.088513 0.119299 0 0.996904 0 +H H32 1 0.37046484 0.69180056 0.03437784 1 -0.001154 0 0.084704 0.112309 0 1.009959 0 +H H33 1 0.22690927 0.56748357 0.91829349 1 0.052678 0 0.096942 0.097993 0 0.974428 0 +H H34 1 0.30376656 0.53844079 0.95346229 1 0.046631 0 0.091249 0.094054 0 0.993848 0 +H H35 1 0.30312854 0.97663767 0.55682836 1 0.045471 0 0.081104 0.115293 0 1.015634 0 +H H36 1 0.23910193 0.94125105 0.59955391 1 0.050066 0 0.088507 0.119298 0 0.996894 0 +H H37 1 0.34257576 0.03437797 0.66391203 1 0.025155 0 0.0847 0.112301 0 1.009991 0 +H H38 1 0.35080663 0.91829320 0.69138458 1 0.050965 0 0.09694 0.097985 0 0.97438 0 +H H39 1 0.64919118 0.30861497 0.08170765 1 0.050762 0 0.096944 0.097966 0 0.974405 0 +H H40 1 0.41502150 0.95346489 0.64969724 1 0.056634 0 0.091254 0.094033 0 0.993825 0 +H H41 1 0.58498076 0.35030396 0.04653698 1 0.056528 0 0.091274 0.094073 0 0.993841 0 +H H42 1 0.41980735 0.74630473 0.44316873 1 0.05209 0 0.081132 0.115062 0 1.016022 0 +H H43 1 0.34169914 0.63954949 0.40044325 1 0.040102 0 0.088505 0.119338 0 0.996874 0 +H H44 1 0.37046234 0.67866556 0.33608447 1 0.022801 0 0.084719 0.112393 0 1.009887 0 +H H45 1 0.22690418 0.65941648 0.30861562 1 0.055382 0 0.096937 0.098014 0 0.97438 0 +C C46 1 0.61745188 0.50000356 0.11745003 1 1.535399 0 0.238827 0.633253 0 4.124353 0 +C C47 1 0.50001551 0.10946660 0.60947531 1 1.690737 0 0.230703 0.655989 0 4.254602 0 +C C48 1 0.69436353 0.30673553 0.66557812 1 -0.073908 0 -0.244541 -0.350089 0 3.944713 0 +C C49 1 0.28628356 0.57331780 0.92111956 1 0.003692 0 -0.162644 -0.132674 0 3.976132 0 +C C50 1 0.35884429 0.66557851 0.97121214 1 -0.039017 0 -0.244512 -0.34991 0 3.944706 0 +C C51 1 0.34780121 0.92112054 0.63483646 1 -0.020228 0 -0.16264 -0.132601 0 3.97608 0 +C C52 1 0.30563294 0.97121142 0.61236673 1 -0.078597 0 -0.244508 -0.349925 0 3.944805 0 +C C53 1 0.65219944 0.36516372 0.07888096 1 -0.02012 0 -0.162642 -0.132579 0 3.975993 0 +C C54 1 0.69436621 0.38762955 0.02878722 1 -0.078498 0 -0.244543 -0.350069 0 3.944649 0 +C C55 1 0.28627936 0.71296184 0.36516184 1 -0.020239 0 -0.162612 -0.132216 0 3.976155 0 +C C56 1 0.35884330 0.69326841 0.38762989 1 -0.071953 0 -0.244583 -0.349923 0 3.945001 0 +C C57 1 0.34779919 0.42668107 0.71296290 1 -0.020466 0 -0.162639 -0.132384 0 3.976423 0 +C C58 1 0.49998926 0.39053412 0.89054310 1 1.690906 0 0.230573 0.65556 0 4.254915 0 +C C59 1 0.30563367 0.33442153 0.69326308 1 -0.074282 0 -0.244502 -0.349928 0 3.944799 0 +C C60 1 0.71371696 0.07887879 0.42668265 1 0.003305 0 -0.16259 -0.132481 0 3.976022 0 +C C61 1 0.64116045 0.02878654 0.33442233 1 -0.038979 0 -0.244497 -0.350048 0 3.944719 0 +C C62 1 0.71372039 0.63483729 0.28703914 1 -0.020412 0 -0.162645 -0.132255 0 3.976208 0 +C C63 1 0.64115986 0.61237112 0.30673728 1 -0.072471 0 -0.244542 -0.349757 0 3.944834 0 +C C64 1 0.65220094 0.28703710 0.57331813 1 -0.020321 0 -0.162597 -0.132268 0 3.976186 0 +C C65 1 0.49998229 0.89053888 0.39052765 1 1.694681 0 0.23066 0.655762 0 4.254836 0 +C C66 1 0.50001046 0.60946768 0.10946218 1 1.69508 0 0.230819 0.656061 0 4.254609 0 +C C67 1 0.50000912 0.67000623 0.17000804 1 0.199819 0 0.002689 -0.121258 0 3.845307 0 +C C68 1 0.50001124 0.17000970 0.67001305 1 0.200804 0 0.002627 -0.121358 0 3.845663 0 +C C69 1 0.49999437 0.32999746 0.83000016 1 0.199857 0 0.002727 -0.12108 0 3.845332 0 +C C70 1 0.38254786 0.88255043 0.49999881 1 1.535554 0 0.238897 0.632714 0 4.125088 0 +C C71 1 0.49998745 0.82999604 0.32998723 1 0.199792 0 0.002674 -0.121157 0 3.845361 0 +C C72 1 0.49999377 0.72163896 0.22163822 1 -0.36828 0 0.001525 0.029909 0 4.219773 0 +C C73 1 0.49999015 0.22163606 0.72163586 1 -0.257219 0 0.001577 0.030045 0 4.220084 0 +C C74 1 0.49999929 0.27835929 0.77835906 1 -0.368007 0 0.001471 0.029751 0 4.219835 0 +C C75 1 0.50000082 0.77835886 0.27836029 1 -0.256429 0 0.001471 0.029822 0 4.219873 0 +C C76 1 0.38254664 0.49999516 0.88255144 1 1.539686 0 0.238797 0.63326 0 4.124436 0 +C C77 1 0.70053386 0.43394522 0.16638884 1 0.099876 0 -0.01927 -0.029013 0 3.978385 0 +C C78 1 0.26755544 0.73340846 0.43394452 1 0.092402 0 -0.019262 -0.030056 0 3.979995 0 +C C79 1 0.29946629 0.46585524 0.73341156 1 0.105819 0 -0.019228 -0.03003 0 3.980017 0 +C C80 1 0.73244286 0.16638642 0.46585477 1 0.090755 0 -0.019199 -0.029025 0 3.978472 0 +C C81 1 0.73244346 0.56605524 0.26659362 1 0.092379 0 -0.019165 -0.029939 0 3.979942 0 +C C82 1 0.70053628 0.26658865 0.53414796 1 0.105878 0 -0.01921 -0.03007 0 3.979995 0 +C C83 1 0.26755717 0.53414674 0.83361213 1 0.08607 0 -0.01926 -0.029036 0 3.978506 0 +C C84 1 0.61745010 0.11744774 0.50000129 1 1.540152 0 0.238898 0.632774 0 4.125189 0 +C C85 1 0.29946536 0.83361248 0.56605486 1 0.099662 0 -0.019236 -0.029025 0 3.978571 0 +C C86 1 0.76526172 0.43668450 0.23202334 1 0.452839 0 0.108992 0.238545 0 4.022376 0 +C C87 1 0.20466128 0.67142037 0.43668486 1 0.422745 0 0.108965 0.238715 0 4.022685 0 +C C88 1 0.23473986 0.46676469 0.67142481 1 0.438429 0 0.109004 0.23887 0 4.022556 0 +C C89 1 0.79534080 0.23202123 0.46676304 1 0.41375 0 0.109049 0.238631 0 4.022317 0 +C C90 1 0.79533909 0.56331438 0.32858082 1 0.42289 0 0.108998 0.238723 0 4.022639 0 +C C91 1 0.76526018 0.32857343 0.53323576 1 0.438357 0 0.109025 0.238993 0 4.022521 0 +C C92 1 0.20466189 0.53323941 0.76797644 1 0.413694 0 0.108958 0.238448 0 4.022407 0 +C C93 1 0.23473883 0.76797590 0.56331550 1 0.452925 0 0.108976 0.238539 0 4.022382 0 +C C94 1 0.81435443 0.50000019 0.31435273 1 0.109138 0 -0.031904 -0.248121 0 3.990208 0 +C C95 1 0.18564869 0.68564563 0.50000158 1 0.10914 0 -0.031895 -0.248133 0 3.990138 0 +C C96 1 0.18564719 0.50000101 0.68564746 1 0.124842 0 -0.031872 -0.248013 0 3.990013 0 +C C97 1 0.81435318 0.31435023 0.49999886 1 0.124841 0 -0.031902 -0.248214 0 3.989962 0 +C C98 1 0.11718949 0.61718290 0.49999773 1 1.58005 0 0.22133 0.642173 0 4.142638 0 +C C99 1 0.11718641 0.49999485 0.61718487 1 1.589545 0 0.221353 0.642259 0 4.142556 0 +C C100 1 0.88280955 0.38280516 0.49999296 1 1.588937 0 0.221379 0.642304 0 4.14244 0 +C C101 1 0.88281350 0.49999656 0.38280803 1 1.579987 0 0.221433 0.642317 0 4.142406 0 +C C102 1 0.68606888 0.50000157 0.18606897 1 -0.033958 0 -0.004657 -0.082469 0 3.928205 0 +C C103 1 0.31393151 0.81393180 0.49999951 1 -0.033995 0 -0.00459 -0.082159 0 3.928407 0 +C C104 1 0.31393274 0.49999963 0.81393275 1 -0.034357 0 -0.004564 -0.082234 0 3.927975 0 +C C105 1 0.68606657 0.18606524 0.50000034 1 -0.039067 0 -0.004622 -0.082102 0 3.928228 0 +O O106 1 0.64252410 0.54478986 0.08420331 1 -1.14279 0 -0.303925 -0.541856 0 2.274163 0 +O O107 1 0.46058193 0.90226788 0.54478634 1 -1.144116 0 -0.304017 -0.54167 0 2.274349 0 +O O108 1 0.35747461 0.44167662 0.90226370 1 -1.14585 0 -0.303895 -0.541857 0 2.274403 0 +O O109 1 0.53941688 0.08420056 0.44168429 1 -1.146012 0 -0.303954 -0.541649 0 2.274415 0 +O O110 1 0.53941944 0.45521982 0.09773555 1 -1.144081 0 -0.303987 -0.541837 0 2.274231 0 +O O111 1 0.64252168 0.09773716 0.55832231 1 -1.146183 0 -0.303971 -0.541721 0 2.27443 0 +O O112 1 0.46057974 0.55831450 0.91579901 1 -1.145862 0 -0.303988 -0.541873 0 2.274248 0 +O O113 1 0.35747695 0.91579661 0.45521293 1 -1.142902 0 -0.30396 -0.541695 0 2.274424 0 +O O114 1 0.55955002 0.63742038 0.09326754 1 -1.130689 0 -0.303188 -0.539219 0 2.223456 0 +O O115 1 0.54416107 0.07787987 0.63742914 1 -1.125736 0 -0.303085 -0.539137 0 2.223301 0 +O O116 1 0.44046837 0.53373249 0.07787310 1 -1.130409 0 -0.303358 -0.539358 0 2.223425 0 +O O117 1 0.45586853 0.09327195 0.53373999 1 -1.130443 0 -0.303301 -0.539294 0 2.22336 0 +O O118 1 0.45584593 0.36258481 0.92213289 1 -1.126152 0 -0.303074 -0.538948 0 2.223305 0 +O O119 1 0.55952327 0.92212810 0.46626340 1 -1.13028 0 -0.303368 -0.539356 0 2.223572 0 +O O120 1 0.54413529 0.46627292 0.90673841 1 -1.130388 0 -0.303376 -0.539343 0 2.223465 0 +O O121 1 0.44044448 0.90673465 0.36257601 1 -1.130535 0 -0.30307 -0.539036 0 2.2232 0 +O O122 1 0.10668437 0.54504322 0.47031881 1 -1.134536 0 -0.313509 -0.548899 0 2.282623 0 +O O123 1 0.07472590 0.43835988 0.54504623 1 -1.13977 0 -0.313534 -0.548947 0 2.28257 0 +O O124 1 0.89331334 0.36362798 0.43835794 1 -1.132701 0 -0.313552 -0.548888 0 2.282408 0 +O O125 1 0.92527166 0.47031553 0.36363259 1 -1.130224 0 -0.313618 -0.549018 0 2.282536 0 +O O126 1 0.92527100 0.45495238 0.56163873 1 -1.139422 0 -0.313744 -0.549182 0 2.281762 0 +O O127 1 0.10668464 0.56164027 0.63637181 1 -1.133153 0 -0.313766 -0.549193 0 2.2818 0 +O O128 1 0.07473181 0.63636988 0.52968618 1 -1.129869 0 -0.313744 -0.54912 0 2.281817 0 +O O129 1 0.89331658 0.52968539 0.45495597 1 -1.134081 0 -0.313787 -0.549211 0 2.281793 0 +F F130 1 0.77922201 0.37264951 0.21451174 1 -0.623563 0 -0.09265 -0.124518 0 1.363781 0 +F F131 1 0.15813168 0.59342396 0.37264943 1 -0.626937 0 -0.09263 -0.12437 0 1.363653 0 +F F132 1 0.22078172 0.43530224 0.59342921 1 -0.62422 0 -0.092705 -0.124601 0 1.36368 0 +F F133 1 0.84186949 0.21451153 0.43530021 1 -0.626373 0 -0.092775 -0.12464 0 1.363735 0 +F F134 1 0.84186327 0.62734712 0.40657968 1 -0.62696 0 -0.092632 -0.124357 0 1.363586 0 +F F135 1 0.77922432 0.40657329 0.56469970 1 -0.624187 0 -0.092752 -0.12468 0 1.363599 0 +F F136 1 0.15813731 0.56471083 0.78548666 1 -0.626319 0 -0.092627 -0.124503 0 1.363774 0 +F F137 1 0.22077837 0.78548491 0.62735105 1 -0.623578 0 -0.092619 -0.12448 0 1.363769 0 diff --git a/qmof_database/relaxed_structures/qmof-b06a90c.cif b/qmof_database/relaxed_structures/qmof-b06a90c.cif new file mode 100644 index 0000000000000000000000000000000000000000..d054949f172e0fa25635d67449715481d252f219 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b06a90c.cif @@ -0,0 +1,87 @@ +# generated using pymatgen +data_UH8C5O6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.20205524 +_cell_length_b 7.33192937 +_cell_length_c 9.25080728 +_cell_angle_alpha 99.32898622 +_cell_angle_beta 102.31165082 +_cell_angle_gamma 103.02848030 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural UH8C5O6 +_chemical_formula_sum 'U2 H16 C10 O12' +_cell_volume 390.52559293 +_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 0.30718856 0.76845048 0.86573671 1 0 2.498289 0 4.149289 0 0 2.566153 0 4.794969 0 0 2.675553 0 4.759458 0 0 2.171504 2.488824 0 4.820791 0 +U U1 1 0.69282479 0.23154787 0.13427689 1 0 2.498045 0 4.149665 0 0 2.566054 0 4.795189 0 0 2.675347 0 4.759842 0 0 2.171453 2.488745 0 4.820975 0 +H H2 1 0.21004393 0.11218000 0.05271880 1 0 0.434342 0 0.867337 0 0 0.417338 0 0.912419 0 0 0.430955 0 0.892942 0 0 0.303175 0.40755 0 0.926297 0 +H H3 1 0.78996926 0.88782261 0.94728666 1 0 0.434286 0 0.867399 0 0 0.41726 0 0.912523 0 0 0.43088 0 0.893046 0 0 0.303122 0.40747 0 0.926403 0 +H H4 1 0.78094251 0.50005964 0.53599140 1 0 0.095747 0 0.904941 0 0 0.100253 0 0.965113 0 0 0.103086 0 0.962517 0 0 0.131168 0.098335 0 0.967102 0 +H H5 1 0.21904951 0.49993863 0.46400820 1 0 0.095742 0 0.904969 0 0 0.10022 0 0.96515 0 0 0.103063 0 0.962565 0 0 0.131175 0.098307 0 0.96713 0 +H H6 1 0.55344879 0.23550105 0.70620042 1 0 0.093176 0 0.952379 0 0 0.108978 0 1.014168 0 0 0.110471 0 1.013441 0 0 0.104853 0.107701 0 1.015099 0 +H H7 1 0.44654428 0.76450586 0.29380581 1 0 0.093086 0 0.952415 0 0 0.108977 0 1.014116 0 0 0.110501 0 1.013363 0 0 0.104836 0.107703 0 1.015048 0 +H H8 1 0.53903909 0.19393269 0.50873971 1 0 0.093432 0 0.945233 0 0 0.109806 0 1.006301 0 0 0.110543 0 1.007239 0 0 0.10379 0.109233 0 1.005729 0 +H H9 1 0.46094766 0.80606991 0.49126397 1 0 0.093519 0 0.945122 0 0 0.109876 0 1.006238 0 0 0.110617 0 1.007187 0 0 0.103798 0.109302 0 1.005662 0 +H H10 1 0.77941750 0.01283002 0.70227850 1 0 0.08995 0 0.947166 0 0 0.107634 0 1.008481 0 0 0.109102 0 1.008351 0 0 0.106612 0.106699 0 1.008529 0 +H H11 1 0.22057289 0.98716825 0.29771978 1 0 0.089952 0 0.94717 0 0 0.107627 0 1.008488 0 0 0.109093 0 1.008365 0 0 0.106609 0.10669 0 1.008542 0 +H H12 1 0.87232953 0.07812499 0.54282034 1 0 0.090666 0 0.949955 0 0 0.110124 0 1.004462 0 0 0.111225 0 1.004428 0 0 0.098376 0.109485 0 1.004489 0 +H H13 1 0.12765098 0.92187326 0.45717429 1 0 0.090633 0 0.950018 0 0 0.110087 0 1.004521 0 0 0.11121 0 1.004455 0 0 0.098372 0.109447 0 1.00454 0 +H H14 1 0.03157161 0.30579137 0.87348842 1 0 0.066621 0 0.95032 0 0 0.074953 0 1.021821 0 0 0.076248 0 1.020228 0 0 0.114026 0.074119 0 1.023088 0 +H H15 1 0.96843324 0.69420544 0.12650643 1 0 0.06661 0 0.950257 0 0 0.074954 0 1.021757 0 0 0.076247 0 1.020166 0 0 0.114076 0.07415 0 1.022995 0 +H H16 1 0.20840516 0.25531423 0.75059482 1 0 0.08103 0 0.929748 0 0 0.094826 0 0.992084 0 0 0.095734 0 0.990409 0 0 0.121218 0.094338 0 0.993124 0 +H H17 1 0.79158279 0.74467110 0.24939717 1 0 0.081037 0 0.929719 0 0 0.094862 0 0.992022 0 0 0.095769 0 0.990347 0 0 0.121248 0.094375 0 0.993069 0 +C C18 1 0.73671732 0.60038186 0.75452355 1 0 0.692451 0 3.781581 0 0 0.651562 0 4.078338 0 0 0.68967 0 4.065283 0 0 0.252866 0.625348 0 4.086507 0 +C C19 1 0.26330841 0.39962360 0.24547872 1 0 0.692633 0 3.781433 0 0 0.651812 0 4.078037 0 0 0.68993 0 4.064977 0 0 0.252954 0.625592 0 4.086227 0 +C C20 1 0.79683692 0.45358729 0.64440114 1 0 0.058027 0 3.543157 0 0 0.046036 0 3.785769 0 0 0.047432 0 3.792772 0 0 0.016879 0.044675 0 3.781263 0 +C C21 1 0.20316642 0.54641528 0.35559852 1 0 0.058074 0 3.542973 0 0 0.046157 0 3.785509 0 0 0.0475 0 3.79262 0 0 0.016915 0.044804 0 3.780977 0 +C C22 1 0.65467784 0.24523512 0.62283660 1 0 -0.139502 0 3.593636 0 0 -0.183923 0 3.839188 0 0 -0.1846 0 3.850594 0 0 -0.152293 -0.183289 0 3.831549 0 +C C23 1 0.34531880 0.75476749 0.37716962 1 0 -0.139548 0 3.593479 0 0 -0.184082 0 3.83913 0 0 -0.184801 0 3.850597 0 0 -0.152326 -0.183448 0 3.831491 0 +C C24 1 0.83528360 0.13255567 0.64970522 1 0 -0.137562 0 3.649658 0 0 -0.178584 0 3.904287 0 0 -0.180185 0 3.914916 0 0 -0.161443 -0.177269 0 3.896639 0 +C C25 1 0.16470768 0.86744548 0.35029571 1 0 -0.137479 0 3.649668 0 0 -0.178492 0 3.904303 0 0 -0.180095 0 3.914943 0 0 -0.161381 -0.177177 0 3.896662 0 +C C26 1 0.04288737 0.28114022 0.75546042 1 0 0.096211 0 3.541082 0 0 0.040131 0 3.816138 0 0 0.049446 0 3.81921 0 0 -0.056315 0.033785 0 3.81343 0 +C C27 1 0.95710920 0.71885660 0.24453535 1 0 0.096171 0 3.541023 0 0 0.040084 0 3.816083 0 0 0.049405 0 3.819145 0 0 -0.056423 0.033716 0 3.813371 0 +O O28 1 0.34933597 0.63770841 0.01476241 1 0 -0.700992 0 1.570891 0 0 -0.71334 0 1.870222 0 0 -0.736203 0 1.85852 0 0 -0.747785 -0.699456 0 1.879354 0 +O O29 1 0.65067593 0.36228985 0.98523474 1 0 -0.701043 0 1.570715 0 0 -0.713346 0 1.869909 0 0 -0.736188 0 1.858229 0 0 -0.747638 -0.699465 0 1.879037 0 +O O30 1 0.24312586 0.88322718 0.70827346 1 0 -0.713657 0 1.543957 0 0 -0.722939 0 1.831469 0 0 -0.746304 0 1.820248 0 0 -0.75564 -0.709065 0 1.840317 0 +O O31 1 0.75687426 0.11676534 0.29172448 1 0 -0.713503 0 1.544223 0 0 -0.722888 0 1.83181 0 0 -0.746223 0 1.820611 0 0 -0.755719 -0.709019 0 1.840653 0 +O O32 1 0.90153712 0.71639262 0.86064594 1 0 -0.669604 0 2.095265 0 0 -0.635613 0 2.347028 0 0 -0.667662 0 2.338077 0 0 -0.334294 -0.612575 0 2.352272 0 +O O33 1 0.09845771 0.28360424 0.13935714 1 0 -0.669782 0 2.095029 0 0 -0.635865 0 2.346762 0 0 -0.667902 0 2.337805 0 0 -0.334415 -0.612813 0 2.352 0 +O O34 1 0.52997764 0.60515693 0.73231129 1 0 -0.63894 0 2.035927 0 0 -0.621703 0 2.306694 0 0 -0.653935 0 2.298659 0 0 -0.345127 -0.598683 0 2.311254 0 +O O35 1 0.47001228 0.39484991 0.26768256 1 0 -0.638845 0 2.036262 0 0 -0.621675 0 2.307084 0 0 -0.653888 0 2.299054 0 0 -0.345078 -0.598651 0 2.311646 0 +O O36 1 0.03616763 0.45818178 0.70088984 1 0 -0.388224 0 2.272195 0 0 -0.344161 0 2.541929 0 0 -0.367595 0 2.547345 0 0 -0.254267 -0.326437 0 2.537019 0 +O O37 1 0.96383560 0.54181502 0.29910260 1 0 -0.388216 0 2.272222 0 0 -0.344199 0 2.54195 0 0 -0.367607 0 2.547378 0 0 -0.254276 -0.326468 0 2.537036 0 +O O38 1 0.31837896 0.03282109 0.04030295 1 0 -1.001478 0 1.781681 0 0 -1.027538 0 2.048837 0 0 -1.072981 0 2.029979 0 0 -0.717338 -0.993352 0 2.060842 0 +O O39 1 0.68163256 0.96718152 0.95970333 1 0 -1.001354 0 1.78176 0 0 -1.027416 0 2.048913 0 0 -1.072857 0 2.030041 0 0 -0.717268 -0.993226 0 2.060914 0 diff --git a/qmof_database/relaxed_structures/qmof-b3649d4.cif b/qmof_database/relaxed_structures/qmof-b3649d4.cif new file mode 100644 index 0000000000000000000000000000000000000000..b79f149fd214d70ee17d1347e5055398c9dbb364 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b3649d4.cif @@ -0,0 +1,109 @@ +# generated using pymatgen +data_CuH14C11N5ClO +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.68537769 +_cell_length_b 10.68595163 +_cell_length_c 10.68590728 +_cell_angle_alpha 102.27863852 +_cell_angle_beta 107.95211659 +_cell_angle_gamma 107.95139065 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CuH14C11N5ClO +_chemical_formula_sum 'Cu2 H28 C22 N10 Cl2 O2' +_cell_volume 649.72838709 +_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 0.37970987 0.86852032 0.78607728 1 0.764443 0.659228 1.883302 0.433 0.756741 0.763735 2.272049 0.563 0.842296 0.857926 2.211231 0.658 0.742522 0.710417 0.696614 2.311636 0.502 +Cu Cu1 1 0.87970594 0.78606945 0.86851303 1 0.764288 -0.659242 1.883385 -0.433 0.756566 -0.76373 2.272149 -0.563 0.842078 -0.857934 2.211343 -0.658 0.742505 0.71026 -0.696622 2.311727 -0.502 +H H2 1 0.03921800 0.85816644 0.59997558 1 0.24777 -0.002401 0.930516 -0.002 0.243245 -0.001304 0.985235 -0.001 0.248359 -0.001279 0.983622 -0.001 0.294296 0.239604 -0.001292 0.986835 -0.001 +H H3 1 0.53921922 0.59996567 0.85815504 1 0.247748 0.002401 0.930552 0.002 0.243149 0.001305 0.985376 0.001 0.248251 0.001279 0.983771 0.001 0.294277 0.239515 0.001292 0.986976 0.001 +H H4 1 0.64105382 0.83269555 0.21138119 1 0.107425 -0.00061 0.947777 -0.001 0.11686 -6e-05 1.011139 0.0 0.120591 -6.3e-05 1.009253 0.0 0.101343 0.114207 -3.4e-05 1.012625 0.0 +H H5 1 0.14105031 0.21136982 0.83268528 1 0.107356 0.000613 0.947732 0.001 0.116783 6e-05 1.011105 0.0 0.120518 6.3e-05 1.009218 0.0 0.101293 0.114127 3.4e-05 1.012587 0.0 +H H6 1 0.79886991 0.02195950 0.43704898 1 0.104248 0.000661 0.981305 0.001 0.108887 0.000228 1.053255 0.0 0.112162 0.000134 1.049986 0.0 0.097279 0.107098 0.000278 1.05429 0.0 +H H7 1 0.29886621 0.43704009 0.02195404 1 0.104294 -0.000661 0.981249 -0.001 0.108931 -0.000228 1.053193 0.0 0.112224 -0.000134 1.049905 0.0 0.097323 0.107144 -0.000278 1.05423 0.0 +H H8 1 0.83337935 0.32582589 0.22728707 1 0.104976 0.000441 0.940156 0.0 0.114919 0.000245 1.003226 0.0 0.117985 0.000163 1.001019 0.0 0.101503 0.112716 0.000354 1.004774 0.0 +H H9 1 0.33336841 0.22728059 0.32581939 1 0.104967 -0.000441 0.94005 0.0 0.114945 -0.000245 1.003095 0.0 0.117973 -0.000163 1.000932 0.0 0.101478 0.112748 -0.000354 1.004643 0.0 +H H10 1 0.76518876 0.26337814 0.99310211 1 0.056662 0.007203 0.943257 0.008 0.071428 0.005212 1.008109 0.005 0.07208 0.003924 1.005344 0.004 0.112065 0.070651 0.006039 1.010059 0.006 +H H11 1 0.26518741 0.99309488 0.26338173 1 0.056634 -0.007201 0.943338 -0.008 0.071432 -0.005211 1.008155 -0.005 0.072084 -0.003923 1.005387 -0.004 0.112042 0.070636 -0.006038 1.010132 -0.006 +H H12 1 0.71017100 0.09214114 0.69346485 1 0.07121 0.001205 0.919515 0.002 0.08899 0.000634 0.981534 0.001 0.088438 0.000533 0.982326 0.001 0.107306 0.089027 0.000699 0.980999 0.001 +H H13 1 0.21017258 0.69346214 0.09214234 1 0.071223 -0.001202 0.919502 -0.002 0.088982 -0.000634 0.981543 -0.001 0.088428 -0.000533 0.982336 -0.001 0.107319 0.089021 -0.000699 0.981013 -0.001 +H H14 1 0.69557873 0.24542812 0.78491817 1 0.052522 0.004026 0.951144 0.004 0.069931 0.003282 1.018325 0.003 0.069441 0.002425 1.019129 0.002 0.100293 0.069602 0.003773 1.018748 0.004 +H H15 1 0.19556338 0.78490914 0.24542241 1 0.052436 -0.004023 0.951103 -0.004 0.069836 -0.003282 1.018344 -0.003 0.069346 -0.002424 1.019145 -0.002 0.100252 0.069511 -0.003773 1.018768 -0.004 +H H16 1 0.25437989 0.12104820 0.65763695 1 0.080724 -0.00012 0.928367 0.0 0.099866 -0.00014 0.988603 0.0 0.10104 -0.000102 0.988357 0.0 0.096112 0.099039 -0.000181 0.988824 0.0 +H H17 1 0.75437463 0.65762348 0.12103694 1 0.080773 0.000119 0.92837 0.0 0.099894 0.00014 0.988614 0.0 0.101068 0.000102 0.988374 0.0 0.096139 0.099071 0.000181 0.988836 0.0 +H H18 1 0.40820157 0.16203617 0.55357857 1 0.076413 -0.000207 0.932764 0.0 0.099691 -0.000214 0.988568 0.0 0.100071 -0.000172 0.989197 0.0 0.096781 0.099522 -0.000263 0.987735 0.0 +H H19 1 0.90820286 0.55356761 0.16202657 1 0.07646 0.000206 0.932783 0.0 0.099739 0.000214 0.988565 0.0 0.100123 0.000171 0.989197 0.0 0.096786 0.099568 0.000263 0.987733 0.0 +H H20 1 0.11715657 0.93028874 0.42535496 1 0.051188 0.003893 0.93518 0.004 0.071138 0.003258 0.998217 0.004 0.069975 0.002449 0.999493 0.003 0.097799 0.071656 0.003797 0.997664 0.004 +H H21 1 0.61716112 0.42534663 0.93027543 1 0.051331 -0.003891 0.934966 -0.004 0.071209 -0.003259 0.998102 -0.004 0.07005 -0.002449 0.999384 -0.003 0.097843 0.07173 -0.003798 0.997539 -0.004 +H H22 1 0.38772172 0.91744383 0.48489519 1 0.057293 -0.000604 0.953885 0.0 0.07377 -0.000586 1.021164 0.0 0.073418 -0.000467 1.021849 0.0 0.10128 0.074154 -0.000638 1.020229 0.0 +H H23 1 0.88772996 0.48488678 0.91743449 1 0.057235 0.000607 0.953925 0.0 0.073708 0.000586 1.021237 0.0 0.073361 0.000468 1.021927 0.0 0.101236 0.074091 0.000638 1.020298 0.0 +H H24 1 0.94786777 0.68542364 0.38780595 1 0.076043 0.003627 0.966563 0.004 0.095956 0.002994 1.03678 0.003 0.095941 0.002269 1.037212 0.003 0.089056 0.096091 0.003475 1.036098 0.004 +H H25 1 0.44788088 0.38780160 0.68541127 1 0.076008 -0.003628 0.966657 -0.004 0.095951 -0.002995 1.036822 -0.003 0.09593 -0.002269 1.037274 -0.003 0.089095 0.096081 -0.003475 1.036136 -0.004 +H H26 1 0.00653812 0.62460140 0.53226453 1 0.096053 -7e-06 0.981025 0.0 0.112943 5.4e-05 1.04943 0.0 0.113799 3.1e-05 1.049778 0.0 0.094152 0.112384 8.8e-05 1.048954 0.0 +H H27 1 0.50654745 0.53226401 0.62458996 1 0.096114 7e-06 0.981025 0.0 0.112999 -5.5e-05 1.049414 0.0 0.113852 -3.1e-05 1.049778 0.0 0.094148 0.11244 -8.8e-05 1.048937 0.0 +H H28 1 0.22012829 0.67613862 0.46492112 1 0.086635 -2.2e-05 0.966863 0.0 0.104284 4.5e-05 1.036763 0.0 0.104302 2.1e-05 1.038032 0.0 0.092283 0.104096 8.6e-05 1.03623 0.001 +H H29 1 0.72014210 0.46491975 0.67613270 1 0.086625 2.5e-05 0.966871 0.0 0.10431 -4.6e-05 1.036714 0.0 0.104326 -2e-05 1.037991 0.0 0.092306 0.104118 -8.6e-05 1.03618 -0.001 +C C30 1 0.63713136 0.96694969 0.08561583 1 0.346765 -0.01001 3.834458 -0.014 0.335811 -0.000524 4.100544 -0.004 0.358375 -0.001516 4.115809 -0.004 0.091546 0.321373 0.000408 4.089656 -0.003 +C C31 1 0.13712167 0.08560481 0.96693870 1 0.346888 0.009996 3.834255 0.014 0.335827 0.000525 4.100496 0.004 0.358397 0.001516 4.115762 0.004 0.091567 0.321391 -0.000408 4.08959 0.003 +C C32 1 0.68272308 0.94059070 0.21436602 1 -0.182946 0.02298 3.714135 0.021 -0.204378 0.00815 3.975193 0.009 -0.214537 0.006013 3.995354 0.007 -0.110962 -0.197325 0.009599 3.960972 0.01 +C C33 1 0.18272440 0.21436069 0.94058891 1 -0.182893 -0.022963 3.714283 -0.021 -0.204269 -0.008151 3.975349 -0.009 -0.214431 -0.006011 3.995517 -0.007 -0.110942 -0.197224 -0.009597 3.961147 -0.01 +C C34 1 0.77234654 0.04717375 0.34118485 1 -0.109794 -0.01097 3.793726 -0.01 -0.133909 -0.001527 4.051432 -0.001 -0.130852 -0.001841 4.071084 -0.001 -0.100482 -0.135314 -0.00123 4.036644 -0.001 +C C35 1 0.27233955 0.34117390 0.04716338 1 -0.10984 0.010955 3.79386 0.01 -0.133948 0.001529 4.051583 0.001 -0.130898 0.00184 4.071215 0.001 -0.100534 -0.135364 0.001231 4.036792 0.001 +C C36 1 0.82438071 0.18626930 0.34555514 1 0.091524 0.012782 3.839485 0.012 0.101235 0.00154 4.11207 0.002 0.098294 0.001213 4.136252 0.001 -0.014666 0.102802 0.002079 4.095475 0.002 +C C37 1 0.32437526 0.34555253 0.18626569 1 0.091447 -0.012768 3.83945 -0.012 0.101141 -0.00154 4.112088 -0.002 0.0982 -0.001212 4.136259 -0.001 -0.014681 0.10271 -0.002079 4.095487 -0.002 +C C38 1 0.78909679 0.21755880 0.22351842 1 -0.134565 -0.011161 3.769486 -0.011 -0.166222 -0.001863 4.025334 -0.002 -0.163035 -0.002103 4.047057 -0.002 -0.092944 -0.168265 -0.001466 4.011307 -0.002 +C C39 1 0.28908618 0.22351192 0.21754764 1 -0.134468 0.011151 3.769615 0.011 -0.16616 0.00186 4.025445 0.002 -0.162955 0.002103 4.047208 0.002 -0.092893 -0.168207 0.001466 4.011414 0.002 +C C40 1 0.69505608 0.11017322 0.09289684 1 -0.09905 0.016583 3.80312 0.017 -0.083008 0.005143 4.043693 0.007 -0.099681 0.003623 4.072987 0.005 -0.035253 -0.072678 0.006439 4.024935 0.008 +C C41 1 0.19504500 0.09289385 0.11016793 1 -0.099136 -0.016566 3.803461 -0.017 -0.083028 -0.005139 4.044034 -0.007 -0.099698 -0.003623 4.073307 -0.005 -0.03525 -0.072707 -0.006437 4.025277 -0.008 +C C42 1 0.67681006 0.15078769 0.97152825 1 0.163614 -0.019427 3.706694 -0.019 0.124453 -0.004892 3.963491 -0.006 0.145204 -0.006157 3.975144 -0.007 0.074771 0.110732 -0.00372 3.956935 -0.004 +C C43 1 0.17681358 0.97152999 0.15079150 1 0.16355 0.019423 3.706594 0.019 0.124352 0.004894 3.963379 0.006 0.14511 0.006158 3.975032 0.007 0.074762 0.110649 0.00372 3.956839 0.004 +C C44 1 0.60147688 0.13117096 0.73585029 1 0.028319 0.000211 3.681604 -0.001 -0.026128 0.001403 3.947553 0.0 -0.020885 0.000548 3.962441 -0.001 -0.066692 -0.02902 0.002003 3.938325 0.001 +C C45 1 0.10147469 0.73584551 0.13116579 1 0.028461 -0.000223 3.681453 0.001 -0.025983 -0.001402 3.94742 0.0 -0.020733 -0.000545 3.962303 0.001 -0.066686 -0.028873 -0.002002 3.938205 -0.001 +C C46 1 0.37376406 0.09500717 0.61622414 1 -0.148263 0.000668 3.687832 0.001 -0.193018 0.000299 3.94909 0.001 -0.19549 0.000286 3.962397 0.001 -0.162337 -0.191406 0.000275 3.939379 0.001 +C C47 1 0.87376939 0.61621680 0.09500047 1 -0.148521 -0.000666 3.687894 -0.001 -0.193227 -0.000299 3.949168 -0.001 -0.195704 -0.000285 3.962491 -0.001 -0.162383 -0.191611 -0.000276 3.939464 -0.001 +C C48 1 0.26233095 0.94392078 0.51931907 1 0.026255 -0.001041 3.647045 -0.003 -0.029259 0.000437 3.909352 -0.001 -0.023481 -0.000148 3.923229 -0.002 -0.076357 -0.032447 0.000612 3.89961 -0.001 +C C49 1 0.76233780 0.51930923 0.94391275 1 0.02624 0.001033 3.646634 0.003 -0.029285 -0.000436 3.909088 0.001 -0.02354 0.000146 3.923008 0.002 -0.076346 -0.032468 -0.000613 3.899345 0.001 +C C50 1 0.08217425 0.69842477 0.48621146 1 -0.159946 -0.000666 3.68162 -0.002 -0.257352 0.001279 3.938973 -0.001 -0.253518 0.000632 3.95117 -0.001 -0.1633 -0.259418 0.001739 3.930661 0.0 +C C51 1 0.58218212 0.48620553 0.69841025 1 -0.160099 0.000666 3.681771 0.002 -0.257531 -0.001278 3.939141 0.001 -0.253674 -0.000634 3.951269 0.001 -0.163419 -0.259588 -0.001739 3.930837 0.0 +N N52 1 0.57440697 0.06916588 0.84188142 1 -0.317807 0.087951 3.246098 0.101 -0.265643 0.060398 3.553328 0.076 -0.296838 0.052527 3.569296 0.07 -0.37526 -0.249295 0.063612 3.545876 0.077 +N N53 1 0.07440179 0.84187659 0.06916223 1 -0.317701 -0.087951 3.245785 -0.101 -0.265505 -0.0604 3.552965 -0.076 -0.296695 -0.05253 3.568929 -0.07 -0.375227 -0.249166 -0.063608 3.545523 -0.077 +N N54 1 0.17590021 0.84263355 0.58478617 1 -0.345395 0.073919 3.267362 0.086 -0.286279 0.058615 3.537916 0.074 -0.316163 0.049622 3.554893 0.067 -0.498319 -0.268607 0.062475 3.527915 0.076 +N N55 1 0.67590406 0.58477673 0.84262521 1 -0.345114 -0.073942 3.26727 -0.086 -0.285917 -0.058627 3.537811 -0.074 -0.315761 -0.049626 3.554788 -0.067 -0.498226 -0.268256 -0.062484 3.527806 -0.076 +N N56 1 0.11371076 0.70124590 0.77257787 1 -0.50645 0.045027 2.772324 0.051 -0.533754 0.023922 3.121319 0.029 -0.568755 0.014751 3.128128 0.019 -0.313527 -0.513979 0.029363 3.118863 0.033 +N N57 1 0.61369818 0.77257498 0.70124863 1 -0.50653 -0.045072 2.772048 -0.051 -0.53391 -0.023939 3.121099 -0.029 -0.568923 -0.014765 3.127913 -0.019 -0.313614 -0.514128 -0.029379 3.118638 -0.033 +N N58 1 0.16176591 0.61030793 0.80524976 1 0.38804 -0.016142 4.188726 -0.024 0.432387 0.000715 4.489364 -0.003 0.452213 -0.002154 4.518003 -0.006 0.072775 0.419834 0.003474 4.470244 0.0 +N N59 1 0.66175249 0.80524784 0.61029979 1 0.388038 0.016129 4.188916 0.024 0.432433 -0.000719 4.489517 0.003 0.452262 0.002152 4.518149 0.006 0.072829 0.419878 -0.003479 4.470399 0.0 +N N60 1 0.20508459 0.51987592 0.83676305 1 -0.405134 0.09987 2.421391 0.104 -0.405966 0.050512 2.659345 0.055 -0.413214 0.044007 2.666319 0.051 -0.206251 -0.401036 0.055004 2.654439 0.058 +N N61 1 0.70506210 0.83675721 0.51987436 1 -0.404939 -0.099811 2.421872 -0.104 -0.405811 -0.050494 2.659824 -0.055 -0.413033 -0.043991 2.666765 -0.051 -0.206167 -0.400896 -0.054987 2.654933 -0.058 +Cl Cl62 1 0.93498296 0.31711542 0.50713915 1 -0.112563 0.001701 1.33565 0.001 -0.094832 0.000293 1.559338 0.0 -0.099066 0.000155 1.555867 0.0 -0.012244 -0.091487 0.000574 1.561607 0.001 +Cl Cl63 1 0.43496917 0.50713514 0.31711371 1 -0.112511 -0.001703 1.335661 -0.001 -0.094774 -0.000294 1.559358 0.0 -0.09901 -0.000155 1.555889 0.0 -0.012196 -0.091428 -0.000573 1.561628 -0.001 +O O64 1 0.55156600 0.86251977 0.96894270 1 -0.556268 0.113858 2.102958 0.138 -0.542814 0.07461 2.407713 0.101 -0.588502 0.057944 2.406443 0.083 -0.33459 -0.514751 0.08411 2.409405 0.109 +O O65 1 0.05155403 0.96893198 0.86250928 1 -0.556307 -0.113824 2.102709 -0.138 -0.542814 -0.074603 2.407548 -0.101 -0.588493 -0.057935 2.40628 -0.083 -0.334615 -0.514748 -0.084099 2.409235 -0.109 diff --git a/qmof_database/relaxed_structures/qmof-b527d66.cif b/qmof_database/relaxed_structures/qmof-b527d66.cif new file mode 100644 index 0000000000000000000000000000000000000000..bdfd9141c4a93f91c1b8f7f95b30a78c3e5d0be9 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b527d66.cif @@ -0,0 +1,84 @@ +# generated using pymatgen +data_Al2H10C24S2Cl2O11 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.61241115 +_cell_length_b 12.85812113 +_cell_length_c 17.66628429 +_cell_angle_alpha 82.13971918 +_cell_angle_beta 79.80370405 +_cell_angle_gamma 71.66196532 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Al2H10C24S2Cl2O11 +_chemical_formula_sum 'Al2 H10 C24 S2 Cl2 O11' +_cell_volume 1397.95559585 +_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 0.49589499 0.49284849 0.50108634 1 2.500255 0 0.391363 1.635261 0 2.587153 0 +Al Al1 1 0.99493490 0.49755156 0.49787166 1 2.502625 0 0.392 1.639718 0 2.567063 0 +H H2 1 0.21318758 0.45569754 0.59767731 1 0.628131 0 0.3451 0.421677 0 0.872456 0 +H H3 1 0.68476200 0.62005722 0.44453818 1 0.652206 0 0.349221 0.432268 0 0.859618 0 +H H4 1 0.64771592 0.52875908 0.27758674 1 0.105594 0 0.113235 0.122087 0 0.989671 0 +H H5 1 0.71933940 0.55397812 0.13366730 1 0.066248 0 0.107942 0.114485 0 0.986987 0 +H H6 1 0.22590886 0.40444417 0.12166691 1 0.100585 0 0.10888 0.125669 0 0.991323 0 +H H7 1 0.79829750 0.60885103 0.86993726 1 0.102102 0 0.109816 0.127289 0 0.990271 0 +H H8 1 0.35405766 0.46857586 0.73453062 1 0.099052 0 0.10681 0.109074 0 1.004932 0 +H H9 1 0.29457226 0.45831614 0.87811483 1 0.071943 0 0.10908 0.115643 0 0.9859 0 +H H10 1 0.61262530 0.15372227 0.53915250 1 0.16216 0 0.12116 0.148028 0 0.981296 0 +H H11 1 0.51974167 0.88090465 0.45708295 1 0.608943 0 0.301545 0.320167 0 0.98312 0 +C C12 1 0.86754947 0.29960050 0.51107847 1 1.644609 0 0.262385 0.642239 0 4.155567 0 +C C13 1 0.65579681 0.52601686 0.63622201 1 1.58564 0 0.263917 0.65339 0 4.09316 0 +C C14 1 0.13130736 0.69304892 0.48508713 1 1.593129 0 0.251171 0.65822 0 4.157491 0 +C C15 1 0.34128557 0.46336301 0.36600524 1 1.608639 0 0.268846 0.651095 0 4.100402 0 +C C16 1 0.39127738 0.45923374 0.28045977 1 0.004708 0 -0.013288 -0.095893 0 3.929381 0 +C C17 1 0.55469243 0.50363128 0.24223086 1 -0.020249 0 -0.0766 -0.074309 0 3.988307 0 +C C18 1 0.59498178 0.51719970 0.16228641 1 0.017258 0 -0.084831 -0.136787 0 3.951974 0 +C C19 1 0.47224320 0.48434441 0.11770067 1 0.080105 0 0.0035 0.159019 0 4.117901 0 +C C20 1 0.31613324 0.43388457 0.15544477 1 -0.010471 0 -0.088736 -0.201223 0 3.922165 0 +C C21 1 0.27628570 0.42162730 0.23573728 1 0.087289 0 0.022894 0.140514 0 4.040202 0 +C C22 1 0.50247060 0.50162607 0.03620062 1 0.068237 0 -0.038939 -0.096328 0 4.103749 0 +C C23 1 0.52340942 0.51744484 0.96588717 1 -0.392172 0 -0.043308 -0.106883 0 4.105483 0 +C C24 1 0.54739376 0.52945638 0.88430655 1 0.098221 0 0.005137 0.164248 0 4.114666 0 +C C25 1 0.70259640 0.57615559 0.84073206 1 -0.0136 0 -0.08863 -0.200942 0 3.919466 0 +C C26 1 0.73565639 0.58016323 0.76039285 1 0.063783 0 0.022184 0.141001 0 4.032577 0 +C C27 1 0.61430606 0.53826024 0.72104059 1 0.026822 0 -0.017067 -0.102032 0 3.927307 0 +C C28 1 0.45184987 0.49787755 0.76517537 1 -0.021579 0 -0.080305 -0.073497 0 4.006057 0 +C C29 1 0.41810796 0.49244378 0.84509769 1 -0.037231 0 -0.085329 -0.13646 0 3.949766 0 +C C30 1 0.22625222 0.87357329 0.47540503 1 0.605132 0 0.091321 0.293087 0 4.06674 0 +C C31 1 0.78470267 0.11774340 0.52245994 1 0.029019 0 -0.085263 -0.132801 0 3.955301 0 +C C32 1 0.08255450 0.81098214 0.48897846 1 -0.111129 0 -0.038551 -0.245813 0 3.921628 0 +C C33 1 0.92600025 0.18007834 0.50779322 1 -0.206708 0 -0.014044 -0.106874 0 3.951862 0 +C C34 1 0.89419761 0.00638154 0.51143076 1 -0.162693 0 -0.02252 0.012802 0 4.102799 0 +C C35 1 0.11701823 0.98574041 0.48816434 1 -0.161787 0 -0.035259 -0.150809 0 4.080894 0 +S S36 1 0.81812477 0.88836564 0.51923243 1 0.212747 0 0.078742 0.0962 0 2.876897 0 +S S37 1 0.19194683 0.10422251 0.48001512 1 0.25855 0 0.088926 0.135628 0 2.781202 0 +Cl Cl38 1 0.08912112 0.35498934 0.27788316 1 -0.188035 0 0.011664 -0.058413 0 1.525299 0 +Cl Cl39 1 0.92497672 0.64201083 0.71167570 1 -0.193428 0 0.010918 -0.062482 0 1.540865 0 +O O40 1 0.66804200 0.34870699 0.52924644 1 -1.265567 0 -0.235563 -0.581292 0 2.335253 0 +O O41 1 0.85107811 0.50113060 0.60424587 1 -1.252782 0 -0.238976 -0.608037 0 2.387938 0 +O O42 1 0.97305312 0.65264623 0.49707575 1 -1.26033 0 -0.24749 -0.602718 0 2.319482 0 +O O43 1 0.50003645 0.44518235 0.40252002 1 -1.252776 0 -0.232515 -0.575875 0 2.324005 0 +O O44 1 0.32944677 0.63861897 0.46997482 1 -1.260956 0 -0.240964 -0.597302 0 2.366926 0 +O O45 1 0.14388417 0.49172227 0.39514831 1 -1.252592 0 -0.231113 -0.588243 0 2.375158 0 +O O46 1 0.01794421 0.34449156 0.49590376 1 -1.242304 0 -0.230964 -0.567463 0 2.329059 0 +O O47 1 0.49306262 0.53524631 0.60353513 1 -1.258041 0 -0.24031 -0.595918 0 2.325379 0 +O O48 1 0.24762495 0.45449188 0.54200491 1 -1.434086 0 -0.4495 -0.982362 0 2.187722 0 +O O49 1 0.73337985 0.54201022 0.46107518 1 -1.454821 0 -0.44836 -0.984413 0 2.179373 0 +O O50 1 0.43910881 0.83052287 0.45184247 1 -1.130395 0 -0.329334 -0.393641 0 2.348702 0 diff --git a/qmof_database/relaxed_structures/qmof-b9817b1.cif b/qmof_database/relaxed_structures/qmof-b9817b1.cif new file mode 100644 index 0000000000000000000000000000000000000000..783364954a4be79ade73b100035888962be2bcf8 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-b9817b1.cif @@ -0,0 +1,88 @@ +# generated using pymatgen +data_CdH3C6NO3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.68084145 +_cell_length_b 9.02688745 +_cell_length_c 10.13963142 +_cell_angle_alpha 112.70318503 +_cell_angle_beta 90.00392551 +_cell_angle_gamma 118.73305724 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH3C6NO3 +_chemical_formula_sum 'Cd4 H12 C24 N4 O12' +_cell_volume 625.58535816 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Cd Cd0 1 0.27578190 0.99995696 0.75002968 1 0 0.783474 0.916143 0 2.244327 0 +Cd Cd1 1 0.72421747 0.00004155 0.24996956 1 0 0.783475 0.916151 0 2.244315 0 +Cd Cd2 1 0.00000018 0.99999981 0.99999823 1 0 0.798194 1.103507 0 2.162228 0 +Cd Cd3 1 0.00000084 0.00000091 0.50000042 1 0 0.798408 1.104049 0 2.16194 0 +H H4 1 0.98875642 0.51328922 0.21777497 1 0 0.112516 0.133494 0 0.989166 0 +H H5 1 0.47537601 0.48679892 0.28199868 1 0 0.112344 0.13365 0 0.989281 0 +H H6 1 0.01124363 0.48671066 0.78222277 1 0 0.112519 0.133498 0 0.989132 0 +H H7 1 0.52462406 0.51320100 0.71800202 1 0 0.112346 0.133667 0 0.989254 0 +H H8 1 0.58359951 0.97463925 0.87435319 1 0 0.113761 0.098597 0 1.011351 0 +H H9 1 0.60896970 0.02545947 0.62559094 1 0 0.113538 0.098474 0 1.011269 0 +H H10 1 0.41639871 0.02535928 0.12564803 1 0 0.113747 0.098586 0 1.011342 0 +H H11 1 0.39103038 0.97454046 0.37440976 1 0 0.113528 0.098468 0 1.011281 0 +H H12 1 0.58620011 0.45511294 0.92086592 1 0 0.112838 0.089453 0 1.031483 0 +H H13 1 0.13104136 0.54497087 0.57888085 1 0 0.112794 0.089486 0 1.031087 0 +H H14 1 0.41379740 0.54488415 0.07913185 1 0 0.112804 0.089403 0 1.031438 0 +H H15 1 0.86895687 0.45502766 0.42112037 1 0 0.112793 0.089453 0 1.031079 0 +C C16 1 0.88069455 0.71831612 0.15584801 1 0 0.213547 0.603409 0 4.179218 0 +C C17 1 0.16248720 0.28165540 0.34404363 1 0 0.2132 0.60308 0 4.179893 0 +C C18 1 0.11930667 0.28168380 0.84415269 1 0 0.213558 0.603423 0 4.179129 0 +C C19 1 0.83751357 0.71834592 0.65595656 1 0 0.213226 0.603151 0 4.179829 0 +C C20 1 0.80005767 0.50916127 0.07667452 1 0 -0.01834 -0.06074 0 3.987828 0 +C C21 1 0.29079301 0.49087165 0.42306075 1 0 -0.018636 -0.060811 0 3.988133 0 +C C22 1 0.19994195 0.49084005 0.92332567 1 0 -0.018358 -0.060826 0 3.987875 0 +C C23 1 0.70920634 0.50912685 0.57693750 1 0 -0.018661 -0.060886 0 3.988169 0 +C C24 1 0.87186828 0.42535580 0.12538927 1 0 -0.08186 -0.174072 0 3.896135 0 +C C25 1 0.44638747 0.57473871 0.37434974 1 0 -0.081806 -0.174496 0 3.896713 0 +C C26 1 0.12813133 0.57464551 0.87460993 1 0 -0.081864 -0.17407 0 3.896103 0 +C C27 1 0.55361214 0.42526258 0.62564846 1 0 -0.081797 -0.174533 0 3.89674 0 +C C28 1 0.79321492 0.22918167 0.05557019 1 0 0.075323 0.301325 0 4.156678 0 +C C29 1 0.56396737 0.77091404 0.44421869 1 0 0.075542 0.301686 0 4.157601 0 +C C30 1 0.20678559 0.77081683 0.94442904 1 0 0.075322 0.3013 0 4.156665 0 +C C31 1 0.43603154 0.22908587 0.55578103 1 0 0.075573 0.301753 0 4.157602 0 +C C32 1 0.64480997 0.12662373 0.93507153 1 0 0.030381 -0.032713 0 3.916336 0 +C C33 1 0.51813682 0.87351013 0.56473864 1 0 0.030621 -0.032856 0 3.915107 0 +C C34 1 0.35518940 0.87337479 0.06492870 1 0 0.030422 -0.032636 0 3.916278 0 +C C35 1 0.48186395 0.12649119 0.43526254 1 0 0.030607 -0.03293 0 3.915164 0 +C C36 1 0.64845874 0.39509682 0.95944073 1 0 0.032879 0.046011 0 3.936588 0 +C C37 1 0.25326694 0.60497736 0.54024601 1 0 0.032574 0.045186 0 3.937334 0 +C C38 1 0.35154018 0.60490309 0.04055898 1 0 0.03295 0.04617 0 3.93651 0 +C C39 1 0.74673384 0.39502398 0.45975616 1 0 0.032575 0.045264 0 3.93723 0 +N N40 1 0.57277353 0.20709920 0.89109676 1 0 -0.3378 -0.2431 0 3.577279 0 +N N41 1 0.36557279 0.79297912 0.60863979 1 0 -0.337343 -0.241984 0 3.576487 0 +N N42 1 0.42722468 0.79289931 0.10890248 1 0 -0.337827 -0.243169 0 3.57734 0 +N N43 1 0.63442800 0.20702222 0.39136238 1 0 -0.337362 -0.241982 0 3.576433 0 +O O44 1 0.81613599 0.78922196 0.09975142 1 0 -0.341426 -0.611107 0 2.344782 0 +O O45 1 0.02711650 0.21078544 0.40021558 1 0 -0.340925 -0.610761 0 2.345015 0 +O O46 1 0.18386523 0.21077796 0.90024928 1 0 -0.341426 -0.611076 0 2.344725 0 +O O47 1 0.97288402 0.78921306 0.59978366 1 0 -0.340931 -0.610786 0 2.345035 0 +O O48 1 0.00296993 0.80730863 0.27095577 1 0 -0.321975 -0.55876 0 2.274936 0 +O O49 1 0.19582745 0.19254608 0.22904939 1 0 -0.322234 -0.559007 0 2.274663 0 +O O50 1 0.99703084 0.19269268 0.72904442 1 0 -0.321986 -0.558785 0 2.2749 0 +O O51 1 0.80417402 0.80745664 0.77095127 1 0 -0.322242 -0.559014 0 2.274646 0 +O O52 1 0.85217296 0.14299121 0.10279909 1 0 -0.380679 -0.601688 0 2.456422 0 +O O53 1 0.70917606 0.85702128 0.39708497 1 0 -0.380607 -0.601685 0 2.457453 0 +O O54 1 0.14782596 0.85700870 0.89720063 1 0 -0.380697 -0.601699 0 2.456389 0 +O O55 1 0.29082445 0.14297721 0.60291327 1 0 -0.380601 -0.601665 0 2.457506 0 diff --git a/qmof_database/relaxed_structures/qmof-ba5cb75.cif b/qmof_database/relaxed_structures/qmof-ba5cb75.cif new file mode 100644 index 0000000000000000000000000000000000000000..95db313b69592f0db8e3e3715ded3be5b949a3a3 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-ba5cb75.cif @@ -0,0 +1,167 @@ +# generated using pymatgen +data_PH12AuC15Cl +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.95193403 +_cell_length_b 10.95196963 +_cell_length_c 11.68534262 +_cell_angle_alpha 79.32258724 +_cell_angle_beta 79.32294678 +_cell_angle_gamma 74.80280859 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural PH12AuC15Cl +_chemical_formula_sum 'P4 H48 Au4 C60 Cl4' +_cell_volume 1315.28493704 +_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 +P P0 1 0.30557706 0.03102401 0.24052318 1 0 0.428331 0 4.02137 0 0 0.377046 0 4.473811 0 0 0.389427 0 4.470512 0 0 0.000875 0.367783 0 4.476878 0 +P P1 1 0.96897563 0.69442838 0.25948107 1 0 0.428405 0 4.021154 0 0 0.377095 0 4.473745 0 0 0.389457 0 4.470448 0 0 0.000938 0.367839 0 4.476804 0 +P P2 1 0.69442916 0.96897594 0.75947575 1 0 0.428379 0 4.02135 0 0 0.37705 0 4.473906 0 0 0.389419 0 4.470601 0 0 0.000895 0.367793 0 4.47697 0 +P P3 1 0.03101893 0.30556979 0.74052201 1 0 0.428299 0 4.021303 0 0 0.376955 0 4.473867 0 0 0.389328 0 4.470577 0 0 0.000885 0.367698 0 4.476926 0 +H H4 1 0.53470591 0.84208678 0.18017399 1 0 0.079296 0 0.983874 0 0 0.086582 0 1.058203 0 0 0.088833 0 1.05714 0 0 0.091686 0.084838 0 1.059207 0 +H H5 1 0.15791736 0.46529472 0.31982674 1 0 0.079279 0 0.983813 0 0 0.086551 0 1.058161 0 0 0.088804 0 1.057095 0 0 0.09168 0.084809 0 1.059162 0 +H H6 1 0.46529573 0.15791705 0.81982764 1 0 0.079282 0 0.983854 0 0 0.086553 0 1.058213 0 0 0.088804 0 1.057149 0 0 0.091656 0.084807 0 1.05922 0 +H H7 1 0.84208198 0.53470236 0.68016369 1 0 0.079239 0 0.98398 0 0 0.086516 0 1.058332 0 0 0.088765 0 1.057268 0 0 0.091658 0.084773 0 1.059335 0 +H H8 1 0.90200334 0.36693424 0.27083450 1 0 0.094384 0 0.95773 0 0 0.103092 0 1.020087 0 0 0.105353 0 1.020825 0 0 0.097436 0.101519 0 1.019585 0 +H H9 1 0.63306717 0.09800103 0.22914993 1 0 0.094413 0 0.957511 0 0 0.103083 0 1.019934 0 0 0.105342 0 1.020675 0 0 0.097452 0.101542 0 1.01937 0 +H H10 1 0.09800022 0.63306470 0.72915312 1 0 0.094371 0 0.95756 0 0 0.103054 0 1.019966 0 0 0.105316 0 1.020703 0 0 0.097427 0.101502 0 1.019432 0 +H H11 1 0.36693533 0.90199896 0.77084967 1 0 0.094419 0 0.957547 0 0 0.103053 0 1.020014 0 0 0.105313 0 1.020755 0 0 0.097439 0.101513 0 1.019451 0 +H H12 1 0.30662908 0.18043247 0.99977717 1 0 0.086355 0 0.987751 0 0 0.096103 0 1.053949 0 0 0.09743 0 1.055647 0 0 0.098226 0.094922 0 1.05312 0 +H H13 1 0.81957196 0.69337535 0.50021744 1 0 0.086371 0 0.987717 0 0 0.096107 0 1.053925 0 0 0.097435 0 1.055622 0 0 0.098217 0.094929 0 1.053094 0 +H H14 1 0.69336947 0.81956851 0.00022296 1 0 0.086355 0 0.987818 0 0 0.096088 0 1.054031 0 0 0.097418 0 1.055725 0 0 0.098219 0.094903 0 1.053207 0 +H H15 1 0.18042280 0.30662560 0.49977398 1 0 0.086325 0 0.98785 0 0 0.096071 0 1.054049 0 0 0.097397 0 1.05575 0 0 0.09822 0.094902 0 1.053209 0 +H H16 1 0.37261149 0.02470948 0.47326755 1 0 0.080205 0 1.007219 0 0 0.088251 0 1.078453 0 0 0.089834 0 1.079392 0 0 0.090124 0.087222 0 1.077618 0 +H H17 1 0.97530536 0.62738451 0.02674702 1 0 0.080282 0 1.007282 0 0 0.088228 0 1.078574 0 0 0.089819 0 1.079503 0 0 0.090179 0.087183 0 1.077789 0 +H H18 1 0.62737704 0.97530308 0.52673744 1 0 0.080287 0 1.007228 0 0 0.088261 0 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4.003998 0 0 -0.089704 0 4.025543 0 0 -0.092561 -0.083135 0 3.989483 0 +C C105 1 0.79985585 0.56965830 0.03207668 1 0 -0.077739 0 3.75923 0 0 -0.085757 0 4.004074 0 0 -0.089701 0 4.025626 0 0 -0.092614 -0.083174 0 3.989555 0 +C C106 1 0.56965512 0.79984720 0.53207470 1 0 -0.077786 0 3.759289 0 0 -0.085799 0 4.00414 0 0 -0.089744 0 4.025694 0 0 -0.092582 -0.083213 0 3.989624 0 +C C107 1 0.20013902 0.43034276 0.96792924 1 0 -0.077932 0 3.759233 0 0 -0.085939 0 4.004077 0 0 -0.089889 0 4.025646 0 0 -0.092731 -0.08335 0 3.989537 0 +C C108 1 0.42015073 0.34528163 0.28481086 1 0 -0.065499 0 3.727334 0 0 -0.074752 0 3.971723 0 0 -0.078164 0 3.992872 0 0 -0.085551 -0.07219 0 3.957199 0 +C C109 1 0.65472456 0.57986548 0.21517507 1 0 -0.065392 0 3.72728 0 0 -0.07465 0 3.971615 0 0 -0.078062 0 3.992771 0 0 -0.085465 -0.07212 0 3.957071 0 +C C110 1 0.57985735 0.65472207 0.71517935 1 0 -0.065545 0 3.727295 0 0 -0.074823 0 3.97168 0 0 -0.078236 0 3.992835 0 0 -0.085531 -0.072292 0 3.957139 0 +C C111 1 0.34527198 0.42014031 0.78482628 1 0 -0.065464 0 3.727153 0 0 -0.074758 0 3.971475 0 0 -0.078171 0 3.992625 0 0 -0.085505 -0.072217 0 3.95694 0 +C C112 1 0.97544365 0.13339687 0.09553532 1 0 -0.067426 0 3.766146 0 0 -0.077546 0 4.006907 0 0 -0.08099 0 4.030387 0 0 -0.092266 -0.075363 0 3.991038 0 +C C113 1 0.86659910 0.02455972 0.40446238 1 0 -0.067487 0 3.766174 0 0 -0.077653 0 4.006953 0 0 -0.081101 0 4.03044 0 0 -0.092308 -0.075459 0 3.991073 0 +C C114 1 0.02455965 0.86659924 0.90445713 1 0 -0.067532 0 3.766208 0 0 -0.077725 0 4.007008 0 0 -0.081169 0 4.030491 0 0 -0.09233 -0.075542 0 3.991138 0 +C C115 1 0.13340159 0.97544034 0.59554524 1 0 -0.067467 0 3.76638 0 0 -0.077693 0 4.007166 0 0 -0.081138 0 4.030651 0 0 -0.09232 -0.075511 0 3.991299 0 +Cl Cl116 1 0.29537051 0.64312434 0.45742427 1 0 -0.433457 0 1.113899 0 0 -0.359011 0 1.409217 0 0 -0.378078 0 1.391856 0 0 -0.295437 -0.344667 0 1.421017 0 +Cl Cl117 1 0.35688241 0.70462661 0.04257564 1 0 -0.433487 0 1.113744 0 0 -0.359051 0 1.40905 0 0 -0.378117 0 1.391687 0 0 -0.295455 -0.34471 0 1.420851 0 +Cl Cl118 1 0.70462212 0.35688246 0.54258102 1 0 -0.433486 0 1.113864 0 0 -0.359044 0 1.40917 0 0 -0.378113 0 1.391809 0 0 -0.295451 -0.344702 0 1.42097 0 +Cl Cl119 1 0.64312188 0.29536955 0.95742433 1 0 -0.433463 0 1.113903 0 0 -0.359005 0 1.409196 0 0 -0.378071 0 1.391831 0 0 -0.295435 -0.344666 0 1.421 0 diff --git a/qmof_database/relaxed_structures/qmof-bb65d94.cif b/qmof_database/relaxed_structures/qmof-bb65d94.cif new file mode 100644 index 0000000000000000000000000000000000000000..8037b5594b3fb1488c880e4d99de31fb980ce577 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-bb65d94.cif @@ -0,0 +1,156 @@ +# generated using pymatgen +data_ZnH24C21(NO)4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.99295017 +_cell_length_b 11.24460050 +_cell_length_c 11.72740000 +_cell_angle_alpha 117.87247973 +_cell_angle_beta 92.97037086 +_cell_angle_gamma 102.77200704 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH24C21(NO)4 +_chemical_formula_sum 'Zn2 H48 C42 N8 O8' +_cell_volume 1117.51942642 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_hle17_bader_spin_density + _atom_site_hle17_ddec_charge + _atom_site_hle17_ddec_spin_density + _atom_site_hle17_ddec_sum_bond_order + _atom_site_hle17_magmom + _atom_site_hse06_10hf_bader_spin_density + _atom_site_hse06_10hf_ddec_charge + _atom_site_hse06_10hf_ddec_spin_density + _atom_site_hse06_10hf_ddec_sum_bond_order + _atom_site_hse06_10hf_magmom + _atom_site_hse06_bader_spin_density + _atom_site_hse06_ddec_charge + _atom_site_hse06_ddec_spin_density + _atom_site_hse06_ddec_sum_bond_order + _atom_site_hse06_magmom + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.26320263 0.35040956 0.16984206 1 0 0.987318 0 1.910713 0 0 0.791483 0 2.399695 0 0 0.837236 0 2.34527 0 1.248542 0 0.688304 0.759597 0 2.43726 0 +Zn Zn1 1 0.73679523 0.64959216 0.83015606 1 0 0.98728 0 1.910732 0 0 0.791432 0 2.399726 0 0 0.837174 0 2.345295 0 1.248532 0 0.688297 0.759547 0 2.437289 0 +H H2 1 0.10279465 0.72213619 0.41568848 1 0 0.08351 0 0.955204 0 0 0.100678 0 1.015678 0 0 0.101754 0 1.016978 0 0.015999 0 0.090124 0.099898 0 1.014948 0 +H H3 1 0.89720264 0.27786343 0.58431038 1 0 0.083495 0 0.955213 0 0 0.10066 0 1.015695 0 0 0.101735 0 1.016994 0 0.015981 0 0.090117 0.09988 0 1.014964 0 +H H4 1 0.93001751 0.61553930 0.38030643 1 0 0.084239 0 0.951938 0 0 0.099501 0 1.013538 0 0 0.100943 0 1.013547 0 0.029859 0 0.08866 0.098363 0 1.013678 0 +H H5 1 0.06997907 0.38446137 0.61969201 1 0 0.084255 0 0.951934 0 0 0.099534 0 1.013513 0 0 0.10097 0 1.013528 0 0.029846 0 0.088675 0.098395 0 1.013654 0 +H H6 1 0.95414090 0.75973614 0.26825019 1 0 0.054452 0 0.964794 0 0 0.070573 0 1.032063 0 0 0.070798 0 1.034489 0 0.003124 0 0.078569 0.070277 0 1.030398 0 +H H7 1 0.04586068 0.24026453 0.73174762 1 0 0.054438 0 0.964818 0 0 0.070572 0 1.032088 0 0 0.070798 0 1.034514 0 0.003117 0 0.078575 0.070277 0 1.030422 0 +H H8 1 0.08938277 0.69119685 0.19469743 1 0 0.062042 0 0.941541 0 0 0.077187 0 1.009345 0 0 0.078352 0 1.009311 0 0.028463 0 0.084853 0.076333 0 1.009351 0 +H H9 1 0.91061823 0.30880173 0.80530112 1 0 0.06205 0 0.941547 0 0 0.077195 0 1.009363 0 0 0.07836 0 1.009331 0 0.028478 0 0.084858 0.076343 0 1.009369 0 +H H10 1 0.87257214 0.57405923 0.03237305 1 0 0.065719 0 0.946736 0 0 0.084058 0 1.009235 0 0 0.084744 0 1.010112 0 0.008289 0 0.086232 0.083431 0 1.008899 0 +H H11 1 0.12742544 0.42594144 0.96762543 1 0 0.065701 0 0.946744 0 0 0.084066 0 1.009236 0 0 0.084752 0 1.010115 0 0.008555 0 0.086241 0.083439 0 1.008901 0 +H H12 1 0.92425239 0.45269172 0.06623081 1 0 0.058317 0 0.948403 0 0 0.077428 0 1.011353 0 0 0.077436 0 1.012887 0 0.009766 0 0.085874 0.077299 0 1.010431 0 +H H13 1 0.07574618 0.54730895 0.93376601 1 0 0.058286 0 0.948393 0 0 0.077397 0 1.011362 0 0 0.077405 0 1.012896 0 0.009753 0 0.085844 0.077268 0 1.010439 0 +H H14 1 0.69892348 0.59605389 0.18444286 1 0 0.058161 0 0.928732 0 0 0.078256 0 0.987205 0 0 0.079533 0 0.986951 0 0.016134 0 0.084929 0.077237 0 0.987613 0 +H H15 1 0.30107768 0.40394888 0.81555928 1 0 0.058192 0 0.928733 0 0 0.078283 0 0.987194 0 0 0.079561 0 0.986938 0 0.016166 0 0.084932 0.077264 0 0.987603 0 +H H16 1 0.75206258 0.47324848 0.21733336 1 0 0.049883 0 0.939804 0 0 0.072035 0 0.996886 0 0 0.07239 0 0.997661 0 -0.004958 0 0.08269 0.07168 0 0.996518 0 +H H17 1 0.24794059 0.52675428 0.78266717 1 0 0.049893 0 0.939805 0 0 0.072029 0 0.99689 0 0 0.072387 0 0.997661 0 -0.005118 0 0.082681 0.071676 0 0.996522 0 +H H18 1 0.61173606 0.42111145 0.95324627 1 0 0.114192 0 0.940837 0 0 0.127314 0 1.002143 0 0 0.130478 0 1.000424 0 0.084764 0 0.097824 0.125037 0 1.003436 0 +H H19 1 0.38826439 0.57889236 0.04675631 1 0 0.114218 0 0.940852 0 0 0.127324 0 1.002163 0 0 0.130489 0 1.000446 0 0.084775 0 0.097811 0.125042 0 1.003459 0 +H H20 1 0.68175882 0.29647437 0.97132478 1 0 0.086087 0 0.931465 0 0 0.101621 0 0.989813 0 0 0.103609 0 0.989038 0 0.031436 0 0.088584 0.100273 0 0.990339 0 +H H21 1 0.31824033 0.70352839 0.02867642 1 0 0.086105 0 0.931464 0 0 0.101627 0 0.989805 0 0 0.103619 0 0.989031 0 0.031386 0 0.088573 0.100278 0 0.990328 0 +H H22 1 0.92915611 0.21763523 0.07466904 1 0 0.117265 0 0.954504 0 0 0.128567 0 1.009236 0 0 0.131184 0 1.00803 0 0.143408 0 0.122226 0.126559 0 1.01041 0 +H H23 1 0.07084247 0.78236543 0.92532949 1 0 0.11721 0 0.954389 0 0 0.128544 0 1.009088 0 0 0.131165 0 1.007879 0 0.143243 0 0.122186 0.126536 0 1.010263 0 +H H24 1 0.82243391 0.98492425 0.82476585 1 0 0.113869 0 0.951231 0 0 0.125251 0 1.009578 0 0 0.127453 0 1.00915 0 0.11714 0 0.124061 0.123525 0 1.01021 0 +H H25 1 0.17756480 0.01507328 0.17523724 1 0 0.113947 0 0.951145 0 0 0.125324 0 1.009485 0 0 0.127528 0 1.009056 0 0.117178 0 0.124063 0.12359 0 1.010129 0 +H H26 1 0.26522923 0.09592422 0.89275105 1 0 0.112987 0 0.957795 0 0 0.121229 0 1.020112 0 0 0.124349 0 1.016221 0 0.184283 0 0.136066 0.118908 0 1.02297 0 +H H27 1 0.73476919 0.90407226 0.10725327 1 0 0.112997 0 0.957728 0 0 0.121236 0 1.020047 0 0 0.124356 0 1.016156 0 0.184267 0 0.136077 0.118903 0 1.02292 0 +H H28 1 0.95545673 0.80623574 0.66357188 1 0 0.101575 0 0.933019 0 0 0.114175 0 0.99933 0 0 0.115494 0 0.998187 0 0.110456 0 0.116708 0.113023 0 1.000354 0 +H H29 1 0.04454641 0.19375969 0.33643047 1 0 0.101649 0 0.932867 0 0 0.114231 0 0.999253 0 0 0.115554 0 0.99811 0 0.110503 0 0.116705 0.11308 0 1.000279 0 +H H30 1 0.13739102 0.87253703 0.68436174 1 0 0.088179 0 0.906838 0 0 0.106079 0 0.963079 0 0 0.107039 0 0.961872 0 0.071651 0 0.119005 0.105226 0 0.964175 0 +H H31 1 0.86261370 0.12746050 0.31564675 1 0 0.088156 0 0.906817 0 0 0.106041 0 0.963136 0 0 0.107 0 0.961935 0 0.071776 0 0.118981 0.105189 0 0.964229 0 +H H32 1 0.23939203 0.02117988 0.59151603 1 0 0.084907 0 0.972231 0 0 0.09433 0 1.03674 0 0 0.095832 0 1.038078 0 0.076653 0 0.096736 0.092464 0 1.037414 0 +H H33 1 0.76061728 0.97881974 0.40849188 1 0 0.084955 0 0.972259 0 0 0.094303 0 1.03683 0 0 0.095803 0 1.038169 0 0.076826 0 0.096752 0.09244 0 1.037504 0 +H H34 1 0.79372563 0.88999807 0.56145307 1 0 0.083381 0 0.978866 0 0 0.091677 0 1.045906 0 0 0.093399 0 1.04712 0 0.051108 0 0.09519 0.089999 0 1.046213 0 +H H35 1 0.20628210 0.10999946 0.43855213 1 0 0.083392 0 0.978836 0 0 0.091705 0 1.045859 0 0 0.093429 0 1.04707 0 0.051094 0 0.095203 0.090033 0 1.046176 0 +H H36 1 0.21439635 0.42923194 0.46896964 1 0 0.116218 0 0.949574 0 0 0.126906 0 1.006284 0 0 0.129558 0 1.004899 0 0.146918 0 0.123843 0.124853 0 1.007475 0 +H H37 1 0.78560194 0.57076768 0.53102585 1 0 0.116173 0 0.949539 0 0 0.126852 0 1.006273 0 0 0.129509 0 1.004883 0 0.146991 0 0.123819 0.124798 0 1.007468 0 +H H38 1 0.40876505 0.40095056 0.62958216 1 0 0.130299 0 0.94937 0 0 0.137202 0 1.014138 0 0 0.140197 0 1.01268 0 0.123546 0 0.129306 0.13491 0 1.015375 0 +H H39 1 0.59123095 0.59904802 0.37041362 1 0 0.130277 0 0.949392 0 0 0.137189 0 1.014154 0 0 0.140184 0 1.012699 0 0.123481 0 0.12932 0.134921 0 1.015365 0 +H H40 1 0.48681892 0.22252491 0.23914788 1 0 0.114582 0 0.939409 0 0 0.123887 0 1.000022 0 0 0.127127 0 0.996039 0 0.161971 0 0.140103 0.121523 0 1.002794 0 +H H41 1 0.51317908 0.77747366 0.76084798 1 0 0.114582 0 0.939467 0 0 0.123903 0 1.000056 0 0 0.127144 0 0.996072 0 0.161996 0 0.140095 0.121538 0 1.002829 0 +H H42 1 0.65125461 0.34317715 0.58325976 1 0 0.107283 0 0.958411 0 0 0.11812 0 1.022939 0 0 0.120259 0 1.021445 0 0.185866 0 0.117934 0.116497 0 1.024076 0 +H H43 1 0.34874067 0.65682248 0.41673815 1 0 0.107316 0 0.958394 0 0 0.118175 0 1.022911 0 0 0.120323 0 1.021422 0 0.185859 0 0.117963 0.116543 0 1.024048 0 +H H44 1 0.66525804 0.24595642 0.41612560 1 0 0.086829 0 0.90505 0 0 0.105398 0 0.960005 0 0 0.106222 0 0.959149 0 0.060493 0 0.118529 0.104798 0 0.960578 0 +H H45 1 0.33474241 0.75404740 0.58387443 1 0 0.086823 0 0.905058 0 0 0.105406 0 0.960027 0 0 0.106234 0 0.959174 0 0.06049 0 0.11851 0.104795 0 0.960597 0 +H H46 1 0.61861053 0.22566671 0.70144829 1 0 0.11235 0 0.943274 0 0 0.123644 0 1.000769 0 0 0.126794 0 0.999283 0 0.090711 0 0.111077 0.121401 0 1.001775 0 +H H47 1 0.38139048 0.77433187 0.29854856 1 0 0.112348 0 0.943315 0 0 0.123646 0 1.000805 0 0 0.126796 0 0.999321 0 0.090631 0 0.111079 0.121402 0 1.001812 0 +H H48 1 0.46183152 0.99184667 0.28479278 1 0 0.094803 0 0.94512 0 0 0.107472 0 1.002604 0 0 0.110417 0 1.001025 0 0.061504 0 0.103768 0.105324 0 1.004091 0 +H H49 1 0.53816777 0.00815296 0.71520531 1 0 0.094815 0 0.945157 0 0 0.107506 0 1.002614 0 0 0.110447 0 1.001031 0 0.061548 0 0.103783 0.105356 0 1.004103 0 +C C50 1 0.07796736 0.50467166 0.29044949 1 0 0.686197 0 3.862027 0 0 0.642586 0 4.159764 0 0 0.674796 0 4.153487 0 1.55304 0 0.196745 0.620665 0 4.163351 0 +C C51 1 0.92203121 0.49532901 0.70955075 1 0 0.686132 0 3.861988 0 0 0.642528 0 4.159715 0 0 0.674741 0 4.153439 0 1.55311 0 0.196774 0.620607 0 4.163299 0 +C C52 1 0.02246388 0.63196460 0.33724640 1 0 -0.260894 0 3.686795 0 0 -0.296645 0 3.933096 0 0 -0.302833 0 3.943601 0 -0.028605 0 -0.171995 -0.292211 0 3.925645 0 +C C53 1 0.97753499 0.36803712 0.66275176 1 0 -0.26091 0 3.68678 0 0 -0.296661 0 3.933097 0 0 -0.302844 0 3.943601 0 -0.028555 0 -0.172015 -0.292227 0 3.925646 0 +C C54 1 0.99122092 0.66536606 0.22731410 1 0 -0.084976 0 3.689944 0 0 -0.1268 0 3.95146 0 0 -0.127385 0 3.965928 0 0.006231 0 -0.16967 -0.126151 0 3.941336 0 +C C55 1 0.00877937 0.33463356 0.77268403 1 0 -0.084971 0 3.689827 0 0 -0.126837 0 3.95144 0 0 -0.127421 0 3.965905 0 0.006237 0 -0.169694 -0.126188 0 3.941313 0 +C C56 1 0.88415578 0.54541654 0.10943671 1 0 -0.114286 0 3.684702 0 0 -0.14937 0 3.940933 0 0 -0.15081 0 3.956371 0 0.012894 0 -0.16982 -0.148156 0 3.930237 0 +C C57 1 0.11584338 0.45458622 0.89056193 1 0 -0.114182 0 3.684671 0 0 -0.149308 0 3.940944 0 0 -0.150747 0 3.95638 0 0.012681 0 -0.169784 -0.148096 0 3.930254 0 +C C58 1 0.74127209 0.50488007 0.14211266 1 0 -0.071761 0 3.692227 0 0 -0.113205 0 3.952047 0 0 -0.113577 0 3.96712 0 -0.004523 0 -0.166549 -0.112768 0 3.941593 0 +C C59 1 0.25872778 0.49512165 0.85788811 1 0 -0.071864 0 3.692336 0 0 -0.11327 0 3.952105 0 0 -0.11364 0 3.96718 0 -0.004364 0 -0.166556 -0.112833 0 3.941643 0 +C C60 1 0.63671379 0.38442262 0.02187566 1 0 -0.269749 0 3.682807 0 0 -0.304772 0 3.931792 0 0 -0.31133 0 3.9409 0 -0.047232 0 -0.171752 -0.300221 0 3.925325 0 +C C61 1 0.36328666 0.61558119 0.97812607 1 0 -0.269796 0 3.682832 0 0 -0.304763 0 3.931729 0 0 -0.311333 0 3.940857 0 -0.047199 0 -0.171705 -0.300201 0 3.925252 0 +C C62 1 0.50289618 0.33182061 0.05996263 1 0 0.684453 0 3.87242 0 0 0.642389 0 4.167882 0 0 0.674711 0 4.16252 0 1.537639 0 0.194958 0.620479 0 4.17072 0 +C C63 1 0.49710298 0.66818216 0.94003771 1 0 0.684532 0 3.872222 0 0 0.642445 0 4.167704 0 0 0.674768 0 4.162342 0 1.53762 0 0.194989 0.620533 0 4.17054 0 +C C64 1 0.98157155 0.15831606 0.99762867 1 0 0.00998 0 3.72844 0 0 -0.027145 0 3.995855 0 0 -0.025006 0 4.01561 0 0.346076 0 0.003596 -0.028541 0 3.982759 0 +C C65 1 0.01842532 0.84168565 0.00237196 1 0 0.010085 0 3.728305 0 0 -0.027071 0 3.995724 0 0 -0.024936 0 4.015479 0 0.346329 0 0.003649 -0.028464 0 3.982628 0 +C C66 1 0.92846051 0.04451294 0.87517482 1 0 -0.055407 0 3.66628 0 0 -0.095189 0 3.925462 0 0 -0.094299 0 3.945603 0 0.38147 0 0.005077 -0.095559 0 3.9118 0 +C C67 1 0.07153677 0.95548668 0.12482744 1 0 -0.055518 0 3.666379 0 0 -0.095298 0 3.925552 0 0 -0.094409 0 3.945695 0 0.381451 0 0.005072 -0.095664 0 3.911897 0 +C C68 1 0.15920456 0.09917702 0.90667544 1 0 0.157431 0 3.650649 0 0 0.095154 0 3.910594 0 0 0.10869 0 3.923862 0 0.979246 0 0.145198 0.086527 0 3.901382 0 +C C69 1 0.84079415 0.90082051 0.09332680 1 0 0.157457 0 3.650638 0 0 0.095183 0 3.910558 0 0 0.108719 0 3.923824 0 0.979223 0 0.145185 0.086568 0 3.901351 0 +C C70 1 0.03845176 0.89977219 0.68514615 1 0 -0.039368 0 3.634842 0 0 -0.109705 0 3.888427 0 0 -0.104253 0 3.896979 0 0.292767 0 -0.041704 -0.113054 0 3.882348 0 +C C71 1 0.96155239 0.10022324 0.31485881 1 0 -0.039313 0 3.634665 0 0 -0.109775 0 3.888556 0 0 -0.10433 0 3.897116 0 0.292883 0 -0.041692 -0.113127 0 3.88248 0 +C C72 1 0.01864346 0.94969007 0.58777899 1 0 0.061546 0 3.758953 0 0 0.079859 0 4.000732 0 0 0.078901 0 4.024217 0 -0.008754 0 -0.010895 0.080732 0 3.984109 0 +C C73 1 0.98136198 0.05030641 0.41222393 1 0 0.061492 0 3.759062 0 0 0.079808 0 4.000915 0 0 0.078847 0 4.024404 0 -0.008553 0 -0.010896 0.080686 0 3.984295 0 +C C74 1 0.13388055 0.01162359 0.55177120 1 0 -0.109165 0 3.747197 0 0 -0.127608 0 3.992807 0 0 -0.129822 0 4.014209 0 -0.035262 0 -0.087816 -0.12565 0 3.978929 0 +C C75 1 0.86612818 0.98837394 0.44823320 1 0 -0.109237 0 3.747264 0 0 -0.127591 0 3.992881 0 0 -0.129801 0 4.014282 0 -0.035632 0 -0.087853 -0.125645 0 3.979005 0 +C C76 1 0.88467654 0.93864666 0.53512825 1 0 -0.100877 0 3.739829 0 0 -0.119058 0 3.98498 0 0 -0.121621 0 4.007231 0 -0.063596 0 -0.086605 -0.117437 0 3.970472 0 +C C77 1 0.11532989 0.06134982 0.46487642 1 0 -0.100849 0 3.739866 0 0 -0.119011 0 3.985004 0 0 -0.121589 0 4.007286 0 -0.063809 0 -0.086558 -0.117392 0 3.970477 0 +C C78 1 0.29964990 0.38150180 0.44606207 1 0 -0.00524 0 3.739354 0 0 -0.041858 0 4.01265 0 0 -0.039881 0 4.031338 0 0.348923 0 -0.001581 -0.043155 0 3.999915 0 +C C79 1 0.70034838 0.61849782 0.55393342 1 0 -0.005132 0 3.739193 0 0 -0.041745 0 4.012488 0 0 -0.039777 0 4.031179 0 0.348801 0 -0.001526 -0.043044 0 3.999757 0 +C C80 1 0.39350269 0.36718465 0.52554225 1 0 -0.056798 0 3.643271 0 0 -0.097222 0 3.906058 0 0 -0.095754 0 3.924716 0 0.338182 0 0.00711 -0.098126 0 3.893296 0 +C C81 1 0.60649560 0.63281498 0.47445410 1 0 -0.056787 0 3.643329 0 0 -0.097218 0 3.906107 0 0 -0.095748 0 3.924767 0 0.338211 0 0.007073 -0.098142 0 3.89333 0 +C C82 1 0.43716989 0.27238624 0.32286522 1 0 0.143729 0 3.665098 0 0 0.081065 0 3.931483 0 0 0.094045 0 3.944705 0 0.977975 0 0.140916 0.073022 0 3.921782 0 +C C83 1 0.56282839 0.72761338 0.67713197 1 0 0.143665 0 3.665 0 0 0.080986 0 3.931389 0 0 0.093968 0 3.944607 0 0.977985 0 0.140877 0.072944 0 3.92169 0 +C C84 1 0.59423607 0.25716739 0.48676596 1 0 -0.055357 0 3.649761 0 0 -0.123343 0 3.903253 0 0 -0.119089 0 3.913175 0 0.221596 0 -0.047414 -0.125907 0 3.89611 0 +C C85 1 0.40576209 0.74283538 0.51323350 1 0 -0.055388 0 3.649751 0 0 -0.123455 0 3.903367 0 0 -0.119233 0 3.913331 0 0.221571 0 -0.047407 -0.125974 0 3.896163 0 +C C86 1 0.54477034 0.12349032 0.49285314 1 0 0.063034 0 3.756501 0 0 0.079222 0 4.003292 0 0 0.078275 0 4.028179 0 0.002721 0 -0.01507 0.079996 0 3.986826 0 +C C87 1 0.45522966 0.87650825 0.50714366 1 0 0.063034 0 3.756419 0 0 0.079227 0 4.003253 0 0 0.078287 0 4.02814 0 0.002417 0 -0.015133 0.07999 0 3.986775 0 +C C88 1 0.56621602 0.12659232 0.61338047 1 0 -0.105549 0 3.725152 0 0 -0.121829 0 3.966156 0 0 -0.124449 0 3.987763 0 -0.008147 0 -0.083883 -0.119741 0 3.951937 0 +C C89 1 0.43378298 0.87340626 0.38661544 1 0 -0.105535 0 3.725065 0 0 -0.12181 0 3.966053 0 0 -0.124427 0 3.987654 0 -0.007564 0 -0.083871 -0.119721 0 3.951839 0 +C C90 1 0.47835716 0.99614359 0.37966002 1 0 -0.119586 0 3.759386 0 0 -0.14003 0 4.009014 0 0 -0.14249 0 4.030608 0 -0.113215 0 -0.091652 -0.138785 0 3.995639 0 +C C91 1 0.52164184 0.00385498 0.62033674 1 0 -0.119581 0 3.759386 0 0 -0.140038 0 4.009009 0 0 -0.142491 0 4.030596 0 -0.113424 0 -0.091615 -0.138792 0 3.995635 0 +N N92 1 0.12563616 0.19101062 0.01588108 1 0 -0.386161 0 3.344568 0 0 -0.303498 0 3.652703 0 0 -0.32379 0 3.664878 0 -1.264031 0 -0.360865 -0.289995 0 3.644563 0 +N N93 1 0.87436213 0.80898900 0.98411952 1 0 -0.386183 0 3.344663 0 0 -0.303502 0 3.652795 0 0 -0.323789 0 3.664964 0 -1.264077 0 -0.360872 -0.290004 0 3.644654 0 +N N94 1 0.04209427 0.00851950 0.81946074 1 0 -0.054347 0 3.577064 0 0 0.040424 0 3.795977 0 0 0.02546 0 3.82278 0 -1.236178 0 -0.23661 0.050378 0 3.7773 0 +N N95 1 0.95790616 0.99147698 0.18054281 1 0 -0.0544 0 3.577238 0 0 0.040453 0 3.796127 0 0 0.02549 0 3.822931 0 -1.236319 0 -0.236568 0.050408 0 3.777446 0 +N N96 1 0.32813154 0.32198784 0.32006049 1 0 -0.389062 0 3.328098 0 0 -0.311367 0 3.638495 0 0 -0.330236 0 3.649769 0 -1.22924 0 -0.360087 -0.298231 0 3.630244 0 +N N97 1 0.67186775 0.67801178 0.67993675 1 0 -0.389046 0 3.327814 0 0 -0.311343 0 3.638203 0 0 -0.330207 0 3.649472 0 -1.229152 0 -0.360076 -0.298206 0 3.629951 0 +N N98 1 0.47941988 0.29814476 0.44585144 1 0 -0.057695 0 3.595333 0 0 0.03713 0 3.813677 0 0 0.021943 0 3.841739 0 -1.235901 0 -0.239677 0.047224 0 3.794182 0 +N N99 1 0.52057783 0.70185277 0.55414479 1 0 -0.057668 0 3.595146 0 0 0.03717 0 3.813529 0 0 0.021989 0 3.841597 0 -1.235927 0 -0.239639 0.047252 0 3.794027 0 +O O100 1 0.19286541 0.51733204 0.24365584 1 0 -0.669194 0 2.029573 0 0 -0.586995 0 2.29871 0 0 -0.615144 0 2.283087 0 -1.185295 0 -0.344699 -0.567288 0 2.308786 0 +O O101 1 0.80713217 0.48266863 0.75634180 1 0 -0.669155 0 2.02955 0 0 -0.586936 0 2.298653 0 0 -0.615089 0 2.283033 0 -1.185311 0 -0.344683 -0.567236 0 2.308747 0 +O O102 1 0.01756626 0.39877539 0.29736367 1 0 -0.645063 0 1.860935 0 0 -0.602581 0 2.077348 0 0 -0.623492 0 2.067338 0 -1.204061 0 -0.34701 -0.587991 0 2.083771 0 +O O103 1 0.98243490 0.60122738 0.70264018 1 0 -0.645044 0 1.860912 0 0 -0.602569 0 2.077326 0 0 -0.62348 0 2.067316 0 -1.204084 0 -0.347039 -0.587978 0 2.08375 0 +O O104 1 0.43952197 0.42608805 0.12511675 1 0 -0.663297 0 2.002216 0 0 -0.586008 0 2.267632 0 0 -0.614872 0 2.253389 0 -1.186552 0 -0.343946 -0.565847 0 2.276816 0 +O O105 1 0.56047719 0.57391471 0.87488360 1 0 -0.66329 0 2.002134 0 0 -0.586009 0 2.267554 0 0 -0.61487 0 2.253312 0 -1.186481 0 -0.34397 -0.565849 0 2.276735 0 +O O106 1 0.45985345 0.20583675 0.03179658 1 0 -0.661021 0 1.875625 0 0 -0.617698 0 2.086887 0 0 -0.639306 0 2.075802 0 -1.20532 0 -0.355545 -0.602669 0 2.094294 0 +O O107 1 0.54014571 0.79416601 0.96820292 1 0 -0.661071 0 1.87556 0 0 -0.617743 0 2.086831 0 0 -0.639349 0 2.075742 0 -1.205399 0 -0.355557 -0.60271 0 2.094235 0 diff --git a/qmof_database/relaxed_structures/qmof-bc155dc.cif b/qmof_database/relaxed_structures/qmof-bc155dc.cif new file mode 100644 index 0000000000000000000000000000000000000000..ccd8d095979b21426b5e8ded2a642e6371a83402 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-bc155dc.cif @@ -0,0 +1,77 @@ +# generated using pymatgen +data_MnP2H6(CO3)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 5.46453303 +_cell_length_b 7.69063354 +_cell_length_c 8.06026575 +_cell_angle_alpha 83.71976716 +_cell_angle_beta 75.98256463 +_cell_angle_gamma 80.28402328 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnP2H6(CO3)2 +_chemical_formula_sum 'Mn2 P4 H12 C4 O12' +_cell_volume 323.10507729 +_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 0.20076257 0.79560470 0.99339379 1 1.38224 4.797426 1.568461 4.706 1.222305 4.732649 2.04811 4.58 1.277786 4.766029 1.977764 4.629 0.630708 1.177902 4.701061 2.099636 4.535 +Mn Mn1 1 0.79923818 0.20438582 0.00661880 1 1.382278 4.797404 1.568443 4.706 1.222299 4.732652 2.048098 4.58 1.277797 4.766027 1.977745 4.629 0.63069 1.17792 4.70106 2.099622 4.535 +P P2 1 0.36287839 0.40966504 0.77425960 1 1.558624 0.011458 4.653483 0.011 1.398781 0.018653 5.148717 0.015 1.44911 0.014292 5.111887 0.012 0.394004 1.362973 0.022796 5.17366 0.017 +P P3 1 0.63713169 0.59034387 0.22573451 1 1.558685 0.011457 4.653806 0.011 1.398866 0.018657 5.149096 0.015 1.449186 0.014292 5.112261 0.012 0.393997 1.363099 0.022798 5.174041 0.017 +P P4 1 0.24607104 0.08767664 0.25519497 1 1.53379 0.007699 4.690113 0.006 1.37245 0.014789 5.191026 0.01 1.422265 0.011197 5.153905 0.008 0.381822 1.337287 0.018163 5.216098 0.011 +P P5 1 0.75391888 0.91232049 0.74481248 1 1.533534 0.007709 4.690225 0.006 1.372211 0.014783 5.191236 0.01 1.422052 0.011197 5.1541 0.008 0.381726 1.337045 0.018161 5.216293 0.011 +H H6 1 0.21833483 0.47938650 0.51691811 1 0.139767 5.1e-05 0.931859 0.0 0.154715 0.000264 0.98639 0.0 0.157136 0.000151 0.985747 0.0 0.112443 0.1529 0.000385 0.987053 0.001 +H H7 1 0.78168687 0.52062106 0.48307669 1 0.139836 5.4e-05 0.931726 0.0 0.154834 0.000264 0.986283 0.0 0.157264 0.000151 0.985641 0.0 0.112455 0.153018 0.000385 0.98695 0.001 +H H8 1 0.47198152 0.30458124 0.49398055 1 0.129558 -0.000153 0.948113 0.0 0.144475 6e-06 1.005673 0.0 0.14609 -7e-05 1.00632 0.0 0.109896 0.143239 9e-05 1.005428 0.0 +H H9 1 0.52803559 0.69543032 0.50601706 1 0.129467 -0.000145 0.948119 0.0 0.144459 6e-06 1.005694 0.0 0.146074 -7e-05 1.006344 0.0 0.109867 0.143223 9e-05 1.005448 0.0 +H H10 1 0.29366015 0.13520391 0.81530132 1 0.436081 -0.000906 0.866931 0.0 0.401479 -0.000526 0.942928 0.001 0.412931 -0.000695 0.926557 0.001 0.317933 0.393439 -0.000362 0.954372 0.001 +H H11 1 0.70634266 0.86480371 0.18469539 1 0.436264 -0.000907 0.866841 0.0 0.401663 -0.000526 0.942698 0.001 0.413104 -0.000695 0.926342 0.001 0.317995 0.393624 -0.000362 0.95414 0.001 +H H12 1 0.26142134 0.98664449 0.54696333 1 0.136999 -0.000508 0.946882 0.0 0.149574 -0.000439 1.005553 0.0 0.152012 -0.000507 1.005243 0.0 0.108107 0.147728 -0.00036 1.006007 0.0 +H H13 1 0.73856508 0.01333277 0.45303698 1 0.136886 -0.000515 0.946844 0.0 0.149589 -0.000439 1.00543 0.0 0.152035 -0.000507 1.005115 0.0 0.108126 0.147742 -0.00036 1.005887 0.0 +H H14 1 0.17181020 0.82958880 0.43447783 1 0.135091 -0.000524 0.953709 0.0 0.150395 -0.000455 1.008665 0.0 0.152435 -0.000483 1.009005 0.0 0.112553 0.148848 -0.000418 1.008617 0.0 +H H15 1 0.82818156 0.17038969 0.56551029 1 0.134925 -0.000521 0.953525 0.0 0.150244 -0.000455 1.008599 0.0 0.152281 -0.000483 1.008947 0.0 0.112487 0.148699 -0.000418 1.008547 0.0 +H H16 1 0.02459190 0.35118638 0.22887597 1 0.433156 -0.000519 0.876887 0.0 0.399201 -0.000196 0.945187 0.0 0.410637 -0.000335 0.928889 0.0 0.316039 0.391232 -6.1e-05 0.956501 0.0 +H H17 1 0.97540021 0.64880946 0.77113746 1 0.433096 -0.000518 0.87693 0.0 0.399156 -0.000196 0.945207 0.0 0.410604 -0.000335 0.928891 0.0 0.316024 0.391172 -6.1e-05 0.956542 0.0 +C C18 1 0.40801798 0.43592878 0.54371649 1 -0.404528 0.00297 3.716399 0.003 -0.425969 0.003863 3.965541 0.004 -0.433916 0.002913 3.974053 0.003 -0.164625 -0.420396 0.004875 3.960004 0.004 +C C19 1 0.59201093 0.56408929 0.45626851 1 -0.40438 0.002929 3.716208 0.003 -0.42627 0.003864 3.965712 0.004 -0.434249 0.00292 3.97427 0.003 -0.164664 -0.42068 0.004874 3.960148 0.004 +C C20 1 0.14111406 0.96987845 0.46013645 1 -0.407186 0.001588 3.687166 0.002 -0.426253 0.002399 3.932924 0.003 -0.434555 0.00164 3.941011 0.002 -0.164963 -0.420465 0.003216 3.927748 0.003 +C C21 1 0.85887396 0.03010011 0.53986097 1 -0.406671 0.001604 3.68663 0.002 -0.425943 0.002398 3.932423 0.003 -0.434267 0.001642 3.940528 0.002 -0.16487 -0.420152 0.003215 3.927241 0.003 +O O22 1 0.20555216 0.57968442 0.84813191 1 -0.870589 0.034284 2.028209 0.018 -0.774839 0.042519 2.308759 0.022 -0.805767 0.038409 2.284957 0.019 -0.348403 -0.751819 0.046344 2.324555 0.025 +O O23 1 0.79446144 0.42032581 0.15186395 1 -0.870712 0.034286 2.028237 0.018 -0.774784 0.04251 2.308565 0.022 -0.80574 0.038397 2.284849 0.019 -0.348424 -0.751877 0.04634 2.324446 0.025 +O O24 1 0.61067971 0.34495911 0.82841783 1 -0.876673 0.039784 1.981107 0.023 -0.788313 0.048395 2.276716 0.027 -0.818835 0.042939 2.251732 0.023 -0.357938 -0.76524 0.053592 2.293286 0.032 +O O25 1 0.38932770 0.65504455 0.17158226 1 -0.876708 0.0398 1.981284 0.023 -0.788406 0.048401 2.27694 0.027 -0.818932 0.042949 2.251971 0.023 -0.35794 -0.765334 0.053601 2.293509 0.032 +O O26 1 0.18291522 0.25753495 0.82565978 1 -0.783588 0.020777 2.083105 0.011 -0.699274 0.028594 2.339809 0.017 -0.724025 0.025733 2.312428 0.015 -0.36934 -0.681248 0.031221 2.358595 0.019 +O O27 1 0.81708354 0.74247399 0.17433621 1 -0.783765 0.020789 2.083442 0.011 -0.699344 0.028599 2.339968 0.017 -0.724073 0.025736 2.312595 0.015 -0.369362 -0.681315 0.031227 2.358745 0.019 +O O28 1 0.09957302 0.03816039 0.13106576 1 -0.912954 0.055374 2.060533 0.029 -0.812522 0.068267 2.359544 0.037 -0.845818 0.0624 2.336285 0.033 -0.354069 -0.787187 0.073637 2.374286 0.042 +O O29 1 0.90042628 0.96184591 0.86893044 1 -0.912988 0.055368 2.060594 0.029 -0.812449 0.068255 2.359395 0.037 -0.845852 0.062396 2.336325 0.033 -0.354077 -0.787166 0.073627 2.374259 0.042 +O O30 1 0.17236707 0.29133017 0.28244035 1 -0.745454 0.00075 2.022079 0.001 -0.671426 0.001864 2.256524 0.003 -0.693403 0.001145 2.232747 0.002 -0.375292 -0.655945 0.002597 2.27268 0.003 +O O31 1 0.82760677 0.70866317 0.71758882 1 -0.745314 0.000747 2.022136 0.001 -0.671287 0.001866 2.256558 0.003 -0.693299 0.001146 2.232793 0.002 -0.375228 -0.655801 0.002598 2.272734 0.003 +O O32 1 0.53831761 0.05047055 0.19881932 1 -0.884417 0.030461 2.016995 0.016 -0.794865 0.039358 2.300961 0.022 -0.824104 0.035242 2.27673 0.019 -0.348844 -0.773282 0.043224 2.317195 0.025 +O O33 1 0.46167227 0.94953581 0.80118216 1 -0.884351 0.030443 2.017112 0.016 -0.794751 0.039353 2.300977 0.022 -0.823962 0.035235 2.276713 0.019 -0.348833 -0.773181 0.043219 2.317243 0.025 diff --git a/qmof_database/relaxed_structures/qmof-bfae863.cif b/qmof_database/relaxed_structures/qmof-bfae863.cif new file mode 100644 index 0000000000000000000000000000000000000000..90d7f0b35d17a81377c34770c4a10b227f9dfd6b --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-bfae863.cif @@ -0,0 +1,149 @@ +# generated using pymatgen +data_NaCoH18C24N5O4 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.49775808 +_cell_length_b 11.60812314 +_cell_length_c 11.78806152 +_cell_angle_alpha 72.57206515 +_cell_angle_beta 77.83183032 +_cell_angle_gamma 90.60650452 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural NaCoH18C24N5O4 +_chemical_formula_sum 'Na2 Co2 H36 C48 N10 O8' +_cell_volume 1081.11234427 +_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 +Na Na0 1 0.58755754 0.11788488 0.07251839 1 0.898243 -5.3e-05 0.404238 0.0 0.834056 -5.8e-05 0.587419 0.0 0.84718 -7.1e-05 0.564442 0.0 0.72548 0.824625 -2.4e-05 0.603585 0.0 +Na Na1 1 0.41243632 0.88211040 0.92748469 1 0.898249 5.3e-05 0.40421 0.0 0.834026 5.9e-05 0.587424 0.0 0.847149 7.1e-05 0.564451 0.0 0.725456 0.824589 2.3e-05 0.603592 0.0 +Co Co2 1 0.28280505 0.28022719 0.16749782 1 0.686522 1.307722 2.606877 1.056 0.674977 1.123888 3.051439 0.972 0.72928 1.110282 2.985834 0.976 0.691228 0.638313 1.103445 3.095674 0.94 +Co Co3 1 0.71719633 0.71977086 0.83250493 1 0.686301 -1.307701 2.606894 -1.056 0.674942 -1.123886 3.051426 -0.972 0.729245 -1.110279 2.985829 -0.976 0.691162 0.638254 -1.103448 3.095666 -0.94 +H H4 1 0.88246269 0.30339042 0.72335797 1 0.07072 -1.7e-05 0.975836 0.0 0.086933 -2.2e-05 1.045671 0.0 0.086012 -1.6e-05 1.047551 0.0 0.090309 0.087675 -4.4e-05 1.044276 0.0 +H H5 1 0.11753889 0.69661122 0.27663604 1 0.070742 2.2e-05 0.975767 0.0 0.086921 2.2e-05 1.045636 0.0 0.086 1.6e-05 1.047514 0.0 0.090343 0.087665 4.5e-05 1.044243 0.0 +H H6 1 0.72653941 0.23480202 0.67610820 1 0.067667 3e-06 0.97515 0.0 0.083189 -1.4e-05 1.048038 0.0 0.082769 -5e-06 1.048718 0.0 0.090695 0.083509 -4.5e-05 1.047521 0.0 +H H7 1 0.27345830 0.76518244 0.32390005 1 0.067617 -1e-06 0.9752 0.0 0.08316 1.4e-05 1.048041 0.0 0.082731 5e-06 1.048726 0.0 0.09066 0.083481 4.5e-05 1.04753 0.0 +H H8 1 0.81687094 0.14519877 0.79412266 1 0.102987 1.6e-05 0.943828 0.0 0.119759 1.6e-05 1.005123 0.0 0.120661 1.4e-05 1.004759 0.0 0.108401 0.118937 1.8e-05 1.005506 0.0 +H H9 1 0.18314405 0.85480213 0.20588385 1 0.102977 -1.8e-05 0.943866 0.0 0.11974 -1.6e-05 1.005162 0.0 0.120624 -1.4e-05 1.004815 0.0 0.108382 0.118922 -1.8e-05 1.005547 0.0 +H H10 1 0.21545641 0.59681835 0.97085599 1 0.084282 -0.000567 0.96261 0.0 0.093042 -0.000748 1.029328 -0.001 0.094113 -0.000577 1.024915 -0.001 0.120566 0.091986 -0.000825 1.032777 -0.001 +H H11 1 0.78453727 0.40317686 0.02913526 1 0.084269 0.000571 0.962624 0.0 0.093046 0.000748 1.029341 0.001 0.09412 0.000577 1.024921 0.001 0.120521 0.092012 0.000825 1.032755 0.001 +H H12 1 0.03349493 0.18900867 0.49678072 1 0.067365 -0.000336 0.941318 0.0 0.082832 -0.000701 0.998506 -0.001 0.083522 -0.000544 0.994241 -0.001 0.11521 0.082221 -0.000755 1.001697 -0.001 +H H13 1 0.96649194 0.81099015 0.50321562 1 0.067294 0.00034 0.941323 0.0 0.082782 0.000701 0.998508 0.001 0.083482 0.000544 0.994212 0.001 0.115186 0.082168 0.000755 1.001702 0.001 +H H14 1 0.08912806 0.00854392 0.62747667 1 0.089273 0.000289 0.949642 0.001 0.100407 2.3e-05 1.010096 0.0 0.103189 2.3e-05 1.0089 0.0 0.097686 0.098348 2.6e-05 1.011073 0.0 +H H15 1 0.91086357 0.99145403 0.37252087 1 0.089312 -0.000281 0.949741 -0.001 0.100456 -2.3e-05 1.010182 0.0 0.103244 -2.3e-05 1.008971 0.0 0.097712 0.098395 -2.6e-05 1.011163 0.0 +H H16 1 0.58851030 0.63759598 0.60898409 1 0.081651 0.000387 0.962378 0.0 0.096098 0.000181 1.019981 0.0 0.098204 0.000149 1.020188 0.0 0.093812 0.094688 0.000196 1.019737 0.0 +H H17 1 0.41149688 0.36240029 0.39101571 1 0.081642 -0.00039 0.962325 0.0 0.096093 -0.000181 1.019925 0.0 0.098207 -0.000149 1.020135 0.0 0.093823 0.094682 -0.000196 1.019684 0.0 +H H18 1 0.24487292 0.82802252 0.67163721 1 0.097716 -0.000122 0.974071 0.0 0.106769 -2e-06 1.038107 0.0 0.109713 2e-06 1.037871 0.0 0.097134 0.104559 -1.3e-05 1.038579 0.0 +H H19 1 0.75512773 0.17198007 0.32836768 1 0.097847 0.000124 0.973978 0.0 0.106856 2e-06 1.038057 0.0 0.1098 -2e-06 1.037822 0.0 0.097152 0.104642 1.3e-05 1.038533 0.0 +H H20 1 0.88559749 0.32031619 0.48473784 1 0.088426 3.9e-05 0.986267 0.0 0.099374 -1.7e-05 1.05052 0.0 0.102136 -9e-06 1.048855 0.0 0.09759 0.097295 -3.1e-05 1.051944 0.0 +H H21 1 0.11442261 0.67970015 0.51526663 1 0.088399 -4e-05 0.986301 0.0 0.099387 1.7e-05 1.050499 0.0 0.102144 9e-06 1.048832 0.0 0.097612 0.097311 3.1e-05 1.051904 0.0 +H H22 1 0.72402793 0.44565244 0.63820028 1 0.094756 9.2e-05 0.980514 0.0 0.106966 4.6e-05 1.044236 0.0 0.109038 4.5e-05 1.043132 0.0 0.097909 0.105696 6e-05 1.044794 0.0 +H H23 1 0.27598656 0.55434391 0.36180258 1 0.094703 -9e-05 0.980536 0.0 0.106916 -4.6e-05 1.04424 0.0 0.108988 -4.5e-05 1.043136 0.0 0.097896 0.105651 -6e-05 1.044801 0.0 +H H24 1 0.79512145 0.65371629 0.23333956 1 0.086609 -1.9e-05 0.959627 0.0 0.100293 -2.6e-05 1.016259 0.0 0.102603 -1.8e-05 1.015909 0.0 0.099979 0.098391 -3e-05 1.016996 0.0 +H H25 1 0.20489566 0.34629546 0.76665743 1 0.08661 2.1e-05 0.959712 0.0 0.100314 2.6e-05 1.016316 0.0 0.102601 1.8e-05 1.015991 0.0 0.099989 0.098401 3e-05 1.017061 0.0 +H H26 1 0.71202636 0.85082297 0.20672861 1 0.09937 -1.3e-05 0.947741 0.0 0.115369 1e-05 1.011462 0.0 0.116459 8e-06 1.010762 0.0 0.10745 0.114387 1.1e-05 1.012162 0.0 +H H27 1 0.28794984 0.14916491 0.79327187 1 0.099438 3e-06 0.947677 0.0 0.115451 -9e-06 1.011341 0.0 0.116543 -8e-06 1.010645 0.0 0.10747 0.114469 -1.1e-05 1.012041 0.0 +H H28 1 0.55199853 0.75612954 0.32314728 1 0.071938 2.5e-05 0.955536 0.0 0.087518 3e-06 1.026694 0.0 0.087549 -1e-06 1.026823 0.0 0.092346 0.087423 9e-06 1.026645 0.0 +H H29 1 0.44797949 0.24386382 0.67685805 1 0.072009 -3.1e-05 0.955501 0.0 0.087628 -3e-06 1.026618 0.0 0.087663 1e-06 1.026746 0.0 0.092393 0.087526 -9e-06 1.026573 0.0 +H H30 1 0.69871566 0.83970747 0.36442575 1 0.073711 0.000131 0.966035 0.0 0.089941 7.3e-05 1.036269 0.0 0.089465 4.9e-05 1.036711 0.0 0.092932 0.090238 8.6e-05 1.035976 0.0 +H H31 1 0.30127542 0.16028504 0.63557096 1 0.073738 -0.000141 0.966094 0.0 0.089959 -7.3e-05 1.036313 0.0 0.089485 -4.9e-05 1.036755 0.0 0.092908 0.090253 -8.6e-05 1.036019 0.0 +H H32 1 0.45523179 0.79141673 0.50733111 1 0.095518 0.000178 0.971684 0.0 0.108021 -1.6e-05 1.034687 0.0 0.110357 -1e-06 1.033251 0.0 0.098956 0.106367 -1.6e-05 1.035723 0.0 +H H33 1 0.54476770 0.20858676 0.49267200 1 0.095511 -0.000175 0.971655 0.0 0.108053 1.6e-05 1.034629 0.0 0.110387 1e-06 1.033198 0.0 0.098963 0.106399 1.6e-05 1.03566 0.0 +H H34 1 0.73240739 0.50225196 0.44035000 1 0.083896 -3.9e-05 0.960896 0.0 0.098881 2.1e-05 1.01566 0.0 0.101395 1.6e-05 1.014721 0.0 0.096766 0.096914 3.1e-05 1.016645 0.0 +H H35 1 0.26762057 0.49777078 0.55965384 1 0.083892 3.7e-05 0.961068 0.0 0.098838 -2.1e-05 1.015879 0.0 0.101352 -1.6e-05 1.014945 0.0 0.096717 0.096866 -3.1e-05 1.016865 0.0 +H H36 1 0.37527369 0.66526226 0.77800688 1 0.106076 0.000262 0.950227 0.0 0.117445 1.6e-05 1.013143 0.0 0.120369 1.5e-05 1.010867 0.0 0.108426 0.115408 1.5e-05 1.014582 0.0 +H H37 1 0.62472376 0.33473392 0.22198857 1 0.106023 -0.000262 0.950272 0.0 0.117403 -1.6e-05 1.013178 0.0 0.120327 -1.5e-05 1.010902 0.0 0.10838 0.115367 -1.5e-05 1.014614 0.0 +H H38 1 0.01404485 0.62618319 0.07152812 1 0.105031 3.1e-05 0.979127 0.0 0.114244 7e-06 1.041208 0.0 0.117207 1.3e-05 1.039746 0.0 0.105448 0.111905 -6e-06 1.04264 0.0 +H H39 1 0.98596035 0.37381847 0.92846530 1 0.105001 -2.6e-05 0.979211 0.0 0.114192 -7e-06 1.041315 0.0 0.117151 -1.3e-05 1.03986 0.0 0.105453 0.111855 6e-06 1.042759 0.0 +C C40 1 0.77892163 0.23523500 0.75382162 1 -0.075768 3.9e-05 3.638176 0.0 -0.17028 -2e-06 3.897242 0.0 -0.163598 9e-06 3.902209 0.0 -0.141771 -0.174575 -2.3e-05 3.893513 0.0 +C C41 1 0.22108311 0.76476037 0.24618223 1 -0.075689 -5.1e-05 3.638159 0.0 -0.170187 2e-06 3.897186 0.0 -0.16348 -1e-05 3.902168 0.0 -0.141741 -0.174486 2.3e-05 3.893464 0.0 +C C42 1 0.26328652 0.50758974 0.99418820 1 0.155636 -0.026017 3.63217 -0.03 0.117517 -0.008005 3.895073 -0.009 0.143195 -0.005647 3.898939 -0.007 0.068363 0.100359 -0.008917 3.892625 -0.01 +C C43 1 0.73671208 0.49240555 0.00580903 1 0.155819 0.026013 3.632076 0.03 0.117652 0.008007 3.89502 0.009 0.143348 0.005648 3.898876 0.007 0.068393 0.100484 0.00892 3.892569 0.01 +C C44 1 0.34004341 0.06305386 0.34316301 1 0.254995 -0.010698 3.814204 -0.013 0.243316 -0.003611 4.070484 -0.004 0.263696 -0.002594 4.084234 -0.003 0.093809 0.229538 -0.003944 4.061321 -0.005 +C C45 1 0.65994951 0.93694413 0.65683941 1 0.254985 0.010689 3.814265 0.013 0.243348 0.003608 4.070426 0.004 0.263724 0.002591 4.084185 0.003 0.093771 0.229568 0.003943 4.061256 0.005 +C C46 1 0.46810222 0.37811603 0.92176657 1 0.246348 -0.009237 3.825177 -0.011 0.233084 -0.003874 4.085003 -0.004 0.252458 -0.002591 4.099916 -0.003 0.093238 0.220155 -0.004803 4.0745 -0.005 +C C47 1 0.53190251 0.62187933 0.07823644 1 0.246307 0.009228 3.825321 0.011 0.233076 0.003872 4.085133 0.004 0.252432 0.002588 4.10008 0.003 0.093214 0.220162 0.004804 4.074605 0.005 +C C48 1 0.12349781 0.18366283 0.41750994 1 0.140007 -0.031058 3.685456 -0.035 0.103666 -0.009794 3.946933 -0.011 0.128971 -0.006853 3.950743 -0.008 0.061338 0.086786 -0.011053 3.944402 -0.012 +C C49 1 0.87649912 0.81633971 0.58248878 1 0.140144 0.031043 3.685445 0.035 0.103759 0.009791 3.94694 0.011 0.129075 0.006851 3.950759 0.008 0.061345 0.086875 0.01105 3.944414 0.012 +C C50 1 0.07546255 0.45656423 0.18574440 1 0.137117 -0.001593 3.776755 -0.002 0.136763 -0.00091 4.023302 -0.001 0.14122 -0.000891 4.045592 -0.001 0.088674 0.133657 -0.0007 4.008568 -0.001 +C C51 1 0.92453517 0.54343467 0.81425104 1 0.137165 0.001611 3.776792 0.002 0.136888 0.000909 4.023221 0.001 0.14134 0.000892 4.045533 0.001 0.088807 0.13378 0.000701 4.008486 0.001 +C C52 1 0.03911843 0.36941797 0.30266009 1 0.136354 -0.000712 3.781835 -0.001 0.134287 -0.000516 4.026477 0.0 0.138161 -0.000566 4.049116 0.0 0.085739 0.131552 -0.00024 4.01144 0.0 +C C53 1 0.96088696 0.63058463 0.69733980 1 0.136509 0.000702 3.781733 0.001 0.13447 0.000517 4.026256 0.0 0.138355 0.000567 4.048897 0.0 0.085667 0.131733 0.000238 4.011218 0.0 +C C54 1 0.18399284 0.99393313 0.55602056 1 -0.11266 -0.009189 3.804075 -0.011 -0.138809 -0.001882 4.069753 -0.002 -0.136494 -0.001597 4.091617 -0.002 -0.104415 -0.139946 -0.001986 4.054994 -0.002 +C C55 1 0.81600440 0.00607302 0.44397533 1 -0.112835 0.009146 3.804284 0.011 -0.139015 0.001883 4.069949 0.002 -0.136701 0.001598 4.091818 0.002 -0.1045 -0.140158 0.001985 4.055197 0.002 +C C56 1 0.55309629 0.56568785 0.69573914 1 -0.094988 -0.006151 3.846565 -0.006 -0.117298 -0.007795 4.124889 -0.008 -0.124538 -0.006338 4.147486 -0.006 -0.11324 -0.111806 -0.010193 4.108637 -0.01 +C C57 1 0.44691456 0.43430847 0.30426346 1 -0.094875 0.006136 3.846259 0.006 -0.117182 0.007796 4.124576 0.008 -0.124433 0.006336 4.14718 0.006 -0.113118 -0.111688 0.010195 4.108323 0.01 +C C58 1 0.26898518 0.89244950 0.58025932 1 -0.079515 0.00635 3.813152 0.008 -0.100546 0.00114 4.082979 0.001 -0.106247 0.001082 4.10584 0.001 -0.111015 -0.097114 0.001138 4.067899 0.001 +C C59 1 0.73100569 0.10755210 0.41974404 1 -0.079623 -0.006343 3.813323 -0.008 -0.100622 -0.001141 4.083165 -0.001 -0.106323 -0.001084 4.106024 -0.001 -0.111039 -0.097192 -0.001138 4.068082 -0.001 +C C60 1 0.91650037 0.38709297 0.39461757 1 -0.147763 -0.000626 3.760627 -0.001 -0.165439 -0.000596 4.008306 0.0 -0.168703 -0.000189 4.029701 0.0 -0.097644 -0.163461 -0.00095 3.994418 -0.001 +C C61 1 0.08351420 0.61291696 0.60538291 1 -0.147886 0.000627 3.760534 0.001 -0.165575 0.000596 4.008143 0.0 -0.168834 0.000189 4.029537 0.0 -0.09764 -0.1636 0.000952 3.994265 0.001 +C C62 1 0.62928600 0.45614205 0.71167434 1 -0.18544 -0.003763 3.8071 -0.004 -0.211386 -0.000692 4.069469 0.0 -0.210227 -0.000137 4.089267 0.0 -0.115931 -0.211989 -0.000793 4.055346 0.0 +C C63 1 0.37072361 0.54385425 0.28832592 1 -0.185379 0.003767 3.806911 0.004 -0.211324 0.000692 4.069324 0.0 -0.210161 0.000139 4.089125 0.0 -0.115994 -0.211935 0.000795 4.055208 0.0 +C C64 1 0.21618010 0.08096932 0.43772418 1 -0.107719 0.006058 3.860816 0.01 -0.09507 0.000612 4.109788 0.002 -0.111176 0.000628 4.136662 0.001 -0.040601 -0.084753 0.00062 4.091956 0.002 +C C65 1 0.78380540 0.91902767 0.56227293 1 -0.107608 -0.006033 3.86067 -0.009 -0.094957 -0.00061 4.109603 -0.002 -0.111066 -0.000625 4.136482 -0.001 -0.040576 -0.084644 -0.00062 4.091772 -0.002 +C C66 1 0.38887489 0.48784496 0.90267468 1 -0.092708 0.004646 3.834355 0.007 -0.0789 -3.4e-05 4.081052 0.001 -0.094806 -0.000111 4.107197 0.0 -0.03271 -0.068863 0.000241 4.063437 0.001 +C C67 1 0.61113115 0.51215220 0.09732335 1 -0.092968 -0.00464 3.834714 -0.007 -0.07914 3.6e-05 4.081359 -0.001 -0.095038 0.000114 4.107497 0.0 -0.032743 -0.069144 -0.000243 4.063844 -0.001 +C C68 1 0.96680575 0.17918843 0.10514601 1 0.48932 -0.003611 3.963453 -0.006 0.460141 0.000167 4.243928 -0.002 0.482545 -0.000442 4.258573 -0.002 0.300849 0.444727 0.000828 4.232756 -0.001 +C C69 1 0.03319591 0.82081235 0.89485757 1 0.489345 0.003604 3.963511 0.006 0.460152 -0.00017 4.24399 0.002 0.482558 0.00044 4.25863 0.002 0.300803 0.444732 -0.000831 4.232823 0.001 +C C70 1 0.86576023 0.57538205 0.25356822 1 -0.065758 -0.001204 3.7962 -0.001 -0.079372 -0.000899 4.046519 -0.001 -0.079739 -0.000424 4.066302 -0.001 -0.096128 -0.079521 -0.001178 4.034095 -0.001 +C C71 1 0.13425171 0.42462604 0.74642984 1 -0.065836 0.001196 3.796427 0.001 -0.079452 0.000898 4.046721 0.001 -0.079801 0.000424 4.066512 0.001 -0.09615 -0.079595 0.001178 4.034293 0.001 +C C72 1 0.62997718 0.84093513 0.29474983 1 -0.078389 9e-05 3.650533 0.0 -0.17395 2.3e-05 3.914512 0.0 -0.16705 1.8e-05 3.918711 0.0 -0.1412 -0.178383 2.7e-05 3.911626 0.0 +C C73 1 0.37000318 0.15905822 0.70525089 1 -0.078693 -4.4e-05 3.650711 0.0 -0.174266 -2.3e-05 3.91465 0.0 -0.167384 -1.8e-05 3.918848 0.0 -0.141274 -0.178703 -2.7e-05 3.911764 0.0 +C C74 1 0.42428964 0.95509946 0.37099941 1 0.14286 0.005256 3.799754 0.007 0.137334 0.000764 4.052425 0.001 0.140741 0.000789 4.068546 0.001 0.070471 0.134486 0.000705 4.041883 0.001 +C C75 1 0.57570824 0.04490037 0.62899997 1 0.142728 -0.005248 3.799957 -0.007 0.137268 -0.000762 4.052525 -0.001 0.140656 -0.000789 4.068658 -0.001 0.070512 0.134421 -0.000707 4.041977 -0.001 +C C76 1 0.38924181 0.87223726 0.48682705 1 -0.178565 -0.009838 3.795613 -0.011 -0.204063 -0.002629 4.055771 -0.003 -0.203214 -0.002048 4.074967 -0.002 -0.11204 -0.204283 -0.002801 4.042855 -0.003 +C C77 1 0.61074895 0.12776343 0.51317490 1 -0.178494 0.009831 3.795723 0.011 -0.204057 0.002628 4.055864 0.003 -0.203205 0.002048 4.07506 0.002 -0.112062 -0.204277 0.002801 4.042946 0.003 +C C78 1 0.58920081 0.36462239 0.82224345 1 0.147682 -0.002253 3.780882 -0.002 0.139506 -0.003182 4.038799 -0.004 0.142536 -0.002496 4.05539 -0.003 0.069506 0.137533 -0.004621 4.027185 -0.005 +C C79 1 0.41080896 0.63537483 0.17776075 1 0.147584 0.002251 3.780993 0.002 0.139317 0.003183 4.03902 0.004 0.142348 0.002497 4.055621 0.003 0.069454 0.137343 0.00462 4.027402 0.005 +C C80 1 0.83044527 0.48990336 0.36977749 1 -0.07599 0.000149 3.807232 0.0 -0.090577 -0.00028 4.057917 0.0 -0.092445 5e-06 4.079706 0.0 -0.099265 -0.089562 -0.000345 4.04378 0.0 +C C81 1 0.16956922 0.51010566 0.63022327 1 -0.075814 -0.00014 3.8074 0.0 -0.090403 0.00028 4.058072 0.0 -0.092273 -6e-06 4.079855 0.0 -0.099212 -0.089389 0.000344 4.043931 0.0 +C C82 1 0.43633025 0.58179934 0.78945809 1 -0.097 -0.008917 3.762182 -0.008 -0.132408 -0.005027 4.039332 -0.003 -0.127438 -0.003451 4.056378 -0.002 -0.093861 -0.13457 -0.006981 4.027212 -0.005 +C C83 1 0.56367324 0.41819688 0.21053723 1 -0.096889 0.008941 3.762278 0.008 -0.132296 0.005027 4.039399 0.003 -0.127325 0.003452 4.056446 0.002 -0.093844 -0.134457 0.006982 4.02728 0.005 +C C84 1 0.98754319 0.55900490 0.16145220 1 -0.132782 0.000684 3.721229 0.001 -0.153788 -5.6e-05 3.971002 0.0 -0.155822 0.000217 3.988345 0.0 -0.092699 -0.152882 -0.000294 3.960359 0.0 +C C85 1 0.01246463 0.44099860 0.83854279 1 -0.132807 -0.000701 3.721527 -0.001 -0.153858 5.7e-05 3.971361 0.0 -0.155886 -0.000217 3.9887 0.0 -0.092763 -0.152967 0.000295 3.960731 0.0 +C C86 1 0.19949479 0.08984517 0.05499311 1 0.4963 -0.003711 3.978298 -0.006 0.465896 -9.9e-05 4.258978 -0.002 0.489307 -0.000598 4.270861 -0.002 0.302246 0.449635 0.00045 4.250217 -0.001 +C C87 1 0.80049936 0.91015372 0.94500545 1 0.496255 0.003716 3.978236 0.006 0.465845 9.8e-05 4.258939 0.002 0.489264 0.000599 4.270829 0.002 0.30221 0.449576 -0.00045 4.250179 0.001 +N N88 1 0.20279972 0.42861801 0.10222144 1 -0.327051 -0.002682 3.419855 -0.002 -0.290991 -0.004559 3.727622 -0.008 -0.318361 -0.004405 3.738319 -0.008 -0.366686 -0.273572 -0.003516 3.720469 -0.006 +N N89 1 0.79720165 0.57138093 0.89777595 1 -0.327146 0.002674 3.419846 0.002 -0.291153 0.004558 3.727674 0.008 -0.318541 0.004402 3.738387 0.008 -0.366737 -0.273725 0.003515 3.720519 0.006 +N N90 1 0.13655085 0.27054554 0.31329078 1 -0.325317 -0.00307 3.437124 -0.002 -0.287026 -0.005661 3.741811 -0.008 -0.312714 -0.005045 3.751488 -0.008 -0.366307 -0.270763 -0.005118 3.735447 -0.007 +N N91 1 0.86344689 0.72945336 0.68670551 1 -0.325403 0.003069 3.43707 0.002 -0.287175 0.005662 3.74181 0.008 -0.312881 0.005046 3.751499 0.008 -0.36627 -0.270906 0.005119 3.735443 0.007 +N N92 1 0.11832736 0.16315961 0.10607545 1 -0.464965 0.025019 3.386505 0.036 -0.410357 0.019985 3.652126 0.028 -0.438613 0.015454 3.657198 0.022 -0.313235 -0.388959 0.024983 3.647123 0.035 +N N93 1 0.88166253 0.83684558 0.89392021 1 -0.464995 -0.025023 3.386265 -0.036 -0.410377 -0.019987 3.651864 -0.028 -0.43865 -0.015457 3.656955 -0.022 -0.313178 -0.388966 -0.024985 3.646856 -0.035 +N N94 1 0.28487795 0.02686576 0.01259008 1 -0.633512 0.00938 2.639522 0.013 -0.609519 0.007116 2.893833 0.01 -0.624956 0.005463 2.897356 0.008 -0.449258 -0.598077 0.00915 2.891059 0.012 +N N95 1 0.71510657 0.97313306 0.98741088 1 -0.633561 -0.00939 2.639259 -0.013 -0.609582 -0.007119 2.893591 -0.01 -0.625013 -0.005466 2.897092 -0.008 -0.449328 -0.598147 -0.009156 2.890836 -0.012 +N N96 1 0.83100510 0.20157203 0.10868404 1 -0.611956 0.011175 2.629409 0.015 -0.585782 0.008466 2.881211 0.012 -0.60316 0.006509 2.887026 0.009 -0.424285 -0.572567 0.010831 2.876403 0.014 +N N97 1 0.16897707 0.79842680 0.89132069 1 -0.611821 -0.011162 2.629846 -0.015 -0.585633 -0.008458 2.881655 -0.012 -0.603003 -0.006504 2.887459 -0.009 -0.424198 -0.572425 -0.010822 2.876865 -0.014 +O O98 1 0.44046826 0.29010269 0.02463288 1 -0.54571 -0.008705 2.28651 -0.013 -0.514365 -0.003857 2.580007 -0.007 -0.549852 -0.004167 2.575921 -0.008 -0.368292 -0.489952 -0.003341 2.581944 -0.006 +O O99 1 0.55953536 0.70989357 0.97537005 1 -0.545543 0.008707 2.286432 0.013 -0.514222 0.003856 2.579905 0.007 -0.549702 0.004168 2.575831 0.008 -0.368234 -0.489806 0.003342 2.581825 0.006 +O O100 1 0.38281663 0.13878482 0.23294773 1 -0.543183 -0.006072 2.272074 -0.009 -0.511024 -0.002103 2.562285 -0.004 -0.545668 -0.002906 2.556898 -0.006 -0.369765 -0.487701 -0.00088 2.565714 -0.002 +O O101 1 0.61717394 0.86121406 0.76705394 1 -0.54315 0.006069 2.272079 0.009 -0.511009 0.002102 2.562218 0.004 -0.545652 0.002905 2.556836 0.006 -0.369701 -0.487683 0.000882 2.56564 0.002 +O O102 1 0.53762418 0.94434462 0.27388027 1 -0.261878 0.000802 2.40773 0.001 -0.184463 0.000189 2.648083 0.0 -0.200626 0.000169 2.651902 0.0 -0.207431 -0.173277 0.000159 2.645348 0.0 +O O103 1 0.46236499 0.05565330 0.72611513 1 -0.261695 -0.000812 2.407887 -0.001 -0.184341 -0.000189 2.64825 0.0 -0.200471 -0.000168 2.652052 0.0 -0.207441 -0.173159 -0.000161 2.645514 0.0 +O O104 1 0.65961578 0.25708825 0.84902908 1 -0.259715 -0.000653 2.393965 -0.001 -0.182177 -0.000929 2.635301 -0.001 -0.198581 -0.00062 2.639048 -0.001 -0.204705 -0.170651 -0.001634 2.632261 -0.002 +O O105 1 0.34039280 0.74290897 0.15097616 1 -0.259749 0.000658 2.39412 0.001 -0.182143 0.000929 2.635434 0.001 -0.198541 0.00062 2.639167 0.001 -0.204683 -0.170615 0.001634 2.632395 0.002 diff --git a/qmof_database/relaxed_structures/qmof-c3ff310.cif b/qmof_database/relaxed_structures/qmof-c3ff310.cif new file mode 100644 index 0000000000000000000000000000000000000000..1a7fa755a6e4c435bafc5dc247181267fd76b55c --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c3ff310.cif @@ -0,0 +1,63 @@ +# generated using pymatgen +data_CoH14C13(NCl)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 4.34224822 +_cell_length_b 8.84629808 +_cell_length_c 8.84629910 +_cell_angle_alpha 81.20591229 +_cell_angle_beta 75.71398843 +_cell_angle_gamma 75.71440812 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CoH14C13(NCl)2 +_chemical_formula_sum 'Co1 H14 C13 N2 Cl2' +_cell_volume 317.58541005 +_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_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 0.21205262 0.00004182 0.00004244 1 0.503502 0.678623 2.731468 2.687471 2.4 +H H1 1 0.94442099 0.79883821 0.94204529 1 0.283619 0.284423 0.00106 0.974852 0.001 +H H2 1 0.94442621 0.94204371 0.79883885 1 0.283618 0.284442 0.00106 0.974843 0.001 +H H3 1 0.68512881 0.05869213 0.20190163 1 0.287161 0.289122 0.001036 0.971686 0.001 +H H4 1 0.68512854 0.20190073 0.05869517 1 0.287136 0.289156 0.001036 0.971686 0.001 +H H5 1 0.40617822 0.95109205 0.57695364 1 0.098498 0.108513 -0.00013 1.029161 0.0 +H H6 1 0.40618424 0.57695691 0.95109319 1 0.098504 0.10852 -0.00013 1.029153 0.0 +H H7 1 0.93504981 0.42297663 0.04895629 1 0.09907 0.10962 -0.000128 1.029565 0.0 +H H8 1 0.93504212 0.04895872 0.42297903 1 0.099088 0.109659 -0.000128 1.029601 0.0 +H H9 1 0.90628006 0.79346570 0.42077758 1 0.090356 0.095172 4.7e-05 1.042379 0.0 +H H10 1 0.90628725 0.42077837 0.79346709 1 0.090359 0.095167 4.7e-05 1.042354 0.0 +H H11 1 0.12233358 0.57871094 0.20619770 1 0.089521 0.093594 4.2e-05 1.043082 0.0 +H H12 1 0.12233153 0.20619979 0.57871024 1 0.089527 0.093603 4.2e-05 1.043165 0.0 +H H13 1 0.38912335 0.42250016 0.57651750 1 0.091123 0.108188 0.000575 1.012878 0.001 +H H14 1 0.38912152 0.57652110 0.42249639 1 0.09115 0.108235 0.000575 1.012886 0.001 +C C15 1 0.94371255 0.59755587 0.59756235 1 -0.005501 0.130463 0.013554 3.941213 0.016 +C C16 1 0.13906308 0.40215399 0.40214859 1 -0.007697 0.129672 0.013495 3.943135 0.016 +C C17 1 0.37365251 0.77378734 0.77378352 1 0.070625 0.249862 -0.005052 4.035005 -0.006 +C C18 1 0.92159843 0.22641733 0.22641843 1 0.068629 0.248713 -0.005061 4.032753 -0.006 +C C19 1 0.51632055 0.83494310 0.62488385 1 -0.102156 -0.180675 0.010609 3.984536 0.012 +C C20 1 0.51632770 0.62488045 0.83494515 1 -0.102126 -0.180646 0.010613 3.984257 0.012 +C C21 1 0.97663889 0.37514839 0.16508656 1 -0.101691 -0.181221 0.010561 3.98358 0.012 +C C22 1 0.97664038 0.16508363 0.37514904 1 -0.101752 -0.181243 0.010559 3.983643 0.012 +C C23 1 0.79794119 0.74684522 0.53804084 1 -0.096418 -0.12616 -0.004472 3.978188 -0.004 +C C24 1 0.79794299 0.53804393 0.74684203 1 -0.096413 -0.126105 -0.00447 3.978492 -0.004 +C C25 1 0.08332584 0.46181163 0.25294694 1 -0.093905 -0.123398 -0.004453 3.976653 -0.004 +C C26 1 0.08332409 0.25294493 0.46181420 1 -0.093931 -0.12349 -0.004454 3.976527 -0.004 +C C27 1 0.23995575 0.49972624 0.49972360 1 -0.160571 -0.250938 0.000763 3.943091 0.0 +N N28 1 0.09032862 0.86569291 0.86569333 1 -0.609537 -0.588022 0.041326 3.536667 0.051 +N N29 1 0.82170749 0.13472984 0.13473131 1 -0.616931 -0.598578 0.041459 3.538054 0.052 +Cl Cl30 1 0.47957029 0.16645154 0.83410374 1 -0.266427 -0.477131 0.069274 1.29198 0.083 +Cl Cl31 1 0.47956475 0.83410675 0.16645198 1 -0.266433 -0.477142 0.069275 1.291993 0.083 diff --git a/qmof_database/relaxed_structures/qmof-c870fb3.cif b/qmof_database/relaxed_structures/qmof-c870fb3.cif new file mode 100644 index 0000000000000000000000000000000000000000..18424426f334b7fc20785937dd98736603800cbd --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-c870fb3.cif @@ -0,0 +1,121 @@ +# generated using pymatgen +data_ZnH3C2N4Cl +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.34394671 +_cell_length_b 10.06500435 +_cell_length_c 11.59616914 +_cell_angle_alpha 90.00002598 +_cell_angle_beta 90.00013177 +_cell_angle_gamma 89.99999613 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH3C2N4Cl +_chemical_formula_sum 'Zn8 H24 C16 N32 Cl8' +_cell_volume 1090.58334473 +_cell_formula_units_Z 8 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_charge + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Zn Zn0 1 0.07292262 0.10926880 0.38653378 1 1.169733 0 0.648471 0.650948 0 2.627832 0 +Zn Zn1 1 0.42707666 0.89073207 0.88652955 1 1.169703 0 0.648463 0.650909 0 2.627838 0 +Zn Zn2 1 0.92707841 0.60926948 0.11346604 1 1.169769 0 0.648504 0.650981 0 2.62785 0 +Zn Zn3 1 0.57292258 0.39073122 0.61346958 1 1.169699 0 0.648483 0.650938 0 2.627799 0 +Zn Zn4 1 0.92707805 0.89073099 0.61347001 1 1.169706 0 0.648479 0.650958 0 2.627758 0 +Zn Zn5 1 0.57292295 0.10926872 0.11346647 1 1.169734 0 0.648483 0.650941 0 2.627814 0 +Zn Zn6 1 0.07292226 0.39073131 0.88653430 1 1.169736 0 0.648481 0.650928 0 2.627871 0 +Zn Zn7 1 0.42707702 0.60926858 0.38653075 1 1.169701 0 0.648482 0.650945 0 2.627809 0 +H H8 1 0.18207231 0.40043309 0.30651009 1 0.1646 0 0.12845 0.095135 0 1.023664 0 +H H9 1 0.31792674 0.59956576 0.80650900 1 0.164593 0 0.128469 0.095214 0 1.023671 0 +H H10 1 0.81792764 0.90043282 0.19348983 1 0.164512 0 0.128461 0.09518 0 1.023646 0 +H H11 1 0.68207358 0.09956693 0.69349002 1 0.164509 0 0.128459 0.09517 0 1.023719 0 +H H12 1 0.81792729 0.59956671 0.69348938 1 0.164601 0 0.128461 0.09517 0 1.023707 0 +H H13 1 0.68207393 0.40043403 0.19348961 1 0.164607 0 0.128451 0.095177 0 1.023673 0 +H H14 1 0.18207196 0.09956797 0.80651050 1 0.164525 0 0.128458 0.095148 0 1.023686 0 +H H15 1 0.31792602 0.90043386 0.30651118 1 0.164613 0 0.128451 0.095176 0 1.023677 0 +H H16 1 0.40713939 0.15111286 0.65801427 1 0.469928 0 0.299448 0.30423 0 0.96955 0 +H H17 1 0.09286245 0.84888591 0.15801364 1 0.469958 0 0.299452 0.304235 0 0.969552 0 +H H18 1 0.59286094 0.65111269 0.84198564 1 0.470053 0 0.299457 0.304241 0 0.969526 0 +H H19 1 0.90713857 0.34888714 0.34198540 1 0.46994 0 0.299438 0.304234 0 0.96955 0 +H H20 1 0.59286129 0.84888694 0.34198607 1 0.469945 0 0.299452 0.304254 0 0.969526 0 +H H21 1 0.90713929 0.15111289 0.84198497 1 0.469934 0 0.299438 0.30422 0 0.96956 0 +H H22 1 0.40713974 0.34888711 0.15801470 1 0.470026 0 0.299452 0.304206 0 0.969548 0 +H H23 1 0.09286103 0.65111265 0.65801494 1 0.46993 0 0.299444 0.304226 0 0.969561 0 +H H24 1 0.30224997 0.05162853 0.57486341 1 0.489708 0 0.301011 0.312442 0 0.969137 0 +H H25 1 0.19775056 0.94837218 0.07486389 1 0.490236 0 0.301017 0.312492 0 0.969129 0 +H H26 1 0.69774929 0.55162740 0.92513645 1 0.490125 0 0.301008 0.312425 0 0.969142 0 +H H27 1 0.80224939 0.44837148 0.42513606 1 0.48971 0 0.301008 0.312451 0 0.969125 0 +H H28 1 0.69774963 0.94837126 0.42513606 1 0.489715 0 0.301007 0.312454 0 0.969118 0 +H H29 1 0.80225012 0.05162861 0.92513645 1 0.489714 0 0.301009 0.312438 0 0.969129 0 +H H30 1 0.30225139 0.44837140 0.07486561 1 0.489633 0 0.301018 0.312444 0 0.969146 0 +H H31 1 0.19775022 0.55162832 0.57486428 1 0.490218 0 0.301034 0.312483 0 0.969116 0 +C C32 1 0.24080242 0.36501136 0.38114772 1 1.011526 0 0.146012 0.161266 0 4.006316 0 +C C33 1 0.25919578 0.63498952 0.88114481 1 1.011493 0 0.145934 0.161088 0 4.006478 0 +C C34 1 0.75919646 0.86501007 0.11885305 1 1.011623 0 0.145956 0.161164 0 4.006428 0 +C C35 1 0.74080348 0.13498865 0.61885336 1 1.011606 0 0.146015 0.161229 0 4.006471 0 +C C36 1 0.75919718 0.63498844 0.61885262 1 1.011519 0 0.145987 0.161201 0 4.006375 0 +C C37 1 0.74080382 0.36501128 0.11885294 1 1.011528 0 0.145964 0.16114 0 4.006442 0 +C C38 1 0.24080314 0.13499073 0.88114728 1 1.012009 0 0.145988 0.161247 0 4.00649 0 +C C39 1 0.25919613 0.86501114 0.38114697 1 1.011519 0 0.145967 0.161139 0 4.006402 0 +C C40 1 0.31471358 0.24471935 0.52187872 1 1.536773 0 0.326379 0.540172 0 4.093837 0 +C C41 1 0.18528574 0.75528234 0.02187651 1 1.536699 0 0.326433 0.540307 0 4.093671 0 +C C42 1 0.68528674 0.74471824 0.97812035 1 1.536757 0 0.326394 0.540245 0 4.09375 0 +C C43 1 0.81471315 0.25528066 0.47812163 1 1.536777 0 0.326412 0.540215 0 4.093814 0 +C C44 1 0.68528710 0.75528045 0.47812161 1 1.536775 0 0.32639 0.540234 0 4.093816 0 +C C45 1 0.81471387 0.24471846 0.97812124 1 1.536775 0 0.326383 0.540208 0 4.093764 0 +C C46 1 0.31471179 0.25528056 0.02188084 1 1.536771 0 0.326408 0.540234 0 4.093747 0 +C C47 1 0.18528645 0.74471814 0.52187870 1 1.536777 0 0.326366 0.540168 0 4.093823 0 +N N48 1 0.39452674 0.35572277 0.52198230 1 -0.822257 0 -0.284683 -0.316759 0 3.441698 0 +N N49 1 0.10547471 0.64427692 0.02198162 1 -0.822239 0 -0.284718 -0.316785 0 3.441625 0 +N N50 1 0.60547357 0.85572168 0.97801768 1 -0.822239 0 -0.284713 -0.316796 0 3.441659 0 +N N51 1 0.89452633 0.14427723 0.47801820 1 -0.822252 0 -0.28473 -0.316802 0 3.441674 0 +N N52 1 0.60547393 0.64427703 0.47801803 1 -0.82224 0 -0.284712 -0.316819 0 3.441686 0 +N N53 1 0.89452703 0.35572288 0.97801785 1 -0.822272 0 -0.284699 -0.316779 0 3.4416 0 +N N54 1 0.39452710 0.14427812 0.02198179 1 -0.822258 0 -0.284718 -0.316801 0 3.441712 0 +N N55 1 0.10547328 0.85572257 0.52198213 1 -0.822251 0 -0.284672 -0.31675 0 3.441675 0 +N N56 1 0.21690146 0.24780129 0.43460240 1 -1.213357 0 -0.369882 -0.404595 0 3.495276 0 +N N57 1 0.28309689 0.75220061 0.93459871 1 -1.21326 0 -0.369878 -0.404582 0 3.495227 0 +N N58 1 0.78309957 0.74779997 0.06539747 1 -1.213352 0 -0.36985 -0.404617 0 3.495291 0 +N N59 1 0.71690129 0.25219972 0.56539864 1 -1.21336 0 -0.369891 -0.404603 0 3.495269 0 +N N60 1 0.78309921 0.75219950 0.56539794 1 -1.213365 0 -0.369851 -0.404606 0 3.495214 0 +N N61 1 0.71690165 0.24780019 0.06539817 1 -1.213356 0 -0.369871 -0.404558 0 3.495283 0 +N N62 1 0.21690111 0.25219983 0.93460373 1 -1.213377 0 -0.36985 -0.404592 0 3.495234 0 +N N63 1 0.28309831 0.74780008 0.43460169 1 -1.213358 0 -0.369885 -0.404567 0 3.495261 0 +N N64 1 0.34538142 0.43290404 0.43112468 1 -0.842023 0 -0.277575 -0.202469 0 3.573423 0 +N N65 1 0.15461906 0.56709587 0.93112413 1 -0.84202 0 -0.277558 -0.202447 0 3.573424 0 +N N66 1 0.65461745 0.93290173 0.06887612 1 -0.841988 0 -0.277548 -0.202402 0 3.573368 0 +N N67 1 0.84538234 0.06709696 0.56887660 1 -0.842018 0 -0.277546 -0.202436 0 3.573442 0 +N N68 1 0.65461925 0.56709576 0.56887566 1 -0.842017 0 -0.277573 -0.202421 0 3.573441 0 +N N69 1 0.84538269 0.43290393 0.06887620 1 -0.842028 0 -0.277543 -0.202418 0 3.573366 0 +N N70 1 0.34538215 0.06709906 0.93112335 1 -0.842365 0 -0.277575 -0.202481 0 3.573497 0 +N N71 1 0.15461726 0.93290283 0.43112460 1 -0.842013 0 -0.277546 -0.202419 0 3.573417 0 +N N72 1 0.32584496 0.14560068 0.60022700 1 -1.294595 0 -0.585589 -0.6588 0 3.341757 0 +N N73 1 0.17415564 0.85439906 0.10022567 1 -1.295153 0 -0.585593 -0.658879 0 3.341734 0 +N N74 1 0.67415643 0.64559954 0.89977204 1 -1.295168 0 -0.585592 -0.658799 0 3.341721 0 +N N75 1 0.82584538 0.35439933 0.39977338 1 -1.294591 0 -0.585589 -0.658823 0 3.341743 0 +N N76 1 0.67415571 0.85439912 0.39977333 1 -1.294597 0 -0.585591 -0.658847 0 3.341703 0 +N N77 1 0.82584503 0.14560074 0.89977294 1 -1.294604 0 -0.585558 -0.658774 0 3.341729 0 +N N78 1 0.32584210 0.35439827 0.10023089 1 -1.294656 0 -0.585622 -0.658765 0 3.34176 0 +N N79 1 0.17415529 0.64560047 0.60022696 1 -1.295118 0 -0.585585 -0.658812 0 3.341762 0 +Cl Cl80 1 0.02790926 0.13276800 0.19903647 1 -0.670041 0 -0.332051 -0.481593 0 1.182505 0 +Cl Cl81 1 0.47208307 0.86723179 0.69903146 1 -0.670032 0 -0.332031 -0.481555 0 1.182502 0 +Cl Cl82 1 0.97209071 0.63276778 0.30096335 1 -0.67007 0 -0.332062 -0.481601 0 1.182509 0 +Cl Cl83 1 0.52790761 0.36723203 0.80096680 1 -0.670022 0 -0.332043 -0.481564 0 1.182484 0 +Cl Cl84 1 0.97209249 0.86723180 0.80096731 1 -0.670033 0 -0.332049 -0.481579 0 1.182505 0 +Cl Cl85 1 0.52790797 0.13276801 0.30096370 1 -0.670041 0 -0.332055 -0.481594 0 1.182484 0 +Cl Cl86 1 0.02790889 0.36723301 0.69903699 1 -0.670037 0 -0.332051 -0.481582 0 1.182524 0 +Cl Cl87 1 0.47209306 0.63276777 0.19903353 1 -0.670024 0 -0.332054 -0.481584 0 1.182478 0 diff --git a/qmof_database/relaxed_structures/qmof-cbb0d2f.cif b/qmof_database/relaxed_structures/qmof-cbb0d2f.cif new file mode 100644 index 0000000000000000000000000000000000000000..8022ff060da332f4a01d244076cf2b220cf6dc3f --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-cbb0d2f.cif @@ -0,0 +1,185 @@ +# generated using pymatgen +data_Al3H18C39O16 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 12.29176991 +_cell_length_b 12.46633845 +_cell_length_c 26.93281233 +_cell_angle_alpha 82.33975382 +_cell_angle_beta 82.17679021 +_cell_angle_gamma 64.31661054 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Al3H18C39O16 +_chemical_formula_sum 'Al6 H36 C78 O32' +_cell_volume 3671.86911468 +_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 0.60343223 0.59445638 0.48884718 1 2.496336 0 0.403896 1.68244 0 2.55202 0 +Al Al1 1 0.59143378 0.33956734 0.50001417 1 2.480708 0 0.508893 1.659572 0 2.512164 0 +Al Al2 1 0.35667459 0.56092429 0.50302643 1 2.481551 0 0.510351 1.663045 0 2.510863 0 +Al Al3 1 0.08231533 0.06319679 0.02041714 1 2.496707 0 0.40224 1.682787 0 2.555004 0 +Al Al4 1 0.33829720 0.07854457 0.00352775 1 2.483676 0 0.512229 1.662174 0 2.50427 0 +Al Al5 1 0.11282796 0.30942307 0.00230048 1 2.478875 0 0.512163 1.663359 0 2.50646 0 +H H6 1 0.10488783 0.95128518 0.78113080 1 0.09799 0 0.099788 0.099852 0 1.022177 0 +H H7 1 0.66632370 0.35558553 0.74205227 1 0.088741 0 0.113299 0.110655 0 0.981715 0 +H H8 1 0.74993480 0.15052603 0.83304849 1 0.055351 0 0.114289 0.051758 0 0.93661 0 +H H9 1 0.17992057 0.25358465 0.71475947 1 0.045251 0 0.100029 0.029562 0 0.974117 0 +H H10 1 0.02996078 0.47622657 0.27016364 1 0.036987 0 0.097533 0.028302 0 0.960209 0 +H H11 1 0.58738198 0.42161998 0.19588709 1 0.025153 0 0.084876 0.112498 0 1.027319 0 +H H12 1 0.44601361 0.54815904 0.19183608 1 0.012985 0 0.08483 0.111519 0 1.010324 0 +H H13 1 0.56269062 0.55465226 0.22167926 1 0.035895 0 0.086733 0.116004 0 1.008811 0 +H H14 1 0.41016109 0.53072565 0.28763282 1 0.010004 0 0.090747 0.087063 0 0.997387 0 +H H15 1 0.54708189 0.40093630 0.29050375 1 0.026614 0 0.091778 0.086664 0 0.997881 0 +H H16 1 0.68804139 0.22217595 0.25842402 1 0.027243 0 0.082053 0.106585 0 1.040246 0 +H H17 1 0.00563255 0.10855087 0.71178753 1 0.121452 0 0.11711 0.11975 0 0.985856 0 +H H18 1 0.67584333 0.08474946 0.27324680 1 0.036522 0 0.088973 0.116634 0 1.01461 0 +H H19 1 0.77008045 0.10277945 0.21985704 1 0.024988 0 0.091815 0.122109 0 0.991735 0 +H H20 1 0.57712505 0.11698773 0.19241497 1 0.030313 0 0.096911 0.090433 0 0.979577 0 +H H21 1 0.59123387 0.25145570 0.17671803 1 0.030015 0 0.095338 0.088851 0 0.984016 0 +H H22 1 0.41155408 0.98811997 0.25803593 1 0.013056 0 0.080478 0.103699 0 1.031881 0 +H H23 1 0.56171283 0.97611165 0.25225177 1 0.026271 0 0.087529 0.114859 0 1.018122 0 +H H24 1 0.51285109 0.89745548 0.30337352 1 0.034605 0 0.09002 0.122762 0 1.004088 0 +H H25 1 0.51726149 0.08207528 0.33118555 1 0.031499 0 0.09885 0.094763 0 0.976228 0 +H H26 1 0.37201996 0.08488772 0.34078261 1 0.026969 0 0.098694 0.096426 0 0.962199 0 +H H27 1 0.28510713 0.68037577 0.87711696 1 0.035238 0 0.090941 0.124783 0 1.005038 0 +H H28 1 0.24413596 0.51855614 0.21376113 1 0.111512 0 0.110341 0.110309 0 0.97333 0 +H H29 1 0.25448992 0.59959698 0.83546045 1 0.026639 0 0.083246 0.106775 0 1.011216 0 +H H30 1 0.36957709 0.52348049 0.87715487 1 0.043353 0 0.083691 0.110874 0 1.013507 0 +H H31 1 0.46227625 0.54814217 0.78939932 1 -0.007575 0 0.082438 0.068655 0 0.999215 0 +H H32 1 0.49487891 0.62481982 0.83186070 1 0.086407 0 0.095044 0.100155 0 1.000135 0 +H H33 1 0.69574036 0.59988632 0.75467173 1 0.06235 0 0.102774 0.031728 0 0.976854 0 +H H34 1 0.21853362 0.20963134 0.24966881 1 0.070517 0 0.109627 0.107902 0 0.975741 0 +H H35 1 0.23102372 0.02750378 0.69668437 1 0.050168 0 0.095126 0.076963 0 1.014012 0 +H H36 1 0.20668630 0.72160995 0.74649906 1 0.050426 0 0.104689 0.099512 0 0.981847 0 +H H37 1 0.53103447 0.73139489 0.72001714 1 0.08368 0 0.096686 0.084603 0 1.01554 0 +H H38 1 0.42838043 0.96354991 0.75496906 1 0.087184 0 0.10572 0.099555 0 0.982556 0 +H H39 1 0.93469588 0.45586409 0.69726160 1 0.12654 0 0.118401 0.120469 0 0.964379 0 +H H40 1 0.73674388 0.67615032 0.45108105 1 0.58944 0 0.298784 0.392086 0 0.909641 0 +H H41 1 0.97384676 0.96393568 0.06770229 1 0.590312 0 0.295565 0.385663 0 0.918703 0 +C C42 1 0.73527318 0.37844726 0.55905904 1 1.709885 0 0.279541 0.704787 0 4.168325 0 +C C43 1 0.31038528 0.86820857 0.79947695 1 0.128199 0 0.009177 0.076399 0 3.780398 0 +C C44 1 0.43657228 0.78077756 0.73434649 1 -0.074773 0 -0.071188 -0.115858 0 3.620518 0 +C C45 1 0.41146769 0.37365121 0.58311360 1 1.675322 0 0.282463 0.699434 0 4.179639 0 +C C46 1 0.32604179 0.81622271 0.70191170 1 0.133269 0 0.006327 0.119006 0 3.808695 0 +C C47 1 0.36792931 0.73701737 0.77994798 1 0.051541 0 0.01082 0.114964 0 3.590372 0 +C C48 1 0.25622534 0.77528276 0.74873426 1 -0.026928 0 -0.068443 -0.110326 0 3.603015 0 +C C49 1 0.30553986 0.89129919 0.84979128 1 -0.560717 0 -0.005705 0.011304 0 4.045599 0 +C C50 1 0.33710974 0.78948627 0.65163221 1 -0.485068 0 -0.015982 -0.014556 0 4.066548 0 +C C51 1 0.91114495 0.38718962 0.71907917 1 -0.056406 0 -0.053964 -0.116708 0 3.574968 0 +C C52 1 0.81468920 0.40902627 0.76570071 1 0.008153 0 0.003753 0.011734 0 3.67518 0 +C C53 1 0.37537645 0.32905725 0.73288518 1 0.045014 0 -0.0021 -0.014274 0 4.195934 0 +C C54 1 0.93993597 0.28105181 0.89130392 1 0.339615 0 -0.01819 -0.154552 0 3.924323 0 +C C55 1 0.79465865 0.34112813 0.60495145 1 0.107202 0 -0.028241 -0.172473 0 3.949337 0 +C C56 1 0.00040763 0.27366314 0.74937149 1 -0.010095 0 0.007453 0.015197 0 3.653691 0 +C C57 1 0.38624856 0.70973681 0.56147345 1 1.607472 0 0.279698 0.710632 0 4.16524 0 +C C58 1 0.90287766 0.29452268 0.79634277 1 0.093372 0 0.031203 0.083272 0 3.744825 0 +C C59 1 0.94968304 0.19481371 0.72681115 1 -0.023834 0 -0.050678 -0.105399 0 3.559049 0 +C C60 1 0.85972902 0.30950007 0.69678990 1 0.121138 0 0.014716 0.135666 0 3.817425 0 +C C61 1 0.85312322 0.21469811 0.77241055 1 -0.002877 0 0.00409 0.008826 0 3.665042 0 +C C62 1 0.76263233 0.33112045 0.74389662 1 -0.013483 0 -0.044312 -0.094459 0 3.537682 0 +C C63 1 0.92371404 0.28703378 0.84726831 1 -0.495517 0 -0.018976 -0.027848 0 4.069505 0 +C C64 1 0.38309367 0.33874556 0.68249500 1 -0.370784 0 -0.006931 0.02392 0 4.263636 0 +C C65 1 0.82891053 0.32194245 0.64692848 1 -0.393138 0 -0.024711 -0.042996 0 4.057727 0 +C C66 1 0.22417255 0.37856326 0.27880893 1 -0.024853 0 0.000415 0.01379 0 3.692595 0 +C C67 1 0.28691410 0.42931770 0.23308422 1 -0.059455 0 -0.061081 -0.124216 0 3.600112 0 +C C68 1 0.32291511 0.28576197 0.11271360 1 0.214116 0 -0.046116 -0.223583 0 3.961795 0 +C C69 1 0.72681611 0.39437466 0.41837868 1 1.695521 0 0.279294 0.693777 0 4.182857 0 +C C70 1 0.36800892 0.34402427 0.40115546 1 0.23809 0 -0.042973 -0.228987 0 3.947106 0 +C C71 1 0.27344235 0.25726071 0.25320636 1 -0.025089 0 -0.052003 -0.111768 0 3.567615 0 +C C72 1 0.33539164 0.30936833 0.20719004 1 0.092705 0 0.00571 0.082328 0 3.834957 0 +C C73 1 0.39109478 0.20694097 0.28147899 1 0.036315 0 0.010847 0.085466 0 3.593411 0 +C C74 1 0.34170717 0.32823351 0.30749623 1 0.084421 0 0.009992 0.019532 0 3.781284 0 +C C75 1 0.39111699 0.34820972 0.63632781 1 0.206879 0 0.002813 -0.133532 0 3.818087 0 +C C76 1 0.45516940 0.25834265 0.23578629 1 0.033483 0 0.009208 0.026163 0 3.560431 0 +C C77 1 0.40513881 0.38067148 0.26087935 1 0.036477 0 0.015679 0.081497 0 3.593996 0 +C C78 1 0.32937579 0.29743205 0.15635987 1 -0.462659 0 -0.005008 0.010943 0 4.048307 0 +C C79 1 0.35159758 0.33769457 0.35812583 1 -0.436392 0 0.006959 0.045437 0 4.033177 0 +C C80 1 0.32855593 0.87481770 0.13298075 1 -0.354066 0 0.005786 -0.123984 0 3.81392 0 +C C81 1 0.39554132 0.36969695 0.44658057 1 1.59862 0 0.286231 0.728837 0 4.14442 0 +C C82 1 0.34026197 0.84054929 0.17762795 1 0.285038 0 -0.006216 0.020092 0 4.257343 0 +C C83 1 0.35007971 0.80815404 0.22685345 1 -0.363234 0 0.004605 -0.00145 0 4.187535 0 +C C84 1 0.35676213 0.78427101 0.27260651 1 0.347922 0 0.006199 -0.001031 0 4.189976 0 +C C85 1 0.36649556 0.76003946 0.32219338 1 -0.35356 0 -0.004659 0.018895 0 4.260597 0 +C C86 1 0.26906904 0.94563009 0.72152035 1 -0.028858 0 -0.069569 -0.074609 0 3.63421 0 +C C87 1 0.37669570 0.73844521 0.36754712 1 0.224218 0 0.009189 -0.119918 0 3.811288 0 +C C88 1 0.90778026 0.31568279 0.13253493 1 -0.176702 0 0.006589 -0.123133 0 3.811162 0 +C C89 1 0.87934225 0.33308914 0.17720679 1 0.121918 0 -0.007082 0.021214 0 4.258095 0 +C C90 1 0.85145866 0.34897325 0.22634265 1 0.198926 0 0.002425 -0.006943 0 4.200737 0 +C C91 1 0.82886784 0.35919423 0.27200099 1 -0.228061 0 0.002199 -0.005927 0 4.196077 0 +C C92 1 0.80180198 0.36864579 0.32158390 1 0.006806 0 -0.004295 0.023268 0 4.249732 0 +C C93 1 0.40097528 0.69668072 0.41905700 1 1.676574 0 0.276027 0.68714 0 4.194917 0 +C C94 1 0.77539720 0.37626693 0.36695837 1 -0.101181 0 0.012465 -0.112085 0 3.804379 0 +C C95 1 0.28616923 0.94917952 0.94245645 1 1.62431 0 0.278437 0.714361 0 4.161328 0 +C C96 1 0.30997140 0.27083610 0.92772164 1 1.667103 0 0.290441 0.700021 0 4.174296 0 +C C97 1 0.19973135 0.90332513 0.76720170 1 -0.02396 0 -0.070878 -0.078442 0 3.627264 0 +C C98 1 0.97773909 0.26218820 0.94109364 1 1.653062 0 0.284203 0.7085 0 4.160845 0 +C C99 1 0.29524083 0.93548875 0.08432341 1 1.703767 0 0.279533 0.692127 0 4.184999 0 +C C100 1 0.29993143 0.26153979 0.06576101 1 1.627107 0 0.282221 0.726079 0 4.149008 0 +C C101 1 0.96245496 0.27982637 0.08319694 1 1.65852 0 0.277689 0.688507 0 4.188856 0 +C C102 1 0.34210962 0.29741987 0.87576177 1 0.263573 0 0.018062 -0.115656 0 3.786277 0 +C C103 1 0.35558558 0.30880310 0.82968457 1 -0.206304 0 0.008809 0.044962 0 4.21869 0 +C C104 1 0.36753069 0.32033823 0.77930582 1 -0.068613 0 0.009159 0.005113 0 4.181461 0 +C C105 1 0.82488164 0.11988159 0.80243645 1 0.969642 0 0.113856 0.27872 0 3.950406 0 +C C106 1 0.13168613 0.23693547 0.75131492 1 0.966342 0 0.108952 0.271303 0 3.963396 0 +C C107 1 0.09676396 0.43977025 0.29944169 1 0.975006 0 0.101317 0.2697 0 3.988001 0 +C C108 1 0.30363008 0.90932117 0.89338940 1 0.296819 0 -0.041367 -0.214771 0 3.954607 0 +C C109 1 0.47214918 0.45351391 0.26670117 1 0.029773 0 -0.161535 -0.145813 0 3.995065 0 +C C110 1 0.51973174 0.49665801 0.21620955 1 -0.05251 0 -0.244821 -0.353388 0 3.96489 0 +C C111 1 0.57801353 0.19273431 0.20905735 1 -0.017776 0 -0.158894 -0.135671 0 3.997184 0 +C C112 1 0.68354104 0.14826083 0.24208992 1 -0.060191 0 -0.242645 -0.350019 0 3.952508 0 +C C113 1 0.44235614 0.08771858 0.31109545 1 0.005239 0 -0.157732 -0.146885 0 3.997523 0 +C C114 1 0.48457229 0.98162731 0.27936174 1 -0.045179 0 -0.245031 -0.352747 0 3.967091 0 +C C115 1 0.42073134 0.62395582 0.81334527 1 -0.027331 0 -0.164876 -0.15907 0 4.013163 0 +C C116 1 0.32701144 0.60597343 0.85293167 1 -0.069483 0 -0.244098 -0.344241 0 3.961556 0 +C C117 1 0.73785282 0.52734056 0.78478880 1 0.931419 0 0.111056 0.27361 0 3.966037 0 +C C118 1 0.35214683 0.76255538 0.60849449 1 0.225484 0 -0.049527 -0.220702 0 3.986271 0 +C C119 1 0.38000591 0.90896498 0.75261424 1 -0.018253 0 -0.068206 -0.071348 0 3.641504 0 +O O120 1 0.49080406 0.69015739 0.54048726 1 -1.216886 0 -0.199679 -0.535066 0 2.280364 0 +O O121 1 0.20905918 0.34556195 0.94710922 1 -1.234405 0 -0.214454 -0.565487 0 2.246145 0 +O O122 1 0.00399960 0.34310845 0.95457078 1 -1.244295 0 -0.238258 -0.600546 0 2.231885 0 +O O123 1 0.70005264 0.48706511 0.54346474 1 -1.210399 0 -0.19874 -0.537827 0 2.286922 0 +O O124 1 0.98479017 0.17519867 0.07439711 1 -1.191386 0 -0.20248 -0.544051 0 2.285391 0 +O O125 1 0.18649380 0.96777032 0.07589736 1 -1.203324 0 -0.203397 -0.549715 0 2.295283 0 +O O126 1 0.37737664 0.95545021 0.05480838 1 -1.24591 0 -0.2336 -0.589471 0 2.231567 0 +O O127 1 0.37334432 0.16223214 0.04811223 1 -1.242471 0 -0.230238 -0.594208 0 2.244883 0 +O O128 1 0.20426731 0.33817301 0.04586041 1 -1.241917 0 -0.229758 -0.59648 0 2.247827 0 +O O129 1 0.98831387 0.35708948 0.05330033 1 -1.246424 0 -0.234947 -0.591186 0 2.229258 0 +O O130 1 0.17847283 0.15191125 0.00889597 1 -1.609926 0 -0.390638 -1.274839 0 2.293459 0 +O O131 1 0.49701112 0.29841549 0.46398730 1 -1.250525 0 -0.229861 -0.59793 0 2.243972 0 +O O132 1 0.71905486 0.29837621 0.53906154 1 -1.254747 0 -0.241693 -0.604083 0 2.229542 0 +O O133 1 0.51066870 0.30209926 0.56130207 1 -1.227721 0 -0.219858 -0.571479 0 2.247892 0 +O O134 1 0.33160082 0.46885275 0.56314157 1 -1.22789 0 -0.219423 -0.571539 0 2.251519 0 +O O135 1 0.30846181 0.68169681 0.54499505 1 -1.254661 0 -0.243935 -0.610949 0 2.230586 0 +O O136 1 0.50020294 0.68565040 0.43220906 1 -1.200428 0 -0.203773 -0.545236 0 2.283643 0 +O O137 1 0.71256623 0.48955545 0.43536842 1 -1.212239 0 -0.204367 -0.553848 0 2.288286 0 +O O138 1 0.69752562 0.31222115 0.44173060 1 -1.252315 0 -0.23366 -0.589377 0 2.237698 0 +O O139 1 0.88113461 0.01410690 0.79528435 1 -1.062723 0 -0.24656 -0.336072 0 2.102704 0 +O O140 1 0.18611258 0.19006416 0.78871286 1 -1.060355 0 -0.231918 -0.321213 0 2.149571 0 +O O141 1 0.06315286 0.44993507 0.34408069 1 -1.056461 0 -0.255709 -0.339922 0 2.097465 0 +O O142 1 0.31982435 0.46604304 0.46604211 1 -1.246628 0 -0.227811 -0.592713 0 2.243059 0 +O O143 1 0.71842936 0.54701135 0.82902603 1 -1.038004 0 -0.235845 -0.319002 0 2.120108 0 +O O144 1 0.32012433 0.67012845 0.44632742 1 -1.248046 0 -0.233741 -0.589932 0 2.239398 0 +O O145 1 0.51671681 0.49700317 0.49687110 1 -1.610506 0 -0.390279 -1.274773 0 2.2954 0 +O O146 1 0.98650033 0.16677885 0.96669908 1 -1.220757 0 -0.199685 -0.538341 0 2.283726 0 +O O147 1 0.18890066 0.96164689 0.96906340 1 -1.2302 0 -0.207144 -0.555022 0 2.283657 0 +O O148 1 0.37024387 0.97353097 0.95537935 1 -1.252935 0 -0.244783 -0.612715 0 2.23164 0 +O O149 1 0.38127196 0.17217092 0.94905482 1 -1.234027 0 -0.215131 -0.567055 0 2.249511 0 +O O150 1 0.68275397 0.68323450 0.48136688 1 -1.366183 0 -0.571653 -0.989542 0 1.786009 0 +O O151 1 0.99213804 0.98471385 0.03270974 1 -1.365306 0 -0.569082 -0.981696 0 1.787604 0 diff --git a/qmof_database/relaxed_structures/qmof-cc48a59.cif b/qmof_database/relaxed_structures/qmof-cc48a59.cif new file mode 100644 index 0000000000000000000000000000000000000000..8031511e0a53b5165772775a99b9bc126a715c75 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-cc48a59.cif @@ -0,0 +1,96 @@ +# generated using pymatgen +data_AgH2C2N3 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.82403428 +_cell_length_b 8.85362473 +_cell_length_c 11.45797088 +_cell_angle_alpha 79.94517030 +_cell_angle_beta 78.51527137 +_cell_angle_gamma 85.13625226 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AgH2C2N3 +_chemical_formula_sum 'Ag8 H16 C16 N24' +_cell_volume 764.83786125 +_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_spin_density + _atom_site_pbe_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 0.59154967 0.17952216 0.23699365 1 0 0.448529 0.256243 0 2.148419 0 +Ag Ag1 1 0.40845405 0.82047615 0.76300705 1 0 0.448495 0.256174 0 2.148497 0 +Ag Ag2 1 0.35617288 0.42056387 0.46695234 1 0 0.451395 0.258561 0 2.147864 0 +Ag Ag3 1 0.64382548 0.57943671 0.53304615 1 0 0.451429 0.258587 0 2.147897 0 +Ag Ag4 1 0.81740266 0.89533717 0.74754748 1 0 0.444778 0.24349 0 2.106784 0 +Ag Ag5 1 0.18259211 0.10465878 0.25245210 1 0 0.444782 0.243497 0 2.106701 0 +Ag Ag6 1 0.08309044 0.65757096 0.96751897 1 0 0.445544 0.25214 0 2.176601 0 +Ag Ag7 1 0.91691224 0.34242390 0.03248058 1 0 0.44553 0.252135 0 2.176616 0 +H H8 1 0.82974220 0.96075604 0.44302307 1 0 0.124256 0.085592 0 1.002006 0 +H H9 1 0.17025117 0.03924102 0.55698092 1 0 0.124239 0.085597 0 1.001955 0 +H H10 1 0.53344114 0.20692254 0.70208325 1 0 0.122296 0.086849 0 1.016514 0 +H H11 1 0.46654963 0.79307452 0.29791934 1 0 0.122303 0.086819 0 1.016584 0 +H H12 1 0.18734459 0.69242187 0.24879164 1 0 0.125924 0.091193 0 0.997017 0 +H H13 1 0.81265034 0.30757178 0.75120824 1 0 0.125909 0.09118 0 0.996969 0 +H H14 1 0.37069267 0.36884642 0.01976921 1 0 0.128063 0.099593 0 0.992639 0 +H H15 1 0.62931123 0.63114960 0.98023002 1 0 0.128043 0.099536 0 0.992562 0 +H H16 1 0.99508033 0.67547832 0.51993467 1 0 0.120546 0.084682 0 1.013936 0 +H H17 1 0.00491731 0.32453258 0.48006517 1 0 0.120554 0.084689 0 1.014008 0 +H H18 1 0.29299714 0.43238246 0.76488834 1 0 0.124072 0.089877 0 1.013029 0 +H H19 1 0.70699994 0.56761811 0.23510771 1 0 0.124051 0.089833 0 1.013043 0 +H H20 1 0.61935726 0.12998968 0.94942078 1 0 0.124791 0.093345 0 1.004089 0 +H H21 1 0.38064247 0.87000974 0.05058118 1 0 0.12478 0.093286 0 1.004117 0 +H H22 1 0.86400511 0.84752422 0.20821839 1 0 0.126941 0.091068 0 0.995277 0 +H H23 1 0.13600988 0.15248107 0.79177813 1 0 0.126911 0.091052 0 0.995199 0 +C C24 1 0.73649637 0.04093642 0.48670518 1 0 0.124721 0.129133 0 4.017947 0 +C C25 1 0.26349693 0.95906180 0.51329780 1 0 0.124696 0.129105 0 4.018093 0 +C C26 1 0.58707175 0.16563172 0.61791789 1 0 0.11457 0.104353 0 4.051151 0 +C C27 1 0.41292139 0.83436880 0.38208393 1 0 0.1146 0.104437 0 4.05129 0 +C C28 1 0.25541620 0.59456811 0.21124072 1 0 0.12167 0.122087 0 3.999753 0 +C C29 1 0.74458117 0.40542784 0.78876114 1 0 0.121649 0.122052 0 3.999546 0 +C C30 1 0.34853106 0.43096548 0.09539322 1 0 0.122166 0.12009 0 4.032985 0 +C C31 1 0.65147000 0.56903397 0.90460332 1 0 0.122244 0.120269 0 4.032961 0 +C C32 1 0.04950865 0.63598200 0.60066607 1 0 0.121325 0.128704 0 4.007702 0 +C C33 1 0.95048939 0.36402316 0.39933448 1 0 0.121288 0.128658 0 4.007721 0 +C C34 1 0.19978155 0.51181396 0.72444588 1 0 0.118893 0.114086 0 4.024988 0 +C C35 1 0.80021804 0.48818778 0.27555143 1 0 0.11891 0.1141 0 4.025049 0 +C C36 1 0.69659782 0.03833882 0.99360095 1 0 0.118117 0.111737 0 4.047288 0 +C C37 1 0.30340705 0.96166179 0.00639929 1 0 0.118139 0.111797 0 4.047116 0 +C C38 1 0.82010490 0.89530225 0.12468060 1 0 0.121486 0.120397 0 4.015474 0 +C C39 1 0.17990764 0.10470072 0.87531830 1 0 0.121534 0.120397 0 4.01548 0 +N N40 1 0.62997086 0.13881737 0.42950560 1 0 -0.2693 -0.15849 0 3.48816 0 +N N41 1 0.37002497 0.86118202 0.57049688 1 0 -0.269263 -0.158441 0 3.488139 0 +N N42 1 0.53311241 0.21968557 0.51460294 1 0 -0.277133 -0.182574 0 3.556274 0 +N N43 1 0.46688472 0.78031383 0.48539849 1 0 -0.277148 -0.18258 0 3.556316 0 +N N44 1 0.71538634 0.05339171 0.60514435 1 0 -0.389235 -0.320567 0 3.651509 0 +N N45 1 0.28460704 0.94660536 0.39485876 1 0 -0.389235 -0.320611 0 3.65174 0 +N N46 1 0.35678665 0.49126968 0.26973880 1 0 -0.27944 -0.195099 0 3.528869 0 +N N47 1 0.64321058 0.50872859 0.73025841 1 0 -0.279395 -0.195023 0 3.528563 0 +N N48 1 0.41722152 0.38526458 0.19417059 1 0 -0.281136 -0.186828 0 3.564406 0 +N N49 1 0.58278230 0.61473258 0.80582850 1 0 -0.281178 -0.186933 0 3.564615 0 +N N50 1 0.24730575 0.56215156 0.10122467 1 0 -0.380248 -0.299319 0 3.61058 0 +N N51 1 0.75269424 0.43784443 0.89877334 1 0 -0.38027 -0.299362 0 3.610465 0 +N N52 1 0.00349423 0.69753090 0.70129845 1 0 -0.270838 -0.168524 0 3.504314 0 +N N53 1 0.99650405 0.30247081 0.29870166 1 0 -0.27083 -0.168484 0 3.504159 0 +N N54 1 0.10124007 0.61717267 0.78137112 1 0 -0.282532 -0.179189 0 3.584215 0 +N N55 1 0.89875691 0.38282904 0.21862828 1 0 -0.282515 -0.179189 0 3.584182 0 +N N56 1 0.17168583 0.51853048 0.61070851 1 0 -0.385408 -0.315629 0 3.600012 0 +N N57 1 0.82831345 0.48147585 0.38928910 1 0 -0.385406 -0.315599 0 3.599864 0 +N N58 1 0.78820432 0.92869892 0.93808839 1 0 -0.279892 -0.185725 0 3.5562 0 +N N59 1 0.21179926 0.07130169 0.06191115 1 0 -0.279887 -0.185734 0 3.556246 0 +N N60 1 0.86864384 0.83546039 0.02318832 1 0 -0.27178 -0.182316 0 3.480532 0 +N N61 1 0.13136601 0.16454372 0.97680904 1 0 -0.271795 -0.182361 0 3.480667 0 +N N62 1 0.71144466 0.02224041 0.11099688 1 0 -0.38314 -0.308956 0 3.632723 0 +N N63 1 0.28856528 0.97776255 0.88900063 1 0 -0.383163 -0.308886 0 3.632642 0 diff --git a/qmof_database/relaxed_structures/qmof-cee1857.cif b/qmof_database/relaxed_structures/qmof-cee1857.cif new file mode 100644 index 0000000000000000000000000000000000000000..edbde6d0a099104c482a3e1a10613a39aa059ee0 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-cee1857.cif @@ -0,0 +1,263 @@ +# generated using pymatgen +data_Zn3H36C53N4O19 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 15.29448532 +_cell_length_b 14.62501543 +_cell_length_c 16.37988260 +_cell_angle_alpha 67.19031700 +_cell_angle_beta 78.61061157 +_cell_angle_gamma 60.58888763 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural Zn3H36C53N4O19 +_chemical_formula_sum 'Zn6 H72 C106 N8 O38' +_cell_volume 2941.96754955 +_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 0.00250192 0.50510950 0.66746557 1 1.259236 0 0.688724 0.837872 0 2.326881 0 +Zn Zn1 1 0.22714771 0.12005269 0.92631464 1 1.322497 0 0.678276 0.966762 0 2.164277 0 +Zn Zn2 1 0.99750080 0.49489123 0.33252226 1 1.259203 0 0.68874 0.837892 0 2.326838 0 +Zn Zn3 1 0.58123218 0.14596114 0.30782484 1 1.282457 0 0.699008 0.859908 0 2.335039 0 +Zn Zn4 1 0.77283453 0.87996640 0.07367564 1 1.322775 0 0.67827 0.966695 0 2.16458 0 +Zn Zn5 1 0.41877700 0.85402333 0.69218535 1 1.282564 0 0.698989 0.859917 0 2.334865 0 +H H6 1 0.40548404 0.36458049 0.87811601 1 0.070241 0 0.104517 0.104642 0 0.992996 0 +H H7 1 0.14789131 0.75373597 0.73973787 1 0.069346 0 0.106243 0.110362 0 1.016183 0 +H H8 1 0.17754326 0.09711250 0.43719440 1 0.116559 0 0.117314 0.129413 0 0.982971 0 +H H9 1 0.91111730 0.42762147 0.50455382 1 0.10263 0 0.118507 0.098656 0 1.010769 0 +H H10 1 0.75831742 0.15162005 0.52663667 1 0.077591 0 0.10252 0.111606 0 1.017161 0 +H H11 1 0.40231194 0.58829007 0.11290501 1 0.073767 0 0.111744 0.118309 0 0.990841 0 +H H12 1 0.39058850 0.40234537 0.38541849 1 0.127014 0 0.105172 0.118648 0 1.022631 0 +H H13 1 0.08888861 0.57237940 0.49543770 1 0.102723 0 0.118542 0.098738 0 1.010684 0 +H H14 1 0.70071030 0.70691615 0.75216131 1 0.5845 0 0.322251 0.29968 0 0.957331 0 +H H15 1 0.73618271 0.09606830 0.01028864 1 0.666761 0 0.290942 0.393983 0 0.943642 0 +H H16 1 0.08131007 0.96539452 0.39510764 1 0.050211 0 0.101402 0.1008 0 1.002095 0 +H H17 1 0.91366097 0.68660361 0.88680773 1 0.098483 0 0.106216 0.114459 0 1.002049 0 +H H18 1 0.04170404 0.24134235 0.40846844 1 0.141636 0 0.103993 0.115252 0 1.045438 0 +H H19 1 0.65223435 0.81306886 0.84304127 1 0.107496 0 0.139986 0.115872 0 0.952028 0 +H H20 1 0.41276217 0.45975035 0.71823543 1 0.085698 0 0.103168 0.107557 0 1.02456 0 +H H21 1 0.51024825 0.36838935 0.61959908 1 0.059464 0 0.099459 0.097213 0 1.011722 0 +H H22 1 0.58738156 0.01303896 0.01939908 1 0.615034 0 0.324825 0.405234 0 0.873738 0 +H H23 1 0.55290946 0.36683363 0.31239211 1 0.101616 0 0.101724 0.107883 0 1.068376 0 +H H24 1 0.34150547 0.98098009 0.51285086 1 0.113277 0 0.120191 0.095103 0 1.002213 0 +H H25 1 0.29928473 0.29308975 0.24783514 1 0.584478 0 0.322266 0.2997 0 0.957299 0 +H H26 1 0.10775067 0.56615792 0.33808189 1 0.634927 0 0.306031 0.390933 0 0.920431 0 +H H27 1 0.81950064 0.02898123 0.95060231 1 0.619976 0 0.339007 0.421842 0 0.849139 0 +H H28 1 0.11487430 0.64577850 0.66925540 1 0.140699 0 0.104497 0.120692 0 1.053933 0 +H H29 1 0.41218308 0.06194585 0.87921321 1 0.659667 0 0.290821 0.394428 0 0.944404 0 +H H30 1 0.88975536 0.70777693 0.42034956 1 0.107574 0 0.109811 0.120842 0 1.028298 0 +H H31 1 0.59768334 0.41170355 0.88710734 1 0.073659 0 0.111761 0.118283 0 0.990861 0 +H H32 1 0.67236884 0.33746300 0.54364043 1 0.07127 0 0.102759 0.111762 0 1.014011 0 +H H33 1 0.52095740 0.93196424 0.42688230 1 0.111998 0 0.107633 0.120857 0 0.999089 0 +H H34 1 0.08632707 0.31342557 0.11317680 1 0.098794 0 0.106171 0.114222 0 1.001931 0 +H H35 1 0.78932870 0.63526707 0.25430002 1 0.173255 0 0.119628 0.107282 0 1.017724 0 +H H36 1 0.47903797 0.06801888 0.57311603 1 0.1091 0 0.107653 0.120923 0 0.999087 0 +H H37 1 0.03878072 0.99882017 0.69109966 1 0.076095 0 0.111583 0.118385 0 0.990324 0 +H H38 1 0.85211715 0.24625402 0.26025706 1 0.069188 0 0.106295 0.110425 0 1.016133 0 +H H39 1 0.26381177 0.90394683 0.98970526 1 0.667033 0 0.290867 0.393893 0 0.943731 0 +H H40 1 0.89224681 0.43385697 0.66190060 1 0.634774 0 0.306047 0.390892 0 0.920608 0 +H H41 1 0.20944320 0.88782657 0.75645687 1 0.111354 0 0.124615 0.099721 0 0.971364 0 +H H42 1 0.78053706 0.51155798 0.80104304 1 0.173793 0 0.13828 0.120705 0 0.979886 0 +H H43 1 0.85907171 0.33966102 0.10032924 1 0.10877 0 0.107748 0.109217 0 0.993505 0 +H H44 1 0.25767523 0.53166681 0.42662485 1 0.101551 0 0.112276 0.121611 0 0.994846 0 +H H45 1 0.41261013 0.98698615 0.98058933 1 0.615306 0 0.324854 0.405245 0 0.87378 0 +H H46 1 0.33322590 0.28050680 0.99191434 1 0.111365 0 0.116443 0.130977 0 0.998271 0 +H H47 1 0.21945142 0.48844777 0.19895151 1 0.173946 0 0.138273 0.120642 0 0.979922 0 +H H48 1 0.32763614 0.66253314 0.45636513 1 0.071352 0 0.102738 0.111696 0 1.01407 0 +H H49 1 0.58780055 0.93807485 0.12077322 1 0.659764 0 0.290861 0.394501 0 0.944329 0 +H H50 1 0.48975452 0.63160914 0.38040053 1 0.059425 0 0.099463 0.097232 0 1.01169 0 +H H51 1 0.79645924 0.40365868 0.96465573 1 0.092061 0 0.121205 0.134711 0 0.976156 0 +H H52 1 0.60942553 0.59764228 0.61458061 1 0.12586 0 0.105171 0.118605 0 1.022553 0 +H H53 1 0.96121979 0.00119170 0.30892858 1 0.075781 0 0.111608 0.1184 0 0.99018 0 +H H54 1 0.58724008 0.54023539 0.28176204 1 0.085907 0 0.103076 0.107403 0 1.024734 0 +H H55 1 0.66679273 0.71949192 0.00808496 1 0.111349 0 0.116404 0.130962 0 0.998199 0 +H H56 1 0.88514969 0.35419827 0.33074220 1 0.140521 0 0.104566 0.120765 0 1.053884 0 +H H57 1 0.11024600 0.29222985 0.57964430 1 0.107524 0 0.109815 0.120839 0 1.028295 0 +H H58 1 0.61534440 0.69136815 0.31438548 1 0.061405 0 0.110017 0.12102 0 0.999003 0 +H H59 1 0.43777688 0.85649855 0.86575586 1 0.654402 0 0.303747 0.374007 0 0.966052 0 +H H60 1 0.95830877 0.75863971 0.59154443 1 0.141495 0 0.104035 0.115327 0 1.045253 0 +H H61 1 0.14092679 0.66033052 0.89966559 1 0.109003 0 0.107686 0.109176 0 0.993502 0 +H H62 1 0.34777669 0.18692892 0.15695903 1 0.107527 0 0.139975 0.115849 0 0.951961 0 +H H63 1 0.99650600 0.67857951 0.31160290 1 0.670901 0 0.293203 0.401873 0 0.933032 0 +H H64 1 0.18048649 0.97103113 0.04938647 1 0.620686 0 0.33904 0.421834 0 0.849114 0 +H H65 1 0.00348818 0.32142874 0.68838616 1 0.670917 0 0.293258 0.401869 0 0.93305 0 +H H66 1 0.82246079 0.90286628 0.56282782 1 0.116555 0 0.117247 0.129229 0 0.983183 0 +H H67 1 0.79055359 0.11218176 0.24356714 1 0.111813 0 0.124606 0.099688 0 0.971225 0 +H H68 1 0.20353429 0.59634460 0.03533824 1 0.09196 0 0.12121 0.134736 0 0.976024 0 +H H69 1 0.24168112 0.84838794 0.47337312 1 0.077504 0 0.102545 0.11159 0 1.017189 0 +H H70 1 0.38465618 0.30862939 0.68561116 1 0.061472 0 0.110043 0.121055 0 0.998969 0 +H H71 1 0.65849938 0.01899364 0.48717179 1 0.113132 0 0.120222 0.095105 0 1.002233 0 +H H72 1 0.59452072 0.63540704 0.12188407 1 0.069989 0 0.104488 0.104707 0 0.992986 0 +H H73 1 0.56222672 0.14349433 0.13425535 1 0.654683 0 0.303745 0.373973 0 0.966034 0 +H H74 1 0.21066894 0.36473285 0.74569261 1 0.173385 0 0.11963 0.107275 0 1.017699 0 +H H75 1 0.74233159 0.46832562 0.57336704 1 0.101667 0 0.112328 0.121649 0 0.994896 0 +H H76 1 0.44710503 0.63315748 0.68760996 1 0.10217 0 0.101714 0.107926 0 1.068319 0 +H H77 1 0.91868215 0.03461699 0.60491113 1 0.05034 0 0.10141 0.100866 0 1.002105 0 +C C78 1 0.67832481 0.62943498 0.35884791 1 0.003747 0 -0.079029 -0.167662 0 3.930275 0 +C C79 1 0.34616028 0.18757407 0.49551821 1 -0.035619 0 -0.002122 -0.028478 0 3.920651 0 +C C80 1 0.32167486 0.37056329 0.64114497 1 0.00364 0 -0.079148 -0.16782 0 3.930323 0 +C C81 1 0.80856092 0.75695530 0.42082884 1 0.044629 0 -0.077465 -0.107614 0 3.944239 0 +C C82 1 0.40165445 0.17818584 0.41001210 1 1.58312 0 0.215624 0.594833 0 4.198791 0 +C C83 1 0.43679776 0.38949972 0.50858877 1 -0.005315 0 -0.017143 0.036755 0 4.009169 0 +C C84 1 0.81827917 0.65253885 0.58196243 1 1.586647 0 0.209543 0.580512 0 4.209702 0 +C C85 1 0.10915973 0.71519381 0.60915075 1 -0.034599 0 -0.09879 -0.176988 0 4.004619 0 +C C86 1 0.20187485 0.61560878 0.86089015 1 -0.123397 0 -0.075735 -0.088191 0 3.947114 0 +C C87 1 0.34767953 0.11090454 0.65707575 1 -0.045264 0 -0.009512 -0.053047 0 3.961814 0 +C C88 1 0.48067587 0.63333794 0.44759780 1 -0.075195 0 -0.08671 -0.102504 0 3.991881 0 +C C89 1 0.49596728 0.43469169 0.08787161 1 0.015733 0 -0.005576 -0.03132 0 3.951296 0 +C C90 1 0.75798569 0.82889163 0.34096503 1 -0.024431 0 -0.017116 -0.069391 0 3.961296 0 +C C91 1 0.09169275 0.05931088 0.55728078 1 -0.034522 0 0.021589 0.129313 0 3.966893 0 +C C92 1 0.72919066 0.55267498 0.00162610 1 -0.037862 0 0.031802 0.135325 0 3.942344 0 +C C93 1 0.19141121 0.73697366 0.57694814 1 0.317747 0 0.096103 0.183406 0 4.017262 0 +C C94 1 0.50525630 0.63399512 0.81688527 1 1.593634 0 0.201754 0.561022 0 4.241241 0 +C C95 1 0.77523203 0.60098990 0.32489986 1 0.411546 0 0.046433 0.094143 0 3.920662 0 +C C96 1 0.99950617 0.52942367 0.81551588 1 1.567977 0 0.191525 0.553145 0 4.249253 0 +C C97 1 0.80859738 0.26302172 0.42305891 1 0.316776 0 0.096192 0.183623 0 4.017202 0 +C C98 1 0.40760778 0.03639847 0.74097420 1 1.598791 0 0.226992 0.627419 0 4.15992 0 +C C99 1 0.55580825 0.44928031 0.93738555 1 0.041029 0 -0.074911 -0.117917 0 3.970803 0 +C C100 1 0.22476696 0.39900838 0.67509373 1 0.411437 0 0.046473 0.094212 0 3.92067 0 +C C101 1 0.18009043 0.05259071 0.50819472 1 -0.01829 0 -0.075907 -0.165104 0 3.930923 0 +C C102 1 0.49475355 0.36599705 0.18312759 1 1.593365 0 0.201751 0.560911 0 4.241241 0 +C C103 1 0.59238983 0.96359655 0.25902505 1 1.5987 0 0.227122 0.627545 0 4.159483 0 +C C104 1 0.24209638 0.25536309 0.49781340 1 -0.030363 0 -0.006991 -0.041135 0 3.935583 0 +C C105 1 0.65169246 0.54983623 0.15158295 1 0.00674 0 -0.081055 -0.092577 0 3.961739 0 +C C106 1 0.65383527 0.81241493 0.50447862 1 -0.045184 0 -0.002094 -0.028773 0 3.920861 0 +C C107 1 0.15650986 0.51586481 0.53532481 1 0.41741 0 0.043747 0.096162 0 3.945118 0 +C C108 1 0.19825019 0.93543752 0.68578783 1 0.502172 0 0.048736 0.097948 0 3.951387 0 +C C109 1 0.66295707 0.58332363 0.45003452 1 0.06467 0 0.018953 0.121598 0 3.973392 0 +C C110 1 0.79458968 0.33104085 0.22974307 1 0.035567 0 -0.086444 -0.153715 0 3.972534 0 +C C111 1 0.54917893 0.60973233 0.57909381 1 -0.061196 0 -0.082899 -0.094744 0 3.947063 0 +C C112 1 0.27287947 0.50452117 0.90237342 1 0.067965 0 -0.012798 0.038216 0 3.988963 0 +C C113 1 0.61122651 0.34943473 0.50964514 1 0.013861 0 -0.097636 -0.177289 0 4.007793 0 +C C114 1 0.89641497 0.00294853 0.35154629 1 -0.079009 0 -0.080836 -0.174034 0 3.936957 0 +C C115 1 0.59834890 0.82179735 0.58998425 1 1.583015 0 0.215572 0.594899 0 4.198418 0 +C C116 1 0.39798470 0.11823196 0.57551283 1 -0.017149 0 -0.083111 -0.13104 0 3.947828 0 +C C117 1 0.24200785 0.17110836 0.65903254 1 -0.024587 0 -0.017158 -0.069468 0 3.96121 0 +C C118 1 0.10358254 0.99705647 0.64847939 1 -0.080422 0 -0.080801 -0.17394 0 3.936934 0 +C C119 1 0.45675765 0.63049282 0.62099086 1 -0.00274 0 -0.099263 -0.175019 0 4.000147 0 +C C120 1 0.94555125 0.59527250 0.02616458 1 0.028008 0 -0.004659 -0.027534 0 3.930666 0 +C C121 1 0.55151012 0.38340722 0.02483413 1 -0.095105 0 -0.005081 -0.047317 0 3.947665 0 +C C122 1 0.34831253 0.45015550 0.84841561 1 0.006968 0 -0.081004 -0.092278 0 3.961617 0 +C C123 1 0.35298076 0.50365538 0.75793376 1 -0.088707 0 -0.090756 -0.166012 0 3.985943 0 +C C124 1 0.20541765 0.66895172 0.77025419 1 0.035776 0 -0.086382 -0.153541 0 3.972541 0 +C C125 1 0.60232108 0.25910387 0.04981495 1 1.591497 0 0.24486 0.628007 0 4.087255 0 +C C126 1 0.30867419 0.33019488 0.03472088 1 0.050683 0 -0.074178 -0.173005 0 3.935569 0 +C C127 1 0.00047967 0.47060622 0.18446450 1 1.567588 0 0.191605 0.553087 0 4.249735 0 +C C128 1 0.24234204 0.44904093 0.14900337 1 0.464767 0 0.076115 0.124087 0 3.859265 0 +C C129 1 0.75790325 0.74463356 0.50218249 1 -0.030657 0 -0.006971 -0.040943 0 3.935262 0 +C C130 1 0.90830703 0.94068566 0.44274383 1 -0.033516 0 0.021721 0.129559 0 3.967023 0 +C C131 1 0.84349547 0.48413433 0.46466558 1 0.417698 0 0.043814 0.096286 0 3.945262 0 +C C132 1 0.23430648 0.50592673 0.05870618 1 0.062569 0 -0.068606 -0.171101 0 3.907185 0 +C C133 1 0.17984143 0.82782491 0.49843575 1 0.009026 0 -0.10094 -0.182151 0 4.016087 0 +C C134 1 0.87812684 0.69743740 0.05063330 1 1.533534 0 0.200308 0.581364 0 4.198576 0 +C C135 1 0.71909261 0.38588977 0.28325114 1 0.310274 0 0.104826 0.193441 0 3.982574 0 +C C136 1 0.27210947 0.98828822 0.54960242 1 0.48697 0 0.046773 0.094573 0 3.957075 0 +C C137 1 0.00601060 0.87196615 0.48638377 1 0.040087 0 -0.019897 0.030661 0 4.019115 0 +C C138 1 0.99399079 0.12803457 0.51363787 1 0.042176 0 -0.01982 0.030646 0 4.019262 0 +C C139 1 0.05442239 0.40475636 0.97381576 1 0.029437 0 -0.004513 -0.027461 0 3.930791 0 +C C140 1 0.50404509 0.56529896 0.91214686 1 0.016214 0 -0.005583 -0.031323 0 3.951155 0 +C C141 1 0.69133800 0.66980031 0.96527648 1 0.051013 0 -0.074042 -0.173016 0 3.935577 0 +C C142 1 0.04830921 0.39490601 0.06269446 1 -0.008218 0 -0.079419 -0.126217 0 3.967595 0 +C C143 1 0.27081512 0.44732600 0.99836968 1 -0.037799 0 0.031826 0.135202 0 3.942355 0 +C C144 1 0.37554315 0.64964468 0.57815432 1 0.304622 0 0.095004 0.182286 0 4.011002 0 +C C145 1 0.79813155 0.38438290 0.13910575 1 -0.123331 0 -0.07573 -0.088137 0 3.947001 0 +C C146 1 0.00422605 0.51152999 0.91079899 1 -0.042521 0 -0.00727 -0.031962 0 3.954734 0 +C C147 1 0.12184313 0.30258897 0.94935098 1 1.533717 0 0.200415 0.581545 0 4.198234 0 +C C148 1 0.44849864 0.61658419 0.97518285 1 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0.18404971 0.16124474 0.74513590 1 1.546862 0 0.213191 0.590912 0 4.205998 0 +C C172 1 0.08900148 0.89322346 0.45388721 1 -0.089971 0 -0.089981 -0.11227 0 4.002859 0 +C C173 1 0.81990962 0.94739738 0.49182978 1 -0.017746 0 -0.075893 -0.164986 0 3.930944 0 +C C174 1 0.18172318 0.34745614 0.41803298 1 1.585772 0 0.209627 0.580587 0 4.209536 0 +C C175 1 0.25081770 0.49234253 0.49749296 1 0.001472 0 -0.081209 -0.169496 0 3.947731 0 +C C176 1 0.64702534 0.49633380 0.24206368 1 -0.088741 0 -0.090759 -0.165813 0 3.985971 0 +C C177 1 0.54325314 0.36950077 0.37901096 1 -0.00162 0 -0.09923 -0.174844 0 4.000126 0 +C C178 1 0.31535055 0.27715616 0.12532467 1 0.46591 0 0.072139 0.110291 0 3.871042 0 +C C179 1 0.75765546 0.55095912 0.85099412 1 0.464585 0 0.076089 0.124068 0 3.85913 0 +C C180 1 0.51932691 0.36665889 0.55240300 1 -0.075168 0 -0.086747 -0.102533 0 3.991675 0 +C C181 1 0.91099718 0.10678223 0.54613191 1 -0.090723 0 -0.090072 -0.112403 0 4.003249 0 +C C182 1 0.72712682 0.49547225 0.09762433 1 0.068549 0 -0.012796 0.038256 0 3.988608 0 +C C183 1 0.01851789 0.78174940 0.56534579 1 -0.097369 0 -0.085282 -0.098449 0 3.956023 0 +N N184 1 0.28276165 0.66797857 0.62371803 1 -1.217796 0 -0.238209 -0.130096 0 3.63411 0 +N N185 1 0.71724680 0.33201583 0.37628389 1 -1.217767 0 -0.238219 -0.13018 0 3.634228 0 +N N186 1 0.28183298 0.93111360 0.63750092 1 -1.274198 0 -0.342075 -0.260577 0 3.593088 0 +N N187 1 0.71816878 0.06887364 0.36252236 1 -1.274182 0 -0.342095 -0.260546 0 3.592935 0 +N N188 1 0.71635239 0.66346990 0.81964784 1 -1.323152 0 -0.337497 -0.136019 0 3.651305 0 +N N189 1 0.28364624 0.33653527 0.18035072 1 -1.323379 0 -0.337474 -0.135904 0 3.651289 0 +N N190 1 0.85675092 0.53058645 0.37716902 1 -1.292911 0 -0.343883 -0.2564 0 3.612969 0 +N N191 1 0.14325241 0.46941269 0.62282233 1 -1.292823 0 -0.343765 -0.25628 0 3.612913 0 +O O192 1 0.21551942 0.41082668 0.36304301 1 -1.182663 0 -0.315846 -0.558292 0 2.156126 0 +O O193 1 0.42174801 0.72627666 0.79250508 1 -1.169949 0 -0.337911 -0.573212 0 2.368614 0 +O O194 1 0.61889542 0.93637085 0.05995135 1 -1.230136 0 -0.560747 -0.737816 0 2.048028 0 +O O195 1 0.88707018 0.78748785 0.00731161 1 -1.151409 0 -0.342284 -0.576349 0 2.16005 0 +O O196 1 0.00354472 0.54845103 0.20155237 1 -1.143064 0 -0.335059 -0.559941 0 2.292024 0 +O O197 1 0.00430765 0.38249451 0.24299273 1 -1.177796 0 -0.317654 -0.540972 0 2.15687 0 +O O198 1 0.49569952 0.15101973 0.41171932 1 -1.160149 0 -0.326327 -0.564377 0 2.395227 0 +O O199 1 0.38108913 0.06365239 0.94003464 1 -1.230358 0 -0.560727 -0.737711 0 2.048051 0 +O O200 1 0.42025668 0.39902726 0.23076660 1 -1.15592 0 -0.303872 -0.51798 0 2.153037 0 +O O201 1 0.53857403 0.21559812 0.07934435 1 -1.180807 0 -0.34572 -0.531619 0 2.337449 0 +O O202 1 0.99644737 0.45157650 0.79843145 1 -1.143619 0 -0.334869 -0.55977 0 2.29213 0 +O O203 1 0.99568240 0.61753467 0.75699086 1 -1.177397 0 -0.317756 -0.541144 0 2.156696 0 +O O204 1 0.57265624 0.06808752 0.23222247 1 -1.178689 0 -0.316195 -0.571364 0 2.407545 0 +O O205 1 0.75821862 0.03508360 0.98440306 1 -1.247835 0 -0.567095 -0.765289 0 2.071966 0 +O O206 1 0.90750801 0.64138062 0.58262354 1 -1.166655 0 -0.325323 -0.549488 0 2.364195 0 +O O207 1 0.09013792 0.20969301 0.74795878 1 -1.148001 0 -0.318197 -0.544336 0 2.173744 0 +O O208 1 0.11288905 0.21254235 0.99266336 1 -1.151381 0 -0.342303 -0.576466 0 2.15999 0 +O O209 1 0.09248639 0.35862361 0.41737361 1 -1.166641 0 -0.32541 -0.549553 0 2.364117 0 +O O210 1 0.42734783 0.93190935 0.76777932 1 -1.178831 0 -0.316167 -0.571335 0 2.407734 0 +O O211 1 0.80916083 0.69762386 0.10808100 1 -1.156257 0 -0.311497 -0.547937 0 2.159571 0 +O O212 1 0.43997546 0.07418097 0.77797823 1 -1.171244 0 -0.318798 -0.541902 0 2.137678 0 +O O213 1 0.57827104 0.27371404 0.20751104 1 -1.170236 0 -0.337894 -0.573186 0 2.368449 0 +O O214 1 0.78448351 0.58916563 0.63694653 1 -1.183452 0 -0.315844 -0.558346 0 2.156323 0 +O O215 1 0.56001437 0.92582478 0.22201548 1 -1.17131 0 -0.318898 -0.541937 0 2.137292 0 +O O216 1 0.03649157 0.60137394 0.35483063 1 -1.273375 0 -0.566968 -0.744449 0 2.147628 0 +O O217 1 0.64197206 0.81106439 0.65275200 1 -1.184323 0 -0.323568 -0.563224 0 2.159114 0 +O O218 1 0.24026365 0.09781194 0.81453708 1 -1.178606 0 -0.332098 -0.589386 0 2.42547 0 +O O219 1 0.35802886 0.18892462 0.34724209 1 -1.184634 0 -0.323564 -0.563214 0 2.159173 0 +O O220 1 0.19081780 0.30239434 0.89190959 1 -1.156276 0 -0.311604 -0.548025 0 2.159302 0 +O O221 1 0.69333127 0.20571068 0.03684439 1 -1.160597 0 -0.286832 -0.501613 0 2.136261 0 +O O222 1 0.90985549 0.79031696 0.25203223 1 -1.147841 0 -0.318273 -0.544416 0 2.17348 0 +O O223 1 0.57974920 0.60095388 0.76924716 1 -1.156401 0 -0.30387 -0.518049 0 2.153112 0 +O O224 1 0.30667194 0.79428526 0.96315421 1 -1.160694 0 -0.286871 -0.501656 0 2.136459 0 +O O225 1 0.50430082 0.84895932 0.58828266 1 -1.160273 0 -0.326302 -0.564399 0 2.394929 0 +O O226 1 0.24177019 0.96493233 0.01559213 1 -1.248791 0 -0.567018 -0.765167 0 2.072062 0 +O O227 1 0.96350665 0.39863429 0.64515592 1 -1.273178 0 -0.567053 -0.744417 0 2.147859 0 +O O228 1 0.75972696 0.90218714 0.18545947 1 -1.178926 0 -0.332153 -0.589488 0 2.425431 0 +O O229 1 0.46142837 0.78440067 0.92066743 1 -1.180134 0 -0.345735 -0.531711 0 2.33757 0 diff --git a/qmof_database/relaxed_structures/qmof-cfe2566.cif b/qmof_database/relaxed_structures/qmof-cfe2566.cif new file mode 100644 index 0000000000000000000000000000000000000000..d11bed49886b3358eb4da7fb989ee3e3fd4b19fe --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-cfe2566.cif @@ -0,0 +1,114 @@ +# generated using pymatgen +data_CdPH13C19NO6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.71286539 +_cell_length_b 9.72895531 +_cell_length_c 10.04455326 +_cell_angle_alpha 74.79109897 +_cell_angle_beta 87.86685739 +_cell_angle_gamma 76.96758048 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdPH13C19NO6 +_chemical_formula_sum 'Cd2 P2 H26 C38 N2 O12' +_cell_volume 892.09164619 +_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 0.27290044 0.04668246 0.89736368 1 0 0.805533 1.053141 0 2.145319 0 +Cd Cd1 1 0.72709880 0.95331775 0.10263692 1 0 0.805541 1.053152 0 2.145288 0 +P P2 1 0.07840204 0.76891092 0.12311320 1 0 0.301054 1.042138 0 5.177112 0 +P P3 1 0.92159926 0.23108929 0.87688731 1 0 0.301107 1.042221 0 5.176947 0 +H H4 1 0.14785817 0.81358827 0.87667406 1 0 0.302004 0.362007 0 0.976937 0 +H H5 1 0.85214107 0.18641195 0.12332654 1 0 0.302002 0.362015 0 0.976924 0 +H H6 1 0.01698408 0.62481534 0.39963887 1 0 0.105115 0.103073 0 0.992952 0 +H H7 1 0.98301722 0.37518487 0.60036066 1 0 0.105114 0.103103 0 0.992963 0 +H H8 1 0.04980651 0.66820044 0.62855457 1 0 0.103976 0.102536 0 1.028222 0 +H H9 1 0.95019503 0.33179868 0.37144522 1 0 0.103979 0.102528 0 1.028241 0 +H H10 1 0.22871683 0.03530136 0.43267349 1 0 0.105186 0.107173 0 0.999202 0 +H H11 1 0.77128241 0.96469886 0.56732710 1 0 0.105186 0.107175 0 0.999193 0 +H H12 1 0.20406112 0.98843715 0.20391328 1 0 0.102606 0.11222 0 1.063472 0 +H H13 1 0.79593812 0.01156306 0.79608732 1 0 0.102628 0.112266 0 1.063445 0 +H H14 1 0.99681462 0.48919481 0.14252863 1 0 0.101527 0.10137 0 1.022111 0 +H H15 1 0.00318438 0.51080649 0.85747070 1 0 0.101527 0.101365 0 1.022099 0 +H H16 1 0.13989988 0.24486962 0.13442708 1 0 0.102651 0.108785 0 1.033346 0 +H H17 1 0.86009936 0.75513059 0.86557153 1 0 0.102659 0.108788 0 1.033366 0 +H H18 1 0.52078079 0.40101438 0.12674858 1 0 0.100304 0.103293 0 1.033854 0 +H H19 1 0.47921845 0.59898583 0.87325202 1 0 0.10033 0.103316 0 1.033849 0 +H H20 1 0.37817251 0.64901095 0.12767621 1 0 0.102592 0.10492 0 1.006881 0 +H H21 1 0.62182800 0.35098817 0.87232561 1 0 0.102578 0.104918 0 1.006831 0 +H H22 1 0.45614263 0.08336970 0.62505354 1 0 0.120645 0.093344 0 0.980408 0 +H H23 1 0.54385661 0.91663052 0.37494506 1 0 0.12065 0.093351 0 0.980421 0 +H H24 1 0.55392475 0.26674047 0.45197061 1 0 0.108382 0.115024 0 1.021731 0 +H H25 1 0.44607449 0.73325974 0.54802899 1 0 0.108385 0.11504 0 1.021708 0 +H H26 1 0.35914913 0.58375091 0.67504187 1 0 0.108625 0.112408 0 1.034739 0 +H H27 1 0.64085138 0.41624821 0.32495796 1 0 0.10862 0.112391 0 1.03476 0 +H H28 1 0.26553957 0.38777894 0.83404315 1 0 0.119262 0.095765 0 0.999757 0 +H H29 1 0.73446070 0.61222127 0.16595641 1 0 0.119267 0.095774 0 0.999731 0 +C C30 1 0.10812504 0.80400937 0.28676448 1 0 -0.018381 -0.14911 0 3.974603 0 +C C31 1 0.89187626 0.19599085 0.71323404 1 0 -0.018385 -0.149073 0 3.974573 0 +C C32 1 0.06562356 0.71339149 0.40701121 1 0 -0.078354 -0.061834 0 3.972186 0 +C C33 1 0.93437877 0.28660872 0.59298927 1 0 -0.078363 -0.061933 0 3.972212 0 +C C34 1 0.08369359 0.73715947 0.53509905 1 0 -0.081635 -0.091108 0 3.96438 0 +C C35 1 0.91630771 0.26284074 0.46490048 1 0 -0.081643 -0.091092 0 3.964292 0 +C C36 1 0.14346751 0.85325034 0.54390540 1 0 -0.018975 -0.056523 0 4.006138 0 +C C37 1 0.85653403 0.14674878 0.45609539 1 0 -0.018947 -0.056443 0 4.006032 0 +C C38 1 0.18441488 0.94445440 0.42390493 1 0 -0.079157 -0.084234 0 3.960203 0 +C C39 1 0.81558563 0.05554472 0.57609589 1 0 -0.07916 -0.084244 0 3.960182 0 +C C40 1 0.16818382 0.91920516 0.29587497 1 0 -0.083741 -0.070753 0 3.960079 0 +C C41 1 0.83181646 0.08079505 0.70412559 1 0 -0.083762 -0.070817 0 3.960119 0 +C C42 1 0.16226572 0.88381403 0.67856510 1 0 0.231205 0.581129 0 4.119153 0 +C C43 1 0.83773479 0.11618509 0.32143572 1 0 0.231221 0.581168 0 4.119176 0 +C C44 1 0.17805788 0.58435261 0.13634968 1 0 -0.028092 -0.167942 0 3.990542 0 +C C45 1 0.82194215 0.41564870 0.86365061 1 0 -0.028101 -0.167989 0 3.990454 0 +C C46 1 0.11185071 0.46930525 0.14102528 1 0 -0.083336 -0.070707 0 3.979453 0 +C C47 1 0.88814853 0.53069496 0.85897432 1 0 -0.083323 -0.070644 0 3.979393 0 +C C48 1 0.19210972 0.33205204 0.13701567 1 0 -0.083826 -0.087794 0 3.947453 0 +C C49 1 0.80788849 0.66794817 0.86298497 1 0 -0.083855 -0.087855 0 3.947524 0 +C C50 1 0.33974293 0.30812728 0.13076833 1 0 -0.022821 -0.045224 0 3.970612 0 +C C51 1 0.66025631 0.69187294 0.86923227 1 0 -0.022837 -0.045201 0 3.97066 0 +C C52 1 0.40603240 0.42193862 0.13188328 1 0 -0.089828 -0.103509 0 3.985358 0 +C C53 1 0.59396787 0.57806160 0.86811727 1 0 -0.089854 -0.103578 0 3.985372 0 +C C54 1 0.32621511 0.55931916 0.13328993 1 0 -0.084493 -0.069977 0 3.986236 0 +C C55 1 0.67378517 0.44068105 0.86671261 1 0 -0.084489 -0.06995 0 3.986164 0 +C C56 1 0.42943384 0.16494057 0.11638443 1 0 0.207105 0.58311 0 4.219905 0 +C C57 1 0.57056643 0.83505964 0.88361613 1 0 0.207105 0.583079 0 4.219948 0 +C C58 1 0.43734659 0.19627754 0.63146635 1 0 0.05341 0.109027 0 3.947946 0 +C C59 1 0.56265185 0.80372158 0.36853257 1 0 0.053426 0.109026 0 3.94799 0 +C C60 1 0.49223852 0.30014304 0.53525352 1 0 -0.075379 -0.159421 0 3.919859 0 +C C61 1 0.50775993 0.69985608 0.46474540 1 0 -0.075401 -0.15945 0 3.919856 0 +C C62 1 0.46912075 0.44375508 0.54833354 1 0 0.016921 0.10887 0 3.943764 0 +C C63 1 0.53087872 0.55624404 0.45166534 1 0 0.016949 0.108877 0 3.943759 0 +C C64 1 0.38474488 0.47514391 0.65801990 1 0 -0.075705 -0.164369 0 3.940813 0 +C C65 1 0.61525539 0.52485631 0.34197866 1 0 -0.075718 -0.164373 0 3.940852 0 +C C66 1 0.33195051 0.36572332 0.74867755 1 0 0.050947 0.100964 0 3.938182 0 +C C67 1 0.66804872 0.63427690 0.25132205 1 0 0.050944 0.100965 0 3.938209 0 +N N68 1 0.35917232 0.22760949 0.73715361 1 0 -0.322201 -0.244782 0 3.502989 0 +N N69 1 0.64082692 0.77239072 0.26284599 1 0 -0.322191 -0.244774 0 3.503034 0 +O O70 1 0.19530226 0.99797857 0.68537530 1 0 -0.289062 -0.51918 0 2.27426 0 +O O71 1 0.80469825 0.00202055 0.31462453 1 0 -0.289074 -0.519212 0 2.27425 0 +O O72 1 0.14106323 0.78010808 0.78765825 1 0 -0.325768 -0.472773 0 2.302892 0 +O O73 1 0.85893727 0.21989104 0.21234257 1 0 -0.325774 -0.47281 0 2.302913 0 +O O74 1 0.56235260 0.14874898 0.13096834 1 0 -0.32684 -0.562615 0 2.303535 0 +O O75 1 0.43764641 0.85125233 0.86903298 1 0 -0.326819 -0.562595 0 2.303572 0 +O O76 1 0.37028064 0.06971376 0.09194469 1 0 -0.33936 -0.597455 0 2.343576 0 +O O77 1 0.62971963 0.93028646 0.90805587 1 0 -0.33937 -0.597446 0 2.343592 0 +O O78 1 0.92273750 0.77257037 0.10613543 1 0 -0.373049 -0.713464 0 2.300972 0 +O O79 1 0.07726428 0.22742766 0.89386562 1 0 -0.373085 -0.713515 0 2.301034 0 +O O80 1 0.14565561 0.86803416 0.00674047 1 0 -0.369053 -0.707516 0 2.323342 0 +O O81 1 0.85434442 0.13196715 0.99325982 1 0 -0.369063 -0.707536 0 2.323266 0 diff --git a/qmof_database/relaxed_structures/qmof-d10a0f5.cif b/qmof_database/relaxed_structures/qmof-d10a0f5.cif new file mode 100644 index 0000000000000000000000000000000000000000..ef1180b3b2d09ebe215999e6cab35de48681668a --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d10a0f5.cif @@ -0,0 +1,84 @@ +# generated using pymatgen +data_CdH6C6S(N5O)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.64060417 +_cell_length_b 9.90496420 +_cell_length_c 10.92483446 +_cell_angle_alpha 64.67697443 +_cell_angle_beta 81.29856149 +_cell_angle_gamma 89.16203279 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural CdH6C6S(N5O)2 +_chemical_formula_sum 'Cd2 H12 C12 S2 N20 O4' +_cell_volume 641.04705054 +_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 0.76650662 0.48902276 0.42732562 1 0 0.791958 0.820537 0 2.376885 0 +Cd Cd1 1 0.23349220 0.51097779 0.57267432 1 0 0.791958 0.820514 0 2.376858 0 +H H2 1 0.65571847 0.53777196 0.10902460 1 0 0.138097 0.118806 0 1.020075 0 +H H3 1 0.34427883 0.46222858 0.89097639 1 0 0.138117 0.118745 0 1.020128 0 +H H4 1 0.78644258 0.87671727 0.22712598 1 0 0.122536 0.117654 0 1.005883 0 +H H5 1 0.21356537 0.12328329 0.77287217 1 0 0.122557 0.117684 0 1.005877 0 +H H6 1 0.72783033 0.01335735 0.95507279 1 0 0.120868 0.12466 0 1.064883 0 +H H7 1 0.27217610 0.98664321 0.04492550 1 0 0.120873 0.124697 0 1.064841 0 +H H8 1 0.80110974 0.53853070 0.80209526 1 0 0.137464 0.105793 0 1.02444 0 +H H9 1 0.19888754 0.46146984 0.19790299 1 0 0.137471 0.105798 0 1.024452 0 +H H10 1 0.98803425 0.99667211 0.67042731 1 0 0.129788 0.132567 0 1.015144 0 +H H11 1 0.01196594 0.00332621 0.32957519 1 0 0.129794 0.13259 0 1.015099 0 +H H12 1 0.28509890 0.86192989 0.56454368 1 0 0.122167 0.119085 0 1.033884 0 +H H13 1 0.71489984 0.13806954 0.43545761 1 0 0.122168 0.119084 0 1.033881 0 +C C14 1 0.68815815 0.64599403 0.10651176 1 0 0.14923 0.130935 0 3.909562 0 +C C15 1 0.31184075 0.35400763 0.89348773 1 0 0.149216 0.131028 0 3.909575 0 +C C16 1 0.75473127 0.82676387 0.16064208 1 0 0.006496 -0.002029 0 3.944532 0 +C C17 1 0.24527533 0.17323893 0.83935624 1 0 0.006439 -0.002149 0 3.944625 0 +C C18 1 0.72600125 0.89623823 0.02697565 1 0 0.007279 -0.057168 0 3.87386 0 +C C19 1 0.27400222 0.10376345 0.97302340 1 0 0.007265 -0.057145 0 3.873822 0 +C C20 1 0.89709076 0.64144240 0.75230109 1 0 0.149023 0.138935 0 3.883226 0 +C C21 1 0.10290805 0.35855814 0.24769701 1 0 0.149002 0.13891 0 3.883157 0 +C C22 1 0.99859123 0.88212901 0.68411975 1 0 0.010186 -0.054934 0 3.891609 0 +C C23 1 0.00141056 0.11787043 0.31588125 1 0 0.010177 -0.054999 0 3.89156 0 +C C24 1 0.14198026 0.81286236 0.63141255 1 0 0.007845 -0.0051 0 3.942828 0 +C C25 1 0.85802008 0.18713819 0.36858815 1 0 0.007846 -0.005071 0 3.942838 0 +S S26 1 0.62003556 0.79962992 0.84266178 1 0 0.708866 1.163639 0 5.924381 0 +S S27 1 0.37996059 0.20035496 0.15734268 1 0 0.708966 1.163736 0 5.923972 0 +N N28 1 0.73197653 0.67268219 0.20782780 1 0 -0.340061 -0.270703 0 3.500521 0 +N N29 1 0.26802398 0.32732060 0.79217202 1 0 -0.340028 -0.270641 0 3.500416 0 +N N30 1 0.68376923 0.77978384 0.99293359 1 0 -0.249501 -0.168958 0 3.745571 0 +N N31 1 0.31623128 0.22021894 0.00706532 1 0 -0.249513 -0.16909 0 3.745646 0 +N N32 1 0.84272631 0.77251526 0.76107075 1 0 -0.2506 -0.174739 0 3.757883 0 +N N33 1 0.15727411 0.22748641 0.23892859 1 0 -0.250582 -0.174665 0 3.757813 0 +N N34 1 0.07713365 0.66440673 0.67433464 1 0 -0.336418 -0.26766 0 3.449489 0 +N N35 1 0.92286364 0.33559381 0.32566544 1 0 -0.33643 -0.267702 0 3.449418 0 +N N36 1 0.56336430 0.61849680 0.53393303 1 0 -0.341794 -0.558838 0 3.055521 0 +N N37 1 0.43663300 0.38150374 0.46606705 1 0 -0.341795 -0.558821 0 3.055559 0 +N N38 1 0.61779878 0.74409588 0.51070808 1 0 0.078047 0.420554 0 4.499806 0 +N N39 1 0.38219997 0.25590355 0.48929321 1 0 0.078094 0.420551 0 4.499794 0 +N N40 1 0.67280120 0.86427340 0.48980667 1 0 -0.184635 -0.369273 0 2.66055 0 +N N41 1 0.32719898 0.13572491 0.51019492 1 0 -0.184672 -0.369286 0 2.660532 0 +N N42 1 0.91770851 0.35030773 0.61979673 1 0 -0.326233 -0.549744 0 2.991916 0 +N N43 1 0.08229181 0.64969281 0.38020032 1 0 -0.326139 -0.549598 0 2.992109 0 +N N44 1 0.82970774 0.30757887 0.73594431 1 0 0.076455 0.424966 0 4.503293 0 +N N45 1 0.17028934 0.69241832 0.26406076 1 0 0.076458 0.425012 0 4.502992 0 +N N46 1 0.75178183 0.26505155 0.85031075 1 0 -0.209815 -0.400648 0 2.64909 0 +N N47 1 0.24822146 0.73494788 0.14968645 1 0 -0.209942 -0.400852 0 2.648559 0 +O O48 1 0.57643641 0.95222157 0.77152119 1 0 -0.251043 -0.455861 0 2.19801 0 +O O49 1 0.42355824 0.04778456 0.22847605 1 0 -0.251091 -0.455836 0 2.198454 0 +O O50 1 0.48700796 0.67402207 0.87199469 1 0 -0.266186 -0.482432 0 2.212733 0 +O O51 1 0.51299881 0.32598297 0.12800365 1 0 -0.266229 -0.482538 0 2.211988 0 diff --git a/qmof_database/relaxed_structures/qmof-d5ca1d2.cif b/qmof_database/relaxed_structures/qmof-d5ca1d2.cif new file mode 100644 index 0000000000000000000000000000000000000000..5ece8da2f94848359731fb32fd21a8171f9a0c89 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d5ca1d2.cif @@ -0,0 +1,381 @@ +# generated using pymatgen +data_ZnH10C10N3O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.33255327 +_cell_length_b 20.42047193 +_cell_length_c 22.51832082 +_cell_angle_alpha 90.00027285 +_cell_angle_beta 90.00020699 +_cell_angle_gamma 98.74346004 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH10C10N3O5 +_chemical_formula_sum 'Zn12 H120 C120 N36 O60' +_cell_volume 3787.06995265 +_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 +Zn Zn0 1 0.42886192 0.27300832 0.63477778 1 1.360799 0 0.688978 0.949397 0 2.278027 0 +Zn Zn1 1 0.57113008 0.22699381 0.13478135 1 1.360846 0 0.688967 0.949337 0 2.278078 0 +Zn Zn2 1 0.57113015 0.72699213 0.36521656 1 1.360743 0 0.688907 0.949357 0 2.278273 0 +Zn Zn3 1 0.42887487 0.77300917 0.86522187 1 1.360526 0 0.688884 0.949368 0 2.27823 0 +Zn Zn4 1 0.47813443 0.35478691 0.74892415 1 1.291773 0 0.710408 0.850502 0 2.380003 0 +Zn Zn5 1 0.52186269 0.14521296 0.24892731 1 1.291599 0 0.71048 0.850653 0 2.379678 0 +Zn Zn6 1 0.52185781 0.64521404 0.25107551 1 1.291593 0 0.710409 0.850587 0 2.379866 0 +Zn Zn7 1 0.47814947 0.85478660 0.75107946 1 1.291953 0 0.710383 0.850474 0 2.379931 0 +Zn Zn8 1 0.40360643 0.32327212 0.96721962 1 1.311463 0 0.676734 0.881573 0 2.246796 0 +Zn Zn9 1 0.59638710 0.17672508 0.46722168 1 1.311469 0 0.676701 0.881507 0 2.246822 0 +Zn Zn10 1 0.59633791 0.67672911 0.03277738 1 1.311847 0 0.676812 0.8816 0 2.246459 0 +Zn Zn11 1 0.40366833 0.82326773 0.53277532 1 1.31203 0 0.676764 0.881523 0 2.246751 0 +H H12 1 0.58509978 0.39311664 0.60370522 1 0.657176 0 0.282519 0.382701 0 0.969002 0 +H H13 1 0.41489426 0.10688531 0.10370362 1 0.657122 0 0.28258 0.382799 0 0.968845 0 +H H14 1 0.41491170 0.60688093 0.39629400 1 0.657093 0 0.282601 0.382809 0 0.968842 0 +H H15 1 0.58510142 0.89312209 0.89629604 1 0.657045 0 0.282559 0.382778 0 0.968885 0 +H H16 1 0.72009582 0.34228619 0.61651522 1 0.625203 0 0.323996 0.413172 0 0.865049 0 +H H17 1 0.27990489 0.15772080 0.11651454 1 0.625162 0 0.323993 0.413152 0 0.864959 0 +H H18 1 0.27991359 0.65771235 0.38348400 1 0.625337 0 0.323978 0.413211 0 0.865074 0 +H H19 1 0.72008512 0.84228409 0.88348334 1 0.625306 0 0.324038 0.413285 0 0.864982 0 +H H20 1 0.30775518 0.33645602 0.55176098 1 0.648687 0 0.281317 0.384876 0 0.961578 0 +H H21 1 0.69224957 0.16354715 0.05176134 1 0.648678 0 0.281326 0.384872 0 0.961555 0 +H H22 1 0.69226746 0.66354259 0.44822536 1 0.648422 0 0.281355 0.384936 0 0.96147 0 +H H23 1 0.30774490 0.83645678 0.94823166 1 0.64848 0 0.281372 0.384995 0 0.961421 0 +H H24 1 0.39033339 0.27883821 0.52012135 1 0.645294 0 0.28477 0.371402 0 0.973878 0 +H H25 1 0.60966481 0.22116424 0.02012406 1 0.645321 0 0.284733 0.371232 0 0.974086 0 +H H26 1 0.60968307 0.72115295 0.47987521 1 0.645397 0 0.284727 0.371236 0 0.974027 0 +H H27 1 0.39032022 0.77884360 0.97988005 1 0.64525 0 0.284693 0.371225 0 0.974072 0 +H H28 1 0.17313907 0.23266183 0.94478021 1 0.651289 0 0.283668 0.375536 0 0.968974 0 +H H29 1 0.82686020 0.26733180 0.44478296 1 0.651364 0 0.283672 0.375531 0 0.969001 0 +H H30 1 0.82681505 0.76733301 0.05521368 1 0.651909 0 0.283634 0.375419 0 0.969158 0 +H H31 1 0.17317926 0.73266688 0.55521315 1 0.651933 0 0.283663 0.375476 0 0.969094 0 +H H32 1 0.11564580 0.24655977 0.00993696 1 0.603616 0 0.322867 0.406192 0 0.868737 0 +H H33 1 0.88433596 0.25343711 0.50994192 1 0.603451 0 0.322854 0.40617 0 0.868813 0 +H H34 1 0.88427243 0.75344580 0.99005072 1 0.603157 0 0.32286 0.406087 0 0.868815 0 +H H35 1 0.11571930 0.74655868 0.49005108 1 0.603357 0 0.322863 0.406158 0 0.868758 0 +H H36 1 0.09173354 0.41708566 0.83971987 1 0.077542 0 0.116013 0.117311 0 0.994293 0 +H H37 1 0.90827633 0.08291728 0.33971751 1 0.07753 0 0.116051 0.117427 0 0.99438 0 +H H38 1 0.90824977 0.58292415 0.16027535 1 0.07765 0 0.115992 0.117306 0 0.994272 0 +H H39 1 0.09175248 0.91706453 0.66027372 1 0.07771 0 0.116036 0.117304 0 0.994405 0 +H H40 1 0.25386975 0.48307038 0.85131468 1 0.121052 0 0.115069 0.119481 0 1.009968 0 +H H41 1 0.74615657 0.01693121 0.35131670 1 0.121588 0 0.115127 0.119589 0 1.009956 0 +H H42 1 0.74613451 0.51693754 0.14867566 1 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0 2.348154 0 +O O294 1 0.60767747 0.65265973 0.16827945 1 -1.183093 0 -0.311495 -0.537656 0 2.347617 0 +O O295 1 0.39232969 0.84733249 0.66828281 1 -1.182755 0 -0.311444 -0.537726 0 2.347696 0 +O O296 1 0.31406384 0.34262756 0.68609517 1 -1.18132 0 -0.334019 -0.584313 0 2.492567 0 +O O297 1 0.68593598 0.15737491 0.18609638 1 -1.181233 0 -0.334079 -0.584435 0 2.492455 0 +O O298 1 0.68593853 0.65737145 0.31390094 1 -1.181082 0 -0.334046 -0.584314 0 2.492588 0 +O O299 1 0.31405626 0.84262604 0.81390506 1 -1.181067 0 -0.334011 -0.584305 0 2.492517 0 +O O300 1 0.05275959 0.31937394 0.65699997 1 -1.166853 0 -0.325831 -0.521847 0 2.032561 0 +O O301 1 0.94724143 0.18062935 0.15700696 1 -1.166653 0 -0.325841 -0.521815 0 2.032511 0 +O O302 1 0.94724673 0.68062608 0.34299081 1 -1.166598 0 -0.325804 -0.52172 0 2.032747 0 +O O303 1 0.05276232 0.81938055 0.84299803 1 -1.166898 0 -0.325864 -0.521839 0 2.032745 0 +O O304 1 0.63259300 0.62743404 0.95794087 1 -1.180399 0 -0.322989 -0.556511 0 2.35469 0 +O O305 1 0.36740264 0.87256878 0.45794345 1 -1.180354 0 -0.323069 -0.556553 0 2.354525 0 +O O306 1 0.36727509 0.37256537 0.04205125 1 -1.179855 0 -0.323053 -0.556679 0 2.354127 0 +O O307 1 0.63272577 0.12743030 0.54205178 1 -1.180174 0 -0.323027 -0.556565 0 2.354151 0 +O O308 1 0.58536400 0.71461904 0.90431402 1 -1.207678 0 -0.320203 -0.576916 0 2.362234 0 +O O309 1 0.41467205 0.78538413 0.40431718 1 -1.207751 0 -0.320197 -0.576999 0 2.362447 0 +O O310 1 0.41472784 0.28540956 0.09565545 1 -1.208079 0 -0.320279 -0.576709 0 2.36298 0 +O O311 1 0.58523811 0.21458777 0.59565584 1 -1.20817 0 -0.320327 -0.576823 0 2.363073 0 +O O312 1 0.54222686 0.76765819 0.77076951 1 -1.193469 0 -0.332794 -0.598908 0 2.474778 0 +O O313 1 0.45776468 0.73233804 0.27076629 1 -1.193443 0 -0.332827 -0.599 0 2.474626 0 +O O314 1 0.45776194 0.23233631 0.22922616 1 -1.193593 0 -0.3327 -0.598722 0 2.474501 0 +O O315 1 0.54224182 0.26766594 0.72922938 1 -1.193532 0 -0.332754 -0.598793 0 2.47453 0 +O O316 1 0.75358012 0.78344111 0.70716192 1 -1.174759 0 -0.331583 -0.544114 0 2.060223 0 +O O317 1 0.24641411 0.71656465 0.20715568 1 -1.174949 0 -0.331619 -0.544139 0 2.060345 0 +O O318 1 0.24644269 0.21657531 0.29285373 1 -1.174928 0 -0.331577 -0.544046 0 2.060355 0 +O O319 1 0.75356869 0.28342637 0.79284798 1 -1.174906 0 -0.331542 -0.544049 0 2.060458 0 +O O320 1 0.29085908 0.41125702 0.54792692 1 -1.193201 0 -0.332205 -0.561578 0 2.158091 0 +O O321 1 0.70913806 0.08874163 0.04792476 1 -1.193201 0 -0.332275 -0.56168 0 2.157973 0 +O O322 1 0.70916904 0.58874013 0.45206209 1 -1.192465 0 -0.332153 -0.561543 0 2.157924 0 +O O323 1 0.29084903 0.91126176 0.95206735 1 -1.192983 0 -0.332227 -0.561647 0 2.157976 0 +O O324 1 0.54013824 0.45561085 0.58241022 1 -1.205519 0 -0.337048 -0.57618 0 2.20206 0 +O O325 1 0.45988164 0.04439010 0.08241330 1 -1.205521 0 -0.337088 -0.576257 0 2.202248 0 +O O326 1 0.45988989 0.54438630 0.41758412 1 -1.20534 0 -0.337091 -0.57617 0 2.202292 0 +O O327 1 0.54011953 0.95561584 0.91758769 1 -1.205465 0 -0.337011 -0.576098 0 2.20225 0 +O O328 1 0.27914849 0.68503326 0.59332608 1 -1.174402 0 -0.309073 -0.524346 0 2.120989 0 +O O329 1 0.72083974 0.81496188 0.09332668 1 -1.174671 0 -0.30898 -0.524281 0 2.12083 0 +O O330 1 0.72086023 0.31495638 0.40667003 1 -1.174602 0 -0.30912 -0.524407 0 2.121004 0 +O O331 1 0.27913842 0.18503653 0.90666632 1 -1.174634 0 -0.308949 -0.524263 0 2.120749 0 +O O332 1 0.49356734 0.73971449 0.54224838 1 -1.188734 0 -0.326191 -0.58676 0 2.379635 0 +O O333 1 0.50642819 0.76028237 0.04224756 1 -1.188761 0 -0.326136 -0.586743 0 2.379843 0 +O O334 1 0.50645461 0.26027521 0.45774906 1 -1.188777 0 -0.326096 -0.586592 0 2.379802 0 +O O335 1 0.49354688 0.23972098 0.95775121 1 -1.188946 0 -0.326106 -0.586497 0 2.379724 0 +O O336 1 0.61406313 0.35245165 0.62797739 1 -1.262669 0 -0.567484 -0.77491 0 2.177084 0 +O O337 1 0.38593462 0.14754997 0.12797637 1 -1.262613 0 -0.567506 -0.774901 0 2.176973 0 +O O338 1 0.38594388 0.64754343 0.37202050 1 -1.262746 0 -0.567514 -0.775038 0 2.177137 0 +O O339 1 0.61405985 0.85245742 0.87202152 1 -1.262622 0 -0.567516 -0.775055 0 2.177113 0 +O O340 1 0.32111236 0.28720946 0.55429838 1 -1.277666 0 -0.58305 -0.773047 0 2.141609 0 +O O341 1 0.67888984 0.21279321 0.05430070 1 -1.277829 0 -0.583008 -0.772866 0 2.141716 0 +O O342 1 0.67889740 0.71279008 0.44569418 1 -1.277705 0 -0.583056 -0.772936 0 2.141701 0 +O O343 1 0.32110944 0.78721073 0.94569807 1 -1.277572 0 -0.583044 -0.773 0 2.141699 0 +O O344 1 0.14548700 0.26845767 0.97222325 1 -1.237048 0 -0.57339 -0.748392 0 2.022171 0 +O O345 1 0.85450830 0.23153759 0.47222811 1 -1.236958 0 -0.573372 -0.748356 0 2.022278 0 +O O346 1 0.85445853 0.73154010 0.02776309 1 -1.237472 0 -0.573346 -0.748163 0 2.022361 0 +O O347 1 0.14554713 0.76846215 0.52776267 1 -1.237688 0 -0.573357 -0.74828 0 2.022325 0 diff --git a/qmof_database/relaxed_structures/qmof-d86cf1e.cif b/qmof_database/relaxed_structures/qmof-d86cf1e.cif new file mode 100644 index 0000000000000000000000000000000000000000..55944dfbf2360739dfcc5aeaaf15dc8af6b7d1b1 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-d86cf1e.cif @@ -0,0 +1,135 @@ +# generated using pymatgen +data_TlH10C8NO2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 7.71190115 +_cell_length_b 8.96271842 +_cell_length_c 14.50935137 +_cell_angle_alpha 89.99847718 +_cell_angle_beta 90.00040224 +_cell_angle_gamma 111.90412093 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural TlH10C8NO2 +_chemical_formula_sum 'Tl4 H40 C32 N4 O8' +_cell_volume 930.48201740 +_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 +Tl Tl0 1 0.39999840 0.78739651 0.09312382 1 0 1.087469 0 2.149541 0 0 0.972394 0 2.62043 0 0 1.018018 0 2.588965 0 0 0.503027 0.939658 0 2.642261 0 +Tl Tl1 1 0.09999425 0.21260705 0.59312970 1 0 1.087663 0 2.14965 0 0 0.972602 0 2.620578 0 0 1.018226 0 2.589105 0 0 0.503059 0.939848 0 2.642438 0 +Tl Tl2 1 0.59998249 0.21259978 0.90687859 1 0 1.087627 0 2.149497 0 0 0.97256 0 2.620416 0 0 1.018181 0 2.588947 0 0 0.503061 0.939818 0 2.642258 0 +Tl Tl3 1 0.90001466 0.78740018 0.40686926 1 0 1.087553 0 2.149442 0 0 0.972508 0 2.620316 0 0 1.018123 0 2.588857 0 0 0.503052 0.939766 0 2.642159 0 +H H4 1 0.53196255 0.94742554 0.75507307 1 0 0.08382 0 0.964929 0 0 0.096563 0 1.029147 0 0 0.099008 0 1.026944 0 0 0.105993 0.095017 0 1.03023 0 +H H5 1 0.96805532 0.05255489 0.25508093 1 0 0.083867 0 0.96486 0 0 0.096608 0 1.029102 0 0 0.099056 0 1.0269 0 0 0.10598 0.095071 0 1.030179 0 +H H6 1 0.46805137 0.05256612 0.24493761 1 0 0.083784 0 0.964961 0 0 0.096506 0 1.029192 0 0 0.09895 0 1.026993 0 0 0.105942 0.094972 0 1.030264 0 +H H7 1 0.03194639 0.94743550 0.74492355 1 0 0.083874 0 0.964753 0 0 0.096611 0 1.028991 0 0 0.099057 0 1.026788 0 0 0.105986 0.095059 0 1.030083 0 +H H8 1 0.75696299 0.82326310 0.13619431 1 0 0.132007 0 1.012692 0 0 0.152297 0 1.070801 0 0 0.153709 0 1.073885 0 0 0.080027 0.151074 0 1.069151 0 +H H9 1 0.74303908 0.17674176 0.63620681 1 0 0.132018 0 1.012645 0 0 0.152376 0 1.070659 0 0 0.153779 0 1.073754 0 0 0.080081 0.15116 0 1.069001 0 +H H10 1 0.24302803 0.17673565 0.86379707 1 0 0.131985 0 1.01268 0 0 0.15232 0 1.070732 0 0 0.153728 0 1.073821 0 0 0.08005 0.151105 0 1.069074 0 +H H11 1 0.25697040 0.82325468 0.36380594 1 0 0.132085 0 1.012666 0 0 0.152363 0 1.070783 0 0 0.153776 0 1.073862 0 0 0.080066 0.151138 0 1.069136 0 +H H12 1 0.72509666 0.82496107 0.01379525 1 0 0.146677 0 0.997642 0 0 0.164852 0 1.055312 0 0 0.167314 0 1.057305 0 0 0.08557 0.163045 0 1.053925 0 +H H13 1 0.77488218 0.17504792 0.51380926 1 0 0.146895 0 0.997567 0 0 0.165068 0 1.055238 0 0 0.167524 0 1.057238 0 0 0.085682 0.16326 0 1.05385 0 +H H14 1 0.27486915 0.17503634 0.98619337 1 0 0.146779 0 0.997598 0 0 0.164933 0 1.055301 0 0 0.167392 0 1.057298 0 0 0.085623 0.163126 0 1.053914 0 +H H15 1 0.22510730 0.82494721 0.48619659 1 0 0.146773 0 0.997659 0 0 0.164943 0 1.055318 0 0 0.167403 0 1.057312 0 0 0.085613 0.163136 0 1.053929 0 +H H16 1 0.64351727 0.63670344 0.07519981 1 0 0.164485 0 0.994771 0 0 0.177234 0 1.058523 0 0 0.180655 0 1.059021 0 0 0.088848 0.174189 0 1.059207 0 +H H17 1 0.85646540 0.36330044 0.57520964 1 0 0.164457 0 0.994835 0 0 0.177235 0 1.058567 0 0 0.180659 0 1.05906 0 0 0.088824 0.17419 0 1.059248 0 +H H18 1 0.35645090 0.36329039 0.92478950 1 0 0.164449 0 0.994838 0 0 0.177223 0 1.058566 0 0 0.180649 0 1.059058 0 0 0.088824 0.174179 0 1.059248 0 +H H19 1 0.14352662 0.63670671 0.42479828 1 0 0.164491 0 0.994871 0 0 0.177236 0 1.058622 0 0 0.180656 0 1.059121 0 0 0.088852 0.174191 0 1.059302 0 +H H20 1 0.18485205 0.45239659 0.80022948 1 0 0.075559 0 0.950875 0 0 0.084756 0 1.017956 0 0 0.087206 0 1.015808 0 0 0.114895 0.08268 0 1.020082 0 +H H21 1 0.31515499 0.54760981 0.30022518 1 0 0.075679 0 0.950738 0 0 0.084875 0 1.017821 0 0 0.087321 0 1.015681 0 0 0.114921 0.082798 0 1.019948 0 +H H22 1 0.81513873 0.54759855 0.19978051 1 0 0.075574 0 0.950972 0 0 0.084787 0 1.018021 0 0 0.087228 0 1.015885 0 0 0.114902 0.082748 0 1.020113 0 +H H23 1 0.68485262 0.45239742 0.69977309 1 0 0.07562 0 0.950973 0 0 0.084822 0 1.018023 0 0 0.087264 0 1.015884 0 0 0.114965 0.082748 0 1.020148 0 +H H24 1 0.13572089 0.81504027 0.20730189 1 0 0.125654 0 1.023109 0 0 0.143248 0 1.088384 0 0 0.144678 0 1.091126 0 0 0.080149 0.142488 0 1.085801 0 +H H25 1 0.36429138 0.18496311 0.70730090 1 0 0.125511 0 1.023148 0 0 0.143108 0 1.088448 0 0 0.144533 0 1.091198 0 0 0.080087 0.142353 0 1.085859 0 +H H26 1 0.86427581 0.18496571 0.79270740 1 0 0.125582 0 1.023158 0 0 0.143197 0 1.088425 0 0 0.144627 0 1.09117 0 0 0.080116 0.142442 0 1.085836 0 +H H27 1 0.63572945 0.81505379 0.29270288 1 0 0.125685 0 1.023198 0 0 0.143274 0 1.088472 0 0 0.144703 0 1.091212 0 0 0.080171 0.142516 0 1.085887 0 +H H28 1 0.03561666 0.74807282 0.09612500 1 0 0.156653 0 0.991267 0 0 0.176106 0 1.046545 0 0 0.178839 0 1.047648 0 0 0.088957 0.173558 0 1.046951 0 +H H29 1 0.46436969 0.25194018 0.59612464 1 0 0.156688 0 0.991249 0 0 0.176087 0 1.046593 0 0 0.178822 0 1.047693 0 0 0.088966 0.173539 0 1.046996 0 +H H30 1 0.96435532 0.25193903 0.90388292 1 0 0.156741 0 0.991264 0 0 0.176152 0 1.046565 0 0 0.178887 0 1.047666 0 0 0.089006 0.173606 0 1.046968 0 +H H31 1 0.53564382 0.74808388 0.40386743 1 0 0.156634 0 0.991322 0 0 0.176126 0 1.046526 0 0 0.178857 0 1.047629 0 0 0.088942 0.173581 0 1.046929 0 +H H32 1 0.17788141 0.95751171 0.11468466 1 0 0.148697 0 1.005018 0 0 0.165615 0 1.064487 0 0 0.168091 0 1.066563 0 0 0.083685 0.163687 0 1.063258 0 +H H33 1 0.32213161 0.04249940 0.61468725 1 0 0.148711 0 1.004935 0 0 0.165647 0 1.06438 0 0 0.168121 0 1.066458 0 0 0.083729 0.16372 0 1.06315 0 +H H34 1 0.82212539 0.04250272 0.88532257 1 0 0.148709 0 1.005018 0 0 0.165634 0 1.064493 0 0 0.168108 0 1.066576 0 0 0.08368 0.163707 0 1.063263 0 +H H35 1 0.67788198 0.95750666 0.38530827 1 0 0.148682 0 1.005103 0 0 0.165611 0 1.064556 0 0 0.168084 0 1.066635 0 0 0.083703 0.163685 0 1.063326 0 +H H36 1 0.54533412 0.88141442 0.58667534 1 0 0.106598 0 0.94591 0 0 0.12026 0 0.999125 0 0 0.123017 0 0.999369 0 0 0.110539 0.118392 0 0.999358 0 +H H37 1 0.95470450 0.11855924 0.08666759 1 0 0.106557 0 0.945802 0 0 0.120191 0 0.999074 0 0 0.122948 0 0.99932 0 0 0.110488 0.118322 0 0.999306 0 +H H38 1 0.45469358 0.11857611 0.41333740 1 0 0.106673 0 0.945863 0 0 0.120304 0 0.999114 0 0 0.12306 0 0.999356 0 0 0.110563 0.118435 0 0.999346 0 +H H39 1 0.04531570 0.88142286 0.91332723 1 0 0.106472 0 0.946013 0 0 0.120219 0 0.999138 0 0 0.122976 0 0.999383 0 0 0.11055 0.118351 0 0.999364 0 +H H40 1 0.37386536 0.59601000 0.53524711 1 0 0.088907 0 0.959039 0 0 0.097406 0 1.023635 0 0 0.100563 0 1.020433 0 0 0.11868 0.094739 0 1.026662 0 +H H41 1 0.12615266 0.40397588 0.03524451 1 0 0.088933 0 0.959284 0 0 0.097433 0 1.02387 0 0 0.100584 0 1.020671 0 0 0.118703 0.094767 0 1.026898 0 +H H42 1 0.62617612 0.40397940 0.46476012 1 0 0.088898 0 0.959267 0 0 0.097482 0 1.023736 0 0 0.100632 0 1.020536 0 0 0.11874 0.094817 0 1.026761 0 +H H43 1 0.87382880 0.59600962 0.96475169 1 0 0.088888 0 0.958972 0 0 0.097429 0 1.023537 0 0 0.100587 0 1.020328 0 0 0.118637 0.094763 0 1.026565 0 +C C44 1 0.35855332 0.70392409 0.79009976 1 0 -0.110002 0 3.748626 0 0 -0.083174 0 3.980871 0 0 -0.095519 0 4.004954 0 0 -0.014081 -0.076056 0 3.966001 0 +C C45 1 0.14145278 0.29607436 0.29010244 1 0 -0.110187 0 3.749004 0 0 -0.083351 0 3.981236 0 0 -0.095619 0 4.005215 0 0 -0.014123 -0.07624 0 3.966384 0 +C C46 1 0.64145281 0.29606753 0.20990264 1 0 -0.110162 0 3.748924 0 0 -0.083323 0 3.981089 0 0 -0.095572 0 4.005048 0 0 -0.014056 -0.076213 0 3.966246 0 +C C47 1 0.85853673 0.70391478 0.70989169 1 0 -0.109739 0 3.748481 0 0 -0.083039 0 3.980863 0 0 -0.095318 0 4.004851 0 0 -0.013901 -0.075925 0 3.966003 0 +C C48 1 0.45881381 0.82616367 0.72880743 1 0 -0.016518 0 3.714293 0 0 -0.043774 0 3.95698 0 0 -0.039034 0 3.976101 0 0 -0.061985 -0.046749 0 3.943363 0 +C C49 1 0.04120592 0.17382918 0.22881383 1 0 -0.01653 0 3.714066 0 0 -0.0438 0 3.956771 0 0 -0.039086 0 3.975876 0 0 -0.061982 -0.046781 0 3.943153 0 +C C50 1 0.54119542 0.17382916 0.27119773 1 0 -0.016309 0 3.713785 0 0 -0.043522 0 3.956391 0 0 -0.03881 0 3.975484 0 0 -0.061906 -0.046504 0 3.942779 0 +C C51 1 0.95880985 0.82615769 0.77118651 1 0 -0.016631 0 3.713574 0 0 -0.043874 0 3.956379 0 0 -0.039152 0 3.975482 0 0 -0.062027 -0.046841 0 3.942767 0 +C C52 1 0.66581439 0.76459163 0.07842637 1 0 -0.638641 0 3.518901 0 0 -0.687187 0 3.767778 0 0 -0.702797 0 3.775748 0 0 -0.336286 -0.67674 0 3.764004 0 +C C53 1 0.83419894 0.23541107 0.57843822 1 0 -0.638948 0 3.519112 0 0 -0.687576 0 3.768013 0 0 -0.703171 0 3.775982 0 0 -0.336451 -0.677135 0 3.764229 0 +C C54 1 0.33417666 0.23540112 0.92156501 1 0 -0.638769 0 3.519007 0 0 -0.687359 0 3.767907 0 0 -0.702958 0 3.775863 0 0 -0.336391 -0.676915 0 3.764114 0 +C C55 1 0.16581520 0.76459020 0.42156901 1 0 -0.638882 0 3.519148 0 0 -0.687406 0 3.768024 0 0 -0.703014 0 3.775987 0 0 -0.33641 -0.676958 0 3.764252 0 +C C56 1 0.26611215 0.54963170 0.75419230 1 0 0.11842 0 3.707217 0 0 0.080767 0 3.957464 0 0 0.088809 0 3.975568 0 0 0.053408 0.075093 0 3.945259 0 +C C57 1 0.23386165 0.45036818 0.25419415 1 0 0.118215 0 3.706791 0 0 0.080552 0 3.95704 0 0 0.088574 0 3.975128 0 0 0.053337 0.074879 0 3.94484 0 +C C58 1 0.73386849 0.45036099 0.24580666 1 0 0.118479 0 3.707334 0 0 0.080803 0 3.957573 0 0 0.088822 0 3.975659 0 0 0.053441 0.0751 0 3.945364 0 +C C59 1 0.76612544 0.54963654 0.74579447 1 0 0.118402 0 3.707645 0 0 0.080793 0 3.957887 0 0 0.088821 0 3.975975 0 0 0.053265 0.075118 0 3.94569 0 +C C60 1 0.35141173 0.73515107 0.89146309 1 0 0.631913 0 3.973811 0 0 0.583553 0 4.261988 0 0 0.617718 0 4.256865 0 0 0.2015 0.560783 0 4.264148 0 +C C61 1 0.14859586 0.26484766 0.39145459 1 0 0.632089 0 3.973668 0 0 0.583769 0 4.261758 0 0 0.617918 0 4.256629 0 0 0.20147 0.561002 0 4.26391 0 +C C62 1 0.64859840 0.26487417 0.10854070 1 0 0.632006 0 3.974003 0 0 0.58371 0 4.262064 0 0 0.61785 0 4.256939 0 0 0.201478 0.560941 0 4.264221 0 +C C63 1 0.85139548 0.73513668 0.60853955 1 0 0.631793 0 3.973656 0 0 0.583506 0 4.261781 0 0 0.617658 0 4.256654 0 0 0.201368 0.560737 0 4.263932 0 +C C64 1 0.15575496 0.83330289 0.13276089 1 0 -0.64785 0 3.531295 0 0 -0.695455 0 3.780339 0 0 -0.710723 0 3.788117 0 0 -0.338253 -0.685225 0 3.775549 0 +C C65 1 0.34423485 0.16670489 0.63275806 1 0 -0.647771 0 3.531314 0 0 -0.695348 0 3.780411 0 0 -0.710615 0 3.788188 0 0 -0.338254 -0.685122 0 3.775607 0 +C C66 1 0.84423186 0.16670423 0.86724772 1 0 -0.647852 0 3.531345 0 0 -0.695451 0 3.7804 0 0 -0.710719 0 3.788176 0 0 -0.338261 -0.685224 0 3.7756 0 +C C67 1 0.65576258 0.83331188 0.36723677 1 0 -0.647831 0 3.531506 0 0 -0.695482 0 3.780496 0 0 -0.710742 0 3.788276 0 0 -0.338308 -0.685257 0 3.775705 0 +C C68 1 0.46515546 0.78989156 0.63592075 1 0 -0.127777 0 3.748734 0 0 -0.137107 0 3.999363 0 0 -0.145021 0 4.020794 0 0 -0.08427 -0.131649 0 3.983919 0 +C C69 1 0.03484865 0.21011015 0.13591964 1 0 -0.127746 0 3.748532 0 0 -0.137036 0 3.999172 0 0 -0.144956 0 4.020613 0 0 -0.084216 -0.131574 0 3.983728 0 +C C70 1 0.53485397 0.21011688 0.36409269 1 0 -0.128072 0 3.748377 0 0 -0.137391 0 3.999052 0 0 -0.145308 0 4.020483 0 0 -0.084469 -0.131928 0 3.98361 0 +C C71 1 0.96514269 0.78987419 0.86407794 1 0 -0.127722 0 3.748793 0 0 -0.137102 0 3.999445 0 0 -0.145024 0 4.020883 0 0 -0.084298 -0.131637 0 3.984 0 +C C72 1 0.37104860 0.63173763 0.60685856 1 0 0.137112 0 3.690853 0 0 0.104512 0 3.946297 0 0 0.112575 0 3.962443 0 0 0.054827 0.100281 0 3.933973 0 +C C73 1 0.12895597 0.36825698 0.10684897 1 0 0.13698 0 3.691228 0 0 0.104341 0 3.9467 0 0 0.112413 0 3.962852 0 0 0.05478 0.100107 0 3.934382 0 +C C74 1 0.62898424 0.36826492 0.39314936 1 0 0.137103 0 3.69106 0 0 0.104431 0 3.946517 0 0 0.112505 0 3.962669 0 0 0.054903 0.100197 0 3.934193 0 +C C75 1 0.87101171 0.63172965 0.89313758 1 0 0.13714 0 3.690877 0 0 0.104479 0 3.946371 0 0 0.112551 0 3.962515 0 0 0.054822 0.100242 0 3.93406 0 +N N76 1 0.27142185 0.51371788 0.66479371 1 0 -0.345693 0 3.181635 0 0 -0.281019 0 3.445529 0 0 -0.298446 0 3.463993 0 0 -0.309155 -0.267847 0 3.430706 0 +N N77 1 0.22857950 0.48628254 0.16478323 1 0 -0.345391 0 3.181096 0 0 -0.280684 0 3.444953 0 0 -0.298112 0 3.463424 0 0 -0.309011 -0.267512 0 3.430133 0 +N N78 1 0.72857826 0.48628091 0.33520938 1 0 -0.345556 0 3.181503 0 0 -0.280889 0 3.445423 0 0 -0.298317 0 3.463892 0 0 -0.30916 -0.26772 0 3.430618 0 +N N79 1 0.77140429 0.51370537 0.83519506 1 0 -0.345761 0 3.181589 0 0 -0.281091 0 3.445494 0 0 -0.298521 0 3.463958 0 0 -0.309043 -0.267919 0 3.430682 0 +O O80 1 0.41489259 0.88051861 0.91928130 1 0 -0.681266 0 2.004791 0 0 -0.61388 0 2.24777 0 0 -0.643405 0 2.240924 0 0 -0.314415 -0.592274 0 2.250948 0 +O O81 1 0.08512445 0.11948014 0.41928462 1 0 -0.681332 0 2.004707 0 0 -0.613973 0 2.247668 0 0 -0.643502 0 2.240833 0 0 -0.314415 -0.592366 0 2.250841 0 +O O82 1 0.58510302 0.11949696 0.08071421 1 0 -0.681423 0 2.004267 0 0 -0.614049 0 2.247172 0 0 -0.643582 0 2.240341 0 0 -0.314548 -0.592466 0 2.250397 0 +O O83 1 0.91488682 0.88052351 0.58070744 1 0 -0.681313 0 2.004132 0 0 -0.613928 0 2.247054 0 0 -0.643461 0 2.240216 0 0 -0.314454 -0.592335 0 2.250262 0 +O O84 1 0.28486592 0.61487953 0.94511694 1 0 -0.636259 0 1.943774 0 0 -0.578014 0 2.175528 0 0 -0.60531 0 2.168538 0 0 -0.311653 -0.558184 0 2.179718 0 +O O85 1 0.21513928 0.38511800 0.44511635 1 0 -0.636319 0 1.943466 0 0 -0.5781 0 2.175217 0 0 -0.605394 0 2.168215 0 0 -0.311625 -0.558267 0 2.179404 0 +O O86 1 0.71515514 0.38514096 0.05488891 1 0 -0.636232 0 1.944268 0 0 -0.578007 0 2.175938 0 0 -0.605292 0 2.168928 0 0 -0.311544 -0.558175 0 2.180131 0 +O O87 1 0.78486603 0.61488082 0.55487434 1 0 -0.636233 0 1.944053 0 0 -0.578025 0 2.175812 0 0 -0.605313 0 2.168806 0 0 -0.311578 -0.558188 0 2.17999 0 diff --git a/qmof_database/relaxed_structures/qmof-e651703.cif b/qmof_database/relaxed_structures/qmof-e651703.cif new file mode 100644 index 0000000000000000000000000000000000000000..655c5ccadeffb7a1e44ed1f24c8c896121d2efea --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-e651703.cif @@ -0,0 +1,213 @@ +# generated using pymatgen +data_AlH13C19(NO5)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.65303387 +_cell_length_b 23.26885818 +_cell_length_c 26.38637642 +_cell_angle_alpha 78.75974225 +_cell_angle_beta 89.87789137 +_cell_angle_gamma 90.23628731 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural AlH13C19(NO5)2 +_chemical_formula_sum 'Al4 H52 C76 N8 O40' +_cell_volume 4006.42986260 +_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 0.77707880 0.74988304 0.25131574 1 2.501939 0 0.403124 1.640611 0 2.589044 0 +Al Al1 1 0.21624715 0.25092430 0.75070271 1 2.499605 0 0.401762 1.641761 0 2.585161 0 +Al Al2 1 0.27696735 0.75156591 0.24976364 1 2.500346 0 0.401656 1.641581 0 2.589507 0 +Al Al3 1 0.71600287 0.25098038 0.75041361 1 2.501577 0 0.403555 1.643695 0 2.578774 0 +H H4 1 0.25021342 0.32009289 0.88516168 1 0.096631 0 0.11513 0.120187 0 0.980237 0 +H H5 1 0.73160045 0.61306743 0.16931426 1 0.105986 0 0.114097 0.119551 0 0.981175 0 +H H6 1 0.76209231 0.11747008 0.66804985 1 0.097862 0 0.113029 0.118043 0 0.983635 0 +H H7 1 0.22456774 0.88568293 0.33254335 1 0.115522 0 0.113692 0.11951 0 0.98236 0 +H H8 1 0.24216007 0.38219364 0.95246343 1 0.085594 0 0.109066 0.113081 0 1.013175 0 +H H9 1 0.73792748 0.54833697 0.10388509 1 0.097196 0 0.106864 0.113522 0 1.007145 0 +H H10 1 0.76234201 0.05456424 0.60120190 1 0.108321 0 0.106152 0.113682 0 1.020352 0 +H H11 1 0.22536610 0.95001879 0.39824883 1 0.087233 0 0.10483 0.110999 0 1.020221 0 +H H12 1 0.68506260 0.39304867 0.82582505 1 0.141687 0 0.122322 0.137966 0 0.982804 0 +H H13 1 0.32348474 0.67621202 0.12069191 1 0.114655 0 0.121834 0.136353 0 0.987869 0 +H H14 1 0.16146260 0.17312599 0.62333549 1 0.142421 0 0.121169 0.136212 0 0.98775 0 +H H15 1 0.82360879 0.82948086 0.37829353 1 0.1587 0 0.121772 0.135983 0 0.988242 0 +H H16 1 0.02921288 0.54012191 0.90769233 1 0.090081 0 0.114006 0.133844 0 0.973992 0 +H H17 1 0.97198422 0.45766388 0.09533062 1 0.066646 0 0.109445 0.12099 0 0.993255 0 +H H18 1 0.57241603 0.96368958 0.59179198 1 0.085109 0 0.11242 0.128681 0 0.980378 0 +H H19 1 0.41650423 0.03999254 0.40739309 1 0.106256 0 0.104827 0.114252 0 1.024096 0 +H H20 1 0.27114920 0.42742669 0.52628476 1 0.17311 0 0.129657 0.148137 0 0.983273 0 +H H21 1 0.73128732 0.57387422 0.47531129 1 0.155509 0 0.129359 0.147142 0 0.983371 0 +H H22 1 0.77137775 0.07382053 0.97423451 1 0.15515 0 0.128919 0.148132 0 0.982672 0 +H H23 1 0.23339897 0.92478651 0.02417073 1 0.18411 0 0.130045 0.149045 0 0.98064 0 +H H24 1 0.80409512 0.64307993 0.98978521 1 0.065811 0 0.092715 0.055922 0 1.024612 0 +H H25 1 0.83266193 0.64478284 0.92235923 1 0.031245 0 0.09597 0.059058 0 0.964927 0 +H H26 1 0.05754463 0.72376862 0.98428004 1 0.018472 0 0.089094 0.081986 0 0.980374 0 +H H27 1 0.08645005 0.72620227 0.91733177 1 0.017533 0 0.092367 0.085347 0 0.967311 0 +H H28 1 0.71962042 0.75403843 0.90314069 1 0.048683 0 0.084528 0.108468 0 1.006015 0 +H H29 1 0.84800346 0.80491447 0.93376445 1 0.013049 0 0.084315 0.112171 0 1.008156 0 +H H30 1 0.68898044 0.75049125 0.97045360 1 0.013653 0 0.086094 0.120435 0 1.008249 0 +H H31 1 0.73987871 0.31160782 0.04192688 1 0.015437 0 0.102559 0.071747 0 0.957227 0 +H H32 1 0.66733240 0.37529706 0.99616747 1 0.068754 0 0.089594 0.048104 0 1.034596 0 +H H33 1 0.65042979 0.36036107 0.11429126 1 -0.015641 0 0.086605 0.07778 0 0.977084 0 +H H34 1 0.60024430 0.42689019 0.07056307 1 0.028557 0 0.091143 0.091949 0 0.984689 0 +H H35 1 0.31708622 0.38226240 0.03171680 1 0.00835 0 0.083601 0.110835 0 1.042031 0 +H H36 1 0.27734083 0.37153763 0.09886628 1 0.037783 0 0.086231 0.118062 0 1.003594 0 +H H37 1 0.36263730 0.31255321 0.07095255 1 0.027524 0 0.08153 0.103994 0 1.00435 0 +H H38 1 0.32258332 0.85984874 0.51141299 1 0.080009 0 0.093598 0.056576 0 1.018831 0 +H H39 1 0.35959363 0.85526758 0.57890645 1 0.044694 0 0.095564 0.05786 0 0.96518 0 +H H40 1 0.57259776 0.77999494 0.51164524 1 0.029716 0 0.089541 0.083747 0 0.980726 0 +H H41 1 0.61097919 0.77456602 0.57864844 1 0.025632 0 0.092586 0.08628 0 0.966731 0 +H H42 1 0.24486458 0.74658723 0.59581122 1 0.024238 0 0.084412 0.107488 0 1.006209 0 +H H43 1 0.36371769 0.69748081 0.56164192 1 0.009009 0 0.085174 0.113308 0 1.005193 0 +H H44 1 0.20376640 0.75349894 0.52851420 1 0.029643 0 0.086261 0.118956 0 1.005932 0 +H H45 1 0.12138999 0.16269083 0.43869700 1 0.046644 0 0.105843 0.077876 0 0.969348 0 +H H46 1 0.14936024 0.09333885 0.42076859 1 0.06261 0 0.102328 0.067466 0 0.983731 0 +H H47 1 0.42287520 0.20105254 0.38669498 1 0.045245 0 0.095938 0.093515 0 0.964162 0 +H H48 1 0.45713410 0.13322595 0.36756735 1 0.010766 0 0.089873 0.081564 0 0.987784 0 +H H49 1 0.11678966 0.14296530 0.32389987 1 0.01238 0 0.084781 0.107709 0 1.005738 0 +H H50 1 0.27259737 0.20398255 0.29869036 1 0.026338 0 0.08815 0.11476 0 1.001463 0 +H H51 1 0.07954934 0.21077812 0.34366228 1 0.042919 0 0.087223 0.112026 0 1.000851 0 +H H52 1 0.52173942 0.67676285 0.27845824 1 0.632477 0 0.35957 0.439673 0 0.840571 0 +H H53 1 0.46591866 0.32706597 0.72649923 1 0.619501 0 0.360557 0.442813 0 0.834446 0 +H H54 1 0.02406701 0.82498277 0.22293037 1 0.597427 0 0.358944 0.438913 0 0.840572 0 +H H55 1 0.96562457 0.17513872 0.77554793 1 0.629057 0 0.359223 0.440545 0 0.838767 0 +C C56 1 0.53118295 0.82455085 0.17184156 1 1.708564 0 0.283831 0.715006 0 4.15865 0 +C C57 1 0.47237252 0.17649571 0.82819927 1 1.692764 0 0.281451 0.711285 0 4.162551 0 +C C58 1 0.02705519 0.67633472 0.32876991 1 1.6931 0 0.282225 0.714429 0 4.157357 0 +C C59 1 0.96092419 0.32494684 0.67293478 1 1.70598 0 0.284202 0.715526 0 4.154163 0 +C C60 1 0.52642080 0.81675423 0.31094497 1 1.580973 0 0.267906 0.642842 0 4.107056 0 +C C61 1 0.45796544 0.18604442 0.69013417 1 1.570042 0 0.268693 0.64398 0 4.102255 0 +C C62 1 0.02825865 0.68512919 0.18976057 1 1.574033 0 0.268282 0.643551 0 4.107858 0 +C C63 1 0.97370733 0.31564712 0.81124220 1 1.570413 0 0.268421 0.639239 0 4.105857 0 +C C64 1 0.12496669 0.34955173 0.88736913 1 -0.052709 0 -0.068701 -0.068855 0 3.941469 0 +C C65 1 0.86249893 0.61209017 0.14460674 1 -0.014046 0 -0.070295 -0.068277 0 3.952393 0 +C C66 1 0.63064309 0.11523234 0.64391522 1 -0.002137 0 -0.069633 -0.064769 0 3.947071 0 +C C67 1 0.35598309 0.88820199 0.35660680 1 -0.078537 0 -0.072597 -0.071173 0 3.95176 0 +C C68 1 0.11970584 0.38392797 0.92488803 1 0.045081 0 -0.074358 -0.10838 0 3.941772 0 +C C69 1 0.86716110 0.57578823 0.10854396 1 -0.028607 0 -0.080164 -0.122141 0 3.95284 0 +C C70 1 0.62981766 0.07986274 0.60708688 1 -0.059215 0 -0.081377 -0.120684 0 3.944938 0 +C C71 1 0.35751526 0.92435815 0.39276756 1 -0.020127 0 -0.081855 -0.120855 0 3.951105 0 +C C72 1 0.96125204 0.42294221 0.92753262 1 0.021557 0 0.019299 0.069168 0 3.955216 0 +C C73 1 0.03341354 0.57466197 0.07574261 1 0.018578 0 0.019703 0.072024 0 3.946788 0 +C C74 1 0.46301009 0.07691321 0.57505189 1 0.071813 0 0.019241 0.072786 0 3.939017 0 +C C75 1 0.52380673 0.92733077 0.42500338 1 0.062844 0 0.018802 0.06929 0 3.943928 0 +C C76 1 0.80682628 0.42496720 0.89093278 1 0.159682 0 0.079089 0.014021 0 3.912223 0 +C C77 1 0.19455578 0.61248366 0.08090498 1 0.193595 0 0.082969 0.022889 0 3.908076 0 +C C78 1 0.29631427 0.11166474 0.58225618 1 0.188327 0 0.081097 0.022542 0 3.916321 0 +C C79 1 0.68921620 0.89160775 0.41879318 1 0.161596 0 0.082341 0.022712 0 3.908273 0 +C C80 1 0.80798783 0.39049200 0.85333082 1 0.006497 0 -0.067131 -0.12592 0 3.93971 0 +C C81 1 0.19418568 0.64841862 0.11730346 1 0.024815 0 -0.068646 -0.13086 0 3.941955 0 +C C82 1 0.29384740 0.14724073 0.61879701 1 0.012361 0 -0.068161 -0.126333 0 3.936728 0 +C C83 1 0.69168241 0.85576275 0.38233817 1 0.010702 0 -0.069463 -0.131372 0 3.944079 0 +C C84 1 0.96828710 0.35246720 0.85149629 1 0.019765 0 -0.01028 -0.031819 0 3.974171 0 +C C85 1 0.02763569 0.64806401 0.14968164 1 0.002339 0 -0.012137 -0.034973 0 3.980991 0 +C C86 1 0.46184805 0.14897067 0.65022780 1 -0.014258 0 -0.014294 -0.040884 0 3.981506 0 +C C87 1 0.52445414 0.85413246 0.35073403 1 0.001565 0 -0.012882 -0.035643 0 3.983349 0 +C C88 1 0.01296859 0.52180197 0.94881540 1 0.030047 0 -0.090536 -0.210637 0 3.958753 0 +C C89 1 0.98318362 0.47632275 0.05417995 1 -0.030602 0 -0.090222 -0.213348 0 3.981358 0 +C C90 1 0.53943589 0.98122989 0.55128994 1 0.026548 0 -0.087287 -0.201107 0 3.95844 0 +C C91 1 0.44649867 0.02336434 0.44815765 1 -0.047461 0 -0.102228 -0.238196 0 3.987975 0 +C C92 1 0.03979549 0.55852719 0.98412720 1 0.562306 0 0.082199 0.21499 0 4.053894 0 +C C93 1 0.96052478 0.43923041 0.01899238 1 0.481623 0 0.080048 0.202596 0 4.056366 0 +C C94 1 0.55402826 0.94415246 0.51602130 1 0.532907 0 0.075005 0.201152 0 4.063735 0 +C C95 1 0.42568072 0.06002670 0.48384359 1 0.456638 0 0.084484 0.21551 0 4.050425 0 +C C96 1 0.02344082 0.53605780 0.03750467 1 -0.002269 0 -0.013396 -0.017937 0 4.024679 0 +C C97 1 0.97330408 0.46198599 0.96562282 1 0.020863 0 -0.013614 -0.018317 0 4.021338 0 +C C98 1 0.51142830 0.96539407 0.46355621 1 -0.033054 0 -0.013354 -0.009467 0 4.025711 0 +C C99 1 0.47492311 0.03920991 0.53619880 1 0.094293 0 -0.012053 -0.010738 0 4.001266 0 +C C100 1 0.17720132 0.50384920 0.47263546 1 0.174984 0 0.097336 0.045198 0 3.866307 0 +C C101 1 0.82512701 0.49745932 0.52896484 1 0.250508 0 0.097971 0.045608 0 3.858529 0 +C C102 1 0.67771804 0.99656970 0.02735284 1 0.181563 0 0.096496 0.041946 0 3.86474 0 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0.08719057 1 -0.24644 0 -0.015322 -0.021593 0 4.080909 0 +C C115 1 0.46141792 0.09127087 0.91153514 1 -0.283673 0 -0.018158 -0.025177 0 4.082652 0 +C C116 1 0.96514299 0.36973938 0.62669245 1 0.192929 0 -0.007427 -0.136711 0 3.869521 0 +C C117 1 0.03097292 0.63122987 0.37471723 1 0.131597 0 -0.012819 -0.146516 0 3.882847 0 +C C118 1 0.46906561 0.13097786 0.87399420 1 0.124989 0 -0.011515 -0.141843 0 3.88163 0 +C C119 1 0.53517853 0.86884616 0.12525699 1 0.053118 0 -0.010328 -0.141525 0 3.878606 0 +C C120 1 0.90955682 0.65401208 0.95700264 1 0.382391 0 -0.068684 0.039818 0 3.878254 0 +C C121 1 0.97719998 0.71736763 0.94934170 1 0.032414 0 -0.167429 -0.123051 0 3.985825 0 +C C122 1 0.79859508 0.75907485 0.93860909 1 -0.063898 0 -0.244073 -0.3559 0 3.980213 0 +C C123 1 0.72811970 0.35961666 0.03525918 1 0.396664 0 -0.069976 0.035382 0 3.901066 0 +C C124 1 0.59312761 0.37882609 0.07540844 1 0.03797 0 -0.174578 -0.141595 0 3.994419 0 +C C125 1 0.37642966 0.36004980 0.06913742 1 -0.055401 0 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0.80135568 0.29656759 1 -1.256017 0 -0.237169 -0.594897 0 2.343806 0 +O O149 1 0.28824644 0.20708770 0.69943527 1 -1.258531 0 -0.236185 -0.594163 0 2.349433 0 +O O150 1 0.19936842 0.70170445 0.20320735 1 -1.256452 0 -0.235995 -0.593251 0 2.35092 0 +O O151 1 0.80942486 0.30881248 0.78827307 1 -1.256641 0 -0.237865 -0.598583 0 2.340927 0 +O O152 1 0.85472096 0.69392424 0.31182389 1 -1.229921 0 -0.220754 -0.57271 0 2.283305 0 +O O153 1 0.12718165 0.31345076 0.69637624 1 -1.235051 0 -0.221139 -0.578028 0 2.284993 0 +O O154 1 0.35837151 0.80845368 0.18996106 1 -1.233484 0 -0.220877 -0.572816 0 2.287716 0 +O O155 1 0.64238910 0.19985439 0.81482894 1 -1.231885 0 -0.223339 -0.572909 0 2.272768 0 +O O156 1 0.52566481 0.71505041 0.25592929 1 -1.431151 0 -0.447485 -0.994151 0 2.194554 0 +O O157 1 0.46691680 0.28715452 0.74594928 1 -1.417864 0 -0.446923 -0.996382 0 2.18827 0 +O O158 1 0.02623492 0.78648292 0.24508714 1 -1.396834 0 -0.44756 -0.994547 0 2.197865 0 +O O159 1 0.96525474 0.21483785 0.75566630 1 -1.428155 0 -0.447367 -0.996259 0 2.193579 0 +O O160 1 0.56072925 0.48744163 0.84950819 1 -0.442537 0 -0.14173 -0.340364 0 1.855347 0 +O O161 1 0.55963430 0.46693295 0.93453660 1 -0.449365 0 -0.117567 -0.321135 0 1.929623 0 +O O162 1 0.46803538 0.66093007 0.03700973 1 -0.442958 0 -0.127738 -0.340691 0 1.918602 0 +O O163 1 0.43965665 0.56603361 0.04051171 1 -0.444736 0 -0.117549 -0.320289 0 1.923813 0 +O O164 1 0.05116689 0.06036193 0.54666173 1 -0.44769 0 -0.122327 -0.327226 0 1.93534 0 +O O165 1 0.01700881 0.15573441 0.53842606 1 -0.456355 0 -0.135924 -0.340999 0 1.890297 0 +O O166 1 0.96847672 0.84645486 0.46171328 1 -0.454152 0 -0.126203 -0.336444 0 1.918152 0 +O O167 1 0.93476285 0.94147864 0.45599846 1 -0.454023 0 -0.120576 -0.323217 0 1.929132 0 +O O168 1 0.08585847 0.61690005 0.96710650 1 -1.074885 0 -0.209934 -0.255897 0 2.50521 0 +O O169 1 0.93324361 0.37995540 0.03742119 1 -1.070548 0 -0.206931 -0.252847 0 2.528955 0 +O O170 1 0.60707393 0.88619541 0.53254428 1 -1.066691 0 -0.211442 -0.257105 0 2.499284 0 +O O171 1 0.36288554 0.11687492 0.47085849 1 -1.074111 0 -0.186853 -0.216453 0 2.551252 0 +O O172 1 0.46932081 0.45985574 0.45068075 1 -0.445152 0 -0.132597 -0.331331 0 1.881142 0 +O O173 1 0.42366210 0.55325091 0.41800900 1 -0.429393 0 -0.10887 -0.307653 0 1.926161 0 +O O174 1 0.53235831 0.54159957 0.55031738 1 -0.449316 0 -0.13041 -0.330812 0 1.887526 0 +O O175 1 0.57812258 0.44834327 0.58359636 1 -0.432214 0 -0.107035 -0.305124 0 1.926945 0 +O O176 1 0.96462377 0.04204922 0.05103652 1 -0.443712 0 -0.134551 -0.332359 0 1.87229 0 +O O177 1 0.92672475 0.94745845 0.08041677 1 -0.441081 0 -0.10931 -0.309408 0 1.926449 0 +O O178 1 0.04076520 0.95652215 0.94715671 1 -0.449395 0 -0.130136 -0.329031 0 1.875352 0 +O O179 1 0.07671485 0.05135823 0.91865814 1 -0.429533 0 -0.108281 -0.308112 0 1.92659 0 diff --git a/qmof_database/relaxed_structures/qmof-f07cf64.cif b/qmof_database/relaxed_structures/qmof-f07cf64.cif new file mode 100644 index 0000000000000000000000000000000000000000..bbbbc2a32f12f879052668fd6ee3fd1b6aab79d4 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f07cf64.cif @@ -0,0 +1,78 @@ +# generated using pymatgen +data_H8PbC10(BrN)2 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.29670382 +_cell_length_b 9.23032252 +_cell_length_c 9.22964971 +_cell_angle_alpha 64.05572189 +_cell_angle_beta 78.44408160 +_cell_angle_gamma 78.45339045 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural H8PbC10(BrN)2 +_chemical_formula_sum 'H16 Pb2 C20 Br4 N4' +_cell_volume 617.60136909 +_cell_formula_units_Z 2 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_bader_spin_density + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +H H0 1 0.93606203 0.33040901 0.98547424 1 0 0.101173 0.072429 0 1.048275 0 +H H1 1 0.56381938 0.01464328 0.66961809 1 0 0.101362 0.073031 0 1.048045 0 +H H2 1 0.06390123 0.66948402 0.01447916 1 0 0.101145 0.072543 0 1.048182 0 +H H3 1 0.43610422 0.98532672 0.33036239 1 0 0.101391 0.072981 0 1.048039 0 +H H4 1 0.80570801 0.62115234 0.85758350 1 0 0.091944 0.108417 0 1.04809 0 +H H5 1 0.69417476 0.14253638 0.37881381 1 0 0.092041 0.108373 0 1.048113 0 +H H6 1 0.19422597 0.37877556 0.14246150 1 0 0.092041 0.10854 0 1.047963 0 +H H7 1 0.30583919 0.85748528 0.62119361 1 0 0.091962 0.108277 0 1.048138 0 +H H8 1 0.92886764 0.79874443 0.57503107 1 0 0.09677 0.108194 0 1.009986 0 +H H9 1 0.57108290 0.42503847 0.20120120 1 0 0.096903 0.108262 0 1.009744 0 +H H10 1 0.07118847 0.20126462 0.42505890 1 0 0.096839 0.108379 0 1.009977 0 +H H11 1 0.42895514 0.57502454 0.79878678 1 0 0.096852 0.108222 0 1.009918 0 +H H12 1 0.16379447 0.68152317 0.43438764 1 0 0.101638 0.109572 0 1.0288 0 +H H13 1 0.33617624 0.56561068 0.31847666 1 0 0.101668 0.109582 0 1.02906 0 +H H14 1 0.83616325 0.31852446 0.56553598 1 0 0.101606 0.109591 0 1.029284 0 +H H15 1 0.66379355 0.43441937 0.68152520 1 0 0.101673 0.109668 0 1.029115 0 +Pb Pb16 1 0.25004266 0.06207046 0.93795725 1 0 0.417617 0.73811 0 2.249943 0 +Pb Pb17 1 0.75001917 0.93795157 0.06208151 1 0 0.417742 0.738184 0 2.249255 0 +C C18 1 0.98303128 0.41311543 0.86334299 1 0 0.045928 0.087971 0 3.953456 0 +C C19 1 0.51689019 0.13676878 0.58691270 1 0 0.045844 0.087359 0 3.952793 0 +C C20 1 0.01694000 0.58684739 0.13664080 1 0 0.046032 0.087994 0 3.953568 0 +C C21 1 0.48309191 0.86324275 0.41306051 1 0 0.045743 0.08712 0 3.953302 0 +C C22 1 0.91167096 0.57393676 0.79223685 1 0 -0.081818 -0.112631 0 3.950491 0 +C C23 1 0.58823790 0.20788225 0.42604407 1 0 -0.082144 -0.11304 0 3.951272 0 +C C24 1 0.08829202 0.42603261 0.20780078 1 0 -0.081875 -0.112808 0 3.951162 0 +C C25 1 0.41175660 0.79213786 0.57393069 1 0 -0.081949 -0.112687 0 3.950806 0 +C C26 1 0.97895103 0.67156889 0.63606215 1 0 -0.067697 -0.015998 0 3.948782 0 +C C27 1 0.52099248 0.36401707 0.32840948 1 0 -0.067518 -0.015499 0 3.948487 0 +C C28 1 0.02108531 0.32841301 0.36399576 1 0 -0.06764 -0.016061 0 3.949197 0 +C C29 1 0.47902009 0.63600574 0.67159117 1 0 -0.067515 -0.015404 0 3.948592 0 +C C30 1 0.11235166 0.60514807 0.55662931 1 0 -0.079284 -0.149265 0 3.933798 0 +C C31 1 0.38758410 0.44340969 0.39487046 1 0 -0.079327 -0.149372 0 3.933901 0 +C C32 1 0.88763806 0.39487091 0.44335655 1 0 -0.079225 -0.149281 0 3.933767 0 +C C33 1 0.61239885 0.55660451 0.60512958 1 0 -0.079405 -0.149676 0 3.93322 0 +C C34 1 0.17867956 0.44228828 0.63552985 1 0 0.12265 0.166943 0 3.975554 0 +C C35 1 0.32125907 0.36456998 0.55775358 1 0 0.122524 0.166955 0 3.975871 0 +C C36 1 0.82131310 0.55777358 0.36447869 1 0 0.12243 0.166767 0 3.975753 0 +C C37 1 0.67875694 0.63546455 0.44219033 1 0 0.122714 0.167061 0 3.975203 0 +Br Br38 1 0.02925028 0.98146353 0.76662888 1 0 -0.242256 -0.490192 0 1.159404 0 +Br Br39 1 0.47104223 0.23343326 0.01848757 1 0 -0.242383 -0.490473 0 1.159162 0 +Br Br40 1 0.97086968 0.01839624 0.23352789 1 0 -0.242306 -0.490216 0 1.159012 0 +Br Br41 1 0.52897197 0.76657784 0.98142807 1 0 -0.242439 -0.490523 0 1.158696 0 +N N42 1 0.11354088 0.34966219 0.78778415 1 0 -0.297808 -0.254477 0 3.469775 0 +N N43 1 0.38639853 0.21234655 0.65036670 1 0 -0.297898 -0.254296 0 3.469703 0 +N N44 1 0.88647676 0.65034091 0.21219184 1 0 -0.297795 -0.254441 0 3.469709 0 +N N45 1 0.61358115 0.78769290 0.34959129 1 0 -0.297949 -0.254186 0 3.469755 0 diff --git a/qmof_database/relaxed_structures/qmof-f2ed1a3.cif b/qmof_database/relaxed_structures/qmof-f2ed1a3.cif new file mode 100644 index 0000000000000000000000000000000000000000..e1d3b5c9a1947e48b4660cdab9c8189f1d48b105 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f2ed1a3.cif @@ -0,0 +1,123 @@ +# generated using pymatgen +data_MnH6C9N2O5 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 6.97760422 +_cell_length_b 9.40916689 +_cell_length_c 14.51929152 +_cell_angle_alpha 104.19885360 +_cell_angle_beta 90.00014568 +_cell_angle_gamma 90.00005270 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural MnH6C9N2O5 +_chemical_formula_sum 'Mn4 H24 C36 N8 O20' +_cell_volume 924.12019215 +_cell_formula_units_Z 4 +loop_ + _symmetry_equiv_pos_site_id + _symmetry_equiv_pos_as_xyz + 1 'x, y, z' +loop_ + _atom_site_type_symbol + _atom_site_label + _atom_site_symmetry_multiplicity + _atom_site_fract_x + _atom_site_fract_y + _atom_site_fract_z + _atom_site_occupancy + _atom_site_pbe_cm5_charge + _atom_site_pbe_ddec_charge + _atom_site_pbe_ddec_spin_density + _atom_site_pbe_ddec_sum_bond_order + _atom_site_pbe_magmom +Mn Mn0 1 0.81119279 0.38894461 0.02879222 1 0.623797 1.002838 4.694806 2.257194 4.45 +Mn Mn1 1 0.31119154 0.61105864 0.47120859 1 0.623775 1.002848 4.694825 2.257198 4.45 +Mn Mn2 1 0.18880702 0.61105253 0.97120811 1 0.623789 1.002829 4.6948 2.257178 4.45 +Mn Mn3 1 0.68881113 0.38894726 0.52879385 1 0.623778 1.002821 4.694784 2.257211 4.45 +H H4 1 0.09825366 0.54378849 0.15145999 1 0.298759 0.388814 0.002484 0.945015 0.003 +H H5 1 0.59825383 0.45621451 0.34853984 1 0.298762 0.388838 0.002484 0.944976 0.003 +H H6 1 0.90174471 0.45620975 0.84854053 1 0.298751 0.388812 0.002484 0.945016 0.003 +H H7 1 0.40174741 0.54378592 0.65146103 1 0.298764 0.388839 0.002484 0.944974 0.003 +H H8 1 0.98869116 0.43157496 0.20228868 1 0.292218 0.384177 0.001217 0.964401 0.002 +H H9 1 0.48869180 0.56842632 0.29770997 1 0.292217 0.384199 0.001217 0.964375 0.002 +H H10 1 0.01130864 0.56842437 0.79771132 1 0.292212 0.384182 0.001218 0.964401 0.002 +H H11 1 0.51130944 0.43157520 0.70229039 1 0.29224 0.384237 0.001217 0.964324 0.002 +H H12 1 0.77461083 0.73484270 0.78984113 1 0.312791 0.295055 0.000258 0.996672 0.0 +H H13 1 0.27461780 0.26515501 0.71016060 1 0.312758 0.294976 0.000258 0.996731 0.0 +H H14 1 0.22538467 0.26515555 0.21015732 1 0.312773 0.295027 0.000258 0.996672 0.0 +H H15 1 0.72538631 0.73484652 0.28984044 1 0.312802 0.295043 0.000258 0.996614 0.0 +H H16 1 0.75413778 0.04072035 0.79683032 1 0.110878 0.130707 -2e-06 1.003048 0.0 +H H17 1 0.25414413 0.95927623 0.70317051 1 0.110916 0.130762 -2e-06 1.003132 0.0 +H H18 1 0.24585773 0.95927679 0.20316864 1 0.110944 0.130787 -2e-06 1.003106 0.0 +H H19 1 0.74585997 0.04072639 0.29683002 1 0.110935 0.130794 -2e-06 1.003106 0.0 +H H20 1 0.13292702 0.99290521 0.96399400 1 0.11162 0.127173 -0.000259 1.015602 0.0 +H H21 1 0.63293501 0.00709232 0.53600821 1 0.111636 0.12711 -0.000259 1.015734 0.0 +H H22 1 0.86707135 0.00709191 0.03600909 1 0.111621 0.127095 -0.000259 1.015715 0.0 +H H23 1 0.36707196 0.99290921 0.46399283 1 0.11161 0.127125 -0.000259 1.015687 0.0 +H H24 1 0.57459096 0.55760877 0.85925320 1 0.141429 0.095223 0.00042 1.057242 0.0 +H H25 1 0.07459635 0.44238979 0.64074704 1 0.141411 0.0952 0.00042 1.057221 0.0 +H H26 1 0.42540741 0.44238838 0.14074507 1 0.141427 0.095184 0.00042 1.057248 0.0 +H H27 1 0.92540776 0.55761393 0.35925366 1 0.14143 0.095215 0.00042 1.05723 0.0 +C C28 1 0.56100872 0.28761004 0.83812035 1 0.234349 0.621029 0.006868 4.169236 0.006 +C C29 1 0.06101168 0.71238632 0.66187952 1 0.234312 0.620966 0.006866 4.169455 0.006 +C C30 1 0.43898966 0.71238711 0.16187929 1 0.234368 0.621041 0.006867 4.169264 0.006 +C C31 1 0.93898956 0.28761629 0.33812376 1 0.234347 0.620973 0.006866 4.169336 0.006 +C C32 1 0.49808309 0.14949733 0.86371095 1 -0.011813 -0.056226 0.004206 3.992876 0.003 +C C33 1 0.99808548 0.85049957 0.63628678 1 -0.011819 -0.056207 0.004207 3.992908 0.003 +C C34 1 0.50191242 0.85049873 0.13628576 1 -0.011783 -0.056242 0.004206 3.992901 0.003 +C C35 1 0.00191576 0.14949977 0.36371253 1 -0.011837 -0.056261 0.004206 3.993092 0.003 +C C36 1 0.61910441 0.02978000 0.83219259 1 -0.087056 -0.187125 0.000382 3.95993 0.0 +C C37 1 0.11911059 0.97021641 0.66781011 1 -0.08704 -0.187188 0.000382 3.96016 0.0 +C C38 1 0.38088966 0.97021385 0.16780652 1 -0.087013 -0.187109 0.000382 3.960231 0.0 +C C39 1 0.88089208 0.02978840 0.33219146 1 -0.087015 -0.187142 0.000382 3.960217 0.0 +C C40 1 0.56054191 0.89689409 0.84877275 1 0.10189 0.153241 0.003792 4.038349 0.003 +C C41 1 0.06055123 0.10310117 0.65122694 1 0.10182 0.153193 0.003793 4.038329 0.003 +C C42 1 0.43944929 0.10309869 0.15122275 1 0.101773 0.153122 0.003793 4.038442 0.003 +C C43 1 0.93944857 0.89690035 0.34877410 1 0.101773 0.153108 0.003793 4.038488 0.003 +C C44 1 0.38686064 0.88054114 0.89610096 1 0.090661 0.141141 0.00409 4.033557 0.005 +C C45 1 0.88686625 0.11945451 0.60389919 1 0.090701 0.141218 0.00409 4.033245 0.005 +C C46 1 0.61313343 0.11945382 0.10389627 1 0.090689 0.1412 0.004089 4.033283 0.005 +C C47 1 0.11313642 0.88055030 0.39610169 1 0.090719 0.141208 0.004089 4.033249 0.005 +C C48 1 0.26621561 0.00112547 0.92670395 1 -0.076045 -0.153986 0.003845 3.931216 0.003 +C C49 1 0.76621929 0.99887223 0.57329639 1 -0.076063 -0.153932 0.003845 3.931175 0.003 +C C50 1 0.73378133 0.99887058 0.07329415 1 -0.076039 -0.15392 0.003845 3.931174 0.003 +C C51 1 0.23378482 0.00113149 0.42670363 1 -0.076025 -0.153974 0.003845 3.931127 0.003 +C C52 1 0.32272502 0.13621612 0.91064489 1 -0.023472 -0.086195 0.001574 3.979758 0.001 +C C53 1 0.82272288 0.86378164 0.58935828 1 -0.023455 -0.086184 0.001573 3.979641 0.001 +C C54 1 0.67727765 0.86378212 0.08935631 1 -0.023504 -0.086204 0.001573 3.979623 0.001 +C C55 1 0.17728122 0.13622099 0.41064156 1 -0.023458 -0.086081 0.001573 3.979552 0.001 +C C56 1 0.20150881 0.26892236 0.94847498 1 0.224622 0.599496 0.019454 4.175264 0.017 +C C57 1 0.70151061 0.73107635 0.55152682 1 0.224628 0.599553 0.019457 4.175354 0.017 +C C58 1 0.79849099 0.73107587 0.05152691 1 0.224653 0.599613 0.019453 4.175281 0.017 +C C59 1 0.29849206 0.26892738 0.44847251 1 0.224603 0.599484 0.019454 4.175348 0.017 +C C60 1 0.53539564 0.67042611 0.86319865 1 0.171008 0.210535 0.01392 3.918863 0.011 +C C61 1 0.03539943 0.32957021 0.63680187 1 0.170958 0.210493 0.01392 3.919043 0.011 +C C62 1 0.46460273 0.32957104 0.13680031 1 0.170978 0.210573 0.013919 3.918757 0.011 +C C63 1 0.96460324 0.67043351 0.36319883 1 0.170979 0.210521 0.013919 3.91896 0.011 +N N64 1 0.64861642 0.76219009 0.82908158 1 -0.371655 -0.253788 0.005124 3.592941 0.006 +N N65 1 0.14862314 0.23780636 0.67091979 1 -0.37161 -0.253687 0.005124 3.592983 0.006 +N N66 1 0.35138052 0.23780596 0.17091651 1 -0.371665 -0.253744 0.005124 3.592777 0.006 +N N67 1 0.85138096 0.76219735 0.32908298 1 -0.371675 -0.253724 0.005124 3.592987 0.006 +N N68 1 0.37633117 0.73532927 0.90433094 1 -0.351345 -0.386858 0.037299 3.422594 0.009 +N N69 1 0.87633692 0.26466747 0.59566869 1 -0.351323 -0.386855 0.037297 3.422479 0.009 +N N70 1 0.62366434 0.26466678 0.09566715 1 -0.351313 -0.386893 0.037302 3.422476 0.009 +N N71 1 0.12366432 0.73533625 0.40433202 1 -0.351315 -0.386865 0.037301 3.422431 0.009 +O O72 1 0.70430591 0.35820799 0.88140671 1 -0.298378 -0.569257 0.038125 2.344829 0.024 +O O73 1 0.20429566 0.64178416 0.61859128 1 -0.298368 -0.569266 0.038126 2.34489 0.024 +O O74 1 0.29569819 0.64178476 0.11859292 1 -0.298397 -0.569238 0.038125 2.344734 0.024 +O O75 1 0.79570271 0.35821518 0.38140803 1 -0.298393 -0.569235 0.038123 2.344845 0.024 +O O76 1 0.47861494 0.31916955 0.76783771 1 -0.29912 -0.543307 0.004991 2.265907 0.006 +O O77 1 0.97861476 0.68082951 0.73216242 1 -0.299097 -0.543248 0.004991 2.265909 0.006 +O O78 1 0.52138630 0.68082979 0.23216229 1 -0.299148 -0.543347 0.004991 2.265879 0.006 +O O79 1 0.02138504 0.31917312 0.26783673 1 -0.299128 -0.5433 0.004991 2.265772 0.006 +O O80 1 0.28051455 0.39418533 0.95901330 1 -0.301161 -0.562388 0.051165 2.372877 0.032 +O O81 1 0.78051183 0.60580911 0.54098515 1 -0.301146 -0.562395 0.051171 2.373045 0.032 +O O82 1 0.71948526 0.60581182 0.04098566 1 -0.301155 -0.562404 0.051164 2.372931 0.032 +O O83 1 0.21948081 0.39419133 0.45901296 1 -0.30115 -0.562422 0.051166 2.373031 0.032 +O O84 1 0.02827891 0.24759884 0.96966054 1 -0.315266 -0.564316 0.056072 2.345667 0.039 +O O85 1 0.52827919 0.75239965 0.53034308 1 -0.315286 -0.564376 0.056073 2.345693 0.039 +O O86 1 0.97172089 0.75239938 0.03034272 1 -0.315296 -0.564406 0.056071 2.345679 0.039 +O O87 1 0.47172348 0.24760517 0.46965711 1 -0.315288 -0.564352 0.05607 2.345669 0.039 +O O88 1 0.97664969 0.49064320 0.15375992 1 -0.578701 -0.785986 0.05017 2.154274 0.033 +O O89 1 0.47665051 0.50935916 0.34624026 1 -0.578679 -0.785986 0.050167 2.154192 0.033 +O O90 1 0.02334725 0.50935723 0.84624095 1 -0.578682 -0.785976 0.050169 2.154255 0.033 +O O91 1 0.52334786 0.49064127 0.65376060 1 -0.578702 -0.786023 0.050168 2.154188 0.033 diff --git a/qmof_database/relaxed_structures/qmof-f59c9c1.cif b/qmof_database/relaxed_structures/qmof-f59c9c1.cif new file mode 100644 index 0000000000000000000000000000000000000000..338920dd9fa8cb4d52f70365a22675a2d4e4dafa --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-f59c9c1.cif @@ -0,0 +1,119 @@ +# generated using pymatgen +data_ZnH16C19NO6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 10.89880667 +_cell_length_b 16.38109541 +_cell_length_c 17.85401886 +_cell_angle_alpha 84.81608985 +_cell_angle_beta 86.87706595 +_cell_angle_gamma 87.86407073 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural ZnH16C19NO6 +_chemical_formula_sum 'Zn2 H32 C38 N2 O12' +_cell_volume 3168.12684351 +_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 0.49630913 0.58497906 0.49634184 1 1.283799 0 0.658809 0.806718 0 2.440563 0 +Zn Zn1 1 0.50491520 0.41535985 0.50229302 1 1.271732 0 0.661122 0.808298 0 2.463365 0 +H H2 1 0.37935971 0.28715280 0.42938601 1 0.135865 0 0.131508 0.106022 0 0.966274 0 +H H3 1 0.38211605 0.13585137 0.43111981 1 0.139517 0 0.113043 0.13059 0 1.035052 0 +H H4 1 0.66384726 0.13174163 0.59562379 1 0.029616 0 0.110293 0.098486 0 1.022887 0 +H H5 1 0.64707784 0.28056474 0.58503286 1 0.131986 0 0.132028 0.107548 0 0.96669 0 +H H6 1 0.33623513 0.86840194 0.40439913 1 0.028577 0 0.110218 0.098478 0 1.022888 0 +H H7 1 0.61769892 0.86429910 0.56908639 1 0.140315 0 0.112963 0.13068 0 1.03514 0 +H H8 1 0.62117374 0.71299057 0.57039063 1 0.1348 0 0.13199 0.107242 0 0.96615 0 +H H9 1 0.35353385 0.71955836 0.41472336 1 0.115068 0 0.131079 0.106714 0 0.966925 0 +H H10 1 0.50672316 0.38256711 0.26167813 1 0.092329 0 0.101663 0.103737 0 1.003947 0 +H H11 1 0.50657677 0.38928846 0.12338399 1 0.094961 0 0.101018 0.113728 0 1.050391 0 +H H12 1 0.49085687 0.65524597 0.11805993 1 0.003244 0 0.096516 0.075487 0 1.042604 0 +H H13 1 0.49131817 0.64460587 0.25359933 1 0.089509 0 0.100923 0.104137 0 1.005481 0 +H H14 1 0.50913559 0.34497580 0.88136061 1 0.009156 0 0.096492 0.075066 0 1.042937 0 +H H15 1 0.49338773 0.61091530 0.87560486 1 0.118402 0 0.100592 0.11283 0 1.050636 0 +H H16 1 0.49347162 0.61745020 0.73737490 1 0.084222 0 0.101343 0.103996 0 1.004057 0 +H H17 1 0.50893148 0.35532705 0.74591770 1 0.09218 0 0.100734 0.104116 0 1.005808 0 +H H18 1 0.12515310 0.48530845 0.38377883 1 0.019776 0 0.08926 0.084527 0 0.979851 0 +H H19 1 0.11588733 0.58813922 0.40667802 1 0.038253 0 0.087217 0.082166 0 0.991168 0 +H H20 1 0.90132945 0.58767987 0.40144634 1 0.032149 0 0.089182 0.086649 0 0.986416 0 +H H21 1 0.91164677 0.48430019 0.38003454 1 0.018444 0 0.090257 0.086404 0 0.978023 0 +H H22 1 0.88173159 0.62105741 0.53677303 1 0.014474 0 0.085285 0.081565 0 1.002942 0 +H H23 1 0.87501363 0.54204239 0.61067208 1 0.021433 0 0.087581 0.083088 0 0.980716 0 +H H24 1 0.09677228 0.61982498 0.54282244 1 0.03024 0 0.085913 0.084173 0 1.000072 0 +H H25 1 0.08872045 0.53951908 0.61540980 1 0.04871 0 0.088674 0.084726 0 0.977975 0 +H H26 1 0.11669860 0.36959488 0.48875322 1 0.00116 0 0.083609 0.079305 0 1.000398 0 +H H27 1 0.10215536 0.39204516 0.58326950 1 0.039032 0 0.086239 0.082943 0 0.983946 0 +H H28 1 0.88771265 0.39249401 0.57899357 1 0.038641 0 0.083893 0.07803 0 0.989912 0 +H H29 1 0.90229976 0.37049989 0.48423850 1 0.00784 0 0.084148 0.080818 0 0.998841 0 +H H30 1 0.65582213 0.03190340 0.59186386 1 0.60256 0 0.325252 0.351527 0 0.926476 0 +H H31 1 0.34419937 0.96820463 0.40819982 1 0.601886 0 0.325631 0.352418 0 0.926349 0 +H H32 1 0.49121388 0.64735225 0.02983327 1 0.596727 0 0.313655 0.339708 0 0.949245 0 +H H33 1 0.50882790 0.35290197 0.96948272 1 0.59481 0 0.31298 0.338412 0 0.95191 0 +C C34 1 0.49851358 0.50803488 0.35106940 1 1.582883 0 0.209476 0.586608 0 4.184271 0 +C C35 1 0.26023515 0.50023150 0.50433307 1 1.559369 0 0.221412 0.591053 0 4.096123 0 +C C36 1 0.50228971 0.49099611 0.64795893 1 1.556468 0 0.209255 0.58601 0 4.185751 0 +C C37 1 0.74068617 0.50146542 0.49561096 1 1.55809 0 0.221383 0.590944 0 4.095168 0 +C C38 1 0.44071324 0.24898347 0.46515938 1 0.447646 0 0.063813 0.10675 0 3.920059 0 +C C39 1 0.44274010 0.16413688 0.46648405 1 0.036857 0 -0.08168 -0.161947 0 3.916543 0 +C C40 1 0.52294203 0.11594761 0.51347161 1 0.038534 0 0.003332 0.069293 0 4.010904 0 +C C41 1 0.59744577 0.16047314 0.55682840 1 -0.135705 0 -0.08949 -0.198837 0 3.979561 0 +C C42 1 0.59003732 0.24548872 0.55211519 1 0.573007 0 0.061631 0.112206 0 3.930794 0 +C C43 1 0.53274306 0.02604967 0.51935619 1 0.523539 0 0.072942 0.135772 0 3.991406 0 +C C44 1 0.46717905 0.97409521 0.48076976 1 0.452893 0 0.072599 0.135101 0 3.991378 0 +C C45 1 0.40270853 0.83968757 0.44314823 1 -0.130617 0 -0.089395 -0.199069 0 3.979279 0 +C C46 1 0.47707192 0.88420091 0.48661021 1 0.033833 0 0.003492 0.070185 0 4.009517 0 +C C47 1 0.55728751 0.83601471 0.53359261 1 0.03397 0 -0.081793 -0.162416 0 3.916513 0 +C C48 1 0.55969961 0.75117775 0.53470420 1 0.450162 0 0.063852 0.106535 0 3.91989 0 +C C49 1 0.41044757 0.75468901 0.44767358 1 0.596435 0 0.061005 0.111998 0 3.931971 0 +C C50 1 0.49836623 0.51294083 0.26696318 1 -0.003599 0 -0.021882 -0.032322 0 3.972967 0 +C C51 1 0.50284291 0.44184901 0.22870393 1 -0.013284 0 -0.087344 -0.089208 0 3.997213 0 +C C52 1 0.50287199 0.44577624 0.15067392 1 -0.035895 0 -0.096448 -0.124458 0 3.956524 0 +C C53 1 0.49842030 0.52201582 0.10632534 1 -0.023712 0 -0.015402 0.038397 0 4.013091 0 +C C54 1 0.49413880 0.59312328 0.14638393 1 -0.127718 0 -0.103534 -0.156024 0 4.024817 0 +C C55 1 0.49416516 0.58890777 0.22439249 1 -0.00855 0 -0.08961 -0.087024 0 4.012573 0 +C C56 1 0.49811609 0.53098579 0.02371553 1 0.462217 0 0.060674 0.125157 0 4.006423 0 +C C57 1 0.50186091 0.46931993 0.97553776 1 0.554752 0 0.060369 0.124837 0 4.003805 0 +C C58 1 0.50590402 0.40706901 0.85296856 1 -0.117919 0 -0.103318 -0.155341 0 4.024326 0 +C C59 1 0.50159512 0.47823714 0.89292439 1 -0.029586 0 -0.015616 0.037694 0 4.012224 0 +C C60 1 0.49716474 0.55437357 0.84837928 1 -0.042904 0 -0.095616 -0.121804 0 3.952227 0 +C C61 1 0.49730361 0.55814254 0.77031918 1 -0.002468 0 -0.086461 -0.090038 0 3.997306 0 +C C62 1 0.50190495 0.48695690 0.73213601 1 -0.006403 0 -0.0217 -0.032972 0 3.973109 0 +C C63 1 0.50599290 0.41112504 0.77496680 1 -0.030501 0 -0.090439 -0.087669 0 4.012858 0 +C C64 1 0.08097103 0.52667041 0.42319653 1 -0.043932 0 -0.157302 -0.166168 0 3.851461 0 +C C65 1 0.93888214 0.52651852 0.42026296 1 -0.016136 0 -0.156948 -0.168363 0 3.850093 0 +C C66 1 0.88059731 0.49955373 0.49910413 1 0.018914 0 -0.017781 0.0273 0 3.797396 0 +C C67 1 0.91872044 0.55956883 0.55479030 1 -0.027379 0 -0.162892 -0.173068 0 3.875721 0 +C C68 1 0.06037454 0.55862315 0.55807170 1 -0.05075 0 -0.162913 -0.173037 0 3.874752 0 +C C69 1 0.12013390 0.49885070 0.50382489 1 0.038524 0 -0.017739 0.024208 0 3.803329 0 +C C70 1 0.07254049 0.41250703 0.52653383 1 -0.004366 0 -0.167566 -0.175618 0 3.896102 0 +C C71 1 0.93095692 0.41293346 0.52370732 1 -0.035616 0 -0.167702 -0.177271 0 3.897742 0 +N N72 1 0.51275832 0.28947852 0.50699418 1 -1.232468 0 -0.316292 -0.185164 0 3.504295 0 +N N73 1 0.48793121 0.71073223 0.49266655 1 -1.23885 0 -0.316305 -0.185175 0 3.506338 0 +O O74 1 0.49519254 0.57578462 0.38135730 1 -1.172113 0 -0.323857 -0.556567 0 2.320113 0 +O O75 1 0.50198322 0.43659320 0.38578465 1 -1.170588 0 -0.32244 -0.55494 0 2.317777 0 +O O76 1 0.31891718 0.43142236 0.50713190 1 -1.174251 0 -0.319154 -0.549795 0 2.357965 0 +O O77 1 0.30877123 0.57012753 0.50072115 1 -1.173716 0 -0.321565 -0.557403 0 2.331921 0 +O O78 1 0.50629314 0.42294239 0.61830969 1 -1.169121 0 -0.32374 -0.557233 0 2.314876 0 +O O79 1 0.49868319 0.56215403 0.61244443 1 -1.173247 0 -0.321966 -0.554112 0 2.316532 0 +O O80 1 0.68526976 0.57145506 0.49128140 1 -1.169674 0 -0.322306 -0.556495 0 2.327349 0 +O O81 1 0.68907909 0.43280581 0.49708637 1 -1.17042 0 -0.319206 -0.551121 0 2.361747 0 +O O82 1 0.61582665 0.98958100 0.56815933 1 -1.121404 0 -0.345882 -0.421832 0 2.353672 0 +O O83 1 0.38410303 0.01054240 0.43193793 1 -1.12168 0 -0.346564 -0.423022 0 2.353015 0 +O O84 1 0.49365105 0.61028990 0.99017763 1 -1.123598 0 -0.358573 -0.433114 0 2.360209 0 +O O85 1 0.50636397 0.39000723 0.00909925 1 -1.121339 0 -0.357925 -0.43175 0 2.361224 0 diff --git a/qmof_database/relaxed_structures/qmof-fe36d0e.cif b/qmof_database/relaxed_structures/qmof-fe36d0e.cif new file mode 100644 index 0000000000000000000000000000000000000000..2cda093456251fc09eb25f8275fbb397de664875 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-fe36d0e.cif @@ -0,0 +1,192 @@ +# generated using pymatgen +data_KH24C20I2Cl(OF3)6 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 9.78345010 +_cell_length_b 12.21024775 +_cell_length_c 15.25140000 +_cell_angle_alpha 104.90993932 +_cell_angle_beta 108.69814398 +_cell_angle_gamma 90.00263958 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural KH24C20I2Cl(OF3)6 +_chemical_formula_sum 'K2 H48 C40 I4 Cl2 O12 F36' +_cell_volume 1660.85179679 +_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 +K K0 1 0.49999899 0.49999978 0.99999985 1 0 0.882585 0 0.518526 0 0 0.801978 0 0.721232 0 0 0.819402 0 0.699929 0 0.875696 0 0.716756 0.78907 0 0.7365 0 +K K1 1 0.49999967 0.00000000 0.99999997 1 0 0.882366 0 0.519028 0 0 0.801799 0 0.721688 0 0 0.81922 0 0.700396 0 0.875084 0 0.716793 0.788884 0 0.736958 0 +H H2 1 0.67341978 0.69477158 0.90123790 1 0 0.064747 0 0.948158 0 0 0.074775 0 1.017239 0 0 0.076843 0 1.015358 0 0.085828 0 0.104962 0.07329 0 1.018608 0 +H H3 1 0.77217940 0.80522862 0.09876487 1 0 0.06477 0 0.948707 0 0 0.075003 0 1.017499 0 0 0.077049 0 1.01562 0 0.097552 0 0.105132 0.073534 0 1.018868 0 +H H4 1 0.32657929 0.30522798 0.09876201 1 0 0.064737 0 0.948174 0 0 0.074784 0 1.017247 0 0 0.076854 0 1.015363 0 0.085824 0 0.104955 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0 0 -0.284507 0 2.560931 0 -1.058861 0 -0.283331 -0.257415 0 2.556241 0 +O O100 1 0.78081340 0.60462672 0.04060617 1 0 -0.326097 0 2.281788 0 0 -0.250424 0 2.525327 0 0 -0.266019 0 2.527022 0 -1.054163 0 -0.27488 -0.239545 0 2.523896 0 +O O101 1 0.74019695 0.89537518 0.95940874 1 0 -0.327158 0 2.280975 0 0 -0.250702 0 2.524487 0 0 -0.266269 0 2.526147 0 -1.0677 0 -0.274693 -0.239861 0 2.523082 0 +O O102 1 0.21918684 0.39537370 0.95939416 1 0 -0.326092 0 2.28174 0 0 -0.250434 0 2.525279 0 0 -0.266025 0 2.526973 0 -1.054152 0 -0.274885 -0.239554 0 2.523846 0 +O O103 1 0.25980330 0.10462523 0.04059159 1 0 -0.327127 0 2.280863 0 0 -0.250711 0 2.524415 0 0 -0.266267 0 2.526068 0 -1.067704 0 -0.274717 -0.239864 0 2.523011 0 +O O104 1 0.29641112 0.46482090 0.81869618 1 0 -0.34097 0 2.33532 0 0 -0.263508 0 2.585173 0 0 -0.279744 0 2.588306 0 -1.059003 0 -0.290329 -0.252018 0 2.582663 0 +O O105 1 0.47771788 0.03517547 0.18130504 1 0 -0.342579 0 2.335492 0 0 -0.264958 0 2.58536 0 0 -0.281158 0 2.588456 0 -1.060728 0 -0.290583 -0.253473 0 2.582892 0 +O O106 1 0.70358903 0.53517866 0.18130396 1 0 -0.34098 0 2.335325 0 0 -0.263524 0 2.585188 0 0 -0.279764 0 2.588321 0 -1.059017 0 -0.290322 -0.252032 0 2.582676 0 +O O107 1 0.52228236 0.96482494 0.81869529 1 0 -0.342608 0 2.335493 0 0 -0.264987 0 2.585368 0 0 -0.281186 0 2.588463 0 -1.060732 0 -0.290597 -0.253499 0 2.582897 0 +F F108 1 0.11784094 0.81308576 0.30476413 1 0 -0.213361 0 1.22499 0 0 -0.164019 0 1.394166 0 0 -0.175793 0 1.383882 0 -0.623302 0 -0.110345 -0.156912 0 1.402675 0 +F F109 1 0.81312192 0.68692465 0.69524889 1 0 -0.212726 0 1.226385 0 0 -0.163079 0 1.395873 0 0 -0.175009 0 1.385527 0 -0.616153 0 -0.109616 -0.155938 0 1.404391 0 +F F110 1 0.88215931 0.18691465 0.69523555 1 0 -0.213367 0 1.224998 0 0 -0.164028 0 1.394172 0 0 -0.1758 0 1.383884 0 -0.623295 0 -0.110347 -0.156919 0 1.402682 0 +F F111 1 0.18687823 0.31307492 0.30475059 1 0 -0.212734 0 1.226386 0 0 -0.163081 0 1.395878 0 0 -0.175012 0 1.385534 0 -0.616048 0 -0.109628 -0.155941 0 1.404397 0 +F F112 1 0.34117911 0.89619043 0.38106192 1 0 -0.196988 0 1.21827 0 0 -0.162363 0 1.391176 0 0 -0.170832 0 1.37738 0 -0.608347 0 -0.117371 -0.156056 0 1.400647 0 +F F113 1 0.96014328 0.60382339 0.61893646 1 0 -0.196535 0 1.218399 0 0 -0.161735 0 1.391693 0 0 -0.170241 0 1.377745 0 -0.610501 0 -0.117247 -0.155393 0 1.401175 0 +F F114 1 0.65882114 0.10380999 0.61893841 1 0 -0.196965 0 1.218297 0 0 -0.16234 0 1.391199 0 0 -0.17081 0 1.377403 0 -0.60834 0 -0.117357 -0.156032 0 1.400671 0 +F F115 1 0.03985697 0.39617703 0.38106388 1 0 -0.19653 0 1.218383 0 0 -0.161727 0 1.391684 0 0 -0.170234 0 1.377734 0 -0.610507 0 -0.117257 -0.155386 0 1.401166 0 +F F116 1 0.23756322 0.59858642 0.29547017 1 0 -0.189844 0 1.229179 0 0 -0.145811 0 1.397125 0 0 -0.155634 0 1.385757 0 -0.612734 0 -0.090699 -0.138211 0 1.404572 0 +F F117 1 0.94200941 0.90141292 0.70452483 1 0 -0.18883 0 1.2292 0 0 -0.144856 0 1.396201 0 0 -0.156093 0 1.386165 0 -0.612504 0 -0.090949 -0.138454 0 1.404471 0 +F F118 1 0.76243692 0.40141314 0.70452931 1 0 -0.189883 0 1.229084 0 0 -0.145822 0 1.397084 0 0 -0.155644 0 1.38571 0 -0.612725 0 -0.090732 -0.138214 0 1.404526 0 +F F119 1 0.05799073 0.09858664 0.29547530 1 0 -0.188817 0 1.229178 0 0 -0.144859 0 1.396176 0 0 -0.156086 0 1.386133 0 -0.612502 0 -0.090968 -0.138459 0 1.404446 0 +F F120 1 0.44892346 0.69402272 0.39041639 1 0 -0.193581 0 1.238332 0 0 -0.156255 0 1.41404 0 0 -0.164933 0 1.400861 0 -0.610844 0 -0.096614 -0.150069 0 1.423136 0 +F F121 1 0.05853957 0.80604471 0.60960999 1 0 -0.192949 0 1.239204 0 0 -0.155802 0 1.414006 0 0 -0.164232 0 1.400753 0 -0.611695 0 -0.095422 -0.14961 0 1.422853 0 +F F122 1 0.55107570 0.30597770 0.60958306 1 0 -0.193665 0 1.238302 0 0 -0.156252 0 1.414017 0 0 -0.164929 0 1.400831 0 -0.610864 0 -0.096607 -0.150067 0 1.423114 0 +F F123 1 0.94146077 0.19395656 0.39039054 1 0 -0.192902 0 1.239284 0 0 -0.155766 0 1.41408 0 0 -0.164197 0 1.400833 0 -0.611693 0 -0.095401 -0.149577 0 1.422928 0 +F F124 1 0.27384337 0.81168334 0.51026593 1 0 -0.171369 0 1.239047 0 0 -0.135686 0 1.407695 0 0 -0.143772 0 1.394526 0 -0.599258 0 -0.091686 -0.129865 0 1.416783 0 +F F125 1 0.76357514 0.68830239 0.48974316 1 0 -0.17121 0 1.23858 0 0 -0.135644 0 1.407498 0 0 -0.143598 0 1.394493 0 -0.602287 0 -0.091642 -0.129926 0 1.416412 0 +F F126 1 0.72615678 0.18831623 0.48973421 1 0 -0.171344 0 1.239044 0 0 -0.135663 0 1.40769 0 0 -0.143733 0 1.394551 0 -0.599253 0 -0.091667 -0.129843 0 1.416778 0 +F F127 1 0.23642402 0.31169802 0.51025695 1 0 -0.17122 0 1.238563 0 0 -0.13566 0 1.407481 0 0 -0.143611 0 1.394478 0 -0.602286 0 -0.091642 -0.129942 0 1.416397 0 +F F128 1 0.10964672 0.66657929 0.42152390 1 0 -0.164537 0 1.245808 0 0 -0.140313 0 1.425679 0 0 -0.147751 0 1.411614 0 -0.601796 0 -0.091972 -0.134905 0 1.435402 0 +F F129 1 0.68816072 0.83341920 0.57849199 1 0 -0.164988 0 1.246626 0 0 -0.140697 0 1.426614 0 0 -0.147897 0 1.41258 0 -0.600515 0 -0.092175 -0.135314 0 1.436098 0 +F F130 1 0.89035460 0.33342112 0.57847600 1 0 -0.164521 0 1.245818 0 0 -0.140296 0 1.425681 0 0 -0.147717 0 1.411646 0 -0.601808 0 -0.091964 -0.134886 0 1.435404 0 +F F131 1 0.31183943 0.16658036 0.42150815 1 0 -0.164984 0 1.246603 0 0 -0.140691 0 1.426589 0 0 -0.147892 0 1.412556 0 -0.600516 0 -0.092167 -0.135308 0 1.436072 0 +F F132 1 0.34153793 0.52102422 0.46460277 1 0 -0.212441 0 1.208762 0 0 -0.190972 0 1.390415 0 0 -0.199411 0 1.37247 0 -0.60777 0 -0.09508 -0.184879 0 1.402945 0 +F F133 1 0.87704983 0.97894364 0.53538227 1 0 -0.212592 0 1.207909 0 0 -0.190767 0 1.390127 0 0 -0.199218 0 1.371897 0 -0.608162 0 -0.095066 -0.184618 0 1.402655 0 +F F134 1 0.65846232 0.47897619 0.53539756 1 0 -0.212415 0 1.208717 0 0 -0.190947 0 1.390377 0 0 -0.199383 0 1.372425 0 -0.607767 0 -0.095065 -0.184854 0 1.402904 0 +F F135 1 0.12295031 0.02105593 0.46461787 1 0 -0.212656 0 1.207844 0 0 -0.190794 0 1.390108 0 0 -0.199251 0 1.371876 0 -0.607983 0 -0.095075 -0.184647 0 1.402637 0 +F F136 1 0.47180314 0.67317273 0.57140800 1 0 -0.222577 0 1.212748 0 0 -0.189113 0 1.384784 0 0 -0.198638 0 1.368558 0 -0.607381 0 -0.091153 -0.182227 0 1.39598 0 +F F137 1 0.90033570 0.82673982 0.42855043 1 0 -0.222963 0 1.211239 0 0 -0.18895 0 1.383601 0 0 -0.198563 0 1.367211 0 -0.607394 0 -0.091086 -0.182066 0 1.39489 0 +F F138 1 0.52819700 0.32682684 0.42859214 1 0 -0.222587 0 1.212743 0 0 -0.189129 0 1.384788 0 0 -0.198653 0 1.368559 0 -0.607368 0 -0.091167 -0.182243 0 1.395985 0 +F F139 1 0.09966444 0.17325974 0.57144971 1 0 -0.223016 0 1.211183 0 0 -0.188962 0 1.383582 0 0 -0.19858 0 1.367189 0 -0.607394 0 -0.091082 -0.182078 0 1.394871 0 +F F140 1 0.26374518 0.61834460 0.57926650 1 0 -0.222789 0 1.192012 0 0 -0.183852 0 1.358219 0 0 -0.193521 0 1.342001 0 -0.60712 0 -0.086221 -0.176907 0 1.369519 0 +F F141 1 0.68451465 0.88169645 0.42077973 1 0 -0.223019 0 1.190246 0 0 -0.183979 0 1.357216 0 0 -0.193718 0 1.340803 0 -0.606448 0 -0.087116 -0.177107 0 1.368701 0 +F F142 1 0.73625506 0.38165582 0.42073318 1 0 -0.222797 0 1.191988 0 0 -0.183856 0 1.358191 0 0 -0.193524 0 1.34197 0 -0.607123 0 -0.086226 -0.17691 0 1.369491 0 +F F143 1 0.31548442 0.11830312 0.57922019 1 0 -0.223096 0 1.190143 0 0 -0.184033 0 1.357166 0 0 -0.193774 0 1.340751 0 -0.606448 0 -0.087144 -0.177161 0 1.368652 0 diff --git a/qmof_database/relaxed_structures/qmof-fffa2d9.cif b/qmof_database/relaxed_structures/qmof-fffa2d9.cif new file mode 100644 index 0000000000000000000000000000000000000000..8e641dab17fa9f8f73b61050217a628a59af0dc9 --- /dev/null +++ b/qmof_database/relaxed_structures/qmof-fffa2d9.cif @@ -0,0 +1,104 @@ +# generated using pymatgen +data_BaH8C6Cl6O7 +_symmetry_space_group_name_H-M 'P 1' +_cell_length_a 8.70747530 +_cell_length_b 10.80947859 +_cell_length_c 12.12375169 +_cell_angle_alpha 100.08652586 +_cell_angle_beta 98.77580780 +_cell_angle_gamma 105.75333614 +_symmetry_Int_Tables_number 1 +_chemical_formula_structural BaH8C6Cl6O7 +_chemical_formula_sum 'Ba2 H16 C12 Cl12 O14' +_cell_volume 1056.90262677 +_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 +Ba Ba0 1 0.27873973 0.60478277 0.00649831 1 0 1.669466 0 1.133647 0 1.731419 0 1.517556 0 1.538875 0 0 1.557891 0 1.494529 0 0 0.929528 1.487867 0 1.570358 0 +Ba Ba1 1 0.72125391 0.39521712 0.99349535 1 0 1.669429 0 1.133829 0 1.731403 0 1.517569 0 1.539004 0 0 1.557907 0 1.494658 0 0 0.929517 1.487882 0 1.57049 0 +H H2 1 0.48312115 0.03532305 0.16088539 1 0 0.05727 0 0.914362 0 0.050064 0 0.069415 0 0.97955 0 0 0.070566 0 0.977648 0 0 0.096151 0.068508 0 0.981001 0 +H H3 1 0.51688665 0.96467116 0.83911564 1 0 0.057256 0 0.914403 0 0.05014 0 0.06941 0 0.979557 0 0 0.070564 0 0.977658 0 0 0.096136 0.068506 0 0.981009 0 +H H4 1 0.27280018 0.95173327 0.09373400 1 0 0.067717 0 0.955588 0 0.083248 0 0.076023 0 1.029746 0 0 0.076783 0 1.028726 0 0 0.101323 0.07536 0 1.030625 0 +H H5 1 0.72720879 0.04826094 0.90626469 1 0 0.067846 0 0.955402 0 0.083563 0 0.076085 0 1.029604 0 0 0.07685 0 1.028588 0 0 0.101323 0.075426 0 1.030488 0 +H H6 1 0.61721850 0.82470296 0.95515086 1 0 0.079206 0 0.934493 0 0.095607 0 0.093262 0 0.997262 0 0 0.093393 0 0.997703 0 0 0.111426 0.093092 0 0.997033 0 +H H7 1 0.38279829 0.17529036 0.04484859 1 0 0.079234 0 0.934573 0 0.095758 0 0.093248 0 0.997352 0 0 0.093382 0 0.997794 0 0 0.111444 0.093081 0 0.997127 0 +H H8 1 0.68698303 0.95863170 0.07939365 1 0 0.051368 0 0.939477 0 0.056969 0 0.056191 0 1.021536 0 0 0.056756 0 1.020668 0 0 0.088005 0.055672 0 1.022301 0 +H H9 1 0.31303356 0.04136753 0.92060913 1 0 0.051333 0 0.939641 0 0.057044 0 0.056167 0 1.021638 0 0 0.056731 0 1.02078 0 0 0.087991 0.055651 0 1.022407 0 +H H10 1 0.52253673 0.60112156 0.81104397 1 0 0.431267 0 0.869161 0 0.666477 0 0.400388 0 0.933446 0 0 0.411317 0 0.917377 0 0 0.290831 0.392666 0 0.944781 0 +H H11 1 0.47745691 0.39887833 0.18894970 1 0 0.431458 0 0.868864 0 0.666343 0 0.400508 0 0.933294 0 0 0.411434 0 0.917229 0 0 0.290851 0.392781 0 0.944643 0 +H H12 1 0.34653093 0.55716136 0.73617515 1 0 0.402414 0 0.874844 0 0.596989 0 0.378417 0 0.938092 0 0 0.386498 0 0.926099 0 0 0.292929 0.372689 0 0.946606 0 +H H13 1 0.65346676 0.44284642 0.26381603 1 0 0.402496 0 0.874765 0 0.597009 0 0.378505 0 0.937988 0 0 0.386588 0 0.92599 0 0 0.292964 0.372776 0 0.946504 0 +H H14 1 0.05341715 0.71442552 0.17318181 1 0 0.437078 0 0.866184 0 0.669386 0 0.404173 0 0.933476 0 0 0.415541 0 0.916787 0 0 0.292205 0.396142 0 0.94525 0 +H H15 1 0.94657963 0.28557343 0.82681289 1 0 0.437148 0 0.866067 0 0.669479 0 0.404259 0 0.933341 0 0 0.415621 0 0.916663 0 0 0.292258 0.396227 0 0.945117 0 +H H16 1 0.22251679 0.79088012 0.25539193 1 0 0.41563 0 0.839697 0 0.626762 0 0.400893 0 0.890843 0 0 0.408016 0 0.880476 0 0 0.314251 0.395844 0 0.898229 0 +H H17 1 0.77747918 0.20911981 0.74460201 1 0 0.415617 0 0.839771 0 0.62669 0 0.400868 0 0.890901 0 0 0.407994 0 0.880529 0 0 0.314235 0.395818 0 0.898288 0 +C C18 1 0.26791168 0.31985587 0.83768826 1 0 0.621545 0 3.972131 0 1.759268 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