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- qmof_database/relaxed_structures/qmof-009e30a.cif +101 -0
- qmof_database/relaxed_structures/qmof-0159028.cif +393 -0
- qmof_database/relaxed_structures/qmof-031e1d8.cif +243 -0
- qmof_database/relaxed_structures/qmof-05752ab.cif +115 -0
- qmof_database/relaxed_structures/qmof-0595b93.cif +123 -0
- qmof_database/relaxed_structures/qmof-07fbe14.cif +151 -0
- qmof_database/relaxed_structures/qmof-0baeff6.cif +176 -0
- qmof_database/relaxed_structures/qmof-0ca8ad2.cif +91 -0
- qmof_database/relaxed_structures/qmof-11c9682.cif +121 -0
- qmof_database/relaxed_structures/qmof-13c6706.cif +131 -0
- qmof_database/relaxed_structures/qmof-14f9393.cif +79 -0
- qmof_database/relaxed_structures/qmof-1910e29.cif +188 -0
- qmof_database/relaxed_structures/qmof-1bcb229.cif +101 -0
- qmof_database/relaxed_structures/qmof-1bee1f0.cif +173 -0
- qmof_database/relaxed_structures/qmof-1d1d359.cif +139 -0
- qmof_database/relaxed_structures/qmof-22e67b2.cif +154 -0
- qmof_database/relaxed_structures/qmof-25fb70b.cif +109 -0
- qmof_database/relaxed_structures/qmof-26a5292.cif +90 -0
- qmof_database/relaxed_structures/qmof-298eb52.cif +156 -0
- qmof_database/relaxed_structures/qmof-2d2b8f2.cif +271 -0
- qmof_database/relaxed_structures/qmof-315acfe.cif +119 -0
- qmof_database/relaxed_structures/qmof-340c4bd.cif +90 -0
- qmof_database/relaxed_structures/qmof-35921c5.cif +265 -0
- qmof_database/relaxed_structures/qmof-3c2c204.cif +127 -0
- qmof_database/relaxed_structures/qmof-4b5176a.cif +185 -0
- qmof_database/relaxed_structures/qmof-4c23f2e.cif +83 -0
- qmof_database/relaxed_structures/qmof-4d203e9.cif +183 -0
- qmof_database/relaxed_structures/qmof-4f9ba78.cif +129 -0
- qmof_database/relaxed_structures/qmof-52c894b.cif +159 -0
- qmof_database/relaxed_structures/qmof-5402e4d.cif +143 -0
- qmof_database/relaxed_structures/qmof-54a157d.cif +95 -0
- qmof_database/relaxed_structures/qmof-5c3a722.cif +172 -0
- qmof_database/relaxed_structures/qmof-63c3734.cif +159 -0
- qmof_database/relaxed_structures/qmof-6551f9b.cif +137 -0
- qmof_database/relaxed_structures/qmof-6581895.cif +145 -0
- qmof_database/relaxed_structures/qmof-6634b3e.cif +97 -0
- qmof_database/relaxed_structures/qmof-66998fd.cif +255 -0
- qmof_database/relaxed_structures/qmof-680cf33.cif +137 -0
- qmof_database/relaxed_structures/qmof-705ecf9.cif +135 -0
- qmof_database/relaxed_structures/qmof-725cabf.cif +299 -0
- qmof_database/relaxed_structures/qmof-75de2e0.cif +115 -0
- qmof_database/relaxed_structures/qmof-76e817e.cif +261 -0
- qmof_database/relaxed_structures/qmof-7ae7339.cif +181 -0
- qmof_database/relaxed_structures/qmof-7b530d7.cif +149 -0
- qmof_database/relaxed_structures/qmof-7db6d11.cif +72 -0
- qmof_database/relaxed_structures/qmof-8287615.cif +163 -0
- qmof_database/relaxed_structures/qmof-83e2c80.cif +189 -0
- qmof_database/relaxed_structures/qmof-84a90c5.cif +135 -0
- qmof_database/relaxed_structures/qmof-85d5909.cif +137 -0
- qmof_database/relaxed_structures/qmof-8e00017.cif +127 -0
qmof_database/relaxed_structures/qmof-009e30a.cif
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| 1 |
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# generated using pymatgen
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| 2 |
+
data_CuH10C6Br2(N4Cl)2
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| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.89247986
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| 5 |
+
_cell_length_b 7.58816580
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| 6 |
+
_cell_length_c 13.17373569
|
| 7 |
+
_cell_angle_alpha 92.35184700
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| 8 |
+
_cell_angle_beta 89.99931600
|
| 9 |
+
_cell_angle_gamma 90.00018184
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH10C6Br2(N4Cl)2
|
| 12 |
+
_chemical_formula_sum 'Cu2 H20 C12 Br4 N16 Cl4'
|
| 13 |
+
_cell_volume 688.42287082
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_ddec_charge
|
| 28 |
+
_atom_site_hle17_ddec_spin_density
|
| 29 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 30 |
+
_atom_site_hle17_magmom
|
| 31 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 32 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 34 |
+
_atom_site_hse06_10hf_magmom
|
| 35 |
+
_atom_site_hse06_ddec_charge
|
| 36 |
+
_atom_site_hse06_ddec_spin_density
|
| 37 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 38 |
+
_atom_site_hse06_magmom
|
| 39 |
+
_atom_site_pbe_cm5_charge
|
| 40 |
+
_atom_site_pbe_ddec_charge
|
| 41 |
+
_atom_site_pbe_ddec_spin_density
|
| 42 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 43 |
+
_atom_site_pbe_magmom
|
| 44 |
+
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
|
| 45 |
+
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
|
| 46 |
+
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
|
| 47 |
+
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
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
qmof_database/relaxed_structures/qmof-0159028.cif
ADDED
|
@@ -0,0 +1,393 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH4(C2O3)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 16.39174485
|
| 5 |
+
_cell_length_b 16.39175043
|
| 6 |
+
_cell_length_c 16.39174240
|
| 7 |
+
_cell_angle_alpha 89.99990667
|
| 8 |
+
_cell_angle_beta 90.00045847
|
| 9 |
+
_cell_angle_gamma 89.99967228
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH4(C2O3)2
|
| 12 |
+
_chemical_formula_sum 'Zn24 H96 C96 O144'
|
| 13 |
+
_cell_volume 4404.28727883
|
| 14 |
+
_cell_formula_units_Z 24
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Zn Zn0 1 0.49850111 0.49849974 0.24999881 1 1.384367 0 0.675441 0.971919 0 2.217723 0
|
| 35 |
+
Zn Zn1 1 0.00150216 0.49849811 0.24999926 1 1.384235 0 0.675466 0.971923 0 2.217659 0
|
| 36 |
+
Zn Zn2 1 0.49849765 0.00150279 0.25000165 1 1.384267 0 0.675483 0.971966 0 2.217469 0
|
| 37 |
+
Zn Zn3 1 0.25000080 0.49849964 0.49849855 1 1.384214 0 0.675424 0.971877 0 2.217672 0
|
| 38 |
+
Zn Zn4 1 0.00150053 0.00150055 0.25000210 1 1.384244 0 0.675419 0.971901 0 2.217749 0
|
| 39 |
+
Zn Zn5 1 0.00150204 0.25000218 0.49849836 1 1.38416 0 0.675438 0.971908 0 2.217701 0
|
| 40 |
+
Zn Zn6 1 0.24999978 0.00150024 0.49850261 1 1.384378 0 0.675404 0.971812 0 2.21777 0
|
| 41 |
+
Zn Zn7 1 0.49849672 0.25000197 0.49849669 1 1.384208 0 0.675488 0.971994 0 2.217627 0
|
| 42 |
+
Zn Zn8 1 0.25000084 0.00149821 0.00150236 1 1.384357 0 0.675416 0.971921 0 2.217725 0
|
| 43 |
+
Zn Zn9 1 0.00150127 0.24999892 0.00150178 1 1.384221 0 0.675475 0.971943 0 2.217672 0
|
| 44 |
+
Zn Zn10 1 0.25000064 0.49849577 0.00150013 1 1.384257 0 0.675502 0.972052 0 2.217479 0
|
| 45 |
+
Zn Zn11 1 0.49849961 0.24999872 0.00149950 1 1.384242 0 0.675411 0.971852 0 2.217664 0
|
| 46 |
+
Zn Zn12 1 0.50149729 0.50149778 0.74999996 1 1.384333 0 0.675383 0.971845 0 2.217816 0
|
| 47 |
+
Zn Zn13 1 0.99849441 0.50150185 0.74999890 1 1.384189 0 0.675507 0.972012 0 2.217655 0
|
| 48 |
+
Zn Zn14 1 0.50150136 0.99849717 0.75000017 1 1.384232 0 0.675453 0.971899 0 2.217739 0
|
| 49 |
+
Zn Zn15 1 0.74999822 0.50150276 0.50150083 1 1.384231 0 0.675452 0.971938 0 2.21771 0
|
| 50 |
+
Zn Zn16 1 0.99850092 0.99850002 0.74999850 1 1.384178 0 0.675406 0.971866 0 2.217688 0
|
| 51 |
+
Zn Zn17 1 0.99850125 0.75000083 0.50149858 1 1.384214 0 0.675425 0.971857 0 2.217694 0
|
| 52 |
+
Zn Zn18 1 0.74999923 0.99850216 0.50149921 1 1.384281 0 0.675409 0.97187 0 2.217726 0
|
| 53 |
+
Zn Zn19 1 0.50150169 0.74999860 0.50149964 1 1.3843 0 0.675466 0.97199 0 2.217658 0
|
| 54 |
+
Zn Zn20 1 0.74999939 0.99850053 0.99849945 1 1.384195 0 0.675418 0.971939 0 2.217665 0
|
| 55 |
+
Zn Zn21 1 0.99850019 0.75000104 0.99849943 1 1.384186 0 0.675432 0.971924 0 2.217698 0
|
| 56 |
+
Zn Zn22 1 0.74999959 0.50150175 0.99849925 1 1.384212 0 0.675469 0.972009 0 2.217549 0
|
| 57 |
+
Zn Zn23 1 0.50150246 0.74999880 0.99849805 1 1.384224 0 0.675453 0.971907 0 2.217609 0
|
| 58 |
+
H H24 1 0.47032985 0.59497141 0.37669106 1 0.670957 0 0.29574 0.388901 0 0.947229 0
|
| 59 |
+
H H25 1 0.90502828 0.47032881 0.37669169 1 0.670951 0 0.295757 0.388984 0 0.947125 0
|
| 60 |
+
H H26 1 0.47032611 0.90502636 0.12331079 1 0.670963 0 0.295682 0.388901 0 0.947208 0
|
| 61 |
+
H H27 1 0.37668943 0.47032893 0.59497082 1 0.670981 0 0.295748 0.38896 0 0.947146 0
|
| 62 |
+
H H28 1 0.02966873 0.90502986 0.37669210 1 0.670948 0 0.295754 0.388924 0 0.947219 0
|
| 63 |
+
H H29 1 0.59497364 0.47032930 0.12330921 1 0.670938 0 0.295697 0.388869 0 0.947265 0
|
| 64 |
+
H H30 1 0.02966990 0.37669196 0.59497073 1 0.670822 0 0.295757 0.388942 0 0.947143 0
|
| 65 |
+
H H31 1 0.59496859 0.02967389 0.37669141 1 0.671115 0 0.295757 0.388959 0 0.947152 0
|
| 66 |
+
H H32 1 0.02967166 0.59497166 0.12331111 1 0.670972 0 0.295737 0.388939 0 0.947171 0
|
| 67 |
+
H H33 1 0.12330888 0.02967202 0.59497322 1 0.671072 0 0.295697 0.388891 0 0.947241 0
|
| 68 |
+
H H34 1 0.90502670 0.02967077 0.12331081 1 0.670943 0 0.2957 0.38894 0 0.947171 0
|
| 69 |
+
H H35 1 0.47032902 0.12331142 0.59497087 1 0.670823 0 0.295739 0.388992 0 0.947097 0
|
| 70 |
+
H H36 1 0.37669010 0.02966982 0.90502913 1 0.670815 0 0.295756 0.38897 0 0.947129 0
|
| 71 |
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H H37 1 0.02966942 0.12330999 0.90502705 1 0.670952 0 0.29571 0.38888 0 0.947249 0
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| 72 |
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H H38 1 0.12330764 0.47032574 0.90503019 1 0.671095 0 0.295741 0.38893 0 0.947196 0
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| 73 |
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H H39 1 0.47032770 0.37668862 0.90502739 1 0.670958 0 0.295728 0.38897 0 0.947128 0
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| 74 |
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H H40 1 0.59497102 0.37669045 0.47032974 1 0.67082 0 0.295741 0.388912 0 0.947193 0
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| 75 |
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H H41 1 0.37669013 0.90502635 0.47033027 1 0.670939 0 0.295721 0.388915 0 0.947214 0
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| 76 |
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| 77 |
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| 78 |
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| 79 |
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| 80 |
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H H46 1 0.90502838 0.37669114 0.02967069 1 0.670956 0 0.295728 0.3889 0 0.947226 0
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| 81 |
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| 82 |
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| 83 |
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H H49 1 0.09497134 0.52966993 0.62331196 1 0.67083 0 0.295721 0.388935 0 0.947162 0
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| 84 |
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| 85 |
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| 86 |
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| 87 |
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| 88 |
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| 89 |
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| 90 |
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| 91 |
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| 92 |
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| 93 |
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| 94 |
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| 96 |
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| 100 |
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| 129 |
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| 142 |
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| 143 |
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| 144 |
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| 145 |
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| 146 |
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| 147 |
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| 148 |
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| 149 |
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| 150 |
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| 151 |
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| 152 |
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| 153 |
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| 154 |
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| 155 |
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| 156 |
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| 157 |
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| 158 |
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| 159 |
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| 160 |
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| 161 |
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| 162 |
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| 163 |
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| 164 |
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| 165 |
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| 166 |
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| 167 |
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| 168 |
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| 169 |
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| 170 |
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| 171 |
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| 172 |
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| 173 |
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| 174 |
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| 175 |
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| 176 |
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| 177 |
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| 178 |
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| 179 |
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| 180 |
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| 181 |
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| 182 |
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| 183 |
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| 184 |
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| 185 |
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| 186 |
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| 187 |
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| 188 |
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| 189 |
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| 190 |
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| 191 |
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| 192 |
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| 193 |
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O O322 1 0.87987115 0.99433644 0.30375321 1 -1.170971 0 -0.283253 -0.427955 0 2.434387 0
|
| 357 |
+
O O323 1 0.50566346 0.30375328 0.62012682 1 -1.170803 0 -0.283185 -0.427781 0 2.434526 0
|
| 358 |
+
O O324 1 0.19624824 0.99432816 0.87986800 1 -1.17078 0 -0.28319 -0.4279 0 2.434476 0
|
| 359 |
+
O O325 1 0.99433853 0.30375472 0.87987419 1 -1.17086 0 -0.283248 -0.427784 0 2.434644 0
|
| 360 |
+
O O326 1 0.30375070 0.50566314 0.87987188 1 -1.171053 0 -0.283294 -0.427945 0 2.434391 0
|
| 361 |
+
O O327 1 0.50566542 0.19624472 0.87987172 1 -1.170737 0 -0.283206 -0.427909 0 2.434484 0
|
| 362 |
+
O O328 1 0.62012702 0.19624958 0.50566486 1 -1.170938 0 -0.283328 -0.428036 0 2.434221 0
|
| 363 |
+
O O329 1 0.19624829 0.87987089 0.50566626 1 -1.171085 0 -0.283169 -0.427801 0 2.434695 0
|
| 364 |
+
O O330 1 0.30375254 0.62012590 0.50566507 1 -1.17078 0 -0.283197 -0.427826 0 2.43451 0
|
| 365 |
+
O O331 1 0.19624611 0.62012520 0.99433509 1 -1.170576 0 -0.283186 -0.427834 0 2.434362 0
|
| 366 |
+
O O332 1 0.62012867 0.30375387 0.99433277 1 -1.170656 0 -0.283162 -0.427871 0 2.434375 0
|
| 367 |
+
O O333 1 0.30375497 0.87987446 0.99433652 1 -1.170552 0 -0.283257 -0.427882 0 2.434318 0
|
| 368 |
+
O O334 1 0.87987131 0.19624783 0.99433573 1 -1.171045 0 -0.283243 -0.427977 0 2.434491 0
|
| 369 |
+
O O335 1 0.87987393 0.30375597 0.50566581 1 -1.170438 0 -0.283158 -0.42779 0 2.434204 0
|
| 370 |
+
O O336 1 0.49433266 0.37987560 0.80375454 1 -1.170585 0 -0.283185 -0.427828 0 2.434291 0
|
| 371 |
+
O O337 1 0.12012446 0.49433303 0.80375478 1 -1.170776 0 -0.283147 -0.427755 0 2.434328 0
|
| 372 |
+
O O338 1 0.49433237 0.12012552 0.69624574 1 -1.170852 0 -0.283154 -0.427799 0 2.434492 0
|
| 373 |
+
O O339 1 0.80375713 0.49433447 0.37987823 1 -1.170377 0 -0.283178 -0.427822 0 2.434123 0
|
| 374 |
+
O O340 1 0.00566548 0.12012988 0.80375218 1 -1.170906 0 -0.283279 -0.428002 0 2.434308 0
|
| 375 |
+
O O341 1 0.37987124 0.49433298 0.69624681 1 -1.170378 0 -0.283208 -0.427959 0 2.433995 0
|
| 376 |
+
O O342 1 0.00566671 0.80375581 0.37987174 1 -1.171082 0 -0.283144 -0.427825 0 2.434544 0
|
| 377 |
+
O O343 1 0.37987429 0.00566269 0.80375377 1 -1.170693 0 -0.283249 -0.427881 0 2.434406 0
|
| 378 |
+
O O344 1 0.00566248 0.37987648 0.69624662 1 -1.170859 0 -0.283233 -0.427797 0 2.434493 0
|
| 379 |
+
O O345 1 0.69624648 0.00566762 0.37987271 1 -1.170719 0 -0.28318 -0.427881 0 2.434454 0
|
| 380 |
+
O O346 1 0.12012726 0.00566657 0.69624617 1 -1.170471 0 -0.283222 -0.427914 0 2.434232 0
|
| 381 |
+
O O347 1 0.49433372 0.69624668 0.37987561 1 -1.170753 0 -0.283184 -0.427787 0 2.434407 0
|
| 382 |
+
O O348 1 0.80375382 0.00566509 0.12012406 1 -1.170462 0 -0.2832 -0.427858 0 2.434321 0
|
| 383 |
+
O O349 1 0.00566842 0.69624707 0.12012274 1 -1.170612 0 -0.283165 -0.427811 0 2.434212 0
|
| 384 |
+
O O350 1 0.69625014 0.49433621 0.12012811 1 -1.170928 0 -0.283286 -0.427943 0 2.434399 0
|
| 385 |
+
O O351 1 0.49433238 0.80375279 0.12013071 1 -1.171005 0 -0.283137 -0.427853 0 2.434585 0
|
| 386 |
+
O O352 1 0.37987443 0.80375099 0.49433269 1 -1.170535 0 -0.283248 -0.427969 0 2.434159 0
|
| 387 |
+
O O353 1 0.80375255 0.12013029 0.49433312 1 -1.170721 0 -0.283198 -0.4279 0 2.434584 0
|
| 388 |
+
O O354 1 0.69624587 0.37987528 0.49433614 1 -1.170938 0 -0.283102 -0.427686 0 2.434608 0
|
| 389 |
+
O O355 1 0.80375352 0.37987598 0.00566734 1 -1.170617 0 -0.283169 -0.427821 0 2.434249 0
|
| 390 |
+
O O356 1 0.37987095 0.69624609 0.00566966 1 -1.170771 0 -0.283184 -0.42787 0 2.434554 0
|
| 391 |
+
O O357 1 0.69624710 0.12012733 0.00566652 1 -1.170671 0 -0.28322 -0.427903 0 2.434352 0
|
| 392 |
+
O O358 1 0.12012832 0.80375396 0.00566670 1 -1.170688 0 -0.283198 -0.427911 0 2.434375 0
|
| 393 |
+
O O359 1 0.12012936 0.69624765 0.49433052 1 -1.170954 0 -0.283213 -0.427946 0 2.434554 0
|
qmof_database/relaxed_structures/qmof-031e1d8.cif
ADDED
|
@@ -0,0 +1,243 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zr3H26(C27O11)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 19.01518984
|
| 5 |
+
_cell_length_b 19.01518583
|
| 6 |
+
_cell_length_c 19.01517180
|
| 7 |
+
_cell_angle_alpha 59.99997544
|
| 8 |
+
_cell_angle_beta 60.00000896
|
| 9 |
+
_cell_angle_gamma 59.99996714
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zr3H26(C27O11)2
|
| 12 |
+
_chemical_formula_sum 'Zr6 H52 C108 O44'
|
| 13 |
+
_cell_volume 4861.67962630
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Zr Zr0 1 0.90705833 0.40705780 0.59294218 1 2.633361 0 1.624547 2.371709 0 2.762186 0
|
| 35 |
+
Zr Zr1 1 0.09294247 0.59294302 0.40705747 1 2.637223 0 1.624599 2.371752 0 2.762089 0
|
| 36 |
+
Zr Zr2 1 0.09294440 0.40705649 0.59294412 1 2.637316 0 1.624602 2.371735 0 2.762169 0
|
| 37 |
+
Zr Zr3 1 0.90705631 0.59294424 0.40705636 1 2.633322 0 1.624587 2.371718 0 2.762186 0
|
| 38 |
+
Zr Zr4 1 0.90705752 0.59294327 0.59294316 1 2.637301 0 1.624586 2.37172 0 2.762168 0
|
| 39 |
+
Zr Zr5 1 0.09294329 0.40705651 0.40705689 1 2.633332 0 1.624577 2.371709 0 2.762142 0
|
| 40 |
+
H H6 1 0.92684202 0.42684251 0.71947505 1 0.616725 0 0.330931 0.422193 0 0.855793 0
|
| 41 |
+
H H7 1 0.92684189 0.71947509 0.42684178 1 0.616055 0 0.330945 0.422236 0 0.855775 0
|
| 42 |
+
H H8 1 0.21947493 0.42684187 0.42684174 1 0.616053 0 0.330966 0.422279 0 0.855734 0
|
| 43 |
+
H H9 1 0.92684242 0.42684197 0.42684150 1 0.591097 0 0.33094 0.422211 0 0.85555 0
|
| 44 |
+
H H10 1 0.32171350 0.38658492 0.17691582 1 0.090135 0 0.105246 0.112378 0 1.003316 0
|
| 45 |
+
H H11 1 0.43666412 0.32000166 0.06347493 1 0.092388 0 0.11046 0.135717 0 0.979979 0
|
| 46 |
+
H H12 1 0.31762576 0.61095997 0.18094686 1 0.055408 0 0.102885 0.095382 0 1.041026 0
|
| 47 |
+
H H13 1 0.67691690 0.61478647 0.82171304 1 0.102132 0 0.10522 0.112316 0 1.003341 0
|
| 48 |
+
H H14 1 0.56347714 0.67985879 0.93666504 1 0.090383 0 0.110455 0.135725 0 0.979966 0
|
| 49 |
+
H H15 1 0.68094914 0.39046635 0.81762525 1 0.03858 0 0.102861 0.095351 0 1.041065 0
|
| 50 |
+
H H16 1 0.88658460 0.82171443 0.61478454 1 0.070223 0 0.105255 0.112399 0 1.0033 0
|
| 51 |
+
H H17 1 0.82000013 0.93666598 0.67985744 1 0.051582 0 0.110431 0.13435 0 0.981577 0
|
| 52 |
+
H H18 1 0.11096035 0.81762744 0.39046537 1 0.076263 0 0.102867 0.095355 0 1.041074 0
|
| 53 |
+
H H19 1 0.11478721 0.17691643 0.38658469 1 0.063845 0 0.10524 0.112344 0 1.003315 0
|
| 54 |
+
H H20 1 0.17985889 0.06347810 0.31999904 1 0.050271 0 0.110464 0.134441 0 0.981555 0
|
| 55 |
+
H H21 1 0.89046692 0.18094845 0.61095876 1 0.042552 0 0.102861 0.095334 0 1.041088 0
|
| 56 |
+
H H22 1 0.32171231 0.17691626 0.61478686 1 0.102135 0 0.105245 0.112333 0 1.003304 0
|
| 57 |
+
H H23 1 0.43666504 0.06347774 0.67985846 1 0.090378 0 0.11045 0.135737 0 0.979957 0
|
| 58 |
+
H H24 1 0.31762629 0.18095016 0.39046509 1 0.038622 0 0.102863 0.095357 0 1.041072 0
|
| 59 |
+
H H25 1 0.67691688 0.82171400 0.38658436 1 0.090124 0 0.105256 0.112377 0 1.003317 0
|
| 60 |
+
H H26 1 0.56347845 0.93666682 0.31999839 1 0.092357 0 0.110443 0.135719 0 0.979931 0
|
| 61 |
+
H H27 1 0.68094755 0.81762685 0.61095932 1 0.055443 0 0.102865 0.095357 0 1.041075 0
|
| 62 |
+
H H28 1 0.11478603 0.38658342 0.82171338 1 0.070184 0 0.105233 0.112356 0 1.003317 0
|
| 63 |
+
H H29 1 0.17985768 0.31999809 0.93666643 1 0.051548 0 0.110447 0.134396 0 0.981544 0
|
| 64 |
+
H H30 1 0.89046747 0.61096022 0.81762531 1 0.07624 0 0.102875 0.095366 0 1.041044 0
|
| 65 |
+
H H31 1 0.88658557 0.61478610 0.17691610 1 0.063878 0 0.105254 0.112373 0 1.003313 0
|
| 66 |
+
H H32 1 0.82000169 0.67985920 0.06347585 1 0.050285 0 0.110465 0.134382 0 0.981525 0
|
| 67 |
+
H H33 1 0.11095985 0.39046607 0.18094838 1 0.042527 0 0.102867 0.095342 0 1.041096 0
|
| 68 |
+
H H34 1 0.11478623 0.82171425 0.17691661 1 0.102127 0 0.105216 0.112335 0 1.003347 0
|
| 69 |
+
H H35 1 0.17986061 0.93666466 0.06347624 1 0.090356 0 0.110483 0.134535 0 0.981535 0
|
| 70 |
+
H H36 1 0.89046590 0.81762753 0.18094949 1 0.038587 0 0.102849 0.095312 0 1.041071 0
|
| 71 |
+
H H37 1 0.88658434 0.17691748 0.82171433 1 0.090073 0 0.105258 0.11238 0 1.003317 0
|
| 72 |
+
H H38 1 0.82000120 0.06347695 0.93666460 1 0.092429 0 0.11042 0.135701 0 0.980011 0
|
| 73 |
+
H H39 1 0.11095973 0.18094882 0.81762573 1 0.055306 0 0.102858 0.095359 0 1.041062 0
|
| 74 |
+
H H40 1 0.32171514 0.61478527 0.38658280 1 0.070163 0 0.105234 0.112365 0 1.003357 0
|
| 75 |
+
H H41 1 0.43666723 0.67985727 0.31999861 1 0.05157 0 0.110436 0.134368 0 0.981592 0
|
| 76 |
+
H H42 1 0.31762704 0.39046560 0.61095873 1 0.076512 0 0.102862 0.095359 0 1.041084 0
|
| 77 |
+
H H43 1 0.67691808 0.38658263 0.61478475 1 0.06387 0 0.10523 0.112356 0 1.003347 0
|
| 78 |
+
H H44 1 0.56347746 0.31999925 0.67985783 1 0.050318 0 0.110443 0.134374 0 0.981565 0
|
| 79 |
+
H H45 1 0.68094947 0.61095813 0.39046576 1 0.042543 0 0.102875 0.095384 0 1.041098 0
|
| 80 |
+
H H46 1 0.62077670 0.31469054 0.87903584 1 0.588642 0 0.326965 0.353594 0 0.911244 0
|
| 81 |
+
H H47 1 0.37903844 0.68549590 0.12077707 1 0.587693 0 0.326939 0.353493 0 0.91135 0
|
| 82 |
+
H H48 1 0.81468999 0.12077583 0.68549718 1 0.587099 0 0.32697 0.353605 0 0.911141 0
|
| 83 |
+
H H49 1 0.18549687 0.87903976 0.31468780 1 0.587129 0 0.326951 0.353519 0 0.911173 0
|
| 84 |
+
H H50 1 0.62077711 0.87903925 0.68549626 1 0.587698 0 0.326934 0.353488 0 0.911347 0
|
| 85 |
+
H H51 1 0.37903901 0.12077794 0.31468815 1 0.588669 0 0.326968 0.353586 0 0.911271 0
|
| 86 |
+
H H52 1 0.18549731 0.31468890 0.12077622 1 0.58711 0 0.326963 0.353542 0 0.911222 0
|
| 87 |
+
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| 229 |
+
O O195 1 0.88424683 0.53858515 0.53858407 1 -1.194996 0 -0.791714 -1.147318 0 2.127102 0
|
| 230 |
+
O O196 1 0.03858432 0.53858486 0.38424656 1 -1.195008 0 -0.791718 -1.147295 0 2.127013 0
|
| 231 |
+
O O197 1 0.03858502 0.38424665 0.53858481 1 -1.195011 0 -0.791717 -1.14725 0 2.126997 0
|
| 232 |
+
O O198 1 0.57038369 0.30662474 0.92989446 1 -1.103449 0 -0.354488 -0.431858 0 2.24887 0
|
| 233 |
+
O O199 1 0.42989694 0.69309636 0.07038398 1 -1.104239 0 -0.354464 -0.431778 0 2.248981 0
|
| 234 |
+
O O200 1 0.80662416 0.07038485 0.69309554 1 -1.105789 0 -0.35448 -0.431824 0 2.248763 0
|
| 235 |
+
O O201 1 0.19309632 0.92989836 0.30662187 1 -1.107257 0 -0.354448 -0.431741 0 2.24879 0
|
| 236 |
+
O O202 1 0.57038477 0.92989761 0.69309551 1 -1.104246 0 -0.354419 -0.431695 0 2.249032 0
|
| 237 |
+
O O203 1 0.42989770 0.07038594 0.30662250 1 -1.103446 0 -0.354556 -0.431917 0 2.248961 0
|
| 238 |
+
O O204 1 0.19309560 0.30662288 0.07038482 1 -1.105818 0 -0.354471 -0.431773 0 2.248821 0
|
| 239 |
+
O O205 1 0.80662538 0.69309812 0.92989430 1 -1.107136 0 -0.354399 -0.431658 0 2.248847 0
|
| 240 |
+
O O206 1 0.19309860 0.07038368 0.92989361 1 -1.10391 0 -0.354443 -0.431712 0 2.248927 0
|
| 241 |
+
O O207 1 0.80662457 0.92989696 0.07038404 1 -1.103415 0 -0.354491 -0.431848 0 2.249023 0
|
| 242 |
+
O O208 1 0.57038680 0.69309418 0.30662204 1 -1.105741 0 -0.354526 -0.431861 0 2.248778 0
|
| 243 |
+
O O209 1 0.42989672 0.30662349 0.69309593 1 -1.107188 0 -0.354432 -0.431685 0 2.248838 0
|
qmof_database/relaxed_structures/qmof-05752ab.cif
ADDED
|
@@ -0,0 +1,115 @@
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH5C5N2ClO3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.02407808
|
| 5 |
+
_cell_length_b 9.99249309
|
| 6 |
+
_cell_length_c 12.97544850
|
| 7 |
+
_cell_angle_alpha 89.99954037
|
| 8 |
+
_cell_angle_beta 90.00023637
|
| 9 |
+
_cell_angle_gamma 92.72188485
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH5C5N2ClO3
|
| 12 |
+
_chemical_formula_sum 'Cd4 H20 C20 N8 Cl4 O12'
|
| 13 |
+
_cell_volume 780.18318004
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
qmof_database/relaxed_structures/qmof-0595b93.cif
ADDED
|
@@ -0,0 +1,123 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_GdH6(CO3)3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.23759906
|
| 5 |
+
_cell_length_b 9.94470063
|
| 6 |
+
_cell_length_c 11.24057318
|
| 7 |
+
_cell_angle_alpha 114.41006267
|
| 8 |
+
_cell_angle_beta 90.00002951
|
| 9 |
+
_cell_angle_gamma 89.99998665
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural GdH6(CO3)3
|
| 12 |
+
_chemical_formula_sum 'Gd4 H24 C12 O36'
|
| 13 |
+
_cell_volume 940.31251668
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
| 120 |
+
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
|
| 121 |
+
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
|
| 122 |
+
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
|
| 123 |
+
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
|
qmof_database/relaxed_structures/qmof-07fbe14.cif
ADDED
|
@@ -0,0 +1,151 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuNiH28(C2N)8
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.03790469
|
| 5 |
+
_cell_length_b 11.45880782
|
| 6 |
+
_cell_length_c 11.27506210
|
| 7 |
+
_cell_angle_alpha 112.11546558
|
| 8 |
+
_cell_angle_beta 90.01386953
|
| 9 |
+
_cell_angle_gamma 89.96095283
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuNiH28(C2N)8
|
| 12 |
+
_chemical_formula_sum 'Cu2 Ni2 H56 C32 N16'
|
| 13 |
+
_cell_volume 1081.77579310
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_ddec_charge
|
| 28 |
+
_atom_site_hle17_ddec_spin_density
|
| 29 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 30 |
+
_atom_site_hle17_magmom
|
| 31 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 32 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 34 |
+
_atom_site_hse06_10hf_magmom
|
| 35 |
+
_atom_site_hse06_ddec_charge
|
| 36 |
+
_atom_site_hse06_ddec_spin_density
|
| 37 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 38 |
+
_atom_site_hse06_magmom
|
| 39 |
+
_atom_site_pbe_cm5_charge
|
| 40 |
+
_atom_site_pbe_ddec_charge
|
| 41 |
+
_atom_site_pbe_ddec_spin_density
|
| 42 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 43 |
+
_atom_site_pbe_magmom
|
| 44 |
+
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
|
| 45 |
+
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
|
| 46 |
+
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
|
| 47 |
+
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
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
H H24 1 0.48639483 0.83969114 0.06775400 1 0.299719 0.00061 0.902839 0.001 0.29473 -0.000231 0.95628 0.0 0.299208 -1.4e-05 0.956078 0.0 0.293453 0.291566 -0.000396 0.956667 0.0
|
| 69 |
+
H H25 1 0.98634061 0.15963960 0.93145242 1 0.299851 -0.000629 0.902871 -0.001 0.295161 0.000208 0.955769 0.0 0.299591 -7e-06 0.955575 0.0 0.294031 0.292027 0.000372 0.956167 0.0
|
| 70 |
+
H H26 1 0.61149133 0.44144822 0.53023807 1 0.055586 7e-05 0.933146 0.0 0.075013 4.4e-05 0.995136 0.0 0.075446 3.2e-05 0.99588 0.0 0.085709 0.07444 5.5e-05 0.995024 0.0
|
| 71 |
+
H H27 1 0.11157248 0.55820538 0.46965623 1 0.055522 -7.3e-05 0.933085 0.0 0.075233 -4.3e-05 0.994921 0.0 0.075668 -3.2e-05 0.995652 0.0 0.085908 0.074669 -5.4e-05 0.9948 0.0
|
| 72 |
+
H H28 1 0.48676280 0.55201147 0.51209729 1 0.059695 -0.000545 0.935558 -0.001 0.077056 -0.000321 0.996822 0.0 0.078094 -0.000194 0.996395 0.0 0.086716 0.076226 -0.000429 0.997333 -0.001
|
| 73 |
+
H H29 1 0.98671274 0.44786675 0.48785061 1 0.059743 0.000532 0.936275 0.001 0.077341 0.00032 0.997369 0.0 0.078376 0.000194 0.996942 0.0 0.086954 0.076518 0.000427 0.99788 0.001
|
| 74 |
+
H H30 1 0.42705989 0.81810762 0.41775223 1 0.304563 0.000611 0.866793 0.002 0.305716 -0.00053 0.907916 0.0 0.311316 -0.000294 0.905291 0.0 0.310978 0.30176 -0.000729 0.910143 0.0
|
| 75 |
+
H H31 1 0.92718693 0.18123994 0.58233116 1 0.305528 -0.000635 0.86681 -0.002 0.306202 0.000526 0.908345 0.0 0.311763 0.000289 0.90578 0.0 0.311177 0.30227 0.000726 0.910553 0.0
|
| 76 |
+
H H32 1 0.25645261 0.80551792 0.35908577 1 0.291991 0.000689 0.895442 0.002 0.285535 -0.000347 0.954133 0.0 0.291443 -7.4e-05 0.950404 0.001 0.297992 0.281541 -0.00057 0.956792 0.0
|
| 77 |
+
H H33 1 0.75639851 0.19430719 0.64116853 1 0.292585 -0.00071 0.896015 -0.002 0.286092 0.000329 0.954519 0.0 0.291998 5.8e-05 0.950766 -0.001 0.298342 0.282106 0.00055 0.957205 0.0
|
| 78 |
+
H H34 1 0.33518860 0.37732562 0.35743317 1 0.074398 0.000153 0.927432 0.0 0.093646 4.6e-05 0.987485 0.0 0.09414 3.6e-05 0.988106 0.0 0.093143 0.093143 5.1e-05 0.987185 0.0
|
| 79 |
+
H H35 1 0.83530184 0.62263320 0.64259858 1 0.074465 -0.000184 0.926676 0.0 0.0936 -4.7e-05 0.986967 0.0 0.09411 -3.6e-05 0.987607 0.0 0.092993 0.093091 -5.1e-05 0.986664 0.0
|
| 80 |
+
H H36 1 0.52118782 0.36289955 0.30448858 1 0.085691 0.000111 0.935258 0.0 0.10342 -5.8e-05 0.994654 0.0 0.104139 -4.2e-05 0.995136 0.0 0.096009 0.102846 -6.9e-05 0.994244 0.0
|
| 81 |
+
H H37 1 0.02136068 0.63683209 0.69549994 1 0.085638 -0.000117 0.934579 0.0 0.103495 5.5e-05 0.993936 0.0 0.104235 4e-05 0.994445 0.0 0.095867 0.1029 6.6e-05 0.993526 0.0
|
| 82 |
+
H H38 1 0.57016113 0.20293583 0.39778050 1 0.049216 -1.5e-05 0.89556 0.0 0.065823 5e-05 0.948261 0.0 0.065131 4e-05 0.949288 0.0 0.11088 0.06599 5.2e-05 0.947837 0.0
|
| 83 |
+
H H39 1 0.07033821 0.79667510 0.60212561 1 0.049401 1.1e-05 0.895356 0.0 0.065919 -4.9e-05 0.948 0.0 0.065239 -3.9e-05 0.949051 0.0 0.110994 0.066064 -5.1e-05 0.947561 0.0
|
| 84 |
+
H H40 1 0.22300846 0.71620908 0.11681949 1 0.043185 0.000137 0.90245 0.0 0.060309 0.000139 0.958513 0.0 0.059027 0.000109 0.960739 0.0 0.110092 0.060938 0.000158 0.957112 0.0
|
| 85 |
+
H H41 1 0.72290542 0.28415051 0.88331901 1 0.043281 -0.000156 0.902042 0.0 0.06026 -0.00014 0.958174 0.0 0.058923 -0.00011 0.960475 0.0 0.110008 0.060923 -0.000158 0.956725 0.0
|
| 86 |
+
H H42 1 0.51003219 0.61834683 0.96855077 1 0.074982 0.000172 0.94344 0.0 0.091721 5.7e-05 1.007468 0.0 0.092318 4.3e-05 1.008005 0.0 0.090422 0.091223 6.6e-05 1.006886 0.0
|
| 87 |
+
H H43 1 0.01000325 0.38166154 0.03158754 1 0.07485 -0.000178 0.943278 0.0 0.091712 -5.7e-05 1.007227 0.0 0.092295 -4.3e-05 1.007807 0.0 0.09037 0.091218 -6.6e-05 1.006613 0.0
|
| 88 |
+
H H44 1 0.33360139 0.62156745 0.90304686 1 0.083945 0.000114 0.938495 0.0 0.09988 -7.9e-05 1.000045 0.0 0.101175 -6.4e-05 0.999376 0.0 0.094678 0.099081 -9.3e-05 1.000025 0.0
|
| 89 |
+
H H45 1 0.83347003 0.37864606 0.09712994 1 0.083695 -0.00011 0.937615 0.0 0.099512 7.8e-05 0.999484 0.0 0.100844 6.3e-05 0.998797 0.0 0.094398 0.098678 9.2e-05 0.99949 0.0
|
| 90 |
+
H H46 1 0.40013125 0.40462822 0.90224357 1 0.061385 -0.000587 0.947531 -0.001 0.078093 -0.000391 1.015021 0.0 0.078842 -0.000241 1.014269 0.0 0.087405 0.077376 -0.000528 1.01571 -0.001
|
| 91 |
+
H H47 1 0.90006841 0.59542767 0.09769385 1 0.06182 0.000601 0.947851 0.001 0.078371 0.000389 1.015467 0.0 0.079125 0.000241 1.014705 0.0 0.08766 0.07767 0.000526 1.016148 0.001
|
| 92 |
+
H H48 1 0.23687191 0.46588805 0.98859114 1 0.055055 6.1e-05 0.948432 0.0 0.074337 1.6e-05 1.01164 0.0 0.074671 1.4e-05 1.012705 0.0 0.084473 0.073718 1.7e-05 1.011274 0.0
|
| 93 |
+
H H49 1 0.73675195 0.53438529 0.01143059 1 0.055075 -4.4e-05 0.949007 0.0 0.074465 -1.6e-05 1.012074 0.0 0.074801 -1.4e-05 1.013138 0.0 0.084595 0.073799 -1.6e-05 1.011769 0.0
|
| 94 |
+
H H50 1 0.39182928 0.37534258 0.11147039 1 0.074833 -0.00046 0.968594 -0.001 0.089066 -0.000273 1.036051 0.0 0.088617 -0.000163 1.038611 0.0 0.08913 0.089264 -0.000371 1.034433 -0.001
|
| 95 |
+
H H51 1 0.89171168 0.62465975 0.88849593 1 0.07516 0.000476 0.968841 0.001 0.089472 0.000272 1.03614 0.0 0.088978 0.000162 1.038749 0.0 0.089186 0.089696 0.000369 1.034484 0.001
|
| 96 |
+
H H52 1 0.54518842 0.46671015 0.10295584 1 0.059524 6.8e-05 0.938717 0.0 0.081476 1.9e-05 0.996151 0.0 0.081448 1.7e-05 0.997697 0.0 0.086986 0.081514 2.2e-05 0.994831 0.0
|
| 97 |
+
H H53 1 0.04511666 0.53317696 0.89704495 1 0.059783 -6e-05 0.938652 0.0 0.081679 -2e-05 0.996076 0.0 0.081665 -1.8e-05 0.997597 0.0 0.087073 0.081668 -2.2e-05 0.99482 0.0
|
| 98 |
+
H H54 1 0.42197907 0.56537288 0.31521718 1 0.06747 6.9e-05 0.95688 0.0 0.084576 -0.000125 1.021268 0.0 0.08548 -9e-05 1.021102 0.0 0.089035 0.083792 -0.00016 1.02167 0.0
|
| 99 |
+
H H55 1 0.92188674 0.43455959 0.68472049 1 0.067069 -7.8e-05 0.956226 0.0 0.084326 0.000127 1.020573 0.0 0.085243 9.1e-05 1.02041 0.0 0.08895 0.083534 0.000163 1.020978 0.0
|
| 100 |
+
H H56 1 0.25110763 0.56888223 0.23976884 1 0.06834 0.000127 0.927641 0.0 0.089956 1.8e-05 0.984619 0.0 0.090461 1.8e-05 0.985201 0.0 0.090919 0.08954 1.3e-05 0.984137 0.0
|
| 101 |
+
H H57 1 0.75095762 0.43125170 0.76021112 1 0.068155 -0.000138 0.926999 0.0 0.089631 -1.8e-05 0.984233 0.0 0.090188 -1.7e-05 0.984759 0.0 0.090742 0.089216 -1.3e-05 0.983741 0.0
|
| 102 |
+
H H58 1 0.53395163 0.70827326 0.21881870 1 0.0513 -5.3e-05 0.900576 0.0 0.068671 3e-06 0.954317 0.0 0.067715 3e-06 0.95607 0.0 0.113001 0.069183 -1e-06 0.953175 0.0
|
| 103 |
+
H H59 1 0.03389245 0.29178885 0.78141695 1 0.051373 4.7e-05 0.900401 0.0 0.06873 -3e-06 0.954216 0.0 0.067783 -5e-06 0.95596 0.0 0.112931 0.069236 -0.0 0.953071 0.0
|
| 104 |
+
C C60 1 0.03638333 0.85960790 0.00232927 1 0.033081 7.6e-05 3.522924 0.0 0.007912 7.3e-05 3.865827 0.0 0.013026 5.7e-05 3.867121 0.0 0.0017 0.001456 5.9e-05 3.86563 0.0
|
| 105 |
+
C C61 1 0.53662780 0.14053352 0.99765283 1 0.033113 2e-06 3.522855 0.0 0.008085 -6.7e-05 3.86549 0.0 0.01318 -5e-05 3.866802 0.0 0.001614 0.001625 -5e-05 3.865295 0.0
|
| 106 |
+
C C62 1 0.74628512 0.83861346 0.98727118 1 0.017477 6.9e-05 3.53987 0.0 -0.008216 9.6e-05 3.886948 0.0 -0.004425 7.6e-05 3.889513 0.0 -0.008898 -0.01372 7.9e-05 3.885558 0.0
|
| 107 |
+
C C63 1 0.24636425 0.16147014 0.01267659 1 0.017298 -3.3e-05 3.540118 0.0 -0.00854 -9.9e-05 3.887504 0.0 -0.004754 -6.7e-05 3.890056 0.0 -0.00912 -0.014047 -8e-05 3.886117 0.0
|
| 108 |
+
C C64 1 0.73787817 0.92997377 0.23953654 1 0.062239 0.002467 3.520925 0.002 0.040409 0.001955 3.861684 0.002 0.051255 0.00178 3.858224 0.002 0.00439 0.030854 0.001978 3.863397 0.002
|
| 109 |
+
C C65 1 0.23811586 0.06993921 0.76036421 1 0.061989 -0.002372 3.522627 -0.002 0.040309 -0.001939 3.863152 -0.002 0.050941 -0.00176 3.859937 -0.002 0.004799 0.030806 -0.001958 3.864873 -0.002
|
| 110 |
+
C C66 1 0.01590035 0.94562077 0.25083527 1 0.060278 0.00169 3.542151 0.002 0.035938 0.001413 3.887551 0.001 0.045166 0.001298 3.884759 0.001 0.002185 0.027959 0.001382 3.888051 0.001
|
| 111 |
+
C C67 1 0.51613670 0.05450438 0.74927174 1 0.060337 -0.001793 3.541407 -0.002 0.035885 -0.001421 3.88676 -0.001 0.045158 -0.001301 3.88392 -0.001 0.002536 0.027865 -0.001386 3.887352 -0.001
|
| 112 |
+
C C68 1 0.35974218 0.21418932 0.48931437 1 0.151691 0.000857 3.58959 0.003 0.136911 -0.000878 3.834653 0.001 0.141298 -0.00019 3.85119 0.002 0.000869 0.134055 -0.001429 3.823909 0.001
|
| 113 |
+
C C69 1 0.85991116 0.78588721 0.51075463 1 0.15168 -0.000877 3.589707 -0.003 0.13718 0.00089 3.83439 -0.001 0.141554 0.000194 3.851013 -0.002 0.001231 0.134396 0.001433 3.823514 -0.001
|
| 114 |
+
C C70 1 0.40306027 0.31195315 0.61987427 1 -0.158419 -0.005087 3.679237 -0.005 -0.204266 -0.003195 3.94309 -0.003 -0.205906 -0.002251 3.958163 -0.002 -0.165044 -0.203023 -0.003893 3.932457 -0.004
|
| 115 |
+
C C71 1 0.90307556 0.68798306 0.38009502 1 -0.158544 0.005114 3.675821 0.005 -0.204519 0.0032 3.93959 0.003 -0.206168 0.002262 3.954643 0.002 -0.165024 -0.203329 0.003897 3.928963 0.004
|
| 116 |
+
C C72 1 0.39904378 0.44560194 0.61998759 1 -0.107101 -0.001294 3.684469 -0.001 -0.146379 -0.000966 3.946398 -0.001 -0.147628 -0.000631 3.962172 -0.001 -0.164702 -0.145178 -0.001249 3.93542 -0.001
|
| 117 |
+
C C73 1 0.89907583 0.55429422 0.37999162 1 -0.107257 0.001214 3.685804 0.001 -0.146375 0.000971 3.947628 0.001 -0.147678 0.000629 3.963468 0.001 -0.164841 -0.145185 0.001244 3.936675 0.001
|
| 118 |
+
C C74 1 0.49416508 0.45599823 0.51193473 1 -0.101803 -0.001412 3.706224 -0.002 -0.143924 -0.001067 3.978811 -0.001 -0.144878 -0.000719 3.993744 -0.001 -0.164789 -0.143076 -0.001358 3.968634 -0.002
|
| 119 |
+
C C75 1 0.99422654 0.54380012 0.48791624 1 -0.101555 0.001438 3.706858 0.002 -0.144336 0.001063 3.979942 0.001 -0.145252 0.000721 3.994893 0.001 -0.165187 -0.143522 0.001353 3.969774 0.002
|
| 120 |
+
C C76 1 0.44898464 0.35860241 0.38116792 1 -0.1719 -0.004581 3.672239 -0.005 -0.216686 -0.002984 3.933496 -0.003 -0.218458 -0.002128 3.947505 -0.002 -0.165441 -0.215199 -0.003629 3.923615 -0.003
|
| 121 |
+
C C77 1 0.94912718 0.64128949 0.61879766 1 -0.172115 0.004643 3.668111 0.005 -0.217013 0.003002 3.929628 0.003 -0.218834 0.002147 3.943712 0.002 -0.165277 -0.215531 0.003643 3.919715 0.003
|
| 122 |
+
C C78 1 0.45486859 0.22592082 0.38230421 1 0.150596 -9e-06 3.58894 0.002 0.134439 -0.001358 3.835396 0.0 0.138922 -0.000594 3.851428 0.001 -0.001117 0.131579 -0.001952 3.824942 0.0
|
| 123 |
+
C C79 1 0.95500035 0.77406910 0.61774540 1 0.151135 1.4e-05 3.587776 -0.002 0.135172 0.001369 3.833711 0.0 0.1396 0.000605 3.849827 -0.001 -0.000824 0.132362 0.00196 3.823136 0.0
|
| 124 |
+
C C80 1 0.34463012 0.71660606 0.10714643 1 0.155204 0.000212 3.575374 0.002 0.138915 -0.001101 3.821135 0.0 0.14274 -0.000441 3.838881 0.001 0.001138 0.136512 -0.00162 3.809225 0.0
|
| 125 |
+
C C81 1 0.84454052 0.28340601 0.89288666 1 0.155911 -0.000172 3.572635 -0.002 0.139833 0.001111 3.818353 0.0 0.143681 0.000453 3.836087 -0.001 0.00165 0.137424 0.001632 3.806472 0.0
|
| 126 |
+
C C82 1 0.39071884 0.60920053 0.98358878 1 -0.175777 -0.004587 3.670806 -0.005 -0.219032 -0.002967 3.929243 -0.003 -0.220583 -0.002108 3.942478 -0.002 -0.166882 -0.217479 -0.00363 3.919346 -0.003
|
| 127 |
+
C C83 1 0.89062689 0.39090383 0.01650081 1 -0.175337 0.004582 3.667163 0.005 -0.2186 0.002969 3.925624 0.003 -0.220194 0.002121 3.938924 0.002 -0.166298 -0.216999 0.003629 3.915678 0.003
|
| 128 |
+
C C84 1 0.35764483 0.48004822 0.98879524 1 -0.099094 -0.001274 3.690362 -0.001 -0.141624 -0.000911 3.958651 -0.001 -0.142346 -0.000604 3.973459 -0.001 -0.165427 -0.14117 -0.001179 3.94873 -0.001
|
| 129 |
+
C C85 1 0.85752844 0.52012366 0.01118234 1 -0.09978 0.001188 3.692394 0.001 -0.142391 0.00091 3.960812 0.001 -0.143109 0.000598 3.975628 0.001 -0.166253 -0.141936 0.001172 3.950858 0.001
|
| 130 |
+
C C86 1 0.42329271 0.46640541 0.10803550 1 -0.112726 -0.001361 3.692551 -0.002 -0.153498 -0.001073 3.955022 -0.001 -0.154924 -0.000714 3.971209 -0.001 -0.170263 -0.15219 -0.001384 3.943598 -0.002
|
| 131 |
+
C C87 1 0.92322301 0.53364447 0.89199442 1 -0.113114 0.001325 3.694124 0.002 -0.153783 0.00107 3.956404 0.001 -0.155179 0.000718 3.972618 0.001 -0.170241 -0.152468 0.00138 3.944947 0.002
|
| 132 |
+
C C88 1 0.37235769 0.57378194 0.22972717 1 -0.162855 -0.00422 3.692444 -0.004 -0.207756 -0.002974 3.954332 -0.003 -0.208922 -0.002119 3.967224 -0.002 -0.165884 -0.206728 -0.003633 3.945344 -0.003
|
| 133 |
+
C C89 1 0.87227712 0.42626322 0.77030574 1 -0.162023 0.004239 3.689764 0.004 -0.206936 0.002982 3.951761 0.003 -0.208148 0.002127 3.96469 0.002 -0.165446 -0.205898 0.003639 3.942758 0.003
|
| 134 |
+
C C90 1 0.41262562 0.70096349 0.22461464 1 0.143722 0.000416 3.603986 0.002 0.125315 -0.000963 3.854661 0.001 0.129432 -0.000306 3.870834 0.001 -0.002556 0.122692 -0.001491 3.843786 0.0
|
| 135 |
+
C C91 1 0.91254449 0.29900883 0.77545955 1 0.143483 -0.000426 3.603111 -0.002 0.124982 0.000964 3.853827 -0.001 0.129099 0.000309 3.870004 -0.001 -0.002649 0.122358 0.001489 3.842981 0.0
|
| 136 |
+
N N92 1 0.13441503 0.83618693 0.92815883 1 -0.436241 -4.8e-05 2.744229 0.0 -0.396126 -5.1e-05 2.986251 0.0 -0.407522 -2.5e-05 2.997778 0.0 -0.366137 -0.386944 -4.8e-05 2.978212 0.0
|
| 137 |
+
N N93 1 0.63477655 0.16389587 0.07174401 1 -0.436321 -1.6e-05 2.743808 0.0 -0.396241 5.8e-05 2.985688 0.0 -0.407649 3e-05 2.997227 0.0 -0.36596 -0.387046 5.8e-05 2.977644 0.0
|
| 138 |
+
N N94 1 0.66082140 0.79938351 0.90256652 1 -0.438365 -1.9e-05 2.706848 0.0 -0.398493 -1.8e-05 2.941347 0.0 -0.409345 -0.0 2.953795 0.0 -0.376206 -0.389418 -2.4e-05 2.932551 0.0
|
| 139 |
+
N N95 1 0.16083040 0.20059333 0.09734749 1 -0.438033 -1.7e-05 2.707085 0.0 -0.398162 2.2e-05 2.941683 0.0 -0.409034 -8e-06 2.954157 0.0 -0.37586 -0.38907 2.4e-05 2.932863 0.0
|
| 140 |
+
N N96 1 0.64950170 0.95096904 0.32182634 1 -0.477099 0.00081 2.886023 -0.001 -0.43746 0.000931 3.163557 0.0 -0.45234 0.000816 3.170317 0.0 -0.385513 -0.426774 0.001024 3.157977 0.0
|
| 141 |
+
N N97 1 0.14990499 0.04874214 0.67794677 1 -0.476866 -0.000887 2.88644 0.001 -0.437307 -0.000935 3.163737 0.0 -0.452102 -0.000824 3.170539 0.0 -0.385441 -0.426723 -0.001029 3.158112 0.0
|
| 142 |
+
N N98 1 0.09548797 0.97324664 0.33995925 1 -0.484318 0.000693 2.854469 -0.001 -0.445758 0.000835 3.128437 0.0 -0.459503 0.000784 3.136502 0.0 -0.38071 -0.436031 0.000911 3.122084 0.0
|
| 143 |
+
N N99 1 0.59578180 0.02690207 0.66018997 1 -0.484217 -0.000599 2.854304 0.001 -0.445464 -0.000824 3.128211 0.0 -0.459213 -0.00078 3.136229 0.0 -0.38102 -0.435803 -0.0009 3.121937 0.0
|
| 144 |
+
N N100 1 0.37181016 0.08328127 0.48172583 1 -0.616692 -0.103704 3.140681 -0.124 -0.605557 -0.070733 3.408611 -0.088 -0.636571 -0.058281 3.414817 -0.077 -0.642759 -0.58655 -0.077494 3.405795 -0.093
|
| 145 |
+
N N101 1 0.87176798 0.91683212 0.51846921 1 -0.616793 0.103655 3.144601 0.124 -0.605994 0.070818 3.412297 0.088 -0.636969 0.058419 3.418463 0.077 -0.643807 -0.587142 0.077562 3.409512 0.093
|
| 146 |
+
N N102 1 0.40719211 0.12651213 0.26089818 1 -0.615303 -0.097261 3.119363 -0.117 -0.602767 -0.06642 3.385509 -0.083 -0.632857 -0.055147 3.390841 -0.073 -0.637058 -0.584839 -0.072478 3.383881 -0.088
|
| 147 |
+
N N103 1 0.90735484 0.87369525 0.73908419 1 -0.616412 0.097381 3.12239 0.117 -0.603951 0.06661 3.387955 0.084 -0.633926 0.055357 3.393225 0.073 -0.638348 -0.58618 0.072648 3.386317 0.088
|
| 148 |
+
N N104 1 0.38403758 0.84292027 0.10898171 1 -0.621275 -0.08756 3.084386 -0.106 -0.606147 -0.060793 3.345612 -0.076 -0.635424 -0.050549 3.350252 -0.067 -0.63143 -0.588039 -0.066429 3.343562 -0.08
|
| 149 |
+
N N105 1 0.88382391 0.15689398 0.89077768 1 -0.621636 0.087599 3.086981 0.106 -0.606645 0.060916 3.348119 0.076 -0.635791 0.050715 3.352616 0.067 -0.632879 -0.588751 0.066505 3.346175 0.081
|
| 150 |
+
N N106 1 0.36624605 0.81020164 0.33858738 1 -0.609581 -0.082322 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
|
| 151 |
+
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
|
qmof_database/relaxed_structures/qmof-0baeff6.cif
ADDED
|
@@ -0,0 +1,176 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_MgH16C8O7
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.03981434
|
| 5 |
+
_cell_length_b 9.02294588
|
| 6 |
+
_cell_length_c 17.06090000
|
| 7 |
+
_cell_angle_alpha 101.36639198
|
| 8 |
+
_cell_angle_beta 90.00000000
|
| 9 |
+
_cell_angle_gamma 90.00000000
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural MgH16C8O7
|
| 12 |
+
_chemical_formula_sum 'Mg4 H64 C32 O28'
|
| 13 |
+
_cell_volume 1213.37161067
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_charge
|
| 43 |
+
_atom_site_pbe_bader_spin_density
|
| 44 |
+
_atom_site_pbe_cm5_charge
|
| 45 |
+
_atom_site_pbe_ddec_charge
|
| 46 |
+
_atom_site_pbe_ddec_spin_density
|
| 47 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 48 |
+
_atom_site_pbe_magmom
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
| 120 |
+
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
|
| 121 |
+
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
|
| 122 |
+
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
|
| 123 |
+
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
|
| 124 |
+
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 -0.325744 0 3.953813 0 -0.061975 0 -0.11519 -0.304368 0 3.923943 0
|
| 125 |
+
C C76 1 0.14419985 0.69843038 0.22226043 1 0 0.075072 0 3.686399 0 0 0.067476 0 3.935522 0 0 0.07116 0 3.955083 0 -0.040121 0 -0.069781 0.065026 0 3.922183 0
|
| 126 |
+
C C77 1 0.64420144 0.80156764 0.77774022 1 0 0.075066 0 3.68645 0 0 0.067461 0 3.935573 0 0 0.071148 0 3.955129 0 -0.040117 0 -0.069773 0.06501 0 3.922235 0
|
| 127 |
+
C C78 1 0.85579837 0.30156868 0.77774082 1 0 0.075012 0 3.686412 0 0 0.067404 0 3.935559 0 0 0.07109 0 3.955116 0 -0.040131 0 -0.069799 0.064954 0 3.922222 0
|
| 128 |
+
C C79 1 0.35580175 0.19843028 0.22226033 1 0 0.075097 0 3.686414 0 0 0.067493 0 3.935538 0 0 0.07118 0 3.955095 0 -0.04013 0 -0.069772 0.065043 0 3.922201 0
|
| 129 |
+
C C80 1 0.16236196 0.57020827 0.15293216 1 0 -0.3042 0 3.769859 0 0 -0.376201 0 4.003677 0 0 -0.378883 0 4.015726 0 -0.076045 0 -0.239491 -0.373932 0 3.995074 0
|
| 130 |
+
C C81 1 0.66236107 0.92978975 0.84706790 1 0 -0.304165 0 3.769871 0 0 -0.376184 0 4.003687 0 0 -0.378867 0 4.01574 0 -0.07604 0 -0.23944 -0.373911 0 3.995082 0
|
| 131 |
+
C C82 1 0.83763999 0.42978966 0.84706721 1 0 -0.304146 0 3.769884 0 0 -0.376173 0 4.003718 0 0 -0.378857 0 4.015768 0 -0.076055 0 -0.239488 -0.373902 0 3.995115 0
|
| 132 |
+
C C83 1 0.33763964 0.07021044 0.15293171 1 0 -0.304218 0 3.769849 0 0 -0.376236 0 4.003665 0 0 -0.37892 0 4.015714 0 -0.075988 0 -0.239488 -0.373964 0 3.995062 0
|
| 133 |
+
C C84 1 0.69823254 0.69693591 0.25235218 1 0 0.737484 0 3.884806 0 0 0.687961 0 4.178087 0 0 0.722816 0 4.166835 0 1.572862 0 0.221448 0.664323 0 4.18501 0
|
| 134 |
+
C C85 1 0.19823468 0.80306550 0.74764881 1 0 0.737573 0 3.884566 0 0 0.688032 0 4.177885 0 0 0.722874 0 4.16665 0 1.572817 0 0.221497 0.664395 0 4.184809 0
|
| 135 |
+
C C86 1 0.30176692 0.30306540 0.74764872 1 0 0.737544 0 3.884646 0 0 0.688045 0 4.177895 0 0 0.722896 0 4.166648 0 1.572822 0 0.221488 0.664409 0 4.184818 0
|
| 136 |
+
C C87 1 0.80176603 0.19693582 0.25235150 1 0 0.737561 0 3.884697 0 0 0.688065 0 4.177926 0 0 0.72293 0 4.166662 0 1.572833 0 0.221489 0.664429 0 4.184848 0
|
| 137 |
+
C C88 1 0.67577929 0.75091524 0.17614339 1 0 -0.278236 0 3.683694 0 0 -0.29381 0 3.937818 0 0 -0.305509 0 3.955574 0 0.005537 0 -0.109389 -0.285873 0 3.925987 0
|
| 138 |
+
C C89 1 0.17578142 0.74908730 0.82385772 1 0 -0.278389 0 3.683727 0 0 -0.293986 0 3.93789 0 0 -0.305682 0 3.955648 0 0.005693 0 -0.109503 -0.286049 0 3.92606 0
|
| 139 |
+
C C90 1 0.32422017 0.24908494 0.82385739 1 0 -0.278253 0 3.683704 0 0 -0.29384 0 3.937828 0 0 -0.305539 0 3.955588 0 0.005681 0 -0.109415 -0.285904 0 3.925998 0
|
| 140 |
+
C C91 1 0.82421804 0.25091402 0.17614259 1 0 -0.278347 0 3.68374 0 0 -0.293933 0 3.937885 0 0 -0.305634 0 3.955636 0 0.005422 0 -0.109489 -0.285995 0 3.926053 0
|
| 141 |
+
C C92 1 0.60995190 0.66440022 0.11051576 1 0 0.054744 0 3.720112 0 0 0.045006 0 3.974377 0 0 0.047775 0 3.995578 0 -0.169013 0 -0.078214 0.043287 0 3.959928 0
|
| 142 |
+
C C93 1 0.10995279 0.83560232 0.88948477 1 0 0.054844 0 3.720086 0 0 0.045108 0 3.974343 0 0 0.047877 0 3.995544 0 -0.169054 0 -0.078114 0.043387 0 3.959897 0
|
| 143 |
+
C C94 1 0.39004756 0.33559996 0.88948385 1 0 0.054718 0 3.720112 0 0 0.04498 0 3.974378 0 0 0.047748 0 3.995579 0 -0.16902 0 -0.078217 0.043261 0 3.95993 0
|
| 144 |
+
C C95 1 0.89004667 0.16439787 0.11051484 1 0 0.054778 0 3.720034 0 0 0.045027 0 3.974298 0 0 0.047796 0 3.9955 0 -0.169022 0 -0.078158 0.043306 0 3.959853 0
|
| 145 |
+
C C96 1 0.59184824 0.71010687 0.03156262 1 0 -0.30436 0 3.781703 0 0 -0.376933 0 4.017982 0 0 -0.379269 0 4.028444 0 -0.083799 0 -0.23741 -0.374951 0 4.010355 0
|
| 146 |
+
C C97 1 0.09184789 0.78989341 0.96843650 1 0 -0.304276 0 3.781652 0 0 -0.376826 0 4.017928 0 0 -0.379161 0 4.02839 0 -0.083786 0 -0.237419 -0.374847 0 4.010301 0
|
| 147 |
+
C C98 1 0.40815122 0.28989219 0.96843745 1 0 -0.304308 0 3.78176 0 0 -0.376883 0 4.018034 0 0 -0.379219 0 4.028496 0 -0.083782 0 -0.237412 -0.374899 0 4.010409 0
|
| 148 |
+
C C99 1 0.90815281 0.21010565 0.03156241 1 0 -0.304302 0 3.781679 0 0 -0.376867 0 4.017957 0 0 -0.379204 0 4.028419 0 -0.083757 0 -0.237382 -0.374885 0 4.010331 0
|
| 149 |
+
O O100 1 0.60735233 0.06874197 0.38687298 1 0 -0.902452 0 1.847496 0 0 -0.843453 0 2.028635 0 0 -0.860979 0 1.997269 0 -1.344722 0 -0.615411 -0.831155 0 2.050374 0
|
| 150 |
+
O O101 1 0.10735198 0.43125812 0.61312653 1 0 -0.902484 0 1.847462 0 0 -0.84349 0 2.028605 0 0 -0.861017 0 1.997236 0 -1.344722 0 -0.615423 -0.831193 0 2.050343 0
|
| 151 |
+
O O102 1 0.39264837 0.93125821 0.61312662 1 0 -0.902471 0 1.847474 0 0 -0.843474 0 2.028617 0 0 -0.861002 0 1.997251 0 -1.344715 0 -0.615414 -0.831176 0 2.050356 0
|
| 152 |
+
O O103 1 0.89264748 0.56874207 0.38687308 1 0 -0.902459 0 1.847482 0 0 -0.84346 0 2.028625 0 0 -0.860985 0 1.997258 0 -1.344722 0 -0.615408 -0.831161 0 2.050365 0
|
| 153 |
+
O O104 1 0.93416461 0.19503778 0.43992805 1 0 -0.906072 0 1.907373 0 0 -0.84619 0 2.099767 0 0 -0.865042 0 2.065423 0 -1.3182 0 -0.597176 -0.832855 0 2.123824 0
|
| 154 |
+
O O105 1 0.43416550 0.30496118 0.56007193 1 0 -0.906104 0 1.907323 0 0 -0.846211 0 2.099752 0 0 -0.865049 0 2.065442 0 -1.318194 0 -0.597191 -0.832882 0 2.123795 0
|
| 155 |
+
O O106 1 0.06583485 0.80496240 0.56007214 1 0 -0.906143 0 1.907276 0 0 -0.846242 0 2.099701 0 0 -0.865079 0 2.065389 0 -1.318203 0 -0.597207 -0.832908 0 2.123759 0
|
| 156 |
+
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
|
| 157 |
+
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
|
| 158 |
+
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
|
| 159 |
+
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
|
| 160 |
+
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
|
| 161 |
+
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 -0.695782 0 2.290808 0 -1.257123 0 -0.364357 -0.654702 0 2.310784 0
|
| 162 |
+
O O113 1 0.58924993 0.57083906 0.64020550 1 0 -0.73345 0 2.056451 0 0 -0.671369 0 2.302951 0 0 -0.695709 0 2.290919 0 -1.257084 0 -0.364323 -0.654628 0 2.310889 0
|
| 163 |
+
O O114 1 0.91074740 0.07083784 0.64020528 1 0 -0.733514 0 2.056459 0 0 -0.671464 0 2.302974 0 0 -0.695802 0 2.290941 0 -1.257104 0 -0.364378 -0.654723 0 2.310912 0
|
| 164 |
+
O O115 1 0.41075202 0.42916225 0.35979481 1 0 -0.733494 0 2.056422 0 0 -0.671415 0 2.302948 0 0 -0.695756 0 2.290915 0 -1.257101 0 -0.364342 -0.654675 0 2.310888 0
|
| 165 |
+
O O116 1 0.34208128 0.88807588 0.40410309 1 0 -0.669649 0 1.975246 0 0 -0.589761 0 2.179976 0 0 -0.616494 0 2.16681 0 -1.192993 0 -0.3107 -0.571285 0 2.188486 0
|
| 166 |
+
O O117 1 0.84208163 0.61192440 0.59589778 1 0 -0.669624 0 1.975275 0 0 -0.58974 0 2.180004 0 0 -0.616473 0 2.166838 0 -1.193432 0 -0.310681 -0.571264 0 2.188513 0
|
| 167 |
+
O O118 1 0.65791693 0.11192431 0.59589710 1 0 -0.669666 0 1.975209 0 0 -0.589791 0 2.179929 0 0 -0.616524 0 2.166763 0 -1.193019 0 -0.310701 -0.571316 0 2.188442 0
|
| 168 |
+
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
|
| 169 |
+
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
|
| 170 |
+
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
|
| 171 |
+
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
|
| 172 |
+
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
|
| 173 |
+
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
|
| 174 |
+
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
|
| 175 |
+
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
|
| 176 |
+
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
|
qmof_database/relaxed_structures/qmof-0ca8ad2.cif
ADDED
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@@ -0,0 +1,91 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_TbH(CO2)3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.60850802
|
| 5 |
+
_cell_length_b 7.05032388
|
| 6 |
+
_cell_length_c 10.60638564
|
| 7 |
+
_cell_angle_alpha 90.00003179
|
| 8 |
+
_cell_angle_beta 90.00000078
|
| 9 |
+
_cell_angle_gamma 90.00003227
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural TbH(CO2)3
|
| 12 |
+
_chemical_formula_sum 'Tb4 H4 C12 O24'
|
| 13 |
+
_cell_volume 494.17401279
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
qmof_database/relaxed_structures/qmof-11c9682.cif
ADDED
|
@@ -0,0 +1,121 @@
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|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH12C16N4(ClO)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 3.74376839
|
| 5 |
+
_cell_length_b 14.49852605
|
| 6 |
+
_cell_length_c 15.74347011
|
| 7 |
+
_cell_angle_alpha 71.86806838
|
| 8 |
+
_cell_angle_beta 83.14736320
|
| 9 |
+
_cell_angle_gamma 82.56572173
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH12C16N4(ClO)2
|
| 12 |
+
_chemical_formula_sum 'Cd2 H24 C32 N8 Cl4 O4'
|
| 13 |
+
_cell_volume 802.44239839
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
| 120 |
+
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
|
| 121 |
+
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
|
qmof_database/relaxed_structures/qmof-13c6706.cif
ADDED
|
@@ -0,0 +1,131 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH14C17(SN4)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.65431891
|
| 5 |
+
_cell_length_b 9.46616231
|
| 6 |
+
_cell_length_c 11.69554978
|
| 7 |
+
_cell_angle_alpha 84.77583302
|
| 8 |
+
_cell_angle_beta 88.51228314
|
| 9 |
+
_cell_angle_gamma 81.78139233
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH14C17(SN4)2
|
| 12 |
+
_chemical_formula_sum 'Zn2 H28 C34 S4 N16'
|
| 13 |
+
_cell_volume 944.27589657
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
| 120 |
+
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
|
| 121 |
+
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
|
| 122 |
+
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
|
| 123 |
+
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
|
| 124 |
+
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
|
| 125 |
+
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
|
| 126 |
+
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
|
| 127 |
+
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
|
| 128 |
+
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
|
| 129 |
+
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
|
| 130 |
+
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
|
| 131 |
+
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
|
qmof_database/relaxed_structures/qmof-14f9393.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_AlH6C9O7
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.63912760
|
| 5 |
+
_cell_length_b 8.75502468
|
| 6 |
+
_cell_length_c 15.37870646
|
| 7 |
+
_cell_angle_alpha 77.27033583
|
| 8 |
+
_cell_angle_beta 78.03861956
|
| 9 |
+
_cell_angle_gamma 75.86943441
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural AlH6C9O7
|
| 12 |
+
_chemical_formula_sum 'Al2 H12 C18 O14'
|
| 13 |
+
_cell_volume 834.34274022
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Al Al0 1 0.49980093 0.50023041 0.49996751 1 2.504512 0 0.398906 1.631431 0 2.599333 0
|
| 35 |
+
Al Al1 1 0.99985969 0.50015498 0.49999273 1 2.504043 0 0.39665 1.638277 0 2.586541 0
|
| 36 |
+
H H2 1 0.23536515 0.38747500 0.60919880 1 0.604485 0 0.355124 0.43035 0 0.853237 0
|
| 37 |
+
H H3 1 0.76467297 0.61207068 0.39065981 1 0.605521 0 0.355362 0.430551 0 0.853461 0
|
| 38 |
+
H H4 1 0.10730433 0.40434186 0.23760678 1 0.081541 0 0.110574 0.122546 0 1.007903 0
|
| 39 |
+
H H5 1 0.89571335 0.59175838 0.76274784 1 0.081555 0 0.110665 0.122663 0 1.0079 0
|
| 40 |
+
H H6 1 0.34198248 0.41112959 0.77816956 1 0.066059 0 0.103154 0.107067 0 1.009758 0
|
| 41 |
+
H H7 1 0.26387264 0.40770287 0.94083056 1 0.125534 0 0.104026 0.119387 0 1.066524 0
|
| 42 |
+
H H8 1 0.65404458 0.59414452 0.22137433 1 0.075244 0 0.102915 0.106044 0 1.009363 0
|
| 43 |
+
H H9 1 0.73215715 0.59763223 0.05876733 1 0.130223 0 0.104536 0.117729 0 1.068769 0
|
| 44 |
+
H H10 1 0.19266218 0.13526494 0.52230665 1 0.637752 0 0.315592 0.357665 0 0.951317 0
|
| 45 |
+
H H11 1 0.80696458 0.86509597 0.47759852 1 0.63932 0 0.315917 0.358264 0 0.950144 0
|
| 46 |
+
H H12 1 0.04407818 0.36040350 0.11622781 1 0.620043 0 0.339494 0.367677 0 0.873333 0
|
| 47 |
+
H H13 1 0.96155189 0.63259402 0.88446154 1 0.612852 0 0.337662 0.365752 0 0.878249 0
|
| 48 |
+
C C14 1 0.67884994 0.49823036 0.66068181 1 1.581176 0 0.273621 0.654053 0 4.066949 0
|
| 49 |
+
C C15 1 0.83229358 0.21381412 0.50204723 1 1.539407 0 0.254508 0.597154 0 4.110738 0
|
| 50 |
+
C C16 1 0.32066767 0.50224083 0.33928567 1 1.578165 0 0.273794 0.653831 0 4.067741 0
|
| 51 |
+
C C17 1 0.16728362 0.78654011 0.49790294 1 1.54272 0 0.254502 0.596553 0 4.110335 0
|
| 52 |
+
C C18 1 0.10096160 0.95765917 0.50486483 1 0.553328 0 0.05987 0.032444 0 4.072833 0
|
| 53 |
+
C C19 1 0.89863991 0.04274412 0.49503329 1 0.618056 0 0.060227 0.032925 0 4.07262 0
|
| 54 |
+
C C20 1 0.37442674 0.49925003 0.24090351 1 -0.050441 0 -0.017128 -0.015684 0 4.02752 0
|
| 55 |
+
C C21 1 0.62506409 0.50141152 0.75904988 1 -0.035859 0 -0.016814 -0.014433 0 4.028957 0
|
| 56 |
+
C C22 1 0.24651150 0.44610221 0.19770171 1 0.038724 0 -0.103284 -0.245179 0 4.002509 0
|
| 57 |
+
C C23 1 0.29350774 0.44254617 0.10522580 1 0.396288 0 0.087775 0.26996 0 4.016278 0
|
| 58 |
+
C C24 1 0.75505393 0.55192397 0.80248481 1 0.015358 0 -0.103503 -0.246159 0 4.000933 0
|
| 59 |
+
C C25 1 0.70864464 0.55498596 0.89503516 1 0.421998 0 0.08838 0.271911 0 4.011323 0
|
| 60 |
+
C C26 1 0.44493173 0.45210383 0.81064147 1 -0.017332 0 -0.100586 -0.128042 0 4.049258 0
|
| 61 |
+
C C27 1 0.40117845 0.45146150 0.90288078 1 -0.059426 0 -0.100851 -0.13991 0 4.005186 0
|
| 62 |
+
C C28 1 0.55272891 0.55104969 0.18911094 1 -0.087212 0 -0.100133 -0.125405 0 4.045781 0
|
| 63 |
+
C C29 1 0.59657852 0.55169449 0.09686565 1 0.009155 0 -0.1008 -0.139036 0 4.004376 0
|
| 64 |
+
C C30 1 0.47232482 0.49807651 0.04961450 1 0.019722 0 -0.008704 -0.007608 0 3.884578 0
|
| 65 |
+
C C31 1 0.52775637 0.50213563 0.95040796 1 0.053884 0 -0.009009 -0.009138 0 3.887229 0
|
| 66 |
+
O O32 1 0.53975365 0.47278511 0.62269717 1 -1.263925 0 -0.233015 -0.598018 0 2.344545 0
|
| 67 |
+
O O33 1 0.97116978 0.28056280 0.51868843 1 -1.26623 0 -0.24206 -0.615699 0 2.398692 0
|
| 68 |
+
O O34 1 0.13811124 0.48114012 0.37908618 1 -1.270374 0 -0.238227 -0.595345 0 2.328215 0
|
| 69 |
+
O O35 1 0.35414919 0.71629591 0.50747310 1 -1.24829 0 -0.227444 -0.548101 0 2.346464 0
|
| 70 |
+
O O36 1 0.45977572 0.52770817 0.37726540 1 -1.26188 0 -0.233122 -0.59805 0 2.345486 0
|
| 71 |
+
O O37 1 0.02835499 0.71977277 0.48129105 1 -1.264987 0 -0.241769 -0.614721 0 2.398093 0
|
| 72 |
+
O O38 1 0.86151596 0.51903471 0.62089325 1 -1.270957 0 -0.238205 -0.595428 0 2.328284 0
|
| 73 |
+
O O39 1 0.64543219 0.28409233 0.49250449 1 -1.246228 0 -0.227314 -0.548129 0 2.346673 0
|
| 74 |
+
O O40 1 0.25207274 0.42451336 0.54440972 1 -1.407902 0 -0.445841 -0.98277 0 2.191241 0
|
| 75 |
+
O O41 1 0.74763428 0.57580793 0.45551800 1 -1.408732 0 -0.446229 -0.983082 0 2.19062 0
|
| 76 |
+
O O42 1 0.25397944 0.01982496 0.52089883 1 -1.109629 0 -0.342397 -0.382949 0 2.352486 0
|
| 77 |
+
O O43 1 0.74564024 0.98052985 0.47902382 1 -1.113203 0 -0.342844 -0.383773 0 2.351693 0
|
| 78 |
+
O O44 1 0.16149899 0.38398279 0.06925276 1 -1.140271 0 -0.342221 -0.434299 0 2.344667 0
|
| 79 |
+
O O45 1 0.84347514 0.61008044 0.93135725 1 -1.133787 0 -0.341754 -0.433277 0 2.346981 0
|
qmof_database/relaxed_structures/qmof-1910e29.cif
ADDED
|
@@ -0,0 +1,188 @@
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|
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|
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|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH9C17(NO)4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.37930806
|
| 5 |
+
_cell_length_b 12.52673621
|
| 6 |
+
_cell_length_c 13.47740000
|
| 7 |
+
_cell_angle_alpha 111.03525566
|
| 8 |
+
_cell_angle_beta 90.00000000
|
| 9 |
+
_cell_angle_gamma 90.00000000
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH9C17(NO)4
|
| 12 |
+
_chemical_formula_sum 'Cd4 H36 C68 N16 O16'
|
| 13 |
+
_cell_volume 1635.54129760
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_charge
|
| 43 |
+
_atom_site_pbe_bader_spin_density
|
| 44 |
+
_atom_site_pbe_cm5_charge
|
| 45 |
+
_atom_site_pbe_ddec_charge
|
| 46 |
+
_atom_site_pbe_ddec_spin_density
|
| 47 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 48 |
+
_atom_site_pbe_magmom
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
H H24 1 0.62322074 0.75442669 0.76121626 1 0 0.093793 0 0.981778 0 0 0.099687 0 1.051999 0 0 0.102558 0 1.050616 0 0.113843 0 0.102033 0.097625 0 1.053151 0
|
| 74 |
+
H H25 1 0.12322016 0.24557321 0.73878415 1 0 0.0938 0 0.981776 0 0 0.09971 0 1.051979 0 0 0.102577 0 1.050609 0 0.113857 0 0.102041 0.097648 0 1.053131 0
|
| 75 |
+
H H26 1 0.37677945 0.24557321 0.23878415 1 0 0.093814 0 0.98177 0 0 0.099717 0 1.051987 0 0 0.102587 0 1.050607 0 0.113854 0 0.102046 0.097655 0 1.053139 0
|
| 76 |
+
H H27 1 0.87678003 0.75442669 0.26121552 1 0 0.093808 0 0.981785 0 0 0.099714 0 1.051986 0 0 0.102582 0 1.050614 0 0.113861 0 0.102036 0.097652 0 1.053139 0
|
| 77 |
+
H H28 1 0.04329287 0.89003964 0.81751398 1 0 0.114918 0 0.954932 0 0 0.12463 0 1.014313 0 0 0.127743 0 1.013382 0 0.089026 0 0.111744 0.122366 0 1.015235 0
|
| 78 |
+
H H29 1 0.54329344 0.10996026 0.68248495 1 0 0.114929 0 0.954952 0 0 0.124642 0 1.014335 0 0 0.127755 0 1.013405 0 0.089019 0 0.111756 0.122377 0 1.015257 0
|
| 79 |
+
H H30 1 0.95670636 0.10996112 0.18248524 1 0 0.114921 0 0.954961 0 0 0.124635 0 1.014341 0 0 0.127749 0 1.01341 0 0.089021 0 0.111757 0.12237 0 1.015264 0
|
| 80 |
+
H H31 1 0.45670771 0.89003964 0.31751472 1 0 0.114919 0 0.954953 0 0 0.124631 0 1.014331 0 0 0.127744 0 1.013401 0 0.089021 0 0.111753 0.122366 0 1.015254 0
|
| 81 |
+
H H32 1 0.44269810 0.88921941 0.79264879 1 0 0.108814 0 0.926274 0 0 0.121684 0 0.978237 0 0 0.124945 0 0.976429 0 0.107383 0 0.112472 0.119288 0 0.979696 0
|
| 82 |
+
H H33 1 0.94269675 0.11078219 0.70735293 1 0 0.108849 0 0.926267 0 0 0.121701 0 0.978248 0 0 0.124979 0 0.976419 0 0.107428 0 0.112487 0.119306 0 0.979705 0
|
| 83 |
+
H H34 1 0.55730305 0.11078134 0.20735190 1 0 0.108828 0 0.926276 0 0 0.121681 0 0.978257 0 0 0.124958 0 0.976429 0 0.107397 0 0.112474 0.119285 0 0.979716 0
|
| 84 |
+
H H35 1 0.05730343 0.88921856 0.29264702 1 0 0.108845 0 0.926269 0 0 0.121694 0 0.978254 0 0 0.124972 0 0.976426 0 0.107427 0 0.11248 0.119298 0 0.979711 0
|
| 85 |
+
H H36 1 0.99602497 0.32488760 0.49360165 1 0 0.387007 0 0.918787 0 0 0.354095 0 1.001244 0 0 0.367085 0 0.986961 0 0.639317 0 0.291855 0.345061 0 1.010078 0
|
| 86 |
+
H H37 1 0.49602439 0.67511315 0.00639831 1 0 0.386996 0 0.918807 0 0 0.354079 0 1.001278 0 0 0.367068 0 0.98699 0 0.639317 0 0.291825 0.345045 0 1.01011 0
|
| 87 |
+
H H38 1 0.00397522 0.67511315 0.50639831 1 0 0.387012 0 0.918777 0 0 0.354094 0 1.001248 0 0 0.367084 0 0.986964 0 0.639316 0 0.291841 0.34506 0 1.010082 0
|
| 88 |
+
H H39 1 0.50397483 0.32488846 0.99360193 1 0 0.387003 0 0.918795 0 0 0.354088 0 1.001261 0 0 0.367078 0 0.986974 0 0.639317 0 0.29185 0.345053 0 1.010094 0
|
| 89 |
+
C C40 1 0.92244299 0.42467847 0.65932480 1 0 0.627824 0 3.935226 0 0 0.576414 0 4.229569 0 0 0.61078 0 4.221901 0 1.562713 0 0.203444 0.553068 0 4.234027 0
|
| 90 |
+
C C41 1 0.42244242 0.57532142 0.84067487 1 0 0.6278 0 3.935281 0 0 0.576397 0 4.229617 0 0 0.610763 0 4.221947 0 1.562707 0 0.203412 0.553052 0 4.234075 0
|
| 91 |
+
C C42 1 0.07755719 0.57532142 0.34067487 1 0 0.627814 0 3.93528 0 0 0.57641 0 4.229617 0 0 0.610777 0 4.22195 0 1.562705 0 0.203439 0.553065 0 4.234077 0
|
| 92 |
+
C C43 1 0.57755777 0.42467847 0.15932480 1 0 0.62781 0 3.93536 0 0 0.576417 0 4.229675 0 0 0.610784 0 4.222008 0 1.562406 0 0.203447 0.553072 0 4.234133 0
|
| 93 |
+
C C44 1 0.68513045 0.58279494 0.57554760 1 0 0.34269 0 3.74614 0 0 0.310479 0 4.017769 0 0 0.324654 0 4.033148 0 0.976021 0 0.216332 0.30107 0 4.006628 0
|
| 94 |
+
C C45 1 0.18513276 0.41720496 0.92445281 1 0 0.342735 0 3.746175 0 0 0.310497 0 4.017827 0 0 0.324672 0 4.033206 0 0.976437 0 0.216368 0.301089 0 4.006686 0
|
| 95 |
+
C C46 1 0.31486877 0.41720496 0.42445281 1 0 0.34269 0 3.746245 0 0 0.310474 0 4.017858 0 0 0.32465 0 4.033238 0 0.976017 0 0.216324 0.301067 0 4.006715 0
|
| 96 |
+
C C47 1 0.81486935 0.58279408 0.07554731 1 0 0.342664 0 3.746196 0 0 0.310433 0 4.017868 0 0 0.32461 0 4.033247 0 0.97603 0 0.216296 0.301024 0 4.006729 0
|
| 97 |
+
C C48 1 0.83217204 0.46939214 0.59866840 1 0 -0.00874 0 3.796824 0 0 -0.015674 0 4.053101 0 0 -0.01727 0 4.074646 0 0.387471 0 0.069533 -0.014848 0 4.038764 0
|
| 98 |
+
C C49 1 0.33217243 0.53060776 0.90133126 1 0 -0.008692 0 3.79691 0 0 -0.015624 0 4.053173 0 0 -0.017218 0 4.074715 0 0.387447 0 0.069549 -0.014798 0 4.038834 0
|
| 99 |
+
C C50 1 0.16782718 0.53060776 0.40133126 1 0 -0.008742 0 3.796922 0 0 -0.015675 0 4.053202 0 0 -0.017273 0 4.074747 0 0.387464 0 0.069516 -0.01485 0 4.038866 0
|
| 100 |
+
C C51 1 0.66782775 0.46939214 0.09866840 1 0 -0.008709 0 3.796849 0 0 -0.015649 0 4.053119 0 0 -0.017245 0 4.074662 0 0.387763 0 0.069555 -0.014824 0 4.038782 0
|
| 101 |
+
C C52 1 0.83178859 0.45915262 0.49150673 1 0 -0.032697 0 3.832876 0 0 -0.039576 0 4.092297 0 0 -0.043445 0 4.11632 0 0.459445 0 0.064527 -0.037058 0 4.076216 0
|
| 102 |
+
C C53 1 0.33178898 0.54084642 0.00849265 1 0 -0.032751 0 3.832999 0 0 -0.039618 0 4.092394 0 0 -0.043487 0 4.116416 0 0.459546 0 0.064523 -0.037099 0 4.076311 0
|
| 103 |
+
C C54 1 0.16821064 0.54084728 0.50849294 1 0 -0.032731 0 3.832886 0 0 -0.039614 0 4.092312 0 0 -0.043484 0 4.116337 0 0.459435 0 0.064526 -0.037096 0 4.076231 0
|
| 104 |
+
C C55 1 0.66821025 0.45915262 0.99150599 1 0 -0.032761 0 3.832921 0 0 -0.039616 0 4.092326 0 0 -0.043486 0 4.11635 0 0.459512 0 0.064514 -0.037097 0 4.076245 0
|
| 105 |
+
C C56 1 0.57801926 0.66379340 0.59507581 1 0 0.013221 0 3.757473 0 0 0.030148 0 3.99735 0 0 0.029634 0 4.01789 0 -0.003983 0 0.004815 0.030443 0 3.983412 0
|
| 106 |
+
C C57 1 0.07801965 0.33620650 0.90492460 1 0 0.013182 0 3.757501 0 0 0.030134 0 3.997379 0 0 0.029622 0 4.017917 0 -0.004039 0 0.004822 0.030431 0 3.983439 0
|
| 107 |
+
C C58 1 0.42197996 0.33620650 0.40492460 1 0 0.013174 0 3.757562 0 0 0.03014 0 3.9974 0 0 0.029628 0 4.017936 0 -0.003949 0 0.004846 0.030437 0 3.983462 0
|
| 108 |
+
C C59 1 0.92198150 0.66379340 0.09507507 1 0 0.013254 0 3.757479 0 0 0.030163 0 3.997406 0 0 0.029653 0 4.017938 0 -0.003982 0 0.004848 0.030461 0 3.983467 0
|
| 109 |
+
C C60 1 0.49363117 0.65850172 0.51158171 1 0 -0.077945 0 3.685993 0 0 -0.103407 0 3.941622 0 0 -0.105892 0 3.962655 0 -0.015312 0 -0.081772 -0.101282 0 3.927052 0
|
| 110 |
+
C C61 1 0.99363271 0.34150074 0.98841956 1 0 -0.077885 0 3.686011 0 0 -0.103358 0 3.941616 0 0 -0.105838 0 3.962653 0 -0.015326 0 -0.08176 -0.101235 0 3.927047 0
|
| 111 |
+
C C62 1 0.50636805 0.34149903 0.48841824 1 0 -0.077852 0 3.685932 0 0 -0.10332 0 3.941531 0 0 -0.105785 0 3.962575 0 -0.015345 0 -0.08175 -0.101197 0 3.926962 0
|
| 112 |
+
C C63 1 0.00636748 0.65850001 0.01158040 1 0 -0.077882 0 3.685987 0 0 -0.103342 0 3.941605 0 0 -0.105801 0 3.962653 0 -0.015354 0 -0.08176 -0.101219 0 3.927035 0
|
| 113 |
+
C C64 1 0.77938336 0.83095198 0.98855733 1 0 0.137851 0 3.714436 0 0 0.107133 0 3.966569 0 0 0.114194 0 3.98527 0 0.442859 0 0.051421 0.102536 0 3.953773 0
|
| 114 |
+
C C65 1 0.27938279 0.16904706 0.51144354 1 0 0.13782 0 3.714427 0 0 0.107106 0 3.966581 0 0 0.114167 0 3.985281 0 0.442892 0 0.05139 0.102506 0 3.953788 0
|
| 115 |
+
C C66 1 0.22061779 0.16904706 0.01144280 1 0 0.137846 0 3.714494 0 0 0.107132 0 3.966637 0 0 0.114193 0 3.985337 0 0.442844 0 0.051393 0.102531 0 3.953845 0
|
| 116 |
+
C C67 1 0.72061644 0.83095198 0.48855733 1 0 0.137831 0 3.714492 0 0 0.107124 0 3.966633 0 0 0.114187 0 3.985333 0 0.44283 0 0.051387 0.102524 0 3.953842 0
|
| 117 |
+
C C68 1 0.95613214 0.95096616 0.97607784 1 0 0.09098 0 3.750504 0 0 0.101242 0 3.984418 0 0 0.104767 0 4.00685 0 -0.006332 0 0.016077 0.099074 0 3.969027 0
|
| 118 |
+
C C69 1 0.45613156 0.04903288 0.52392080 1 0 0.091019 0 3.750472 0 0 0.101259 0 3.984421 0 0 0.104784 0 4.006851 0 -0.00633 0 0.016037 0.099091 0 3.969029 0
|
| 119 |
+
C C70 1 0.04386805 0.04903288 0.02392155 1 0 0.091028 0 3.750569 0 0 0.101296 0 3.984466 0 0 0.104821 0 4.006897 0 -0.050185 0 0.01609 0.099128 0 3.969074 0
|
| 120 |
+
C C71 1 0.54386862 0.95096702 0.47607812 1 0 0.090946 0 3.750524 0 0 0.10123 0 3.984408 0 0 0.104756 0 4.00684 0 -0.050183 0 0.01608 0.09906 0 3.969021 0
|
| 121 |
+
C C72 1 0.85565627 0.92697616 0.03495655 1 0 -0.148226 0 3.692152 0 0 -0.166604 0 3.938368 0 0 -0.174514 0 3.96107 0 0.040918 0 -0.075686 -0.161477 0 3.923092 0
|
| 122 |
+
C C73 1 0.35565666 0.07302374 0.46504312 1 0 -0.14824 0 3.692139 0 0 -0.166616 0 3.938375 0 0 -0.174529 0 3.961077 0 0.040912 0 -0.075663 -0.16149 0 3.923099 0
|
| 123 |
+
C C74 1 0.14434296 0.07302288 0.96504284 1 0 -0.148299 0 3.692207 0 0 -0.16666 0 3.938406 0 0 -0.174573 0 3.961109 0 0.040328 0 -0.07569 -0.161533 0 3.923131 0
|
| 124 |
+
C C75 1 0.64434449 0.92697701 0.53495683 1 0 -0.148224 0 3.692152 0 0 -0.166581 0 3.938315 0 0 -0.174497 0 3.961021 0 0.040672 0 -0.075652 -0.161454 0 3.923041 0
|
| 125 |
+
C C76 1 0.39146829 0.73461477 0.52890425 1 0 -0.079879 0 3.718578 0 0 -0.103934 0 3.971881 0 0 -0.105318 0 3.992952 0 -0.031844 0 -0.077428 -0.102971 0 3.957592 0
|
| 126 |
+
C C77 1 0.89146983 0.26538684 0.97109747 1 0 -0.080026 0 3.718727 0 0 -0.104111 0 3.972037 0 0 -0.105496 0 3.993103 0 -0.03185 0 -0.077487 -0.103147 0 3.957748 0
|
| 127 |
+
C C78 1 0.60853093 0.26538599 0.47109644 1 0 -0.079995 0 3.718595 0 0 -0.104045 0 3.971915 0 0 -0.105431 0 3.992979 0 -0.031837 0 -0.077456 -0.103083 0 3.957626 0
|
| 128 |
+
C C79 1 0.10853036 0.73461306 0.02890220 1 0 -0.080016 0 3.718609 0 0 -0.104099 0 3.971918 0 0 -0.105485 0 3.992979 0 -0.031803 0 -0.077472 -0.103135 0 3.957629 0
|
| 129 |
+
C C80 1 0.88990903 0.78289413 0.82971763 1 0 0.140404 0 3.697019 0 0 0.110049 0 3.950805 0 0 0.117592 0 3.967805 0 0.45352 0 0.049478 0.105164 0 3.939204 0
|
| 130 |
+
C C81 1 0.38991038 0.21710491 0.67028175 1 0 0.140402 0 3.69698 0 0 0.110056 0 3.950757 0 0 0.117599 0 3.967755 0 0.453515 0 0.049476 0.105171 0 3.939156 0
|
| 131 |
+
C C82 1 0.11009019 0.21710491 0.17028101 1 0 0.14047 0 3.696953 0 0 0.110112 0 3.950749 0 0 0.117654 0 3.967747 0 0.45355 0 0.049501 0.105226 0 3.939149 0
|
| 132 |
+
C C83 1 0.61008980 0.78289499 0.32971792 1 0 0.140415 0 3.696974 0 0 0.110059 0 3.95076 0 0 0.117602 0 3.967758 0 0.453447 0 0.049481 0.105173 0 3.93916 0
|
| 133 |
+
C C84 1 0.55793507 0.74747404 0.69611753 1 0 -0.06107 0 3.701006 0 0 -0.087014 0 3.956745 0 0 -0.088524 0 3.975379 0 0.000636 0 -0.07731 -0.086327 0 3.944467 0
|
| 134 |
+
C C85 1 0.05793450 0.25252671 0.80388317 1 0 -0.061063 0 3.701043 0 0 -0.087039 0 3.956809 0 0 -0.088554 0 3.975448 0 0.000593 0 -0.077344 -0.086354 0 3.944532 0
|
| 135 |
+
C C86 1 0.44206511 0.25252671 0.30388243 1 0 -0.061045 0 3.701068 0 0 -0.087028 0 3.956821 0 0 -0.088542 0 3.975463 0 0.000582 0 -0.077326 -0.086342 0 3.944545 0
|
| 136 |
+
C C87 1 0.94206473 0.74747318 0.19611724 1 0 -0.061123 0 3.701085 0 0 -0.087081 0 3.95685 0 0 -0.088595 0 3.975491 0 0.000627 0 -0.077342 -0.086395 0 3.944573 0
|
| 137 |
+
C C88 1 0.97012633 0.87723596 0.87005155 1 0 -0.13805 0 3.668737 0 0 -0.15711 0 3.914486 0 0 -0.164421 0 3.934908 0 -0.003114 0 -0.073211 -0.152311 0 3.900693 0
|
| 138 |
+
C C89 1 0.47012671 0.12276309 0.62994858 1 0 -0.138031 0 3.668662 0 0 -0.157098 0 3.914435 0 0 -0.16441 0 3.934857 0 -0.003118 0 -0.073173 -0.152299 0 3.900642 0
|
| 139 |
+
C C90 1 0.02987193 0.12276223 0.12994681 1 0 -0.13804 0 3.6687 0 0 -0.157112 0 3.914463 0 0 -0.164423 0 3.934883 0 -0.003118 0 -0.07321 -0.152314 0 3.900671 0
|
| 140 |
+
C C91 1 0.52987251 0.87723681 0.37005183 1 0 -0.138008 0 3.668659 0 0 -0.157072 0 3.914399 0 0 -0.164384 0 3.93482 0 -0.002915 0 -0.073202 -0.152272 0 3.900606 0
|
| 141 |
+
C C92 1 0.37115480 0.81723228 0.63092612 1 0 0.020785 0 3.881134 0 0 0.041383 0 4.113651 0 0 0.039465 0 4.13544 0 0.035815 0 -0.000743 0.042402 0 4.098847 0
|
| 142 |
+
C C93 1 0.87115537 0.18277018 0.86907664 1 0 0.021011 0 3.881175 0 0 0.041645 0 4.113606 0 0 0.039732 0 4.135399 0 0.03594 0 -0.000669 0.042663 0 4.098799 0
|
| 143 |
+
C C94 1 0.62884539 0.18276847 0.36907458 1 0 0.020994 0 3.881065 0 0 0.041553 0 4.113612 0 0 0.039641 0 4.135406 0 0.035816 0 -0.000676 0.042574 0 4.098807 0
|
| 144 |
+
C C95 1 0.12884385 0.81723143 0.13092360 1 0 0.021054 0 3.881104 0 0 0.041676 0 4.11355 0 0 0.039764 0 4.135346 0 0.035954 0 -0.000665 0.042695 0 4.098745 0
|
| 145 |
+
C C96 1 0.45584542 0.82355886 0.71435813 1 0 -0.067282 0 3.695851 0 0 -0.090014 0 3.94136 0 0 -0.090595 0 3.959587 0 -0.01633 0 -0.069581 -0.089295 0 3.928974 0
|
| 146 |
+
C C97 1 0.95584406 0.17644189 0.78564331 1 0 -0.067425 0 3.695888 0 0 -0.090146 0 3.941398 0 0 -0.090741 0 3.959617 0 -0.016352 0 -0.069633 -0.089426 0 3.929012 0
|
| 147 |
+
C C98 1 0.54415573 0.17644189 0.28564256 1 0 -0.067432 0 3.695949 0 0 -0.090128 0 3.941483 0 0 -0.090725 0 3.959703 0 -0.016325 0 -0.069646 -0.08941 0 3.929096 0
|
| 148 |
+
C C99 1 0.04415516 0.82355800 0.21435636 1 0 -0.067398 0 3.695923 0 0 -0.090109 0 3.941423 0 0 -0.090707 0 3.959645 0 -0.016354 0 -0.069615 -0.089391 0 3.929036 0
|
| 149 |
+
C C100 1 0.26551481 0.89476254 0.65120193 1 0 0.26414 0 3.763896 0 0 0.251106 0 4.035595 0 0 0.261783 0 4.052984 0 0.811342 0 0.181371 0.243847 0 4.023921 0
|
| 150 |
+
C C101 1 0.76551827 0.10524163 0.84880065 1 0 0.264112 0 3.763515 0 0 0.251062 0 4.035212 0 0 0.261736 0 4.052606 0 0.811169 0 0.181358 0.243806 0 4.023534 0
|
| 151 |
+
C C102 1 0.73448538 0.10523821 0.34879877 1 0 0.264123 0 3.763792 0 0 0.2511 0 4.035502 0 0 0.261772 0 4.052894 0 0.81131 0 0.181381 0.243843 0 4.023825 0
|
| 152 |
+
C C103 1 0.23448095 0.89475827 0.15119901 1 0 0.26404 0 3.763491 0 0 0.250996 0 4.035186 0 0 0.261669 0 4.05258 0 0.811164 0 0.181315 0.243737 0 4.023511 0
|
| 153 |
+
C C104 1 0.90338777 0.38466548 0.39809983 1 0 0.624686 0 3.872378 0 0 0.572473 0 4.177236 0 0 0.605861 0 4.170383 0 1.52115 0 0.218259 0.550116 0 4.180825 0
|
| 154 |
+
C C105 1 0.40338720 0.61533527 0.10190013 1 0 0.624689 0 3.87242 0 0 0.572487 0 4.177275 0 0 0.605874 0 4.170419 0 1.521159 0 0.218243 0.550129 0 4.180862 0
|
| 155 |
+
C C106 1 0.09661241 0.61533527 0.60190013 1 0 0.624701 0 3.872377 0 0 0.572486 0 4.177235 0 0 0.605873 0 4.170381 0 1.521017 0 0.218253 0.550127 0 4.180823 0
|
| 156 |
+
C C107 1 0.59661299 0.38466548 0.89810057 1 0 0.624732 0 3.87234 0 0 0.572502 0 4.177233 0 0 0.60589 0 4.170378 0 1.521044 0 0.218249 0.550143 0 4.18082 0
|
| 157 |
+
N N108 1 0.73915332 0.54682490 0.65006087 1 0 -0.438467 0 3.164751 0 0 -0.368092 0 3.438331 0 0 -0.389292 0 3.454786 0 -1.195103 0 -0.348778 -0.353354 0 3.426618 0
|
| 158 |
+
N N109 1 0.23915371 0.45317500 0.84993954 1 0 -0.438497 0 3.164781 0 0 -0.368123 0 3.438373 0 0 -0.389322 0 3.454826 0 -1.195423 0 -0.348778 -0.353385 0 3.426659 0
|
| 159 |
+
N N110 1 0.26084687 0.45317500 0.34993954 1 0 -0.438469 0 3.164777 0 0 -0.368098 0 3.438356 0 0 -0.389297 0 3.454811 0 -1.195107 0 -0.348759 -0.35336 0 3.426644 0
|
| 160 |
+
N N111 1 0.76084744 0.54682490 0.15006087 1 0 -0.438486 0 3.164754 0 0 -0.368108 0 3.438344 0 0 -0.389306 0 3.454797 0 -1.195121 0 -0.348784 -0.353369 0 3.426632 0
|
| 161 |
+
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
|
| 162 |
+
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
|
| 163 |
+
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
|
| 164 |
+
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
|
| 165 |
+
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
|
| 166 |
+
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
|
| 167 |
+
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
|
| 168 |
+
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
|
| 169 |
+
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
|
| 170 |
+
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
|
| 171 |
+
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
|
| 172 |
+
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
|
| 173 |
+
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
|
| 174 |
+
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
|
| 175 |
+
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
|
| 176 |
+
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
|
| 177 |
+
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
|
| 178 |
+
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
|
| 179 |
+
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
|
| 180 |
+
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
|
| 181 |
+
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
|
| 182 |
+
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
|
| 183 |
+
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
|
| 184 |
+
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
|
| 185 |
+
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
|
| 186 |
+
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
|
| 187 |
+
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
|
| 188 |
+
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
|
qmof_database/relaxed_structures/qmof-1bcb229.cif
ADDED
|
@@ -0,0 +1,101 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH5C9NO5F6
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.17751008
|
| 5 |
+
_cell_length_b 8.53194280
|
| 6 |
+
_cell_length_c 11.13240189
|
| 7 |
+
_cell_angle_alpha 107.04266672
|
| 8 |
+
_cell_angle_beta 89.99948673
|
| 9 |
+
_cell_angle_gamma 89.99932983
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH5C9NO5F6
|
| 12 |
+
_chemical_formula_sum 'Zn2 H10 C18 N2 O10 F12'
|
| 13 |
+
_cell_volume 651.79035724
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
qmof_database/relaxed_structures/qmof-1bee1f0.cif
ADDED
|
@@ -0,0 +1,173 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuH10C16(NO)4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 13.62811934
|
| 5 |
+
_cell_length_b 13.88144888
|
| 6 |
+
_cell_length_c 14.92918093
|
| 7 |
+
_cell_angle_alpha 90.00002072
|
| 8 |
+
_cell_angle_beta 91.70083173
|
| 9 |
+
_cell_angle_gamma 89.99984257
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH10C16(NO)4
|
| 12 |
+
_chemical_formula_sum 'Cu4 H40 C64 N16 O16'
|
| 13 |
+
_cell_volume 2823.02892504
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Cu Cu0 1 0.49999846 0.99999950 0.50000018 1 1.054661 0.554057 0.747406 0.747916 0.716512 2.240495 0.553
|
| 35 |
+
Cu Cu1 1 0.49999990 0.50000064 0.99999908 1 1.054668 0.554056 0.747403 0.747943 0.716509 2.240439 0.553
|
| 36 |
+
Cu Cu2 1 0.00000155 0.99999936 0.00000086 1 1.068902 0.560466 0.765091 0.784925 0.725029 2.186474 0.56
|
| 37 |
+
Cu Cu3 1 0.00000005 0.49999978 0.49999970 1 1.068915 0.560465 0.765103 0.784918 0.725027 2.186444 0.56
|
| 38 |
+
H H4 1 0.29752137 0.28469901 0.09390450 1 0.10154 0.000443 0.113326 0.130692 0.000336 0.98732 0.0
|
| 39 |
+
H H5 1 0.70247903 0.78470036 0.40609548 1 0.101564 0.000443 0.113299 0.130655 0.000336 0.987278 0.0
|
| 40 |
+
H H6 1 0.70247988 0.71530064 0.90609511 1 0.101491 0.000443 0.113307 0.13068 0.000336 0.9873 0.0
|
| 41 |
+
H H7 1 0.29752148 0.21529929 0.59390411 1 0.101495 0.000443 0.113284 0.130645 0.000336 0.987258 0.0
|
| 42 |
+
H H8 1 0.07900863 0.28865210 0.29816216 1 0.151815 0.0007 0.115004 0.13421 0.000564 0.98789 0.0
|
| 43 |
+
H H9 1 0.92099175 0.78865134 0.20183715 1 0.151797 0.0007 0.115015 0.134232 0.000564 0.987851 0.0
|
| 44 |
+
H H10 1 0.92099188 0.71134899 0.70183676 1 0.15179 0.0007 0.115007 0.134223 0.000564 0.987873 0.0
|
| 45 |
+
H H11 1 0.07900730 0.21134830 0.79816308 1 0.151798 0.0007 0.114996 0.134216 0.000564 0.987843 0.0
|
| 46 |
+
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
|
| 47 |
+
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
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
H H16 1 0.03944809 0.23743429 0.98327537 1 0.119759 -0.000192 0.110756 0.171808 -0.000132 0.982398 0.0
|
| 51 |
+
H H17 1 0.96055247 0.73743480 0.51672384 1 0.119781 -0.000192 0.110758 0.171811 -0.000132 0.982396 0.0
|
| 52 |
+
H H18 1 0.96055243 0.76256536 0.01672489 1 0.11975 -0.000192 0.110749 0.171791 -0.000132 0.982389 0.0
|
| 53 |
+
H H19 1 0.03944729 0.26256413 0.48327440 1 0.119741 -0.000192 0.11074 0.171801 -0.000132 0.982371 0.0
|
| 54 |
+
H H20 1 0.03360615 0.30686275 0.08432827 1 0.070205 -0.000102 0.104788 0.152787 -5e-05 0.994029 0.0
|
| 55 |
+
H H21 1 0.96639418 0.80686268 0.41567172 1 0.070195 -0.000102 0.104824 0.15284 -5e-05 0.99409 0.0
|
| 56 |
+
H H22 1 0.96639437 0.69313690 0.91567267 1 0.070201 -0.000102 0.104791 0.152758 -5e-05 0.994049 0.0
|
| 57 |
+
H H23 1 0.03360485 0.19313697 0.58432717 1 0.070201 -0.000102 0.10479 0.152767 -5e-05 0.994043 0.0
|
| 58 |
+
H H24 1 0.94591857 0.21316308 0.06022252 1 0.147889 -0.000294 0.11869 0.184111 -0.000268 0.963373 0.0
|
| 59 |
+
H H25 1 0.05408202 0.71316332 0.43977744 1 0.147886 -0.000293 0.118707 0.184096 -0.000268 0.963423 0.0
|
| 60 |
+
H H26 1 0.05408268 0.78683656 0.93977842 1 0.147912 -0.000293 0.118718 0.184106 -0.000268 0.963366 0.0
|
| 61 |
+
H H27 1 0.94591775 0.28683633 0.56022147 1 0.147913 -0.000294 0.118696 0.184108 -0.000268 0.963421 0.0
|
| 62 |
+
H H28 1 0.31289259 0.22244039 0.29423904 1 0.115036 0.000905 0.108975 0.119255 0.000462 1.035232 0.001
|
| 63 |
+
H H29 1 0.68710653 0.72244027 0.20576291 1 0.114885 0.000906 0.108985 0.11928 0.000462 1.035206 0.001
|
| 64 |
+
H H30 1 0.68710868 0.77755998 0.70576325 1 0.114949 0.000906 0.108995 0.119266 0.000462 1.035192 0.001
|
| 65 |
+
H H31 1 0.31289324 0.27755866 0.79423667 1 0.11487 0.000906 0.108989 0.119252 0.000462 1.035171 0.001
|
| 66 |
+
H H32 1 0.43084759 0.17356424 0.41497167 1 0.161014 0.002327 0.131329 0.105048 0.001069 0.962106 0.001
|
| 67 |
+
H H33 1 0.56914947 0.67356727 0.08503022 1 0.160953 0.002328 0.131318 0.10509 0.001069 0.962087 0.001
|
| 68 |
+
H H34 1 0.56915147 0.82643397 0.58502924 1 0.160987 0.002328 0.131307 0.105054 0.001069 0.962097 0.001
|
| 69 |
+
H H35 1 0.43085104 0.32643454 0.91496937 1 0.161196 0.002327 0.131314 0.105049 0.001069 0.962117 0.001
|
| 70 |
+
H H36 1 0.37402647 0.88404850 0.37376229 1 0.122064 0.002262 0.133064 0.107303 0.001026 0.957796 0.001
|
| 71 |
+
H H37 1 0.62597217 0.38404915 0.12623702 1 0.122066 0.002262 0.133057 0.10728 0.001026 0.95777 0.001
|
| 72 |
+
H H38 1 0.62597256 0.11595187 0.62623661 1 0.122039 0.002262 0.133052 0.107273 0.001026 0.957812 0.001
|
| 73 |
+
H H39 1 0.37402540 0.61595050 0.87376184 1 0.122085 0.002262 0.133059 0.107256 0.001026 0.957818 0.001
|
| 74 |
+
H H40 1 0.24872860 0.92021490 0.25179969 1 0.144021 0.001115 0.123426 0.136312 0.000608 0.98243 0.001
|
| 75 |
+
H H41 1 0.75127067 0.42021382 0.24819831 1 0.14403 0.001115 0.123424 0.136292 0.000608 0.982393 0.001
|
| 76 |
+
H H42 1 0.75127117 0.07978763 0.74819855 1 0.144001 0.001115 0.12344 0.136329 0.000608 0.982353 0.001
|
| 77 |
+
H H43 1 0.24872837 0.57978583 0.75180059 1 0.144019 0.001115 0.123438 0.136315 0.000608 0.982389 0.001
|
| 78 |
+
C C44 1 0.36323205 0.46744425 0.11612947 1 1.545421 -0.001851 0.186363 0.553744 -0.002486 4.238538 -0.004
|
| 79 |
+
C C45 1 0.63676858 0.96744506 0.38387125 1 1.545214 -0.001851 0.186342 0.55374 -0.002486 4.238507 -0.004
|
| 80 |
+
C C46 1 0.63676773 0.53255611 0.88387011 1 1.545211 -0.001851 0.186322 0.553639 -0.002486 4.238488 -0.004
|
| 81 |
+
C C47 1 0.36323270 0.03255531 0.61613171 1 1.54496 -0.00185 0.186328 0.553668 -0.002486 4.238466 -0.004
|
| 82 |
+
C C48 1 0.28649550 0.41684230 0.16918999 1 -0.008653 0.008657 -0.010374 0.0077 0.006051 3.954602 0.007
|
| 83 |
+
C C49 1 0.71350526 0.91684360 0.33081004 1 -0.008642 0.008655 -0.010331 0.007742 0.00605 3.954505 0.007
|
| 84 |
+
C C50 1 0.71350723 0.58315663 0.83081098 1 -0.008687 0.008656 -0.010331 0.007755 0.006051 3.954452 0.007
|
| 85 |
+
C C51 1 0.28649528 0.08315605 0.66919290 1 -0.008384 0.008656 -0.010345 0.007765 0.006051 3.954387 0.007
|
| 86 |
+
C C52 1 0.25989353 0.32236444 0.14697424 1 -0.016571 0.000681 -0.079998 -0.18051 0.000497 3.942314 0.0
|
| 87 |
+
C C53 1 0.74010601 0.82236496 0.35302440 1 -0.016551 0.000682 -0.079999 -0.180486 0.000499 3.942183 0.0
|
| 88 |
+
C C54 1 0.74010771 0.67763593 0.85302537 1 -0.01644 0.000682 -0.080005 -0.180534 0.000498 3.942349 0.0
|
| 89 |
+
C C55 1 0.25989376 0.17763397 0.64697451 1 -0.016491 0.000681 -0.079944 -0.180412 0.000497 3.942016 0.0
|
| 90 |
+
C C56 1 0.18505947 0.27778996 0.19325565 1 0.203088 0.000616 0.081665 0.153115 0.000341 4.079138 0.0
|
| 91 |
+
C C57 1 0.81493946 0.77778953 0.30674229 1 0.203082 0.000615 0.081661 0.153161 0.00034 4.079101 0.0
|
| 92 |
+
C C58 1 0.81494031 0.72221113 0.80674392 1 0.203057 0.000615 0.081689 0.153172 0.00034 4.079209 0.0
|
| 93 |
+
C C59 1 0.18506032 0.22221012 0.69325796 1 0.203115 0.000616 0.08165 0.153109 0.00034 4.079084 0.0
|
| 94 |
+
C C60 1 0.13751627 0.32409932 0.26242657 1 -0.051062 0.001461 -0.078519 -0.179202 0.001089 3.941355 0.001
|
| 95 |
+
C C61 1 0.86248254 0.82409802 0.23757206 1 -0.051074 0.001462 -0.078536 -0.179261 0.00109 3.941369 0.001
|
| 96 |
+
C C62 1 0.86248276 0.67590177 0.73757166 1 -0.051052 0.001462 -0.078527 -0.179293 0.00109 3.941394 0.001
|
| 97 |
+
C C63 1 0.13751725 0.17590163 0.76242886 1 -0.051071 0.001461 -0.078483 -0.179221 0.00109 3.941328 0.001
|
| 98 |
+
C C64 1 0.16578057 0.41808659 0.28580840 1 -0.013812 0.010161 -0.010987 0.000523 0.007072 3.950584 0.008
|
| 99 |
+
C C65 1 0.83421946 0.91808608 0.21419161 1 -0.013807 0.01016 -0.010974 0.000555 0.007071 3.950539 0.008
|
| 100 |
+
C C66 1 0.83421846 0.58191450 0.71418982 1 -0.013792 0.01016 -0.011058 0.000512 0.007072 3.950511 0.008
|
| 101 |
+
C C67 1 0.16578033 0.08191285 0.78580931 1 -0.013818 0.010161 -0.011042 0.000468 0.007072 3.950572 0.008
|
| 102 |
+
C C68 1 0.23894327 0.46454129 0.23818121 1 -0.006804 0.002695 -0.06466 -0.099283 0.00171 3.882265 0.002
|
| 103 |
+
C C69 1 0.76105736 0.96454315 0.26181883 1 -0.006769 0.002698 -0.064661 -0.099256 0.001712 3.882237 0.002
|
| 104 |
+
C C70 1 0.76105650 0.53545836 0.76181770 1 -0.006773 0.002696 -0.064626 -0.099218 0.00171 3.882109 0.002
|
| 105 |
+
C C71 1 0.23894391 0.03545794 0.73818345 1 -0.006793 0.002695 -0.064691 -0.099308 0.00171 3.882315 0.002
|
| 106 |
+
C C72 1 0.11734316 0.46974627 0.36182072 1 1.58597 -0.001802 0.187448 0.552159 -0.002375 4.246463 -0.004
|
| 107 |
+
C C73 1 0.88265745 0.96974631 0.13817865 1 1.586005 -0.001802 0.18744 0.552173 -0.002374 4.24642 -0.004
|
| 108 |
+
C C74 1 0.88265586 0.53025554 0.63817683 1 1.585941 -0.001801 0.187423 0.55202 -0.002374 4.246419 -0.004
|
| 109 |
+
C C75 1 0.11734309 0.03025406 0.86182362 1 1.585788 -0.001802 0.187367 0.551975 -0.002375 4.246583 -0.004
|
| 110 |
+
C C76 1 0.02300894 0.23522903 0.05482604 1 -0.112048 -0.000115 -0.222183 -0.475627 -0.000498 3.916772 0.0
|
| 111 |
+
C C77 1 0.97699158 0.73522966 0.44517259 1 -0.112063 -0.000115 -0.222217 -0.475619 -0.000498 3.916849 0.0
|
| 112 |
+
C C78 1 0.97699231 0.76477062 0.94517424 1 -0.112081 -0.000115 -0.222203 -0.475556 -0.000498 3.91676 0.0
|
| 113 |
+
C C79 1 0.02300818 0.26477071 0.55482565 1 -0.112075 -0.000115 -0.222169 -0.475587 -0.000498 3.916792 0.0
|
| 114 |
+
C C80 1 0.08629803 0.16318892 0.10117867 1 0.983777 -0.000591 0.247665 0.364078 -0.001231 3.900969 0.001
|
| 115 |
+
C C81 1 0.91370344 0.66318898 0.39882062 1 0.983744 -0.000591 0.247643 0.364008 -0.001231 3.900915 0.001
|
| 116 |
+
C C82 1 0.91370323 0.83681145 0.89882228 1 0.984026 -0.000592 0.247676 0.364046 -0.001231 3.900969 0.001
|
| 117 |
+
C C83 1 0.08629781 0.33680994 0.60117898 1 0.983771 -0.000591 0.247627 0.364022 -0.001231 3.900986 0.001
|
| 118 |
+
C C84 1 0.19447888 0.09382211 0.19284025 1 0.956424 0.0029 0.223109 0.200751 0.002236 3.993195 0.004
|
| 119 |
+
C C85 1 0.80552132 0.59382243 0.30715967 1 0.956555 0.002901 0.223102 0.20076 0.002237 3.993158 0.004
|
| 120 |
+
C C86 1 0.80552237 0.90617825 0.80716003 1 0.956563 0.0029 0.223132 0.200824 0.002237 3.993038 0.004
|
| 121 |
+
C C87 1 0.19447701 0.40617721 0.69284189 1 0.956353 0.002901 0.223134 0.200801 0.002237 3.993039 0.004
|
| 122 |
+
C C88 1 0.26886243 0.07465256 0.26287762 1 -0.024153 -0.003131 0.019567 0.079251 -0.00363 4.00402 -0.002
|
| 123 |
+
C C89 1 0.73113780 0.57465377 0.23712028 1 -0.024073 -0.003134 0.01954 0.079193 -0.003632 4.004134 -0.002
|
| 124 |
+
C C90 1 0.73113953 0.92534781 0.73711999 1 -0.024057 -0.003133 0.019558 0.079177 -0.003631 4.004022 -0.002
|
| 125 |
+
C C91 1 0.26885978 0.42534588 0.76287992 1 -0.024016 -0.003133 0.01954 0.079147 -0.003631 4.004063 -0.002
|
| 126 |
+
C C92 1 0.32224335 0.14645336 0.30933279 1 -0.009321 0.005322 -0.082427 -0.170725 0.003587 3.937211 0.004
|
| 127 |
+
C C93 1 0.67775597 0.64645470 0.19066780 1 -0.009217 0.005324 -0.082443 -0.170704 0.003588 3.937176 0.004
|
| 128 |
+
C C94 1 0.67775935 0.85354629 0.69066617 1 -0.008996 0.005325 -0.08244 -0.170649 0.003589 3.937071 0.004
|
| 129 |
+
C C95 1 0.32224308 0.35354495 0.80933244 1 -0.008971 0.005324 -0.082428 -0.170607 0.003588 3.937057 0.004
|
| 130 |
+
C C96 1 0.38900552 0.11989770 0.37685474 1 0.447935 -0.001957 0.057685 0.109136 -0.002478 3.938378 -0.001
|
| 131 |
+
C C97 1 0.61099313 0.61989919 0.12314449 1 0.447984 -0.001958 0.057737 0.109067 -0.002479 3.938427 -0.001
|
| 132 |
+
C C98 1 0.61099572 0.88010195 0.62314353 1 0.447733 -0.001958 0.057732 0.10909 -0.00248 3.938391 -0.001
|
| 133 |
+
C C99 1 0.38900591 0.38010190 0.87685508 1 0.447523 -0.001958 0.057655 0.108987 -0.002479 3.938503 -0.001
|
| 134 |
+
C C100 1 0.35691274 0.95781531 0.35397537 1 0.466196 -0.001077 0.058837 0.100482 -0.001472 3.932629 -0.001
|
| 135 |
+
C C101 1 0.64308352 0.45781593 0.14602593 1 0.466243 -0.001077 0.058866 0.10056 -0.001472 3.932545 -0.001
|
| 136 |
+
C C102 1 0.64308412 0.04218506 0.64602549 1 0.466231 -0.001076 0.058872 0.100568 -0.001471 3.932604 -0.001
|
| 137 |
+
C C103 1 0.35691551 0.54218372 0.85397230 1 0.466223 -0.001077 0.058853 0.100554 -0.001471 3.932534 -0.001
|
| 138 |
+
C C104 1 0.28810434 0.97812811 0.28637381 1 0.006027 0.00533 -0.069389 -0.150505 0.003638 3.907417 0.004
|
| 139 |
+
C C105 1 0.71189478 0.47812929 0.21362621 1 0.005979 0.005332 -0.069366 -0.150449 0.003639 3.907324 0.004
|
| 140 |
+
C C106 1 0.71189543 0.02187226 0.71362577 1 0.005961 0.00533 -0.069428 -0.15055 0.003638 3.907307 0.004
|
| 141 |
+
C C107 1 0.28810426 0.52187108 0.78637336 1 0.005934 0.005331 -0.06939 -0.150481 0.003638 3.907287 0.004
|
| 142 |
+
N N108 1 0.15601046 0.18232661 0.16650340 1 -1.250309 0.001892 -0.208835 -0.111406 0.000951 3.688761 0.001
|
| 143 |
+
N N109 1 0.84398876 0.68232612 0.33349652 1 -1.250383 0.001892 -0.208838 -0.111508 0.000952 3.688799 0.001
|
| 144 |
+
N N110 1 0.84399006 0.81767376 0.83349753 1 -1.250365 0.001892 -0.208856 -0.111457 0.000952 3.688738 0.001
|
| 145 |
+
N N111 1 0.15601030 0.31767353 0.66650438 1 -1.250325 0.001892 -0.208845 -0.111453 0.000952 3.688783 0.001
|
| 146 |
+
N N112 1 0.08430713 0.06820316 0.08893892 1 -0.687213 0.074624 -0.250954 -0.216013 0.051296 3.573167 0.067
|
| 147 |
+
N N113 1 0.91569460 0.56820394 0.41106035 1 -0.687227 0.074626 -0.250907 -0.215913 0.051297 3.573159 0.067
|
| 148 |
+
N N114 1 0.91569412 0.93179649 0.91106136 1 -0.687494 0.074626 -0.250897 -0.215905 0.051296 3.573148 0.067
|
| 149 |
+
N N115 1 0.08430664 0.43179499 0.58893858 1 -0.687174 0.074624 -0.25085 -0.215866 0.051296 3.573201 0.067
|
| 150 |
+
N N116 1 0.15016254 0.02465864 0.14541559 1 -0.643934 0.00568 -0.207882 -0.209343 0.003 3.17297 0.003
|
| 151 |
+
N N117 1 0.84983932 0.52465813 0.35458501 1 -0.643905 0.00568 -0.207939 -0.209379 0.002999 3.172926 0.003
|
| 152 |
+
N N118 1 0.84983871 0.97534245 0.85458536 1 -0.64394 0.00568 -0.20797 -0.209462 0.003 3.172971 0.003
|
| 153 |
+
N N119 1 0.15016046 0.47534151 0.64541457 1 -0.643885 0.005679 -0.207963 -0.209433 0.002998 3.172927 0.003
|
| 154 |
+
N N120 1 0.40581189 0.02757374 0.39930979 1 -1.203693 0.083557 -0.345732 -0.213852 0.055802 3.628272 0.073
|
| 155 |
+
N N121 1 0.59418630 0.52757527 0.10069141 1 -1.203724 0.083558 -0.345777 -0.213921 0.055803 3.628442 0.073
|
| 156 |
+
N N122 1 0.59418717 0.97242591 0.60069112 1 -1.203676 0.083559 -0.345733 -0.21385 0.055803 3.628332 0.073
|
| 157 |
+
N N123 1 0.40581274 0.47242582 0.89930816 1 -1.203614 0.083558 -0.345703 -0.213801 0.055803 3.628324 0.073
|
| 158 |
+
O O124 1 0.42402103 0.41057618 0.07595782 1 -1.103299 0.119821 -0.344958 -0.56792 0.076579 2.273595 0.107
|
| 159 |
+
O O125 1 0.57597973 0.91057717 0.42404086 1 -1.103248 0.119816 -0.344955 -0.567932 0.076575 2.27366 0.107
|
| 160 |
+
O O126 1 0.57597946 0.58942419 0.92404043 1 -1.103284 0.119813 -0.344972 -0.567902 0.076574 2.273649 0.107
|
| 161 |
+
O O127 1 0.42402079 0.08942320 0.57596007 1 -1.103248 0.119818 -0.344976 -0.567909 0.076577 2.273649 0.107
|
| 162 |
+
O O128 1 0.36418167 0.55718993 0.11097985 1 -1.134067 0.000378 -0.3405 -0.561781 -0.000983 2.063052 0.001
|
| 163 |
+
O O129 1 0.63582012 0.05719210 0.38902209 1 -1.133907 0.000378 -0.340497 -0.561787 -0.000983 2.062917 0.001
|
| 164 |
+
O O130 1 0.63581810 0.44280900 0.88901906 1 -1.13386 0.000378 -0.340469 -0.561733 -0.000983 2.062998 0.001
|
| 165 |
+
O O131 1 0.36418190 0.94280899 0.61098155 1 -1.133836 0.000378 -0.340455 -0.561731 -0.000983 2.063 0.001
|
| 166 |
+
O O132 1 0.05397359 0.41797727 0.40400042 1 -1.116629 0.121863 -0.33718 -0.558582 0.077929 2.310943 0.11
|
| 167 |
+
O O133 1 0.94602644 0.91797785 0.09599959 1 -1.116644 0.12186 -0.337184 -0.558608 0.077927 2.310971 0.11
|
| 168 |
+
O O134 1 0.94602618 0.58202310 0.59599848 1 -1.116616 0.121857 -0.337132 -0.558478 0.077925 2.310873 0.11
|
| 169 |
+
O O135 1 0.05397336 0.08202252 0.90400200 1 -1.116436 0.12186 -0.337066 -0.558418 0.077927 2.310979 0.11
|
| 170 |
+
O O136 1 0.13927638 0.55491891 0.38011564 1 -1.164898 0.000425 -0.33797 -0.565179 -0.000979 2.082163 0.001
|
| 171 |
+
O O137 1 0.86072392 0.05491892 0.11988360 1 -1.164905 0.000425 -0.337976 -0.565187 -0.00098 2.082146 0.001
|
| 172 |
+
O O138 1 0.86072116 0.44508290 0.61988055 1 -1.164875 0.000425 -0.338 -0.565141 -0.000979 2.082117 0.001
|
| 173 |
+
O O139 1 0.13927811 0.94508145 0.88012138 1 -1.164939 0.000425 -0.338006 -0.565138 -0.000979 2.0822 0.001
|
qmof_database/relaxed_structures/qmof-1d1d359.cif
ADDED
|
@@ -0,0 +1,139 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_MgH8C6(NO3)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.44513306
|
| 5 |
+
_cell_length_b 10.65563855
|
| 6 |
+
_cell_length_c 12.05667176
|
| 7 |
+
_cell_angle_alpha 103.79609269
|
| 8 |
+
_cell_angle_beta 90.00006241
|
| 9 |
+
_cell_angle_gamma 90.00019127
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural MgH8C6(NO3)2
|
| 12 |
+
_chemical_formula_sum 'Mg4 H32 C24 N8 O24'
|
| 13 |
+
_cell_volume 928.89353451
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
| 120 |
+
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
|
| 121 |
+
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
|
| 122 |
+
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
|
| 123 |
+
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
|
| 124 |
+
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
|
| 125 |
+
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
|
| 126 |
+
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
|
| 127 |
+
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
|
| 128 |
+
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
|
| 129 |
+
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
|
| 130 |
+
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
|
| 131 |
+
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
|
| 132 |
+
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
|
| 133 |
+
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
|
| 134 |
+
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
|
| 135 |
+
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
|
| 136 |
+
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
|
| 137 |
+
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
|
| 138 |
+
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
|
| 139 |
+
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
|
qmof_database/relaxed_structures/qmof-22e67b2.cif
ADDED
|
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH20C22(NO4)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.24958723
|
| 5 |
+
_cell_length_b 9.76852602
|
| 6 |
+
_cell_length_c 11.29360000
|
| 7 |
+
_cell_angle_alpha 90.00000000
|
| 8 |
+
_cell_angle_beta 90.00000000
|
| 9 |
+
_cell_angle_gamma 98.99867502
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH20C22(NO4)2
|
| 12 |
+
_chemical_formula_sum 'Zn2 H40 C44 N4 O16'
|
| 13 |
+
_cell_volume 1007.87183635
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_charge
|
| 43 |
+
_atom_site_pbe_bader_spin_density
|
| 44 |
+
_atom_site_pbe_cm5_charge
|
| 45 |
+
_atom_site_pbe_ddec_charge
|
| 46 |
+
_atom_site_pbe_ddec_spin_density
|
| 47 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 48 |
+
_atom_site_pbe_magmom
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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 4.117219 0
|
| 101 |
+
C C52 1 0.52014085 0.86409364 0.80254303 1 0 0.222623 0 3.842589 0 0 0.203253 0 4.124473 0 0 0.216978 0 4.135262 0 0.874174 0 0.116847 0.193063 0 4.117251 0
|
| 102 |
+
C C53 1 0.02014301 0.86409779 0.69745785 1 0 0.222621 0 3.842563 0 0 0.203223 0 4.124475 0 0 0.216954 0 4.135259 0 0.87417 0 0.116848 0.19304 0 4.117249 0
|
| 103 |
+
C C54 1 0.39469837 0.11849970 0.08683325 1 0 0.091209 0 3.697652 0 0 0.066994 0 3.965822 0 0 0.075345 0 3.981764 0 0.514984 0 0.123533 0.062271 0 3.954175 0
|
| 104 |
+
C C55 1 0.89470065 0.11850281 0.41316586 1 0 0.091197 0 3.697567 0 0 0.067014 0 3.96579 0 0 0.075324 0 3.981705 0 0.514516 0 0.123626 0.062293 0 3.954143 0
|
| 105 |
+
C C56 1 0.60529855 0.88149879 0.91316675 1 0 0.091181 0 3.697605 0 0 0.066979 0 3.965842 0 0 0.075292 0 3.981761 0 0.514493 0 0.123583 0.062262 0 3.954194 0
|
| 106 |
+
C C57 1 0.10529911 0.88149983 0.58683237 1 0 0.09121 0 3.697706 0 0 0.066992 0 3.965927 0 0 0.07532 0 3.981862 0 0.515005 0 0.123563 0.06227 0 3.95428 0
|
| 107 |
+
C C58 1 0.52593643 0.26903718 0.80275908 1 0 -0.168346 0 3.734105 0 0 -0.188983 0 3.988187 0 0 -0.194751 0 4.010723 0 -0.025511 0 -0.100228 -0.185666 0 3.973233 0
|
| 108 |
+
C C59 1 0.02593517 0.26904029 0.69724180 1 0 -0.168427 0 3.734231 0 0 -0.189056 0 3.988288 0 0 -0.194824 0 4.010841 0 -0.025515 0 -0.100267 -0.185739 0 3.973332 0
|
| 109 |
+
C C60 1 0.47406356 0.73096027 0.19724269 1 0 -0.168378 0 3.734153 0 0 -0.189002 0 3.988201 0 0 -0.194773 0 4.010757 0 -0.025522 0 -0.100242 -0.185687 0 3.973246 0
|
| 110 |
+
C C61 1 0.97406351 0.73096234 0.30275820 1 0 -0.168353 0 3.734116 0 0 -0.188972 0 3.988184 0 0 -0.194748 0 4.010723 0 -0.025548 0 -0.100248 -0.185656 0 3.973229 0
|
| 111 |
+
C C62 1 0.62678094 0.37054839 0.74854077 1 0 -0.053587 0 3.780059 0 0 -0.065968 0 4.027742 0 0 -0.066823 0 4.05007 0 -0.040529 0 -0.093838 -0.064512 0 4.012673 0
|
| 112 |
+
C C63 1 0.12678167 0.37055046 0.75145835 1 0 -0.053531 0 3.780073 0 0 -0.06591 0 4.027753 0 0 -0.066767 0 4.050081 0 -0.040525 0 -0.093839 -0.064454 0 4.012684 0
|
| 113 |
+
C C64 1 0.37321797 0.62944906 0.25145923 1 0 -0.05355 0 3.780075 0 0 -0.065924 0 4.027751 0 0 -0.066782 0 4.050079 0 -0.040524 0 -0.093842 -0.064467 0 4.01268 0
|
| 114 |
+
C C65 1 0.87321991 0.62945010 0.24853988 1 0 -0.053585 0 3.77998 0 0 -0.065955 0 4.027658 0 0 -0.066813 0 4.049992 0 -0.040494 0 -0.093833 -0.064498 0 4.012588 0
|
| 115 |
+
C C66 1 0.70927418 0.47461756 0.81581338 1 0 -0.09049 0 3.767216 0 0 -0.107071 0 4.016144 0 0 -0.110623 0 4.038672 0 -0.079887 0 -0.100114 -0.105541 0 4.001208 0
|
| 116 |
+
C C67 1 0.20927582 0.47461859 0.68418396 1 0 -0.0905 0 3.76717 0 0 -0.107068 0 4.016103 0 0 -0.110619 0 4.038631 0 -0.079941 0 -0.100129 -0.105538 0 4.00116 0
|
| 117 |
+
C C68 1 0.29072473 0.52537990 0.18418485 1 0 -0.090476 0 3.767202 0 0 -0.107044 0 4.016124 0 0 -0.110593 0 4.038653 0 -0.079943 0 -0.100105 -0.105512 0 4.001184 0
|
| 118 |
+
C C69 1 0.79072559 0.52538093 0.31581338 1 0 -0.090505 0 3.767147 0 0 -0.107086 0 4.016075 0 0 -0.11064 0 4.038606 0 -0.079933 0 -0.10013 -0.105556 0 4.001138 0
|
| 119 |
+
C C70 1 0.69050392 0.47512335 0.93851385 1 0 -0.059087 0 3.7912 0 0 -0.068219 0 4.037482 0 0 -0.069548 0 4.059986 0 -0.054268 0 -0.091491 -0.068051 0 4.022917 0
|
| 120 |
+
C C71 1 0.19050539 0.47512335 0.56148350 1 0 -0.059127 0 3.791161 0 0 -0.068241 0 4.037431 0 0 -0.069571 0 4.059933 0 -0.054212 0 -0.091505 -0.068064 0 4.022869 0
|
| 121 |
+
C C72 1 0.30949642 0.52487618 0.06148438 1 0 -0.059104 0 3.791162 0 0 -0.068229 0 4.037445 0 0 -0.069559 0 4.059947 0 -0.0542 0 -0.091489 -0.068062 0 4.022879 0
|
| 122 |
+
C C73 1 0.80949494 0.52487618 0.43851473 1 0 -0.059125 0 3.791157 0 0 -0.068244 0 4.03742 0 0 -0.069571 0 4.059921 0 -0.054201 0 -0.091493 -0.068075 0 4.022856 0
|
| 123 |
+
C C74 1 0.59231797 0.37268970 0.99452876 1 0 -0.156496 0 3.73419 0 0 -0.173582 0 3.97535 0 0 -0.17835 0 3.996973 0 -0.012321 0 -0.093643 -0.169481 0 3.960477 0
|
| 124 |
+
C C75 1 0.09231637 0.37269073 0.50547124 1 0 -0.156572 0 3.734322 0 0 -0.173661 0 3.975429 0 0 -0.178428 0 3.997064 0 -0.012357 0 -0.093663 -0.169556 0 3.960548 0
|
| 125 |
+
C C76 1 0.40768345 0.62730983 0.00547124 1 0 -0.156547 0 3.734239 0 0 -0.17365 0 3.975361 0 0 -0.178415 0 3.996995 0 -0.012362 0 -0.093671 -0.169546 0 3.960486 0
|
| 126 |
+
C C77 1 0.90768089 0.62730983 0.49452876 1 0 -0.15651 0 3.734196 0 0 -0.173588 0 3.975334 0 0 -0.178349 0 3.996966 0 -0.012338 0 -0.093659 -0.169486 0 3.96046 0
|
| 127 |
+
C C78 1 0.50995486 0.26909419 0.92615906 1 0 0.217453 0 3.791162 0 0 0.212889 0 4.040042 0 0 0.21835 0 4.064416 0 0.303536 0 0.089677 0.208787 0 4.023299 0
|
| 128 |
+
C C79 1 0.00995469 0.26909730 0.57384182 1 0 0.217489 0 3.791232 0 0 0.212988 0 4.040084 0 0 0.218411 0 4.064445 0 0.303522 0 0.089699 0.208885 0 4.023341 0
|
| 129 |
+
C C80 1 0.49004621 0.73090326 0.07384271 1 0 0.21746 0 3.791202 0 0 0.212959 0 4.040084 0 0 0.21838 0 4.064449 0 0.303542 0 0.089684 0.208856 0 4.023339 0
|
| 130 |
+
C C81 1 0.99004400 0.73090534 0.42615818 1 0 0.217479 0 3.791196 0 0 0.212923 0 4.040087 0 0 0.218365 0 4.064457 0 0.303539 0 0.089696 0.208822 0 4.023342 0
|
| 131 |
+
C C82 1 0.94124516 0.29822369 0.03399536 1 0 -0.042053 0 3.640848 0 0 -0.140161 0 3.912363 0 0 -0.13359 0 3.916796 0 0.359709 0 -0.161833 -0.144563 0 3.909014 0
|
| 132 |
+
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
|
| 133 |
+
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
|
| 134 |
+
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
|
| 135 |
+
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
|
| 136 |
+
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
|
| 137 |
+
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
|
| 138 |
+
N N89 1 0.09555489 0.83537147 0.47607849 1 0 -0.305217 0 3.438437 0 0 -0.250154 0 3.679879 0 0 -0.268596 0 3.693548 0 -1.307584 0 -0.371307 -0.23706 0 3.669667 0
|
| 139 |
+
O O90 1 0.15935161 0.95271034 0.11589396 1 0 -0.512188 0 2.188744 0 0 -0.441619 0 2.439899 0 0 -0.465696 0 2.433798 0 -1.175129 0 -0.290626 -0.424863 0 2.443962 0
|
| 140 |
+
O O91 1 0.65935247 0.95271137 0.38410781 1 0 -0.512131 0 2.188749 0 0 -0.441611 0 2.43996 0 0 -0.465667 0 2.433825 0 -1.17515 0 -0.290629 -0.424858 0 2.444025 0
|
| 141 |
+
O O92 1 0.84064673 0.04729022 0.88410870 1 0 -0.512153 0 2.188767 0 0 -0.441601 0 2.439919 0 0 -0.465657 0 2.43381 0 -1.175142 0 -0.290634 -0.424852 0 2.443989 0
|
| 142 |
+
O O93 1 0.34064621 0.04729126 0.61589130 1 0 -0.512164 0 2.188714 0 0 -0.4416 0 2.439866 0 0 -0.465652 0 2.433755 0 -1.175148 0 -0.290643 -0.424846 0 2.443932 0
|
| 143 |
+
O O94 1 0.34517892 0.97767641 0.35628320 1 0 -0.50393 0 2.18522 0 0 -0.438138 0 2.434796 0 0 -0.461239 0 2.428333 0 -1.168751 0 -0.279903 -0.422129 0 2.439293 0
|
| 144 |
+
O O95 1 0.84517870 0.97767744 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
|
| 145 |
+
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
|
| 146 |
+
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
|
| 147 |
+
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
|
| 148 |
+
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
|
| 149 |
+
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
|
| 150 |
+
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
|
| 151 |
+
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
|
| 152 |
+
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
|
| 153 |
+
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
|
| 154 |
+
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
|
qmof_database/relaxed_structures/qmof-25fb70b.cif
ADDED
|
@@ -0,0 +1,109 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH14C12(BrN)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 3.99616672
|
| 5 |
+
_cell_length_b 11.47211758
|
| 6 |
+
_cell_length_c 14.85019372
|
| 7 |
+
_cell_angle_alpha 90.00035514
|
| 8 |
+
_cell_angle_beta 89.99991008
|
| 9 |
+
_cell_angle_gamma 88.03256055
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH14C12(BrN)2
|
| 12 |
+
_chemical_formula_sum 'Cd2 H28 C24 Br4 N4'
|
| 13 |
+
_cell_volume 680.39829265
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
qmof_database/relaxed_structures/qmof-26a5292.cif
ADDED
|
@@ -0,0 +1,90 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Al2H18C26O11
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.89991960
|
| 5 |
+
_cell_length_b 11.12489268
|
| 6 |
+
_cell_length_c 17.59158492
|
| 7 |
+
_cell_angle_alpha 79.96947591
|
| 8 |
+
_cell_angle_beta 81.69714750
|
| 9 |
+
_cell_angle_gamma 72.13189894
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Al2H18C26O11
|
| 12 |
+
_chemical_formula_sum 'Al2 H18 C26 O11'
|
| 13 |
+
_cell_volume 1259.59244253
|
| 14 |
+
_cell_formula_units_Z 1
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Al Al0 1 0.49983609 0.50061227 0.50091102 1 2.506539 0 0.410948 1.638522 0 2.549439 0
|
| 35 |
+
Al Al1 1 0.00169592 0.49720835 0.50070817 1 2.509354 0 0.407117 1.646729 0 2.562624 0
|
| 36 |
+
H H2 1 0.23413448 0.60026261 0.41144153 1 0.604091 0 0.343896 0.419779 0 0.868805 0
|
| 37 |
+
H H3 1 0.79796288 0.35207883 0.56166784 1 0.628916 0 0.347583 0.424407 0 0.862627 0
|
| 38 |
+
H H4 1 0.13393528 0.11523810 0.49257766 1 0.095672 0 0.104155 0.111188 0 1.014291 0
|
| 39 |
+
H H5 1 0.75055940 0.12036543 0.50553321 1 0.110996 0 0.111756 0.131484 0 0.999018 0
|
| 40 |
+
H H6 1 0.25732228 0.87968095 0.49537189 1 0.139562 0 0.107246 0.117299 0 1.031796 0
|
| 41 |
+
H H7 1 0.54587975 0.48981329 0.25810153 1 0.077268 0 0.105089 0.105658 0 1.01687 0
|
| 42 |
+
H H8 1 0.63838156 0.48777496 0.11459752 1 0.098203 0 0.100716 0.100704 0 1.065597 0
|
| 43 |
+
H H9 1 0.15142932 0.50144599 0.27921803 1 0.0786 0 0.108483 0.11572 0 1.005961 0
|
| 44 |
+
H H10 1 0.85098512 0.49536584 0.72062848 1 0.103945 0 0.111845 0.123455 0 0.997429 0
|
| 45 |
+
H H11 1 0.45213024 0.51451836 0.74182699 1 0.096352 0 0.107904 0.11047 0 1.011289 0
|
| 46 |
+
H H12 1 0.35912162 0.51575687 0.88560497 1 0.080391 0 0.100705 0.099808 0 1.065646 0
|
| 47 |
+
H H13 1 0.93611755 0.78489492 0.51015326 1 0.66156 0 0.314777 0.358057 0 0.961795 0
|
| 48 |
+
H H14 1 0.41285120 0.41038531 0.15280326 1 0.055827 0 0.100687 0.140078 0 0.98467 0
|
| 49 |
+
H H15 1 0.31815561 0.50278380 0.06555388 1 0.054087 0 0.091975 0.129649 0 1.015297 0
|
| 50 |
+
H H16 1 0.33979884 0.57930779 0.14364631 1 0.054446 0 0.098725 0.137368 0 0.992316 0
|
| 51 |
+
H H17 1 0.65928948 0.42037161 0.85411156 1 0.07838 0 0.098842 0.137479 0 0.993458 0
|
| 52 |
+
H H18 1 0.68455136 0.49027257 0.93470544 1 0.046347 0 0.091027 0.128325 0 1.017238 0
|
| 53 |
+
H H19 1 0.58807443 0.58867264 0.84937432 1 0.048655 0 0.100726 0.140223 0 0.984233 0
|
| 54 |
+
C C20 1 0.79659287 0.50386430 0.36222585 1 1.570291 0 0.269286 0.651339 0 4.071715 0
|
| 55 |
+
C C21 1 0.64030601 0.72694524 0.50208211 1 1.518271 0 0.268461 0.657646 0 4.065209 0
|
| 56 |
+
C C22 1 0.20325176 0.49871379 0.63792998 1 1.580846 0 0.269657 0.646038 0 4.083 0
|
| 57 |
+
C C23 1 0.36143741 0.27254763 0.50005385 1 1.573205 0 0.271138 0.650105 0 4.065891 0
|
| 58 |
+
C C24 1 0.57267171 0.86642947 0.50170082 1 -0.04498 0 -0.032661 -0.195534 0 3.973389 0
|
| 59 |
+
C C25 1 0.43513865 0.13165558 0.49939206 1 -0.030563 0 -0.011847 -0.016613 0 3.999712 0
|
| 60 |
+
C C26 1 0.71384384 0.93514808 0.50482926 1 0.572636 0 0.096078 0.316314 0 4.055206 0
|
| 61 |
+
C C27 1 0.29506896 0.06407491 0.49604350 1 0.008579 0 -0.097737 -0.129977 0 4.000606 0
|
| 62 |
+
C C28 1 0.64240147 0.06776890 0.50335050 1 -0.028324 0 -0.095387 -0.215975 0 3.926258 0
|
| 63 |
+
C C29 1 0.36437492 0.93313465 0.49732196 1 -0.050179 0 -0.079787 -0.059295 0 3.990964 0
|
| 64 |
+
C C30 1 0.84323983 0.49821348 0.27728742 1 -0.044064 0 -0.015979 -0.041701 0 3.994316 0
|
| 65 |
+
C C31 1 0.69718231 0.49265387 0.23112920 1 -0.062325 0 -0.085769 -0.100675 0 4.00636 0
|
| 66 |
+
C C32 1 0.74743805 0.49136394 0.15201340 1 -0.055503 0 -0.088051 -0.135392 0 3.992971 0
|
| 67 |
+
C C33 1 0.94210735 0.49543728 0.11656916 1 0.101535 0 0.001275 0.085682 0 4.089372 0
|
| 68 |
+
C C34 1 0.09097280 0.49785761 0.16311664 1 -0.015461 0 0.000727 0.136613 0 3.948022 0
|
| 69 |
+
C C35 1 0.03838107 0.49936766 0.24247195 1 0.053456 0 -0.082331 -0.150478 0 3.938802 0
|
| 70 |
+
C C36 1 0.98354154 0.49808968 0.03523953 1 0.104007 0 -0.038904 -0.098731 0 4.117838 0
|
| 71 |
+
C C37 1 0.01524355 0.50236273 0.96477608 1 -0.520327 0 -0.036633 -0.092884 0 4.116122 0
|
| 72 |
+
C C38 1 0.05701029 0.50515088 0.88342733 1 0.103733 0 0.001027 0.084092 0 4.088867 0
|
| 73 |
+
C C39 1 0.90936298 0.50080022 0.83691666 1 -0.025316 0 0.000743 0.136114 0 3.948659 0
|
| 74 |
+
C C40 1 0.96222954 0.49956488 0.75753562 1 0.010202 0 -0.080175 -0.150432 0 3.929421 0
|
| 75 |
+
C C41 1 0.15641277 0.50333681 0.72290124 1 -0.012369 0 -0.014449 -0.040084 0 3.996211 0
|
| 76 |
+
C C42 1 0.30149959 0.51041434 0.76895927 1 -0.073596 0 -0.083758 -0.100215 0 4.002426 0
|
| 77 |
+
C C43 1 0.25094413 0.51114934 0.84810734 1 -0.036782 0 -0.088807 -0.135919 0 3.993871 0
|
| 78 |
+
C C44 1 0.30144067 0.49795812 0.12886446 1 -0.086507 0 -0.237607 -0.416573 0 3.986531 0
|
| 79 |
+
C C45 1 0.69946413 0.49934530 0.87120363 1 -0.09927 0 -0.237252 -0.416443 0 3.988559 0
|
| 80 |
+
O O46 1 0.61958352 0.49931717 0.39363026 1 -1.258583 0 -0.239914 -0.59927 0 2.312334 0
|
| 81 |
+
O O47 1 0.83297782 0.66997209 0.50760006 1 -1.254218 0 -0.234219 -0.600258 0 2.3781 0
|
| 82 |
+
O O48 1 0.06146678 0.48617947 0.60342242 1 -1.271799 0 -0.236948 -0.601896 0 2.375897 0
|
| 83 |
+
O O49 1 0.49445381 0.32787674 0.50623713 1 -1.269916 0 -0.2371 -0.605994 0 2.348585 0
|
| 84 |
+
O O50 1 0.37831693 0.50614164 0.60626464 1 -1.25752 0 -0.234853 -0.584204 0 2.316382 0
|
| 85 |
+
O O51 1 0.17029323 0.32599610 0.49545881 1 -1.275541 0 -0.237085 -0.60261 0 2.34129 0
|
| 86 |
+
O O52 1 0.94034882 0.51468977 0.39663453 1 -1.270419 0 -0.241373 -0.614126 0 2.36478 0
|
| 87 |
+
O O53 1 0.50882663 0.67140189 0.49605354 1 -1.260922 0 -0.228575 -0.574136 0 2.346972 0
|
| 88 |
+
O O54 1 0.23312413 0.56047482 0.46506267 1 -1.411814 0 -0.451583 -0.98081 0 2.121125 0
|
| 89 |
+
O O55 1 0.76700967 0.43889580 0.53529282 1 -1.434644 0 -0.450046 -0.981135 0 2.129127 0
|
| 90 |
+
O O56 1 0.91593661 0.87824250 0.50921341 1 -1.175005 0 -0.343761 -0.438987 0 2.294039 0
|
qmof_database/relaxed_structures/qmof-298eb52.cif
ADDED
|
@@ -0,0 +1,156 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_LaH9C7SO9
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.39384503
|
| 5 |
+
_cell_length_b 7.98929529
|
| 6 |
+
_cell_length_c 19.28727786
|
| 7 |
+
_cell_angle_alpha 90.00008237
|
| 8 |
+
_cell_angle_beta 89.99946753
|
| 9 |
+
_cell_angle_gamma 75.49846948
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural LaH9C7SO9
|
| 12 |
+
_chemical_formula_sum 'La4 H36 C28 S4 O36'
|
| 13 |
+
_cell_volume 1252.21513364
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_charge
|
| 33 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 34 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 35 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 36 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 37 |
+
_atom_site_hse06_10hf_magmom
|
| 38 |
+
_atom_site_hse06_bader_spin_density
|
| 39 |
+
_atom_site_hse06_ddec_charge
|
| 40 |
+
_atom_site_hse06_ddec_spin_density
|
| 41 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 42 |
+
_atom_site_hse06_magmom
|
| 43 |
+
_atom_site_pbe_bader_spin_density
|
| 44 |
+
_atom_site_pbe_cm5_charge
|
| 45 |
+
_atom_site_pbe_ddec_charge
|
| 46 |
+
_atom_site_pbe_ddec_spin_density
|
| 47 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 48 |
+
_atom_site_pbe_magmom
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
H H20 1 0.41262982 0.00971125 0.41472030 1 0 0.428237 0 0.865655 0 0.642881 0 0.403848 0 0.918709 0 0 0.414112 0 0.903812 0 0 0.310419 0.396486 0 0.929368 0
|
| 70 |
+
H H21 1 0.08738427 0.99028218 0.91471916 1 0 0.428286 0 0.865573 0 0.643106 0 0.403899 0 0.918644 0 0 0.414168 0 0.903738 0 0 0.310468 0.396546 0 0.929292 0
|
| 71 |
+
H H22 1 0.58737025 0.99028780 0.58527891 1 0 0.428274 0 0.865607 0 0.642898 0 0.40387 0 0.918686 0 0 0.414135 0 0.903787 0 0 0.310442 0.396499 0 0.929353 0
|
| 72 |
+
H H23 1 0.91261548 0.00971943 0.08527850 1 0 0.428273 0 0.865617 0 0.642944 0 0.403881 0 0.918681 0 0 0.414151 0 0.903773 0 0 0.310449 0.396531 0 0.929325 0
|
| 73 |
+
H H24 1 0.58508616 0.05044384 0.41875940 1 0 0.435656 0 0.860576 0 0.6365 0 0.409956 0 0.915482 0 0 0.421087 0 0.89916 0 0 0.307625 0.401941 0 0.927229 0
|
| 74 |
+
H H25 1 0.91492220 0.94954868 0.91876097 1 0 0.435605 0 0.860618 0 0.636572 0 0.409931 0 0.915477 0 0 0.421061 0 0.899157 0 0 0.307632 0.401923 0 0.927211 0
|
| 75 |
+
H H26 1 0.41491348 0.94954894 0.58124033 1 0 0.435663 0 0.86056 0 0.636489 0 0.409962 0 0.915468 0 0 0.421092 0 0.899146 0 0 0.307642 0.401947 0 0.927215 0
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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 0.105183 0 1.021943 0
|
| 82 |
+
H H33 1 0.95384235 0.65289401 0.69811127 1 0 0.096386 0 0.960474 0 0.049628 0 0.107999 0 1.019203 0 0 0.111699 0 1.015527 0 0 0.107593 0.105249 0 1.021898 0
|
| 83 |
+
H H34 1 0.45385977 0.65289763 0.80188825 1 0 0.09636 0 0.960547 0 0.049819 0 0.107974 0 1.019278 0 0 0.111669 0 1.015605 0 0 0.107575 0.105213 0 1.021978 0
|
| 84 |
+
H H35 1 0.04614939 0.34709476 0.30188587 1 0 0.09637 0 0.960469 0 0.049826 0 0.107972 0 1.019215 0 0 0.111668 0 1.015546 0 0 0.107582 0.105225 0 1.021909 0
|
| 85 |
+
H H36 1 0.15714105 0.77513261 0.26786939 1 0 0.12129 0 0.927577 0 0.12525 0 0.129171 0 0.988434 0 0 0.133185 0 0.984743 0 0 0.113824 0.126249 0 0.991083 0
|
| 86 |
+
H H37 1 0.34286464 0.22488560 0.76786661 1 0 0.121285 0 0.927501 0 0.123182 0 0.129121 0 0.988407 0 0 0.133131 0 0.984719 0 0 0.113801 0.126195 0 0.991052 0
|
| 87 |
+
H H38 1 0.84286772 0.22486403 0.73213345 1 0 0.121324 0 0.927471 0 0.125197 0 0.129176 0 0.988355 0 0 0.13319 0 0.984663 0 0 0.113803 0.126244 0 0.991006 0
|
| 88 |
+
H H39 1 0.65713236 0.77511890 0.23213571 1 0 0.121331 0 0.927443 0 0.125293 0 0.12916 0 0.98837 0 0 0.133169 0 0.984674 0 0 0.113795 0.12623 0 0.99102 0
|
| 89 |
+
C C40 1 0.31489813 0.62843390 0.34659448 1 0 -0.264753 0 3.744993 0 -0.311494 0 -0.245161 0 4.006417 0 0 -0.260847 0 4.028093 0 0 -0.029748 -0.23492 0 3.991892 0
|
| 90 |
+
C C41 1 0.18510571 0.37156993 0.84659402 1 0 -0.264686 0 3.744583 0 -0.311445 0 -0.245351 0 4.006345 0 0 -0.261058 0 4.028032 0 0 -0.029794 -0.235114 0 3.991828 0
|
| 91 |
+
C C42 1 0.68510205 0.37157396 0.65340732 1 0 -0.264594 0 3.74461 0 -0.311427 0 -0.245236 0 4.006351 0 0 -0.260951 0 4.028049 0 0 -0.029735 -0.235004 0 3.991831 0
|
| 92 |
+
C C43 1 0.81489527 0.62843152 0.15340675 1 0 -0.264592 0 3.744596 0 -0.311393 0 -0.245259 0 4.006322 0 0 -0.260976 0 4.028026 0 0 -0.029717 -0.235035 0 3.991828 0
|
| 93 |
+
C C44 1 0.45268778 0.48974879 0.36311926 1 0 0.383 0 3.878322 0 0.637401 0 0.366093 0 4.14234 0 0 0.385104 0 4.158766 0 0 0.098058 0.353195 0 4.130561 0
|
| 94 |
+
C C45 1 0.04730841 0.51024585 0.86311848 1 0 0.382957 0 3.878221 0 0.692732 0 0.366112 0 4.142252 0 0 0.385137 0 4.158665 0 0 0.098116 0.353211 0 4.130481 0
|
| 95 |
+
C C46 1 0.54731138 0.51024784 0.63688098 1 0 0.382975 0 3.878212 0 0.692611 0 0.366112 0 4.142271 0 0 0.385137 0 4.15868 0 0 0.098013 0.353214 0 4.130495 0
|
| 96 |
+
C C47 1 0.95269012 0.48975592 0.13688124 1 0 0.382954 0 3.878117 0 0.693197 0 0.366161 0 4.142069 0 0 0.385188 0 4.158473 0 0 0.098071 0.353263 0 4.130317 0
|
| 97 |
+
C C48 1 0.53099615 0.38634094 0.30783895 1 0 -0.174346 0 3.693592 0 0.007008 0 -0.19751 0 3.956131 0 0 -0.207442 0 3.974688 0 0 -0.093114 -0.191242 0 3.943741 0
|
| 98 |
+
C C49 1 0.96899639 0.61365843 0.80783519 1 0 -0.174182 0 3.693311 0 -0.048688 0 -0.197331 0 3.955785 0 0 -0.207264 0 3.974342 0 0 -0.093059 -0.191067 0 3.943405 0
|
| 99 |
+
C C50 1 0.46900392 0.61365810 0.69216234 1 0 -0.17436 0 3.693346 0 -0.048477 0 -0.197508 0 3.955875 0 0 -0.207438 0 3.97442 0 0 -0.093117 -0.191247 0 3.943506 0
|
| 100 |
+
C C51 1 0.03099742 0.38634270 0.19216246 1 0 -0.174378 0 3.693313 0 -0.048866 0 -0.197538 0 3.95581 0 0 -0.207469 0 3.974356 0 0 -0.093115 -0.191281 0 3.943465 0
|
| 101 |
+
C C52 1 0.47982908 0.42573742 0.24011797 1 0 -0.0168 0 3.716344 0 0.018191 0 -0.043538 0 3.968445 0 0 -0.037199 0 3.986216 0 0 -0.07215 -0.047189 0 3.956129 0
|
| 102 |
+
C C53 1 0.02016353 0.57425908 0.74011513 1 0 -0.016913 0 3.716292 0 0.018785 0 -0.043628 0 3.968341 0 0 -0.037291 0 3.986113 0 0 -0.072159 -0.047271 0 3.955991 0
|
| 103 |
+
C C54 1 0.52016977 0.57426178 0.75988331 1 0 -0.016884 0 3.716332 0 0.018619 0 -0.043599 0 3.968415 0 0 -0.037255 0 3.98618 0 0 -0.072186 -0.047246 0 3.956094 0
|
| 104 |
+
C C55 1 0.97983150 0.42574188 0.25988460 1 0 -0.016855 0 3.716249 0 0.018356 0 -0.043568 0 3.968319 0 0 -0.037228 0 3.986088 0 0 -0.072156 -0.04721 0 3.95598 0
|
| 105 |
+
C C56 1 0.34629766 0.56664114 0.22466492 1 0 -0.102926 0 3.781338 0 0.069779 0 -0.085301 0 4.029757 0 0 -0.099186 0 4.054955 0 0 -0.030514 -0.076485 0 4.012898 0
|
| 106 |
+
C C57 1 0.15369986 0.43335615 0.72466076 1 0 -0.10298 0 3.781396 0 0.069481 0 -0.085331 0 4.029761 0 0 -0.099216 0 4.054957 0 0 -0.030562 -0.076519 0 4.012866 0
|
| 107 |
+
C C58 1 0.65370485 0.43335758 0.77533636 1 0 -0.102955 0 3.781427 0 0.069278 0 -0.085323 0 4.029832 0 0 -0.099211 0 4.055031 0 0 -0.030566 -0.07652 0 4.012961 0
|
| 108 |
+
C C59 1 0.84629989 0.56664546 0.27533949 1 0 -0.102988 0 3.781429 0 0.069373 0 -0.08533 0 4.02977 0 0 -0.099213 0 4.05496 0 0 -0.030563 -0.076526 0 4.012882 0
|
| 109 |
+
C C60 1 0.26253648 0.66776232 0.27901763 1 0 -0.012926 0 3.714925 0 0.04206 0 -0.052502 0 3.969937 0 0 -0.044453 0 3.98662 0 0 -0.067931 -0.057376 0 3.958459 0
|
| 110 |
+
C C61 1 0.23746528 0.33224331 0.77901649 1 0 -0.012821 0 3.714532 0 0.044138 0 -0.052292 0 3.969603 0 0 -0.044233 0 3.986283 0 0 -0.067886 -0.057165 0 3.958115 0
|
| 111 |
+
C C62 1 0.73746465 0.33223785 0.72098314 1 0 -0.012981 0 3.714813 0 0.042108 0 -0.052469 0 3.969884 0 0 -0.044409 0 3.986566 0 0 -0.067902 -0.057341 0 3.958402 0
|
| 112 |
+
C C63 1 0.76253341 0.66775717 0.22098479 1 0 -0.012873 0 3.714498 0 0.041983 0 -0.052342 0 3.969578 0 0 -0.044272 0 3.986246 0 0 -0.067869 -0.057217 0 3.958104 0
|
| 113 |
+
C C64 1 0.28830269 0.60827927 0.15290337 1 0 0.643643 0 3.900801 0 1.549959 0 0.598049 0 4.196425 0 0 0.632824 0 4.192882 0 0 0.198309 0.574306 0 4.197978 0
|
| 114 |
+
C C65 1 0.21169393 0.39172568 0.65289920 1 0 0.643344 0 3.901164 0 1.550061 0 0.597692 0 4.196885 0 0 0.632466 0 4.193361 0 0 0.198186 0.573963 0 4.198372 0
|
| 115 |
+
C C66 1 0.71170056 0.39172314 0.84709687 1 0 0.643716 0 3.900825 0 1.550036 0 0.598081 0 4.196488 0 0 0.632858 0 4.192945 0 0 0.198338 0.574349 0 4.198001 0
|
| 116 |
+
C C67 1 0.78830477 0.60827480 0.34710105 1 0 0.643404 0 3.901021 0 1.550205 0 0.597776 0 4.196689 0 0 0.632548 0 4.193161 0 0 0.198255 0.574051 0 4.198168 0
|
| 117 |
+
S S68 1 0.21778095 0.75012164 0.41714262 1 0 1.353912 0 5.553233 0 3.16857 0 1.253298 0 6.068064 0 0 1.3041 0 6.043916 0 0 0.543118 1.217893 0 6.084085 0
|
| 118 |
+
S S69 1 0.28222480 0.24986800 0.91714044 1 0 1.354005 0 5.552917 0 3.168442 0 1.25353 0 6.067745 0 0 1.304343 0 6.043579 0 0 0.543151 1.218136 0 6.083763 0
|
| 119 |
+
S S70 1 0.78222018 0.24987852 0.58285918 1 0 1.353925 0 5.552942 0 3.168829 0 1.253387 0 6.067835 0 0 1.304198 0 6.04367 0 0 0.543118 1.21799 0 6.083832 0
|
| 120 |
+
S S71 1 0.71777771 0.75013072 0.08286085 1 0 1.353938 0 5.552883 0 3.168202 0 1.253446 0 6.067739 0 0 1.304262 0 6.043569 0 0 0.543122 1.218062 0 6.083735 0
|
| 121 |
+
O O72 1 0.16673022 0.63033850 0.46542716 1 0 -0.697826 0 2.001923 0 -1.353685 0 -0.648169 0 2.271889 0 0 -0.675668 0 2.258607 0 0 -0.361244 -0.628335 0 2.280361 0
|
| 122 |
+
O O73 1 0.33326436 0.36966612 0.96542370 1 0 -0.697826 0 2.001943 0 -1.353732 0 -0.648134 0 2.271815 0 0 -0.675632 0 2.258528 0 0 -0.361225 -0.628316 0 2.280304 0
|
| 123 |
+
O O74 1 0.83327489 0.36965862 0.53457620 1 0 -0.697838 0 2.001977 0 -1.353776 0 -0.648118 0 2.271831 0 0 -0.675617 0 2.258545 0 0 -0.361234 -0.628291 0 2.280293 0
|
| 124 |
+
O O75 1 0.66673370 0.63033949 0.03457551 1 0 -0.697814 0 2.001884 0 -1.353628 0 -0.648109 0 2.271773 0 0 -0.675608 0 2.258484 0 0 -0.361201 -0.628282 0 2.280246 0
|
| 125 |
+
O O76 1 0.22451138 0.06534473 0.54840153 1 0 -0.879981 0 1.910984 0 -1.310567 0 -0.824491 0 2.08563 0 0 -0.849281 0 2.053584 0 0 -0.595551 -0.806564 0 2.107959 0
|
| 126 |
+
O O77 1 0.27548066 0.93465469 0.04840421 1 0 -0.879924 0 1.910998 0 -1.310657 0 -0.824429 0 2.085621 0 0 -0.849222 0 2.053587 0 0 -0.595522 -0.806509 0 2.107942 0
|
| 127 |
+
O O78 1 0.77548837 0.93465688 0.45159613 1 0 -0.87999 0 1.910962 0 -1.310674 0 -0.824514 0 2.085628 0 0 -0.8493 0 2.053581 0 0 -0.595566 -0.806592 0 2.107961 0
|
| 128 |
+
O O79 1 0.72452063 0.06534419 0.95159707 1 0 -0.879925 0 1.91105 0 -1.310709 0 -0.824455 0 2.085708 0 0 -0.849251 0 2.053668 0 0 -0.595499 -0.806526 0 2.108042 0
|
| 129 |
+
O O80 1 0.34583272 0.82577175 0.45056889 1 0 -0.765013 0 2.072733 0 -1.365661 0 -0.698243 0 2.325447 0 0 -0.726243 0 2.31041 0 0 -0.350849 -0.678043 0 2.335206 0
|
| 130 |
+
O O81 1 0.15416644 0.17421607 0.95056238 1 0 -0.765036 0 2.072661 0 -1.365624 0 -0.698297 0 2.325375 0 0 -0.726295 0 2.310326 0 0 -0.350807 -0.678115 0 2.335154 0
|
| 131 |
+
O O82 1 0.65417329 0.17422778 0.54943291 1 0 -0.765075 0 2.072859 0 -1.365737 0 -0.69833 0 2.32561 0 0 -0.726332 0 2.310565 0 0 -0.350857 -0.678132 0 2.335355 0
|
| 132 |
+
O O83 1 0.84583363 0.82578297 0.04943580 1 0 -0.76501 0 2.072632 0 -1.365519 0 -0.698273 0 2.325359 0 0 -0.726272 0 2.310309 0 0 -0.350785 -0.678081 0 2.335113 0
|
| 133 |
+
O O84 1 0.13271419 0.28372601 0.42266145 1 0 -0.885073 0 1.821268 0 -1.29807 0 -0.83994 0 2.016679 0 0 -0.865034 0 1.984082 0 0 -0.628683 -0.821638 0 2.039474 0
|
| 134 |
+
O O85 1 0.36729020 0.71627682 0.92266153 1 0 -0.884946 0 1.821431 0 -1.29813 0 -0.839803 0 2.016827 0 0 -0.864896 0 1.984235 0 0 -0.628671 -0.821495 0 2.0396 0
|
| 135 |
+
O O86 1 0.86728375 0.71627079 0.57733724 1 0 -0.885155 0 1.821326 0 -1.298148 0 -0.840023 0 2.016658 0 0 -0.865125 0 1.984076 0 0 -0.628726 -0.821718 0 2.039451 0
|
| 136 |
+
O O87 1 0.63271093 0.28372334 0.07733768 1 0 -0.884973 0 1.821315 0 -1.298104 0 -0.839832 0 2.016745 0 0 -0.864925 0 1.98415 0 0 -0.628688 -0.821519 0 2.039512 0
|
| 137 |
+
O O88 1 0.08016694 0.89001532 0.39265456 1 0 -0.654739 0 1.911896 0 -1.359233 0 -0.597066 0 2.136718 0 0 -0.617516 0 2.11887 0 0 -0.325172 -0.582786 0 2.148923 0
|
| 138 |
+
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
|
| 139 |
+
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
|
| 140 |
+
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
|
| 141 |
+
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
|
| 142 |
+
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
|
| 143 |
+
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
|
| 144 |
+
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
|
| 145 |
+
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
|
| 146 |
+
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
|
| 147 |
+
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
|
| 148 |
+
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
|
| 149 |
+
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
|
| 150 |
+
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
|
| 151 |
+
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
|
| 152 |
+
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
|
| 153 |
+
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
|
| 154 |
+
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
|
| 155 |
+
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
|
| 156 |
+
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
|
qmof_database/relaxed_structures/qmof-2d2b8f2.cif
ADDED
|
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn4H40C62O13
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 21.64081437
|
| 5 |
+
_cell_length_b 21.64078806
|
| 6 |
+
_cell_length_c 34.51555862
|
| 7 |
+
_cell_angle_alpha 90.00003938
|
| 8 |
+
_cell_angle_beta 89.99979992
|
| 9 |
+
_cell_angle_gamma 89.99997326
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn4H40C62O13
|
| 12 |
+
_chemical_formula_sum 'Zn8 H80 C124 O26'
|
| 13 |
+
_cell_volume 16164.47404291
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Zn Zn0 1 0.55230432 0.55230510 0.03285079 1 1.308475 0 0.668688 0.96171 0 2.385314 0
|
| 35 |
+
Zn Zn1 1 0.44769567 0.55230009 0.96714724 1 1.308723 0 0.668645 0.961657 0 2.38545 0
|
| 36 |
+
Zn Zn2 1 0.44769506 0.44769849 0.03285175 1 1.308684 0 0.668657 0.961713 0 2.385325 0
|
| 37 |
+
Zn Zn3 1 0.55230451 0.44769482 0.96714942 1 1.308506 0 0.668669 0.961698 0 2.385282 0
|
| 38 |
+
Zn Zn4 1 0.44769801 0.44769734 0.46714749 1 1.308785 0 0.668638 0.961666 0 2.385338 0
|
| 39 |
+
Zn Zn5 1 0.44769411 0.55230355 0.53285034 1 1.308495 0 0.668662 0.961655 0 2.385427 0
|
| 40 |
+
Zn Zn6 1 0.55230542 0.55230534 0.46714942 1 1.308461 0 0.668678 0.961684 0 2.38525 0
|
| 41 |
+
Zn Zn7 1 0.55230156 0.44769366 0.53285049 1 1.308743 0 0.668679 0.961717 0 2.385282 0
|
| 42 |
+
H H8 1 0.25678632 0.43031008 0.04429636 1 0.104882 0 0.107308 0.112282 0 0.993012 0
|
| 43 |
+
H H9 1 0.14163677 0.43006982 0.04442077 1 0.064296 0 0.101703 0.101059 0 1.001085 0
|
| 44 |
+
H H10 1 0.25678606 0.56968951 0.95570392 1 0.10487 0 0.107301 0.112292 0 0.993046 0
|
| 45 |
+
H H11 1 0.14163605 0.56993121 0.95557946 1 0.064649 0 0.101713 0.101112 0 1.001082 0
|
| 46 |
+
H H12 1 0.05714438 0.50011353 0.93761547 1 0.060814 0 0.102231 0.101679 0 1.000098 0
|
| 47 |
+
H H13 1 0.05714358 0.49988755 0.06238524 1 0.060843 0 0.102206 0.101598 0 1.000077 0
|
| 48 |
+
H H14 1 0.74321299 0.56968798 0.04429672 1 0.104727 0 0.107316 0.112321 0 0.99304 0
|
| 49 |
+
H H15 1 0.85836254 0.56992962 0.04442089 1 0.064314 0 0.101699 0.101082 0 1.001099 0
|
| 50 |
+
H H16 1 0.74321326 0.43031093 0.95570335 1 0.104867 0 0.107309 0.112295 0 0.993006 0
|
| 51 |
+
H H17 1 0.85836281 0.43006969 0.95557894 1 0.064293 0 0.101692 0.101054 0 1.001102 0
|
| 52 |
+
H H18 1 0.94285378 0.50010961 0.06238514 1 0.060875 0 0.102243 0.101658 0 1.000138 0
|
| 53 |
+
H H19 1 0.94285458 0.49989013 0.93761537 1 0.060846 0 0.102241 0.101664 0 1.000093 0
|
| 54 |
+
H H20 1 0.56939253 0.56938818 0.15105920 1 0.095401 0 0.102568 0.107606 0 1.038152 0
|
| 55 |
+
H H21 1 0.43061082 0.43061508 0.15105845 1 0.095132 0 0.102624 0.107728 0 1.038046 0
|
| 56 |
+
H H22 1 0.43061442 0.43061103 0.34894168 1 0.095203 0 0.102605 0.107693 0 1.038072 0
|
| 57 |
+
H H23 1 0.56938736 0.56939245 0.34894098 1 0.095406 0 0.102575 0.107629 0 1.03815 0
|
| 58 |
+
H H24 1 0.43061023 0.56938351 0.84894173 1 0.095148 0 0.102632 0.10775 0 1.038036 0
|
| 59 |
+
H H25 1 0.56939293 0.43061127 0.84894097 1 0.095374 0 0.102577 0.107611 0 1.038171 0
|
| 60 |
+
H H26 1 0.56938701 0.43060885 0.65105832 1 0.095376 0 0.102564 0.107678 0 1.038057 0
|
| 61 |
+
H H27 1 0.43061309 0.56939033 0.65105908 1 0.095178 0 0.10259 0.107683 0 1.038069 0
|
| 62 |
+
H H28 1 0.42937922 0.25679510 0.04371407 1 0.097464 0 0.107037 0.112124 0 0.99355 0
|
| 63 |
+
H H29 1 0.42919210 0.14164634 0.04386529 1 0.064596 0 0.10176 0.101315 0 1.001392 0
|
| 64 |
+
H H30 1 0.57061952 0.25679557 0.95628469 1 0.097477 0 0.107019 0.112095 0 0.993521 0
|
| 65 |
+
H H31 1 0.57080808 0.14164727 0.95613546 1 0.064625 0 0.101786 0.10136 0 1.001353 0
|
| 66 |
+
H H32 1 0.59952871 0.05714897 0.99993711 1 0.065153 0 0.10247 0.102144 0 0.999363 0
|
| 67 |
+
H H33 1 0.40047105 0.05714893 0.00006331 1 0.065244 0 0.102471 0.102147 0 0.999304 0
|
| 68 |
+
H H34 1 0.42937888 0.74320303 0.95628553 1 0.097418 0 0.107024 0.112103 0 0.993567 0
|
| 69 |
+
H H35 1 0.42919078 0.85835225 0.95613490 1 0.064588 0 0.101749 0.101289 0 1.001342 0
|
| 70 |
+
H H36 1 0.57061871 0.74320249 0.04371431 1 0.097497 0 0.10703 0.112115 0 0.993525 0
|
| 71 |
+
H H37 1 0.57080722 0.85835080 0.04386442 1 0.064694 0 0.101767 0.101315 0 1.001364 0
|
| 72 |
+
H H38 1 0.40047130 0.94284921 0.99993693 1 0.065273 0 0.102473 0.102163 0 0.999374 0
|
| 73 |
+
H H39 1 0.59952851 0.94284861 0.00006300 1 0.065151 0 0.102467 0.102167 0 0.99936 0
|
| 74 |
+
H H40 1 0.56969015 0.74321335 0.45570330 1 0.104843 0 0.107317 0.112303 0 0.993001 0
|
| 75 |
+
H H41 1 0.56993133 0.85836304 0.45557816 1 0.064269 0 0.101725 0.101109 0 1.001134 0
|
| 76 |
+
H H42 1 0.43031160 0.74321435 0.54429596 1 0.1049 0 0.107303 0.1123 0 0.993043 0
|
| 77 |
+
H H43 1 0.43006990 0.85836404 0.54441970 1 0.064314 0 0.10172 0.101078 0 1.001082 0
|
| 78 |
+
H H44 1 0.49988929 0.94285449 0.56238401 1 0.060875 0 0.10224 0.101644 0 1.000084 0
|
| 79 |
+
H H45 1 0.50010959 0.94285488 0.43761419 1 0.060786 0 0.102213 0.101622 0 1.000133 0
|
| 80 |
+
H H46 1 0.43031011 0.25678655 0.45570393 1 0.104878 0 0.107307 0.112287 0 0.993022 0
|
| 81 |
+
H H47 1 0.43006847 0.14163686 0.45557932 1 0.064261 0 0.101722 0.101132 0 1.001104 0
|
| 82 |
+
H H48 1 0.56968863 0.25678564 0.54429629 1 0.104906 0 0.107333 0.112343 0 0.992988 0
|
| 83 |
+
H H49 1 0.56992987 0.14163595 0.54442055 1 0.064315 0 0.101731 0.101092 0 1.001064 0
|
| 84 |
+
H H50 1 0.49988661 0.05714545 0.43761429 1 0.060796 0 0.102217 0.101633 0 1.000095 0
|
| 85 |
+
H H51 1 0.50011130 0.05714460 0.56238410 1 0.060888 0 0.102237 0.101668 0 1.000093 0
|
| 86 |
+
H H52 1 0.74320261 0.57061932 0.45628571 1 0.097481 0 0.107013 0.112083 0 0.993547 0
|
| 87 |
+
H H53 1 0.85835123 0.57080782 0.45613522 1 0.064659 0 0.10177 0.101336 0 1.001339 0
|
| 88 |
+
H H54 1 0.74320378 0.42938005 0.54371495 1 0.09744 0 0.107007 0.112041 0 0.99358 0
|
| 89 |
+
H H55 1 0.85835240 0.42919195 0.54386548 1 0.064609 0 0.101742 0.101272 0 1.001417 0
|
| 90 |
+
H H56 1 0.94284889 0.40047114 0.50006310 1 0.065252 0 0.102463 0.102152 0 0.999366 0
|
| 91 |
+
H H57 1 0.94284838 0.59952859 0.49993741 1 0.065144 0 0.102475 0.102179 0 0.999383 0
|
| 92 |
+
H H58 1 0.25679414 0.57061994 0.54371522 1 0.09746 0 0.10703 0.112085 0 0.993539 0
|
| 93 |
+
H H59 1 0.14164598 0.57080804 0.54386484 1 0.064587 0 0.101759 0.101271 0 1.001383 0
|
| 94 |
+
H H60 1 0.25679534 0.42938012 0.45628563 1 0.097477 0 0.107019 0.112097 0 0.99355 0
|
| 95 |
+
H H61 1 0.14164672 0.42919254 0.45613481 1 0.064609 0 0.101773 0.101345 0 1.001402 0
|
| 96 |
+
H H62 1 0.05714881 0.59952880 0.50006325 1 0.065231 0 0.102474 0.102166 0 0.999368 0
|
| 97 |
+
H H63 1 0.05714886 0.40047135 0.49993688 1 0.065232 0 0.102476 0.102152 0 0.999361 0
|
| 98 |
+
H H64 1 0.61547959 0.67314833 0.28308775 1 0.042129 0 0.093634 0.125023 0 0.995678 0
|
| 99 |
+
H H65 1 0.62160865 0.62142380 0.32249257 1 0.064149 0 0.093336 0.12841 0 1.022408 0
|
| 100 |
+
H H66 1 0.67313963 0.61562037 0.28297381 1 0.042616 0 0.093738 0.12514 0 0.995632 0
|
| 101 |
+
H H67 1 0.67314721 0.61547986 0.21691259 1 0.042109 0 0.093634 0.125019 0 0.995673 0
|
| 102 |
+
H H68 1 0.62142329 0.62160902 0.17750752 1 0.064151 0 0.09333 0.128403 0 1.022422 0
|
| 103 |
+
H H69 1 0.61561979 0.67313997 0.21702624 1 0.042595 0 0.093729 0.125111 0 0.995654 0
|
| 104 |
+
H H70 1 0.38451932 0.32685323 0.28308735 1 0.042172 0 0.093635 0.125015 0 0.995657 0
|
| 105 |
+
H H71 1 0.37839004 0.37857595 0.32249249 1 0.064158 0 0.093335 0.128405 0 1.022408 0
|
| 106 |
+
H H72 1 0.32685974 0.38437933 0.28297414 1 0.042603 0 0.093718 0.12509 0 0.995684 0
|
| 107 |
+
H H73 1 0.32685253 0.38451977 0.21691292 1 0.04215 0 0.093629 0.125024 0 0.995668 0
|
| 108 |
+
H H74 1 0.37857574 0.37839057 0.17750773 1 0.064171 0 0.093349 0.128438 0 1.02238 0
|
| 109 |
+
H H75 1 0.38437857 0.32686012 0.21702641 1 0.042605 0 0.093729 0.125127 0 0.995647 0
|
| 110 |
+
H H76 1 0.38451896 0.67314584 0.71691294 1 0.04215 0 0.093653 0.125042 0 0.995636 0
|
| 111 |
+
H H77 1 0.37838992 0.62142266 0.67750809 1 0.064173 0 0.093338 0.128398 0 1.022432 0
|
| 112 |
+
H H78 1 0.32685894 0.61561976 0.71702656 1 0.042563 0 0.093702 0.125075 0 0.995699 0
|
| 113 |
+
H H79 1 0.32685229 0.61547886 0.78308749 1 0.04208 0 0.093619 0.125006 0 0.995705 0
|
| 114 |
+
H H80 1 0.37857481 0.62160804 0.82249285 1 0.064129 0 0.093352 0.128462 0 1.022327 0
|
| 115 |
+
H H81 1 0.38437876 0.67313803 0.78297416 1 0.042664 0 0.093713 0.125097 0 0.995734 0
|
| 116 |
+
H H82 1 0.61547892 0.32685156 0.71691290 1 0.04205 0 0.093604 0.124968 0 0.995728 0
|
| 117 |
+
H H83 1 0.62160818 0.37857516 0.67750749 1 0.064135 0 0.093345 0.128404 0 1.022383 0
|
| 118 |
+
H H84 1 0.67313940 0.38437811 0.71702613 1 0.042619 0 0.093715 0.125116 0 0.995712 0
|
| 119 |
+
H H85 1 0.67314707 0.38451862 0.78308764 1 0.04218 0 0.093654 0.12506 0 0.995657 0
|
| 120 |
+
H H86 1 0.62142294 0.37838948 0.82249254 1 0.064156 0 0.093358 0.128427 0 1.022443 0
|
| 121 |
+
H H87 1 0.61562014 0.32685853 0.78297383 1 0.042551 0 0.093712 0.125113 0 0.995713 0
|
| 122 |
+
C C88 1 0.49999535 0.66729351 0.00000105 1 1.58724 0 0.225521 0.605265 0 4.171505 0
|
| 123 |
+
C C89 1 0.33269576 0.50000028 0.99999891 1 1.587071 0 0.225866 0.605447 0 4.172067 0
|
| 124 |
+
C C90 1 0.50000203 0.50000207 0.10490414 1 1.563673 0 0.2281 0.608082 0 4.15755 0
|
| 125 |
+
C C91 1 0.49999634 0.33270458 0.99999841 1 1.587258 0 0.225507 0.605238 0 4.171616 0
|
| 126 |
+
C C92 1 0.66730518 0.49999920 0.00000054 1 1.587036 0 0.22588 0.605375 0 4.172059 0
|
| 127 |
+
C C93 1 0.50000168 0.50000065 0.89509589 1 1.563678 0 0.227917 0.607879 0 4.157183 0
|
| 128 |
+
C C94 1 0.33270501 0.49999678 0.50000179 1 1.587362 0 0.225585 0.6053 0 4.171609 0
|
| 129 |
+
C C95 1 0.50000135 0.66730441 0.49999933 1 1.587071 0 0.225854 0.605331 0 4.17226 0
|
| 130 |
+
C C96 1 0.50000030 0.49999991 0.39509587 1 1.56365 0 0.227907 0.607856 0 4.15715 0
|
| 131 |
+
C C97 1 0.66729454 0.49999624 0.49999969 1 1.587233 0 0.225521 0.605223 0 4.171517 0
|
| 132 |
+
C C98 1 0.50000051 0.33269553 0.50000070 1 1.587056 0 0.225909 0.605508 0 4.17206 0
|
| 133 |
+
C C99 1 0.50000018 0.49999957 0.60490358 1 1.563648 0 0.228046 0.60815 0 4.157398 0
|
| 134 |
+
C C100 1 0.26378846 0.50000030 0.99999957 1 0.043022 0 -0.022487 -0.049445 0 3.985945 0
|
| 135 |
+
C C101 1 0.23107431 0.46096885 0.02514068 1 -0.073988 0 -0.082423 -0.082186 0 3.984687 0
|
| 136 |
+
C C102 1 0.16682672 0.46124196 0.02524360 1 -0.085057 0 -0.09165 -0.139045 0 3.989941 0
|
| 137 |
+
C C103 1 0.23107441 0.53903261 0.97485907 1 -0.074009 0 -0.08251 -0.082307 0 3.98468 0
|
| 138 |
+
C C104 1 0.16682545 0.53875953 0.97475715 1 -0.085412 0 -0.091624 -0.139108 0 3.989899 0
|
| 139 |
+
C C105 1 0.13362471 0.50000024 0.00000054 1 0.078144 0 -0.001771 0.080486 0 4.00264 0
|
| 140 |
+
C C106 1 0.06545121 0.50000026 0.00000062 1 -0.080259 0 -0.008739 0.062908 0 4.014785 0
|
| 141 |
+
C C107 1 0.03213970 0.50036354 0.96505732 1 -0.122251 0 -0.091594 -0.128162 0 4.002696 0
|
| 142 |
+
C C108 1 0.03213906 0.49963708 0.03494344 1 -0.121097 0 -0.091626 -0.128137 0 4.002679 0
|
| 143 |
+
C C109 1 0.73621063 0.49999872 0.00000075 1 0.042992 0 -0.022516 -0.049351 0 3.986041 0
|
| 144 |
+
C C110 1 0.76892419 0.53903057 0.02514156 1 -0.073906 0 -0.082398 -0.08221 0 3.984652 0
|
| 145 |
+
C C111 1 0.83317316 0.53875793 0.02524347 1 -0.085025 0 -0.091689 -0.139242 0 3.989967 0
|
| 146 |
+
C C112 1 0.76892480 0.46096786 0.97485962 1 -0.074011 0 -0.082471 -0.082286 0 3.984726 0
|
| 147 |
+
C C113 1 0.83317285 0.46124094 0.97475670 1 -0.085053 0 -0.091666 -0.139139 0 3.989953 0
|
| 148 |
+
C C114 1 0.86637393 0.49999915 0.00000003 1 0.078143 0 -0.001741 0.080673 0 4.002497 0
|
| 149 |
+
C C115 1 0.93454743 0.49999960 0.00000024 1 -0.080184 0 -0.008783 0.062909 0 4.014796 0
|
| 150 |
+
C C116 1 0.96785893 0.50036142 0.03494358 1 0.056407 0 -0.091593 -0.128236 0 4.002776 0
|
| 151 |
+
C C117 1 0.96785957 0.49963876 0.96505716 1 0.056504 0 -0.091615 -0.128279 0 4.002811 0
|
| 152 |
+
C C118 1 0.53961403 0.53961248 0.16817180 1 0.004708 0 -0.08733 -0.142403 0 3.951517 0
|
| 153 |
+
C C119 1 0.54077746 0.54078113 0.20879493 1 -0.028543 0 -0.006709 0.026103 0 4.005847 0
|
| 154 |
+
C C120 1 0.58153741 0.58154397 0.22999432 1 -0.122562 0 -0.010661 0.057802 0 3.920232 0
|
| 155 |
+
C C121 1 0.46038829 0.46038941 0.16817158 1 0.005015 0 -0.087445 -0.142607 0 3.951513 0
|
| 156 |
+
C C122 1 0.45922279 0.45922034 0.20879442 1 -0.028904 0 -0.006657 0.026163 0 4.00573 0
|
| 157 |
+
C C123 1 0.41846226 0.41845753 0.22999475 1 -0.122191 0 -0.010674 0.05779 0 3.920165 0
|
| 158 |
+
C C124 1 0.46038783 0.46038950 0.33182821 1 0.004914 0 -0.08743 -0.142549 0 3.951633 0
|
| 159 |
+
C C125 1 0.45921886 0.45922409 0.29120566 1 -0.028554 0 -0.006668 0.026143 0 4.005721 0
|
| 160 |
+
C C126 1 0.41845660 0.41846309 0.27000569 1 0.06529 0 -0.010609 0.057907 0 3.92024 0
|
| 161 |
+
C C127 1 0.53961265 0.53961395 0.33182843 1 0.004669 0 -0.087226 -0.142284 0 3.951459 0
|
| 162 |
+
C C128 1 0.54078047 0.54077794 0.29120530 1 -0.028923 0 -0.006708 0.026103 0 4.005872 0
|
| 163 |
+
C C129 1 0.58154285 0.58153845 0.27000584 1 0.065658 0 -0.010647 0.057873 0 3.920282 0
|
| 164 |
+
C C130 1 0.50000099 0.50000070 0.14815333 1 -0.056993 0 -0.026839 -0.040102 0 4.039841 0
|
| 165 |
+
C C131 1 0.50000030 0.50000075 0.22945956 1 -0.075798 0 0.000565 -0.002985 0 3.950348 0
|
| 166 |
+
C C132 1 0.49999996 0.50000081 0.35184639 1 -0.056953 0 -0.02676 -0.040069 0 4.039539 0
|
| 167 |
+
C C133 1 0.49999972 0.50000077 0.27054074 1 0.087148 0 0.000823 -0.00276 0 3.950255 0
|
| 168 |
+
C C134 1 0.46038920 0.53961055 0.83182825 1 0.005022 0 -0.087485 -0.142693 0 3.95167 0
|
| 169 |
+
C C135 1 0.45922253 0.54077823 0.79120570 1 -0.028929 0 -0.006594 0.026347 0 4.005677 0
|
| 170 |
+
C C136 1 0.41846164 0.58154061 0.77000604 1 0.065674 0 -0.010658 0.057733 0 3.920118 0
|
| 171 |
+
C C137 1 0.53961405 0.46038606 0.83182814 1 0.004727 0 -0.087202 -0.142213 0 3.951432 0
|
| 172 |
+
C C138 1 0.54077771 0.45921741 0.79120501 1 -0.028539 0 -0.006776 0.025982 0 4.005844 0
|
| 173 |
+
C C139 1 0.58153780 0.41845501 0.77000524 1 -0.122597 0 -0.010605 0.057933 0 3.920268 0
|
| 174 |
+
C C140 1 0.53961174 0.46038689 0.66817093 1 0.004657 0 -0.087335 -0.142592 0 3.95148 0
|
| 175 |
+
C C141 1 0.54078025 0.45922199 0.70879406 1 -0.028899 0 -0.006703 0.026116 0 4.005749 0
|
| 176 |
+
C C142 1 0.58154253 0.41846100 0.72999372 1 0.065659 0 -0.010598 0.057945 0 3.920206 0
|
| 177 |
+
C C143 1 0.46038827 0.53961185 0.66817162 1 0.004905 0 -0.087411 -0.142585 0 3.951478 0
|
| 178 |
+
C C144 1 0.45921907 0.54077587 0.70879446 1 -0.028544 0 -0.006691 0.026118 0 4.005746 0
|
| 179 |
+
C C145 1 0.41845621 0.58153550 0.72999481 1 -0.122531 0 -0.010626 0.057895 0 3.920054 0
|
| 180 |
+
C C146 1 0.50000180 0.49999924 0.85184641 1 -0.057038 0 -0.026781 -0.040077 0 4.039529 0
|
| 181 |
+
C C147 1 0.49999972 0.49999781 0.77054047 1 -0.075791 0 0.000562 -0.003072 0 3.950398 0
|
| 182 |
+
C C148 1 0.50000006 0.50000005 0.64815306 1 -0.056932 0 -0.026706 -0.039894 0 4.039527 0
|
| 183 |
+
C C149 1 0.49999937 0.49999825 0.72945929 1 0.087154 0 0.000692 -0.002838 0 3.950339 0
|
| 184 |
+
C C150 1 0.49999867 0.26379859 0.99999984 1 0.006657 0 -0.023625 -0.050916 0 3.986522 0
|
| 185 |
+
C C151 1 0.45992203 0.23107929 0.02448676 1 -0.04837 0 -0.081141 -0.08093 0 3.984013 0
|
| 186 |
+
C C152 1 0.45976032 0.16682840 0.02430915 1 -0.073947 0 -0.091724 -0.139468 0 3.99121 0
|
| 187 |
+
C C153 1 0.54007718 0.23107979 0.97551344 1 -0.048393 0 -0.081035 -0.080746 0 3.983922 0
|
| 188 |
+
C C154 1 0.54024031 0.16682936 0.97569219 1 -0.073911 0 -0.091826 -0.139641 0 3.991284 0
|
| 189 |
+
C C155 1 0.50000056 0.13361239 0.00000064 1 0.056399 0 -0.002461 0.079749 0 4.003412 0
|
| 190 |
+
C C156 1 0.50000011 0.06543142 0.00000034 1 -0.099616 0 -0.008662 0.063685 0 4.013251 0
|
| 191 |
+
C C157 1 0.55575494 0.03214158 0.99977461 1 -0.116509 0 -0.091812 -0.12881 0 4.000055 0
|
| 192 |
+
C C158 1 0.44424529 0.03214198 0.00022580 1 -0.11661 0 -0.091789 -0.128803 0 4.000083 0
|
| 193 |
+
C C159 1 0.49999856 0.73620005 0.99999936 1 0.006638 0 -0.023627 -0.050973 0 3.986534 0
|
| 194 |
+
C C160 1 0.45992157 0.76891882 0.97551248 1 -0.048435 0 -0.081095 -0.080838 0 3.983924 0
|
| 195 |
+
C C161 1 0.45975936 0.83316972 0.97569068 1 -0.073908 0 -0.091705 -0.139391 0 3.990966 0
|
| 196 |
+
C C162 1 0.54007693 0.76891874 0.02448563 1 -0.048411 0 -0.081021 -0.080789 0 3.983976 0
|
| 197 |
+
C C163 1 0.54024004 0.83316871 0.02430718 1 -0.073883 0 -0.091785 -0.139457 0 3.991156 0
|
| 198 |
+
C C164 1 0.49999992 0.86638570 0.99999939 1 0.056377 0 -0.002457 0.079665 0 4.003186 0
|
| 199 |
+
C C165 1 0.49999944 0.93456621 0.99999969 1 -0.098442 0 -0.008666 0.063662 0 4.012898 0
|
| 200 |
+
C C166 1 0.44424506 0.96785614 0.99977436 1 0.060926 0 -0.091829 -0.128893 0 4.000159 0
|
| 201 |
+
C C167 1 0.55575474 0.96785557 0.00022530 1 0.061049 0 -0.091849 -0.128938 0 4.000013 0
|
| 202 |
+
C C168 1 0.50000134 0.73621133 0.50000050 1 0.043046 0 -0.022525 -0.049401 0 3.985945 0
|
| 203 |
+
C C169 1 0.53903274 0.76892546 0.47485905 1 -0.074023 0 -0.082454 -0.082243 0 3.984667 0
|
| 204 |
+
C C170 1 0.53875963 0.83317312 0.47475592 1 -0.085095 0 -0.091701 -0.139213 0 3.990054 0
|
| 205 |
+
C C171 1 0.46096900 0.76892551 0.52514081 1 -0.074012 0 -0.082431 -0.082253 0 3.984643 0
|
| 206 |
+
C C172 1 0.46124161 0.83317455 0.52524309 1 -0.08505 0 -0.091663 -0.13909 0 3.989878 0
|
| 207 |
+
C C173 1 0.50000038 0.86637434 0.49999908 1 0.078152 0 -0.001772 0.080552 0 4.002571 0
|
| 208 |
+
C C174 1 0.49999991 0.93454792 0.49999909 1 -0.080246 0 -0.008784 0.062914 0 4.014731 0
|
| 209 |
+
C C175 1 0.49963798 0.96785911 0.53494218 1 0.056465 0 -0.091546 -0.128086 0 4.002678 0
|
| 210 |
+
C C176 1 0.50036135 0.96785953 0.46505573 1 0.056569 0 -0.091602 -0.128214 0 4.002729 0
|
| 211 |
+
C C177 1 0.49999960 0.26378815 0.49999924 1 0.043014 0 -0.022517 -0.049448 0 3.985952 0
|
| 212 |
+
C C178 1 0.46096741 0.23107492 0.47485902 1 -0.074047 0 -0.082442 -0.082214 0 3.98467 0
|
| 213 |
+
C C179 1 0.46124006 0.16682587 0.47475615 1 -0.085073 0 -0.091696 -0.139226 0 3.989934 0
|
| 214 |
+
C C180 1 0.53903088 0.23107354 0.52514061 1 -0.073963 0 -0.08247 -0.082314 0 3.984645 0
|
| 215 |
+
C C181 1 0.53875780 0.16682542 0.52524286 1 -0.085273 0 -0.091668 -0.139097 0 3.989859 0
|
| 216 |
+
C C182 1 0.49999917 0.13362468 0.49999950 1 0.078353 0 -0.001753 0.08061 0 4.002484 0
|
| 217 |
+
C C183 1 0.49999872 0.06545156 0.49999920 1 -0.080272 0 -0.008768 0.062896 0 4.01473 0
|
| 218 |
+
C C184 1 0.49963609 0.03213991 0.46505611 1 -0.121096 0 -0.091563 -0.128134 0 4.002668 0
|
| 219 |
+
C C185 1 0.50036184 0.03213949 0.53494227 1 -0.122289 0 -0.091695 -0.128368 0 4.002803 0
|
| 220 |
+
C C186 1 0.73620091 0.49999992 0.50000077 1 0.006642 0 -0.023642 -0.051 0 3.986627 0
|
| 221 |
+
C C187 1 0.76891878 0.54007746 0.47551411 1 -0.048428 0 -0.081037 -0.080758 0 3.984038 0
|
| 222 |
+
C C188 1 0.83316914 0.54024056 0.47569222 1 -0.073889 0 -0.091715 -0.139441 0 3.991128 0
|
| 223 |
+
C C189 1 0.76891959 0.45992282 0.52448794 1 -0.048425 0 -0.081044 -0.080705 0 3.983995 0
|
| 224 |
+
C C190 1 0.83316994 0.45975969 0.52430911 1 -0.073926 0 -0.091722 -0.139401 0 3.991234 0
|
| 225 |
+
C C191 1 0.86638548 0.50000035 0.50000063 1 0.056384 0 -0.002477 0.079632 0 4.003278 0
|
| 226 |
+
C C192 1 0.93456637 0.49999987 0.50000026 1 -0.098443 0 -0.008631 0.063671 0 4.012959 0
|
| 227 |
+
C C193 1 0.96785580 0.44424496 0.50022533 1 0.060968 0 -0.091842 -0.128914 0 4.000034 0
|
| 228 |
+
C C194 1 0.96785531 0.55575476 0.49977483 1 0.061068 0 -0.091832 -0.128857 0 3.999999 0
|
| 229 |
+
C C195 1 0.26379771 0.49999956 0.50000071 1 0.006671 0 -0.02361 -0.050887 0 3.986411 0
|
| 230 |
+
C C196 1 0.23107844 0.54007761 0.52448681 1 -0.04835 0 -0.08107 -0.080811 0 3.98387 0
|
| 231 |
+
C C197 1 0.16682809 0.54024028 0.52430841 1 -0.073947 0 -0.091754 -0.139397 0 3.991097 0
|
| 232 |
+
C C198 1 0.23107860 0.45992200 0.47551352 1 -0.048347 0 -0.081112 -0.080861 0 3.983977 0
|
| 233 |
+
C C199 1 0.16682824 0.45976028 0.47569119 1 -0.074008 0 -0.091765 -0.139579 0 3.991226 0
|
| 234 |
+
C C200 1 0.13361176 0.50000052 0.49999969 1 0.056447 0 -0.00248 0.079668 0 4.003379 0
|
| 235 |
+
C C201 1 0.06543087 0.50000007 0.50000006 1 -0.09993 0 -0.008644 0.063767 0 4.013225 0
|
| 236 |
+
C C202 1 0.03214283 0.55575544 0.50022580 1 -0.116455 0 -0.091877 -0.128968 0 4.000042 0
|
| 237 |
+
C C203 1 0.03214332 0.44424472 0.49977467 1 -0.116481 0 -0.091834 -0.128846 0 4.00002 0
|
| 238 |
+
C C204 1 0.62473893 0.62472541 0.29097547 1 -0.101715 0 -0.235577 -0.394555 0 3.985994 0
|
| 239 |
+
C C205 1 0.62472484 0.62473969 0.20902461 1 -0.101721 0 -0.235561 -0.394484 0 3.985985 0
|
| 240 |
+
C C206 1 0.37526086 0.37527568 0.29097540 1 -0.10171 0 -0.235564 -0.39448 0 3.985937 0
|
| 241 |
+
C C207 1 0.37527541 0.37526131 0.20902483 1 -0.101742 0 -0.235606 -0.394588 0 3.985853 0
|
| 242 |
+
C C208 1 0.37525964 0.62472385 0.70902461 1 -0.101757 0 -0.235581 -0.394483 0 3.985823 0
|
| 243 |
+
C C209 1 0.37527466 0.62473730 0.79097577 1 -0.101578 0 -0.235597 -0.394559 0 3.985857 0
|
| 244 |
+
C C210 1 0.62473875 0.37527355 0.70902457 1 -0.101646 0 -0.23555 -0.394479 0 3.986029 0
|
| 245 |
+
C C211 1 0.62472420 0.37525927 0.79097544 1 -0.101732 0 -0.235598 -0.394603 0 3.98609 0
|
| 246 |
+
O O212 1 0.49999908 0.50000071 0.99999989 1 -1.218836 0 -0.572145 -1.026686 0 2.538911 0
|
| 247 |
+
O O213 1 0.53742919 0.64056113 0.02322676 1 -1.187997 0 -0.317748 -0.551022 0 2.339499 0
|
| 248 |
+
O O214 1 0.35943187 0.53729327 0.97668767 1 -1.187751 0 -0.317899 -0.551202 0 2.339775 0
|
| 249 |
+
O O215 1 0.46279277 0.46279686 0.08808682 1 -1.179378 0 -0.317945 -0.549047 0 2.340935 0
|
| 250 |
+
O O216 1 0.46255967 0.64055936 0.97677594 1 -1.188384 0 -0.317738 -0.551022 0 2.339431 0
|
| 251 |
+
O O217 1 0.53721139 0.53720772 0.08808821 1 -1.179622 0 -0.317947 -0.548955 0 2.340959 0
|
| 252 |
+
O O218 1 0.35943085 0.46270443 0.02331006 1 -1.187607 0 -0.317863 -0.551177 0 2.339555 0
|
| 253 |
+
O O219 1 0.46256054 0.35943876 0.02322446 1 -1.188279 0 -0.317729 -0.551031 0 2.339421 0
|
| 254 |
+
O O220 1 0.64057011 0.46270165 0.97669053 1 -1.187643 0 -0.317878 -0.55119 0 2.339542 0
|
| 255 |
+
O O221 1 0.53742984 0.35943741 0.97677319 1 -1.188047 0 -0.317702 -0.55098 0 2.339553 0
|
| 256 |
+
O O222 1 0.64056859 0.53729453 0.02331064 1 -1.187641 0 -0.317853 -0.551121 0 2.339625 0
|
| 257 |
+
O O223 1 0.46279461 0.53720587 0.91191271 1 -1.17943 0 -0.317893 -0.548948 0 2.340985 0
|
| 258 |
+
O O224 1 0.53721189 0.46279313 0.91191203 1 -1.179581 0 -0.31797 -0.548977 0 2.340902 0
|
| 259 |
+
O O225 1 0.49999908 0.49999997 0.49999987 1 -1.218848 0 -0.572114 -1.026608 0 2.538876 0
|
| 260 |
+
O O226 1 0.35943883 0.46256513 0.47677484 1 -1.188436 0 -0.317732 -0.551039 0 2.339525 0
|
| 261 |
+
O O227 1 0.46270372 0.64056927 0.52331001 1 -1.187616 0 -0.317862 -0.55113 0 2.33957 0
|
| 262 |
+
O O228 1 0.53720725 0.53720974 0.41191203 1 -1.17952 0 -0.317977 -0.548981 0 2.340852 0
|
| 263 |
+
O O229 1 0.35943776 0.53742934 0.52322840 1 -1.188047 0 -0.317747 -0.550998 0 2.339578 0
|
| 264 |
+
O O230 1 0.46279510 0.46279241 0.41191296 1 -1.179453 0 -0.317904 -0.548956 0 2.340989 0
|
| 265 |
+
O O231 1 0.53729762 0.64057062 0.47669008 1 -1.187689 0 -0.317841 -0.5511 0 2.339773 0
|
| 266 |
+
O O232 1 0.64056132 0.53742832 0.47677223 1 -1.188034 0 -0.317768 -0.551061 0 2.339489 0
|
| 267 |
+
O O233 1 0.53729617 0.35942838 0.52331045 1 -1.187675 0 -0.317867 -0.551167 0 2.339801 0
|
| 268 |
+
O O234 1 0.64056120 0.46256601 0.52322691 1 -1.18835 0 -0.317699 -0.550933 0 2.339434 0
|
| 269 |
+
O O235 1 0.46270437 0.35943207 0.47668952 1 -1.187654 0 -0.317876 -0.55122 0 2.339466 0
|
| 270 |
+
O O236 1 0.46279459 0.53721078 0.58808686 1 -1.17949 0 -0.317987 -0.549067 0 2.340831 0
|
| 271 |
+
O O237 1 0.53720355 0.46279065 0.58808647 1 -1.179454 0 -0.317953 -0.549102 0 2.340977 0
|
qmof_database/relaxed_structures/qmof-315acfe.cif
ADDED
|
@@ -0,0 +1,119 @@
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CoH10C4(NCl)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.24309070
|
| 5 |
+
_cell_length_b 10.32388289
|
| 6 |
+
_cell_length_c 11.88775757
|
| 7 |
+
_cell_angle_alpha 89.99846244
|
| 8 |
+
_cell_angle_beta 102.75008179
|
| 9 |
+
_cell_angle_gamma 90.00006975
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CoH10C4(NCl)2
|
| 12 |
+
_chemical_formula_sum 'Co4 H40 C16 N8 Cl8'
|
| 13 |
+
_cell_volume 747.30791540
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_ddec_charge
|
| 28 |
+
_atom_site_hle17_ddec_spin_density
|
| 29 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 30 |
+
_atom_site_hle17_magmom
|
| 31 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 32 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 34 |
+
_atom_site_hse06_10hf_magmom
|
| 35 |
+
_atom_site_hse06_ddec_charge
|
| 36 |
+
_atom_site_hse06_ddec_spin_density
|
| 37 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 38 |
+
_atom_site_hse06_magmom
|
| 39 |
+
_atom_site_pbe_cm5_charge
|
| 40 |
+
_atom_site_pbe_ddec_charge
|
| 41 |
+
_atom_site_pbe_ddec_spin_density
|
| 42 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 43 |
+
_atom_site_pbe_magmom
|
| 44 |
+
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
|
| 45 |
+
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
|
| 46 |
+
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
|
| 47 |
+
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
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
qmof_database/relaxed_structures/qmof-340c4bd.cif
ADDED
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Cu4H6C6N9Cl3O
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.03729285
|
| 5 |
+
_cell_length_b 11.50628616
|
| 6 |
+
_cell_length_c 11.50629515
|
| 7 |
+
_cell_angle_alpha 120.00027109
|
| 8 |
+
_cell_angle_beta 90.00011127
|
| 9 |
+
_cell_angle_gamma 89.99989726
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Cu4H6C6N9Cl3O
|
| 12 |
+
_chemical_formula_sum 'Cu8 H12 C12 N18 Cl6 O2'
|
| 13 |
+
_cell_volume 692.21717211
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_spin_density
|
| 28 |
+
_atom_site_pbe_cm5_charge
|
| 29 |
+
_atom_site_pbe_ddec_charge
|
| 30 |
+
_atom_site_pbe_ddec_spin_density
|
| 31 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 32 |
+
_atom_site_pbe_magmom
|
| 33 |
+
Cu Cu0 1 0.24999926 0.57007616 0.42991907 1 0 0.699887 0.767828 0 2.500974 0
|
| 34 |
+
Cu Cu1 1 0.24999868 0.57007544 0.14015733 1 0 0.699892 0.767886 0 2.500759 0
|
| 35 |
+
Cu Cu2 1 0.25000037 0.85983940 0.42992054 1 0 0.69997 0.767852 0 2.501112 0
|
| 36 |
+
Cu Cu3 1 0.74999933 0.42992365 0.85984300 1 0 0.699943 0.767945 0 2.500967 0
|
| 37 |
+
Cu Cu4 1 0.74999929 0.14016068 0.57008116 1 0 0.699936 0.767827 0 2.501042 0
|
| 38 |
+
Cu Cu5 1 0.75000040 0.42992393 0.57008263 1 0 0.69991 0.767903 0 2.500773 0
|
| 39 |
+
Cu Cu6 1 0.24999960 0.99999426 0.99999757 1 0 0.530257 0.291499 0 2.489051 0
|
| 40 |
+
Cu Cu7 1 0.75000006 0.00000483 0.00000102 1 0 0.530268 0.291517 0 2.489077 0
|
| 41 |
+
H H8 1 0.24999796 0.25168160 0.30963469 1 0 0.129064 0.11451 0 1.007574 0
|
| 42 |
+
H H9 1 0.24999841 0.69036277 0.94205084 1 0 0.12909 0.114608 0 1.007561 0
|
| 43 |
+
H H10 1 0.25000418 0.05794721 0.74831136 1 0 0.129088 0.114654 0 1.007497 0
|
| 44 |
+
H H11 1 0.75000125 0.30963732 0.05795087 1 0 0.129078 0.114594 0 1.007532 0
|
| 45 |
+
H H12 1 0.74999879 0.94204886 0.25168485 1 0 0.129069 0.114634 0 1.007494 0
|
| 46 |
+
H H13 1 0.74999998 0.30963278 0.25168689 1 0 0.129093 0.114688 0 1.007474 0
|
| 47 |
+
H H14 1 0.24999833 0.05794713 0.30963233 1 0 0.1291 0.114678 0 1.007487 0
|
| 48 |
+
H H15 1 0.24999924 0.25168116 0.94205089 1 0 0.129083 0.114618 0 1.007468 0
|
| 49 |
+
H H16 1 0.74999839 0.74831949 0.69037099 1 0 0.129085 0.114653 0 1.007494 0
|
| 50 |
+
H H17 1 0.74999968 0.94205396 0.69036640 1 0 0.12908 0.114676 0 1.007478 0
|
| 51 |
+
H H18 1 0.74999877 0.74831993 0.05795479 1 0 0.12906 0.114513 0 1.00756 0
|
| 52 |
+
H H19 1 0.24999968 0.69036430 0.74831157 1 0 0.129099 0.114673 0 1.007526 0
|
| 53 |
+
C C20 1 0.24999776 0.27930687 0.23252323 1 0 0.140695 0.144244 0 3.937571 0
|
| 54 |
+
C C21 1 0.24999480 0.76747461 0.04678764 1 0 0.140439 0.143714 0 3.938115 0
|
| 55 |
+
C C22 1 0.25000244 0.95321052 0.72068571 1 0 0.140385 0.143575 0 3.938019 0
|
| 56 |
+
C C23 1 0.74999989 0.23252749 0.95321420 1 0 0.140539 0.143881 0 3.937965 0
|
| 57 |
+
C C24 1 0.75000054 0.04678756 0.27931151 1 0 0.140464 0.143741 0 3.938085 0
|
| 58 |
+
C C25 1 0.75000184 0.23252281 0.27931206 1 0 0.14045 0.143708 0 3.938049 0
|
| 59 |
+
C C26 1 0.24999814 0.95321132 0.23252377 1 0 0.14043 0.143671 0 3.938038 0
|
| 60 |
+
C C27 1 0.24999904 0.27930641 0.04678728 1 0 0.140655 0.144147 0 3.937499 0
|
| 61 |
+
C C28 1 0.74999860 0.72069422 0.76748071 1 0 0.140581 0.143916 0 3.937684 0
|
| 62 |
+
C C29 1 0.75000152 0.04678977 0.76747670 1 0 0.140468 0.143674 0 3.938022 0
|
| 63 |
+
C C30 1 0.74999897 0.72069368 0.95321703 1 0 0.140683 0.144161 0 3.937518 0
|
| 64 |
+
C C31 1 0.24999948 0.76747527 0.72068516 1 0 0.140423 0.143622 0 3.938109 0
|
| 65 |
+
N N32 1 0.24999757 0.40693921 0.26208969 1 0 -0.283592 -0.157777 0 3.632145 0
|
| 66 |
+
N N33 1 0.24999837 0.73790754 0.14485271 1 0 -0.28346 -0.157528 0 3.631999 0
|
| 67 |
+
N N34 1 0.25000402 0.85514324 0.59305056 1 0 -0.283364 -0.157295 0 3.631732 0
|
| 68 |
+
N N35 1 0.74999633 0.26209556 0.85514963 1 0 -0.28338 -0.157471 0 3.632185 0
|
| 69 |
+
N N36 1 0.75000061 0.14485384 0.40694529 1 0 -0.283422 -0.157418 0 3.631964 0
|
| 70 |
+
N N37 1 0.75000204 0.26208943 0.40694409 1 0 -0.283417 -0.157484 0 3.631929 0
|
| 71 |
+
N N38 1 0.24999839 0.85514543 0.26209022 1 0 -0.283386 -0.157377 0 3.631898 0
|
| 72 |
+
N N39 1 0.24999899 0.40693892 0.14485199 1 0 -0.283629 -0.157843 0 3.632074 0
|
| 73 |
+
N N40 1 0.74999878 0.59305987 0.73791498 1 0 -0.283617 -0.157776 0 3.632302 0
|
| 74 |
+
N N41 1 0.74999962 0.14485767 0.73791125 1 0 -0.283514 -0.157516 0 3.632156 0
|
| 75 |
+
N N42 1 0.74999901 0.59306016 0.85514921 1 0 -0.283507 -0.157648 0 3.632181 0
|
| 76 |
+
N N43 1 0.25000093 0.73790865 0.59305227 1 0 -0.283388 -0.157366 0 3.631842 0
|
| 77 |
+
N N44 1 0.24999930 0.19549085 0.09774677 1 0 -0.396762 -0.308611 0 3.693654 0
|
| 78 |
+
N N45 1 0.24999962 0.90224920 0.09774679 1 0 -0.396672 -0.308341 0 3.693867 0
|
| 79 |
+
N N46 1 0.25000271 0.90225095 0.80450165 1 0 -0.396691 -0.308363 0 3.693958 0
|
| 80 |
+
N N47 1 0.74999839 0.09775189 0.90225281 1 0 -0.396716 -0.308404 0 3.693935 0
|
| 81 |
+
N N48 1 0.75000027 0.09774813 0.19549694 1 0 -0.396728 -0.308489 0 3.694048 0
|
| 82 |
+
N N49 1 0.74999871 0.80450924 0.90225667 1 0 -0.396774 -0.308526 0 3.693685 0
|
| 83 |
+
Cl Cl50 1 0.24999475 0.45360454 0.54638916 1 0 -0.285036 -0.522637 0 1.285646 0
|
| 84 |
+
Cl Cl51 1 0.24999713 0.45359640 0.90720322 1 0 -0.285061 -0.522649 0 1.285441 0
|
| 85 |
+
Cl Cl52 1 0.25000205 0.09277358 0.54638381 1 0 -0.285002 -0.522603 0 1.285751 0
|
| 86 |
+
Cl Cl53 1 0.74999756 0.54639566 0.09278143 1 0 -0.285027 -0.522622 0 1.28565 0
|
| 87 |
+
Cl Cl54 1 0.75000092 0.90722350 0.45361291 1 0 -0.285015 -0.522639 0 1.285745 0
|
| 88 |
+
Cl Cl55 1 0.74999995 0.54639956 0.45360412 1 0 -0.285045 -0.52263 0 1.285442 0
|
| 89 |
+
O O56 1 0.25000220 0.66666969 0.33333793 1 0 -0.50152 -0.707392 0 2.090198 0
|
| 90 |
+
O O57 1 0.74999912 0.33333442 0.66667273 1 0 -0.50154 -0.707402 0 2.090195 0
|
qmof_database/relaxed_structures/qmof-35921c5.cif
ADDED
|
@@ -0,0 +1,265 @@
|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Ag2H22C25N4O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.23844173
|
| 5 |
+
_cell_length_b 10.15511222
|
| 6 |
+
_cell_length_c 25.73980112
|
| 7 |
+
_cell_angle_alpha 100.12677667
|
| 8 |
+
_cell_angle_beta 89.99984528
|
| 9 |
+
_cell_angle_gamma 90.00025826
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Ag2H22C25N4O5
|
| 12 |
+
_chemical_formula_sum 'Ag8 H88 C100 N16 O20'
|
| 13 |
+
_cell_volume 2377.22100483
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Ag Ag0 1 0.85458265 0.87034634 0.99560433 1 0.613188 0 0.449892 0.371712 0 2.017889 0
|
| 35 |
+
Ag Ag1 1 0.35456994 0.62964851 0.50439391 1 0.612989 0 0.449867 0.371713 0 2.017711 0
|
| 36 |
+
Ag Ag2 1 0.14542480 0.12964476 0.00439704 1 0.613209 0 0.449871 0.371695 0 2.017852 0
|
| 37 |
+
Ag Ag3 1 0.64541477 0.37034616 0.49560261 1 0.613172 0 0.449891 0.371731 0 2.017941 0
|
| 38 |
+
Ag Ag4 1 0.86836285 0.59540620 0.01604977 1 0.510424 0 0.446421 0.257197 0 2.093818 0
|
| 39 |
+
Ag Ag5 1 0.36834950 0.90459787 0.48394681 1 0.510762 0 0.446368 0.257105 0 2.093836 0
|
| 40 |
+
Ag Ag6 1 0.13164027 0.40458497 0.98395238 1 0.51068 0 0.446361 0.257096 0 2.093826 0
|
| 41 |
+
Ag Ag7 1 0.63163306 0.09540773 0.51604954 1 0.510484 0 0.446409 0.257232 0 2.093853 0
|
| 42 |
+
H H8 1 0.92234046 0.04562086 0.12232875 1 0.121733 0 0.113479 0.094177 0 1.005292 0
|
| 43 |
+
H H9 1 0.42232411 0.45437082 0.37766898 1 0.121903 0 0.113478 0.094268 0 1.005134 0
|
| 44 |
+
H H10 1 0.07767781 0.95435698 0.87766876 1 0.121956 0 0.113505 0.094294 0 1.005202 0
|
| 45 |
+
H H11 1 0.57766494 0.54563115 0.62233145 1 0.121822 0 0.113471 0.094212 0 1.005238 0
|
| 46 |
+
H H12 1 0.78265302 0.12706704 0.20560024 1 0.146694 0 0.114449 0.128501 0 0.995573 0
|
| 47 |
+
H H13 1 0.28262460 0.37292726 0.29439861 1 0.146938 0 0.114359 0.128413 0 0.995791 0
|
| 48 |
+
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|
| 195 |
+
C C161 1 0.39534904 0.90036488 0.36655766 1 0.473668 0 0.038798 0.085674 0 3.930193 0
|
| 196 |
+
C C162 1 0.10466318 0.40037295 0.86656281 1 0.473994 0 0.03878 0.08565 0 3.930101 0
|
| 197 |
+
C C163 1 0.60464759 0.09964062 0.63343752 1 0.473687 0 0.038869 0.085701 0 3.930051 0
|
| 198 |
+
C C164 1 0.14613638 0.74280934 0.24595048 1 -0.069839 0 -0.158849 -0.205234 0 3.9251 0
|
| 199 |
+
C C165 1 0.64613629 0.75718605 0.25405076 1 -0.070058 0 -0.15888 -0.20516 0 3.925194 0
|
| 200 |
+
C C166 1 0.85387215 0.25721163 0.75405101 1 -0.069587 0 -0.158866 -0.205267 0 3.925104 0
|
| 201 |
+
C C167 1 0.35387224 0.24280506 0.74595061 1 -0.070101 0 -0.158873 -0.205377 0 3.925219 0
|
| 202 |
+
C C168 1 0.05489555 0.78340584 0.29569973 1 0.005647 0 -0.164194 -0.135456 0 3.936436 0
|
| 203 |
+
C C169 1 0.55489829 0.71658679 0.20430007 1 0.005687 0 -0.164142 -0.135503 0 3.936425 0
|
| 204 |
+
C C170 1 0.94510865 0.21660909 0.70430104 1 0.005243 0 -0.164205 -0.135344 0 3.936692 0
|
| 205 |
+
C C171 1 0.44510915 0.28340625 0.79570063 1 0.006036 0 -0.164133 -0.135383 0 3.936262 0
|
| 206 |
+
C C172 1 0.69612680 0.06151663 0.39766353 1 0.458975 0 0.048196 0.090014 0 3.922258 0
|
| 207 |
+
C C173 1 0.19613030 0.43846730 0.10233812 1 0.458768 0 0.048111 0.089868 0 3.922396 0
|
| 208 |
+
C C174 1 0.30385791 0.93849096 0.60233293 1 0.458197 0 0.048204 0.089902 0 3.922387 0
|
| 209 |
+
C C175 1 0.80386849 0.56151494 0.89766430 1 0.458145 0 0.048163 0.089889 0 3.922516 0
|
| 210 |
+
C C176 1 0.77753051 0.03146810 0.35160560 1 -0.075835 0 -0.076475 -0.176106 0 3.904535 0
|
| 211 |
+
C C177 1 0.27753652 0.46852176 0.14839922 1 -0.075715 0 -0.076492 -0.176217 0 3.904405 0
|
| 212 |
+
C C178 1 0.22245962 0.96854073 0.64839366 1 -0.076156 0 -0.076501 -0.176065 0 3.904681 0
|
| 213 |
+
C C179 1 0.72246660 0.53146872 0.85160639 1 -0.075835 0 -0.076463 -0.176112 0 3.904637 0
|
| 214 |
+
C C180 1 0.95297641 0.92909077 0.40002312 1 -0.028233 0 -0.089105 -0.185169 0 3.95472 0
|
| 215 |
+
C C181 1 0.45297876 0.57089570 0.09998075 1 -0.028098 0 -0.089198 -0.185303 0 3.954961 0
|
| 216 |
+
C C182 1 0.04699856 0.07089717 0.59997613 1 -0.028451 0 -0.089157 -0.18513 0 3.954642 0
|
| 217 |
+
C C183 1 0.54701137 0.42910061 0.90002324 1 -0.028509 0 -0.089164 -0.185262 0 3.954799 0
|
| 218 |
+
C C184 1 0.86581853 0.96092258 0.44421834 1 0.416814 0 0.027735 0.065897 0 3.984481 0
|
| 219 |
+
C C185 1 0.36582369 0.53905911 0.05578398 1 0.417009 0 0.027726 0.065758 0 3.984759 0
|
| 220 |
+
C C186 1 0.13415320 0.03906526 0.55577973 1 0.416719 0 0.027827 0.065854 0 3.984586 0
|
| 221 |
+
C C187 1 0.63416860 0.46093320 0.94421979 1 0.416892 0 0.027777 0.065789 0 3.984693 0
|
| 222 |
+
C C188 1 0.99997692 0.92775749 0.30292179 1 -0.006 0 -0.153511 -0.199967 0 3.925667 0
|
| 223 |
+
C C189 1 0.49997786 0.57223656 0.19707984 1 -0.006091 0 -0.15343 -0.199719 0 3.925574 0
|
| 224 |
+
C C190 1 0.00001754 0.07225451 0.69707958 1 -0.005491 0 -0.153556 -0.199884 0 3.925698 0
|
| 225 |
+
C C191 1 0.50001984 0.42776061 0.80292264 1 -0.005966 0 -0.153521 -0.199913 0 3.925575 0
|
| 226 |
+
C C192 1 0.90942017 0.96389057 0.35190597 1 0.005401 0 0.016739 0.171636 0 3.918843 0
|
| 227 |
+
C C193 1 0.40942832 0.53610289 0.14809629 1 0.005479 0 0.016865 0.171736 0 3.919254 0
|
| 228 |
+
C C194 1 0.09056455 0.03611126 0.64809289 1 0.006058 0 0.016763 0.171457 0 3.91932 0
|
| 229 |
+
C C195 1 0.59057480 0.46389425 0.85190581 1 0.005857 0 0.016768 0.171676 0 3.918954 0
|
| 230 |
+
N N196 1 0.74411758 0.95631026 0.08108433 1 -1.20435 0 -0.329464 -0.274856 0 3.510663 0
|
| 231 |
+
N N197 1 0.24410047 0.54368262 0.41891535 1 -1.203774 0 -0.329619 -0.275079 0 3.510951 0
|
| 232 |
+
N N198 1 0.25589419 0.04368067 0.91891509 1 -1.203961 0 -0.329591 -0.275015 0 3.510785 0
|
| 233 |
+
N N199 1 0.75588425 0.45631236 0.58108468 1 -1.203888 0 -0.32948 -0.274899 0 3.510546 0
|
| 234 |
+
N N200 1 0.62045429 0.83797900 0.98704769 1 -1.18253 0 -0.340303 -0.241 0 3.589423 0
|
| 235 |
+
N N201 1 0.12043752 0.66202011 0.51295475 1 -1.183042 0 -0.340244 -0.240773 0 3.589288 0
|
| 236 |
+
N N202 1 0.37955208 0.16202397 0.01295279 1 -1.182871 0 -0.340275 -0.240882 0 3.589305 0
|
| 237 |
+
N N203 1 0.87953962 0.33797703 0.48704735 1 -1.182598 0 -0.340332 -0.241072 0 3.589395 0
|
| 238 |
+
N N204 1 0.93588674 0.66611053 0.09471344 1 -1.240208 0 -0.362751 -0.190618 0 3.653724 0
|
| 239 |
+
N N205 1 0.43586353 0.83388722 0.40528210 1 -1.240058 0 -0.362799 -0.190577 0 3.653729 0
|
| 240 |
+
N N206 1 0.06414885 0.33388500 0.90528157 1 -1.239863 0 -0.36275 -0.190552 0 3.65388 0
|
| 241 |
+
N N207 1 0.56412011 0.16611635 0.59471375 1 -1.240334 0 -0.362827 -0.190714 0 3.653788 0
|
| 242 |
+
N N208 1 0.73876626 0.02623157 0.44339692 1 -1.217634 0 -0.361748 -0.191992 0 3.6597 0
|
| 243 |
+
N N209 1 0.23877471 0.47375627 0.05660579 1 -1.217649 0 -0.361659 -0.191681 0 3.659877 0
|
| 244 |
+
N N210 1 0.26120980 0.97376806 0.55659949 1 -1.216767 0 -0.361814 -0.191808 0 3.659844 0
|
| 245 |
+
N N211 1 0.76122516 0.52623201 0.94339737 1 -1.217152 0 -0.361726 -0.191721 0 3.659797 0
|
| 246 |
+
O O212 1 0.36116877 0.04300758 0.22109217 1 -1.191476 0 -0.344894 -0.598889 0 2.163682 0
|
| 247 |
+
O O213 1 0.86114508 0.45700225 0.27890571 1 -1.192133 0 -0.344904 -0.598869 0 2.163467 0
|
| 248 |
+
O O214 1 0.63885058 0.95701645 0.77891027 1 -1.19195 0 -0.344944 -0.599059 0 2.16314 0
|
| 249 |
+
O O215 1 0.13884938 0.54300794 0.72108623 1 -1.191817 0 -0.344958 -0.599063 0 2.163444 0
|
| 250 |
+
O O216 1 0.56287282 0.13221906 0.26399767 1 -1.198399 0 -0.33579 -0.584192 0 2.166898 0
|
| 251 |
+
O O217 1 0.06283933 0.36776061 0.23600629 1 -1.198269 0 -0.335614 -0.584041 0 2.167032 0
|
| 252 |
+
O O218 1 0.43715844 0.86779584 0.73600271 1 -1.197945 0 -0.335782 -0.584124 0 2.166571 0
|
| 253 |
+
O O219 1 0.93715296 0.63223419 0.76399179 1 -1.198266 0 -0.3356 -0.584081 0 2.167047 0
|
| 254 |
+
O O220 1 0.11644314 0.66038495 0.94726196 1 -1.173592 0 -0.313168 -0.549879 0 2.238401 0
|
| 255 |
+
O O221 1 0.61642892 0.83960800 0.55273818 1 -1.173746 0 -0.313226 -0.549946 0 2.238624 0
|
| 256 |
+
O O222 1 0.88356322 0.33961022 0.05274041 1 -1.173708 0 -0.313139 -0.549873 0 2.238537 0
|
| 257 |
+
O O223 1 0.38355039 0.16038367 0.44725816 1 -1.173646 0 -0.313117 -0.549849 0 2.23846 0
|
| 258 |
+
O O224 1 0.08768491 0.86908578 0.99532141 1 -1.149113 0 -0.331335 -0.500726 0 2.463812 0
|
| 259 |
+
O O225 1 0.58767095 0.63090836 0.50467954 1 -1.14914 0 -0.331374 -0.500681 0 2.463713 0
|
| 260 |
+
O O226 1 0.91231820 0.13091123 0.00467912 1 -1.149215 0 -0.33131 -0.50072 0 2.4636 0
|
| 261 |
+
O O227 1 0.41231377 0.36908148 0.49531865 1 -1.149137 0 -0.331368 -0.500846 0 2.463886 0
|
| 262 |
+
O O228 1 0.83891517 0.84990075 0.84178196 1 -1.280859 0 -0.629068 -0.805041 0 1.839673 0
|
| 263 |
+
O O229 1 0.33892695 0.65011303 0.65821576 1 -1.281101 0 -0.629027 -0.805102 0 1.839735 0
|
| 264 |
+
O O230 1 0.16109877 0.15009539 0.15822008 1 -1.281055 0 -0.628987 -0.80502 0 1.839706 0
|
| 265 |
+
O O231 1 0.66108699 0.34990934 0.34179047 1 -1.281088 0 -0.629025 -0.805055 0 1.839733 0
|
qmof_database/relaxed_structures/qmof-3c2c204.cif
ADDED
|
@@ -0,0 +1,127 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_KNdH4C5O9
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.34140570
|
| 5 |
+
_cell_length_b 9.02695951
|
| 6 |
+
_cell_length_c 16.71714058
|
| 7 |
+
_cell_angle_alpha 89.99978375
|
| 8 |
+
_cell_angle_beta 90.00012025
|
| 9 |
+
_cell_angle_gamma 90.00014099
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural KNdH4C5O9
|
| 12 |
+
_chemical_formula_sum 'K4 Nd4 H16 C20 O36'
|
| 13 |
+
_cell_volume 1107.85446720
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
| 120 |
+
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
|
| 121 |
+
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
|
| 122 |
+
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
|
| 123 |
+
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
|
| 124 |
+
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
|
| 125 |
+
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
|
| 126 |
+
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
|
| 127 |
+
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
|
qmof_database/relaxed_structures/qmof-4b5176a.cif
ADDED
|
@@ -0,0 +1,185 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH33C34Br3NO4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 15.91776063
|
| 5 |
+
_cell_length_b 18.77119740
|
| 6 |
+
_cell_length_c 19.50252247
|
| 7 |
+
_cell_angle_alpha 89.52938054
|
| 8 |
+
_cell_angle_beta 92.18946715
|
| 9 |
+
_cell_angle_gamma 89.96244679
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH33C34Br3NO4
|
| 12 |
+
_chemical_formula_sum 'Zn2 H66 C68 Br6 N2 O8'
|
| 13 |
+
_cell_volume 5822.81120306
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Zn Zn0 1 0.49978403 0.41942591 0.49694005 1 1.325792 0 0.671508 0.869079 0 2.285867 0
|
| 35 |
+
Zn Zn1 1 0.49351248 0.57985486 0.49416971 1 1.312186 0 0.669857 0.872385 0 2.287156 0
|
| 36 |
+
H H2 1 0.92723906 0.50564599 0.40213124 1 0.043296 0 0.094304 0.092046 0 0.982372 0
|
| 37 |
+
H H3 1 0.93364596 0.61168386 0.48305556 1 0.040298 0 0.093072 0.09145 0 0.97718 0
|
| 38 |
+
H H4 1 0.07373050 0.51269531 0.41138140 1 0.049117 0 0.095181 0.094453 0 0.987979 0
|
| 39 |
+
H H5 1 0.08022950 0.61081412 0.50005403 1 0.044497 0 0.093984 0.093389 0 0.979042 0
|
| 40 |
+
H H6 1 0.07108257 0.58886038 0.58760391 1 0.055812 0 0.091692 0.088956 0 0.978857 0
|
| 41 |
+
H H7 1 0.07593024 0.42246491 0.43722384 1 0.032378 0 0.094296 0.092059 0 0.981397 0
|
| 42 |
+
H H8 1 0.92473143 0.59840067 0.57216642 1 0.03043 0 0.091952 0.08908 0 0.981379 0
|
| 43 |
+
H H9 1 0.92886235 0.41854248 0.43692516 1 0.042703 0 0.093841 0.09241 0 0.981399 0
|
| 44 |
+
H H10 1 0.06575229 0.39151484 0.56445408 1 0.018284 0 0.093382 0.092373 0 0.978156 0
|
| 45 |
+
H H11 1 0.07087234 0.45960485 0.62632073 1 0.039089 0 0.093007 0.09117 0 0.97908 0
|
| 46 |
+
H H12 1 0.91881669 0.39855112 0.56470864 1 0.003296 0 0.091814 0.088595 0 0.988861 0
|
| 47 |
+
H H13 1 0.92434091 0.47206305 0.62062106 1 0.05257 0 0.092014 0.08917 0 0.980612 0
|
| 48 |
+
H H14 1 0.39596944 0.57782154 0.70559896 1 0.080189 0 0.107535 0.109719 0 0.993386 0
|
| 49 |
+
H H15 1 0.59951124 0.42780562 0.71671030 1 0.046027 0 0.104072 0.108242 0 0.998446 0
|
| 50 |
+
H H16 1 0.39312431 0.57894440 0.83378178 1 0.065191 0 0.102901 0.102948 0 0.991896 0
|
| 51 |
+
H H17 1 0.60060254 0.43182374 0.84509616 1 0.062641 0 0.102934 0.103451 0 0.993333 0
|
| 52 |
+
H H18 1 0.37268537 0.53931140 0.14774400 1 0.050792 0 0.095889 0.10434 0 1.00117 0
|
| 53 |
+
H H19 1 0.62996046 0.47019792 0.15711110 1 0.014752 0 0.095058 0.098874 0 1.031211 0
|
| 54 |
+
H H20 1 0.60877247 0.16468117 0.56834099 1 0.101121 0 0.113831 0.127348 0 0.994958 0
|
| 55 |
+
H H21 1 0.59155222 0.83367972 0.57903095 1 0.058402 0 0.113431 0.126362 0 0.995941 0
|
| 56 |
+
H H22 1 0.53608268 0.06870518 0.39411191 1 0.100595 0 0.106561 0.114686 0 0.980138 0
|
| 57 |
+
H H23 1 0.53655646 0.93682419 0.39207843 1 0.082574 0 0.104549 0.113035 0 0.989086 0
|
| 58 |
+
H H24 1 0.47348855 0.93124247 0.60493875 1 0.082933 0 0.106066 0.107155 0 0.994418 0
|
| 59 |
+
H H25 1 0.47392593 0.06364761 0.60710568 1 0.090636 0 0.107457 0.111409 0 0.984756 0
|
| 60 |
+
H H26 1 0.21610791 0.48036384 0.36765128 1 0.048299 0 0.081047 0.112076 0 1.029061 0
|
| 61 |
+
H H27 1 0.16787494 0.52000843 0.29316918 1 0.007385 0 0.079784 0.102732 0 1.0088 0
|
| 62 |
+
H H28 1 0.16328276 0.42626614 0.30528221 1 0.041536 0 0.080928 0.105676 0 1.00809 0
|
| 63 |
+
H H29 1 0.27284795 0.45593295 0.21980261 1 0.036519 0 0.082004 0.069399 0 0.989656 0
|
| 64 |
+
H H30 1 0.32078317 0.41833804 0.29444786 1 0.042223 0 0.07913 0.074745 0 1.002473 0
|
| 65 |
+
H H31 1 0.35325532 0.54138904 0.33852048 1 0.040577 0 0.086767 0.099329 0 1.013403 0
|
| 66 |
+
H H32 1 0.31040904 0.57791434 0.26071575 1 0.003095 0 0.085923 0.086259 0 0.977568 0
|
| 67 |
+
H H33 1 0.81241837 0.43472937 0.34597957 1 0.025482 0 0.081803 0.105702 0 1.037208 0
|
| 68 |
+
H H34 1 0.76471066 0.34983098 0.33942178 1 0.024276 0 0.082262 0.107242 0 1.006953 0
|
| 69 |
+
H H35 1 0.84378905 0.37450564 0.28175442 1 0.011705 0 0.080556 0.103535 0 1.010178 0
|
| 70 |
+
H H36 1 0.69810743 0.38314987 0.22511982 1 0.024739 0 0.085508 0.072661 0 0.979289 0
|
| 71 |
+
H H37 1 0.74933291 0.46639819 0.22723684 1 0.011106 0 0.085419 0.071954 0 0.978877 0
|
| 72 |
+
H H38 1 0.67192499 0.50159091 0.32992412 1 0.039506 0 0.095883 0.103181 0 0.961597 0
|
| 73 |
+
H H39 1 0.62759672 0.41687406 0.33620346 1 0.04559 0 0.095019 0.104505 0 0.980711 0
|
| 74 |
+
H H40 1 0.77023841 0.21038128 0.58232030 1 0.015166 0 0.0798 0.101473 0 1.009711 0
|
| 75 |
+
H H41 1 0.72424739 0.19746823 0.49883400 1 0.002788 0 0.078782 0.101994 0 1.025553 0
|
| 76 |
+
H H42 1 0.82164028 0.24206761 0.50894148 1 0.015948 0 0.086466 0.114036 0 1.001322 0
|
| 77 |
+
H H43 1 0.70429972 0.33095153 0.48489363 1 0.079773 0 0.091431 0.091447 0 0.99587 0
|
| 78 |
+
H H44 1 0.75644445 0.34492099 0.56411247 1 0.015348 0 0.090426 0.082562 0 0.979396 0
|
| 79 |
+
H H45 1 0.61190559 0.36057758 0.58379116 1 0.109857 0 0.102876 0.12648 0 1.043067 0
|
| 80 |
+
H H46 1 0.64158013 0.27908212 0.62348932 1 0.031111 0 0.096652 0.101708 0 0.967871 0
|
| 81 |
+
H H47 1 0.62148046 0.78611662 0.71327171 1 0.014988 0 0.080561 0.102392 0 1.011819 0
|
| 82 |
+
H H48 1 0.51714925 0.80287690 0.68128416 1 -0.00421 0 0.076416 0.097168 0 1.034208 0
|
| 83 |
+
H H49 1 0.53441097 0.75663823 0.75998707 1 0.033413 0 0.087058 0.116751 0 1.0004 0
|
| 84 |
+
H H50 1 0.49420425 0.67035864 0.66554803 1 0.031891 0 0.089286 0.086254 0 1.004994 0
|
| 85 |
+
H H51 1 0.59413975 0.65291305 0.70244154 1 0.042482 0 0.091529 0.083885 0 0.976212 0
|
| 86 |
+
H H52 1 0.60841652 0.63821641 0.58326925 1 0.140711 0 0.103037 0.128723 0 1.043843 0
|
| 87 |
+
H H53 1 0.65900291 0.71914277 0.60377314 1 0.021586 0 0.098117 0.104769 0 0.965113 0
|
| 88 |
+
H H54 1 0.28563804 0.35045500 0.82125833 1 0.02988 0 0.084655 0.110855 0 1.001081 0
|
| 89 |
+
H H55 1 0.26461260 0.30895666 0.90097357 1 0.027959 0 0.082752 0.107775 0 1.004489 0
|
| 90 |
+
H H56 1 0.19468477 0.37459383 0.86573656 1 0.021178 0 0.083802 0.108145 0 1.006063 0
|
| 91 |
+
H H57 1 0.28607475 0.42668693 0.96104335 1 0.01913 0 0.079375 0.067798 0 1.002437 0
|
| 92 |
+
H H58 1 0.30671984 0.46821357 0.88190681 1 0.02885 0 0.083372 0.070943 0 0.99334 0
|
| 93 |
+
H H59 1 0.43147128 0.39004038 0.86886335 1 0.061663 0 0.090555 0.0927 0 1.006572 0
|
| 94 |
+
H H60 1 0.41052219 0.34583748 0.94684146 1 0.065614 0 0.081605 0.082623 0 1.020672 0
|
| 95 |
+
H H61 1 0.69336082 0.66626767 0.81753099 1 -0.01079 0 0.082116 0.107455 0 1.015136 0
|
| 96 |
+
H H62 1 0.72177220 0.71058679 0.89510139 1 0.013737 0 0.08321 0.108254 0 1.003799 0
|
| 97 |
+
H H63 1 0.79031655 0.64595388 0.86157340 1 0.005069 0 0.084192 0.108736 0 1.005143 0
|
| 98 |
+
H H64 1 0.71253592 0.59339054 0.95995107 1 0.030473 0 0.080377 0.069453 0 0.997743 0
|
| 99 |
+
H H65 1 0.68393175 0.54979873 0.88261590 1 0.038816 0 0.083024 0.070508 0 0.997201 0
|
| 100 |
+
H H66 1 0.55556853 0.62661082 0.86944560 1 0.026699 0 0.089386 0.089524 0 1.009971 0
|
| 101 |
+
H H67 1 0.58364966 0.66969341 0.94733457 1 0.040636 0 0.081696 0.082709 0 1.020064 0
|
| 102 |
+
C C68 1 0.49725213 0.49930317 0.36478434 1 1.563106 0 0.220364 0.62421 0 4.160764 0
|
| 103 |
+
C C69 1 0.33835205 0.49209186 0.50804490 1 1.644952 0 0.213312 0.677184 0 4.2325 0
|
| 104 |
+
C C70 1 0.50106642 0.50312124 0.62721545 1 1.605215 0 0.217564 0.596871 0 4.16556 0
|
| 105 |
+
C C71 1 0.65900798 0.50146057 0.49705228 1 1.690646 0 0.221968 0.675767 0 4.232092 0
|
| 106 |
+
C C72 1 0.04933070 0.47480050 0.44890481 1 -0.002356 0 -0.152335 -0.183704 0 3.841302 0
|
| 107 |
+
C C73 1 0.05020312 0.57366516 0.53536524 1 -0.068828 0 -0.153877 -0.184706 0 3.851147 0
|
| 108 |
+
C C74 1 0.95323939 0.57676988 0.52629312 1 -0.046619 0 -0.154598 -0.185367 0 3.853347 0
|
| 109 |
+
C C75 1 0.95236194 0.47295900 0.44519838 1 -0.091151 0 -0.152311 -0.184735 0 3.852318 0
|
| 110 |
+
C C76 1 0.74989041 0.50246846 0.50178996 1 -0.492591 0 -0.061382 -0.22521 0 4.010442 0
|
| 111 |
+
C C77 1 0.08187213 0.49724000 0.52158417 1 0.175038 0 -0.000446 0.170127 0 3.904005 0
|
| 112 |
+
C C78 1 0.91733216 0.50128289 0.51279641 1 0.189384 0 -0.001308 0.168202 0 3.907057 0
|
| 113 |
+
C C79 1 0.94765694 0.45121838 0.57238413 1 -0.055784 0 -0.153209 -0.183563 0 3.851058 0
|
| 114 |
+
C C80 1 0.04481939 0.44597016 0.57511154 1 0.002667 0 -0.154474 -0.186614 0 3.853224 0
|
| 115 |
+
C C81 1 0.82621777 0.50249710 0.50736540 1 0.10943 0 -0.028723 -0.051117 0 4.053801 0
|
| 116 |
+
C C82 1 0.17300179 0.49454043 0.52281131 1 -0.419497 0 -0.029033 -0.051206 0 4.04694 0
|
| 117 |
+
C C83 1 0.24892796 0.49252424 0.51832200 1 0.08996 0 -0.064603 -0.218547 0 4.008587 0
|
| 118 |
+
C C84 1 0.44028026 0.54578588 0.73670901 1 0.050874 0 -0.081843 -0.090427 0 3.993437 0
|
| 119 |
+
C C85 1 0.55528325 0.46134426 0.74303198 1 0.056762 0 -0.085172 -0.092721 0 3.996282 0
|
| 120 |
+
C C86 1 0.43906034 0.54643006 0.80806525 1 -0.088326 0 -0.089924 -0.139893 0 3.98929 0
|
| 121 |
+
C C87 1 0.55550961 0.46359334 0.81436196 1 -0.062312 0 -0.09104 -0.142239 0 4.000745 0
|
| 122 |
+
C C88 1 0.49735294 0.50605072 0.84770513 1 0.016699 0 0.00024 0.09553 0 3.998169 0
|
| 123 |
+
C C89 1 0.49843171 0.50318668 0.70376705 1 -0.164047 0 -0.017243 -0.033515 0 3.979157 0
|
| 124 |
+
C C90 1 0.45540304 0.45271697 0.95891801 1 0.096294 0 -0.015662 0.032277 0 3.967858 0
|
| 125 |
+
C C91 1 0.54195922 0.56199536 0.95926219 1 -0.033596 0 -0.016067 0.030263 0 3.962673 0
|
| 126 |
+
C C92 1 0.45897630 0.45424665 0.03081438 1 -0.19886 0 -0.014348 0.018222 0 3.896732 0
|
| 127 |
+
C C93 1 0.54273092 0.55999238 0.03122816 1 -0.043998 0 -0.015294 0.019402 0 3.899974 0
|
| 128 |
+
C C94 1 0.50188590 0.50708885 0.06887171 1 0.048171 0 -0.019054 -0.016121 0 4.019062 0
|
| 129 |
+
C C95 1 0.49791817 0.50725536 0.92413224 1 -0.024197 0 -0.008 -0.032182 0 3.940972 0
|
| 130 |
+
C C96 1 0.42891555 0.52394835 0.17818064 1 -0.06256 0 -0.103863 -0.206982 0 3.997582 0
|
| 131 |
+
C C97 1 0.57354328 0.48462930 0.18375688 1 0.059571 0 -0.104427 -0.208598 0 3.99238 0
|
| 132 |
+
C C98 1 0.42572972 0.52003014 0.24965020 1 0.026393 0 -0.010344 0.10971 0 3.969086 0
|
| 133 |
+
C C99 1 0.57300784 0.48082062 0.25530193 1 -0.058634 0 -0.006731 0.113167 0 3.944126 0
|
| 134 |
+
C C100 1 0.49857491 0.49966307 0.28764751 1 -0.009283 0 -0.015538 -0.128251 0 3.888325 0
|
| 135 |
+
C C101 1 0.50213538 0.50646129 0.14500582 1 -0.030993 0 -0.030222 0.074215 0 4.098831 0
|
| 136 |
+
C C102 1 0.56156979 0.26716556 0.53539504 1 0.528377 0 0.134314 0.305603 0 3.88621 0
|
| 137 |
+
C C103 1 0.54522023 0.73195694 0.54539383 1 0.486991 0 0.135313 0.310014 0 3.879329 0
|
| 138 |
+
C C104 1 0.56048085 0.19277634 0.53767165 1 -0.10148 0 -0.085528 -0.231802 0 3.92597 0
|
| 139 |
+
C C105 1 0.54848257 0.80628260 0.54344474 1 0.029218 0 -0.085333 -0.232925 0 3.924638 0
|
| 140 |
+
C C106 1 0.50055562 0.15358834 0.50016485 1 0.005319 0 0.009427 0.088806 0 4.013267 0
|
| 141 |
+
C C107 1 0.49920694 0.84652259 0.49674536 1 -0.01826 0 0.008851 0.087871 0 4.008678 0
|
| 142 |
+
C C108 1 0.43865683 0.19195780 0.46235198 1 -0.096156 0 -0.022751 -0.036008 0 3.930534 0
|
| 143 |
+
C C109 1 0.44597739 0.80872692 0.45093787 1 -0.00024 0 -0.022724 -0.03337 0 3.923893 0
|
| 144 |
+
C C110 1 0.44092149 0.26684276 0.46328314 1 0.569588 0 0.111114 0.19688 0 3.968362 0
|
| 145 |
+
C C111 1 0.44698740 0.73386723 0.45346034 1 0.44529 0 0.107924 0.189892 0 3.984792 0
|
| 146 |
+
C C112 1 0.52243322 0.03846256 0.44032163 1 -0.009921 0 -0.089519 -0.121589 0 3.991969 0
|
| 147 |
+
C C113 1 0.52237326 0.96451007 0.43913235 1 -0.038254 0 -0.089046 -0.117087 0 3.996153 0
|
| 148 |
+
C C114 1 0.50342833 0.92520941 0.49808004 1 -0.036682 0 -0.012051 0.064879 0 4.011761 0
|
| 149 |
+
C C115 1 0.50376682 0.07473064 0.50048731 1 -0.008757 0 -0.012066 0.064178 0 4.023241 0
|
| 150 |
+
C C116 1 0.48808828 0.96144185 0.55887957 1 0.010599 0 -0.086128 -0.119559 0 3.979587 0
|
| 151 |
+
C C117 1 0.48829001 0.03574426 0.56013903 1 -0.073437 0 -0.087363 -0.123419 0 3.985878 0
|
| 152 |
+
C C118 1 0.34309300 0.53098597 0.28338331 1 0.007877 0 -0.165262 -0.198125 0 3.939374 0
|
| 153 |
+
C C119 1 0.28577177 0.46539733 0.27490015 1 -0.043401 0 -0.166661 -0.081112 0 3.945384 0
|
| 154 |
+
C C120 1 0.20380962 0.47327982 0.31225457 1 -0.10613 0 -0.250134 -0.357015 0 3.988684 0
|
| 155 |
+
C C121 1 0.64869800 0.45648772 0.29853772 1 0.000397 0 -0.160822 -0.193653 0 3.938252 0
|
| 156 |
+
C C122 1 0.72168563 0.42516175 0.26001291 1 -0.017937 0 -0.165789 -0.084767 0 3.980516 0
|
| 157 |
+
C C123 1 0.78959783 0.39436570 0.30926586 1 -0.070994 0 -0.246934 -0.355612 0 3.989402 0
|
| 158 |
+
C C124 1 0.63122677 0.30591439 0.57335737 1 -0.026375 0 -0.161871 -0.253572 0 3.920903 0
|
| 159 |
+
C C125 1 0.71525816 0.30711859 0.53607604 1 -0.001883 0 -0.163454 -0.081606 0 3.931346 0
|
| 160 |
+
C C126 1 0.75980646 0.23534972 0.53137855 1 -0.067689 0 -0.249855 -0.360376 0 3.99956 0
|
| 161 |
+
C C127 1 0.59712402 0.69286562 0.59950046 1 -0.03112 0 -0.162954 -0.252998 0 3.917649 0
|
| 162 |
+
C C128 1 0.55814327 0.69205177 0.67087112 1 0.001183 0 -0.164085 -0.082524 0 3.933963 0
|
| 163 |
+
C C129 1 0.55783221 0.76332276 0.70802941 1 -0.068708 0 -0.249422 -0.360933 0 4.001336 0
|
| 164 |
+
C C130 1 0.40540237 0.39730610 0.91967219 1 -0.073401 0 -0.170251 -0.1989 0 3.978557 0
|
| 165 |
+
C C131 1 0.31191328 0.41735027 0.91031269 1 -0.005191 0 -0.167328 -0.08464 0 3.956694 0
|
| 166 |
+
C C132 1 0.26130998 0.35977195 0.87247240 1 -0.079441 0 -0.245115 -0.349164 0 3.984525 0
|
| 167 |
+
C C133 1 0.58727914 0.61882270 0.92001595 1 -0.015695 0 -0.169396 -0.19678 0 3.978063 0
|
| 168 |
+
C C134 1 0.68019966 0.60100044 0.90949403 1 -0.020029 0 -0.167433 -0.084437 0 3.951999 0
|
| 169 |
+
C C135 1 0.72392037 0.65906010 0.86872231 1 -0.01785 0 -0.244314 -0.347791 0 3.978769 0
|
| 170 |
+
Br Br136 1 0.40461813 0.37962820 0.08034047 1 -0.087245 0 0.026728 -0.072173 0 1.448022 0
|
| 171 |
+
Br Br137 1 0.60061034 0.63360348 0.08165281 1 -0.085183 0 0.019 -0.076131 0 1.422623 0
|
| 172 |
+
Br Br138 1 0.35189589 0.14218079 0.41406864 1 -0.018651 0 0.03697 -0.047085 0 1.480518 0
|
| 173 |
+
Br Br139 1 0.37114604 0.85798505 0.38930123 1 -0.016405 0 0.038959 -0.046133 0 1.48777 0
|
| 174 |
+
Br Br140 1 0.35556709 0.31723208 0.41419010 1 0.052551 0 0.092806 0.019918 0 1.629879 0
|
| 175 |
+
Br Br141 1 0.37843274 0.68324397 0.39020379 1 0.052454 0 0.094869 0.015716 0 1.657404 0
|
| 176 |
+
N N142 1 0.50141042 0.30378249 0.49796246 1 -1.207151 0 -0.299473 -0.286921 0 3.368892 0
|
| 177 |
+
N N143 1 0.49486312 0.69598792 0.49930108 1 -1.19772 0 -0.299239 -0.28813 0 3.365955 0
|
| 178 |
+
O O144 1 0.47982430 0.44079996 0.39437752 1 -1.168988 0 -0.320442 -0.568607 0 2.376109 0
|
| 179 |
+
O O145 1 0.51346555 0.55849868 0.39369915 1 -1.160354 0 -0.319201 -0.560143 0 2.354603 0
|
| 180 |
+
O O146 1 0.37830202 0.43530859 0.52472295 1 -1.150101 0 -0.320377 -0.557387 0 2.321426 0
|
| 181 |
+
O O147 1 0.36850324 0.54845323 0.48183949 1 -1.153522 0 -0.321092 -0.569603 0 2.339237 0
|
| 182 |
+
O O148 1 0.52920717 0.44742477 0.59924025 1 -1.182958 0 -0.316335 -0.557875 0 2.349024 0
|
| 183 |
+
O O149 1 0.47546240 0.55960576 0.59624792 1 -1.163376 0 -0.310608 -0.544816 0 2.351607 0
|
| 184 |
+
O O150 1 0.62477472 0.44248348 0.48034624 1 -1.156354 0 -0.303055 -0.540408 0 2.313251 0
|
| 185 |
+
O O151 1 0.62189832 0.55951751 0.51046513 1 -1.161739 0 -0.310013 -0.548328 0 2.309579 0
|
qmof_database/relaxed_structures/qmof-4c23f2e.cif
ADDED
|
@@ -0,0 +1,83 @@
|
|
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|
|
|
|
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|
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|
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|
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|
|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CaH2(CO2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.79027199
|
| 5 |
+
_cell_length_b 6.79019093
|
| 6 |
+
_cell_length_c 9.38471897
|
| 7 |
+
_cell_angle_alpha 90.00354180
|
| 8 |
+
_cell_angle_beta 89.99877732
|
| 9 |
+
_cell_angle_gamma 90.00359738
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CaH2(CO2)2
|
| 12 |
+
_chemical_formula_sum 'Ca4 H8 C8 O16'
|
| 13 |
+
_cell_volume 432.70351891
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
qmof_database/relaxed_structures/qmof-4d203e9.cif
ADDED
|
@@ -0,0 +1,183 @@
|
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|
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|
|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
|
|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
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|
|
|
|
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|
|
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|
|
|
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|
|
|
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|
|
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|
|
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|
|
|
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|
|
|
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|
|
|
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|
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|
|
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|
|
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|
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|
|
|
|
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|
|
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|
|
|
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|
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|
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|
|
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|
|
|
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|
|
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|
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|
|
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|
|
|
|
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|
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|
|
|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Cu3H10C12(IN2)3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.70966652
|
| 5 |
+
_cell_length_b 15.23816384
|
| 6 |
+
_cell_length_c 17.48886993
|
| 7 |
+
_cell_angle_alpha 90.00021501
|
| 8 |
+
_cell_angle_beta 89.99992271
|
| 9 |
+
_cell_angle_gamma 90.00011488
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Cu3H10C12(IN2)3
|
| 12 |
+
_chemical_formula_sum 'Cu12 H40 C48 I12 N24'
|
| 13 |
+
_cell_volume 1788.11448757
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
H H29 1 0.92205121 0.07052743 0.37204281 1 0 0.103119 0 0.979667 0 0 0.108229 0 1.051618 0 0 0.112618 0 1.048228 0 0 0.09349 0.104818 0 1.054542 0
|
| 78 |
+
H H30 1 0.57793883 0.57052334 0.12795761 1 0 0.103073 0 0.979623 0 0 0.108192 0 1.05157 0 0 0.112579 0 1.048176 0 0 0.09347 0.10478 0 1.054488 0
|
| 79 |
+
H H31 1 0.07794311 0.92947545 0.87204184 1 0 0.103095 0 0.979666 0 0 0.108212 0 1.051594 0 0 0.112604 0 1.048202 0 0 0.093468 0.104802 0 1.054519 0
|
| 80 |
+
H H32 1 0.57793984 0.57052518 0.37204428 1 0 0.103137 0 0.979637 0 0 0.108235 0 1.051599 0 0 0.112625 0 1.048206 0 0 0.093481 0.104824 0 1.05452 0
|
| 81 |
+
H H33 1 0.07794956 0.92947295 0.62795746 1 0 0.103166 0 0.979606 0 0 0.10826 0 1.051572 0 0 0.112653 0 1.048174 0 0 0.093483 0.10485 0 1.054499 0
|
| 82 |
+
H H34 1 0.42204703 0.42947310 0.87204323 1 0 0.103131 0 0.979653 0 0 0.108252 0 1.051575 0 0 0.112642 0 1.048185 0 0 0.093507 0.104841 0 1.054498 0
|
| 83 |
+
H H35 1 0.92205765 0.07052494 0.12795729 1 0 0.103112 0 0.979688 0 0 0.108216 0 1.051637 0 0 0.112607 0 1.048245 0 0 0.093465 0.104806 0 1.054561 0
|
| 84 |
+
H H36 1 0.35681809 0.46400397 0.49179346 1 0 0.072171 0 0.982381 0 0 0.079564 0 1.050555 0 0 0.08254 0 1.047793 0 0 0.098322 0.077254 0 1.052795 0
|
| 85 |
+
H H37 1 0.85681215 0.03600057 0.50820880 1 0 0.072151 0 0.982406 0 0 0.079609 0 1.050474 0 0 0.082593 0 1.047719 0 0 0.098309 0.077301 0 1.052713 0
|
| 86 |
+
H H38 1 0.64318321 0.53599548 0.99179266 1 0 0.072193 0 0.982373 0 0 0.079571 0 1.05055 0 0 0.082541 0 1.047787 0 0 0.098323 0.077262 0 1.052789 0
|
| 87 |
+
H H39 1 0.14318808 0.96400337 0.00820676 1 0 0.072133 0 0.982444 0 0 0.079568 0 1.050553 0 0 0.082544 0 1.047792 0 0 0.098315 0.077257 0 1.05279 0
|
| 88 |
+
H H40 1 0.64318715 0.53600035 0.50820853 1 0 0.072183 0 0.982444 0 0 0.079631 0 1.050517 0 0 0.08261 0 1.047756 0 0 0.098336 0.077325 0 1.052756 0
|
| 89 |
+
H H41 1 0.14318713 0.96400113 0.49179261 1 0 0.072162 0 0.98243 0 0 0.079588 0 1.050544 0 0 0.082564 0 1.047784 0 0 0.098333 0.07728 0 1.052782 0
|
| 90 |
+
H H42 1 0.35680564 0.46399834 0.00820876 1 0 0.072101 0 0.982498 0 0 0.079569 0 1.050561 0 0 0.082552 0 1.047802 0 0 0.098284 0.07726 0 1.052797 0
|
| 91 |
+
H H43 1 0.85681119 0.03599833 0.99179294 1 0 0.072144 0 0.982444 0 0 0.079583 0 1.050545 0 0 0.082562 0 1.047785 0 0 0.098304 0.077272 0 1.052783 0
|
| 92 |
+
H H44 1 0.17961643 0.38063735 0.70268463 1 0 0.267387 0 0.9665 0 0 0.254419 0 1.042245 0 0 0.260088 0 1.037143 0 0 0.273415 0.250246 0 1.045599 0
|
| 93 |
+
H H45 1 0.67961318 0.11936310 0.29731485 1 0 0.267517 0 0.966459 0 0 0.254568 0 1.042139 0 0 0.260236 0 1.037037 0 0 0.273469 0.250391 0 1.045497 0
|
| 94 |
+
H H46 1 0.82038750 0.61936349 0.20268459 1 0 0.267508 0 0.966458 0 0 0.254557 0 1.042144 0 0 0.260227 0 1.037041 0 0 0.273463 0.250382 0 1.045498 0
|
| 95 |
+
H H47 1 0.32038888 0.88063683 0.79731475 1 0 0.267388 0 0.966517 0 0 0.254421 0 1.042248 0 0 0.260092 0 1.037144 0 0 0.273414 0.250248 0 1.045604 0
|
| 96 |
+
H H48 1 0.82038135 0.61936172 0.29731449 1 0 0.267526 0 0.966439 0 0 0.254571 0 1.042132 0 0 0.260241 0 1.037031 0 0 0.273466 0.250399 0 1.045482 0
|
| 97 |
+
H H49 1 0.32039056 0.88063532 0.70268485 1 0 0.26739 0 0.966525 0 0 0.254428 0 1.042245 0 0 0.260098 0 1.037142 0 0 0.273423 0.250254 0 1.045601 0
|
| 98 |
+
H H50 1 0.17961177 0.38063558 0.79731453 1 0 0.267407 0 0.966495 0 0 0.254449 0 1.04221 0 0 0.260118 0 1.037107 0 0 0.27343 0.250274 0 1.045564 0
|
| 99 |
+
H H51 1 0.67961337 0.11936486 0.20268552 1 0 0.267409 0 0.966519 0 0 0.254452 0 1.042233 0 0 0.26012 0 1.037133 0 0 0.273438 0.250281 0 1.045587 0
|
| 100 |
+
C C52 1 0.47331038 0.26518062 0.68712706 1 0 0.236588 0 3.679691 0 0 0.193818 0 3.945449 0 0 0.214804 0 3.958093 0 0 0.223925 0.185079 0 3.938397 0
|
| 101 |
+
C C53 1 0.97331355 0.23481877 0.31287287 1 0 0.236695 0 3.679663 0 0 0.193876 0 3.945545 0 0 0.214868 0 3.958183 0 0 0.223951 0.185136 0 3.938491 0
|
| 102 |
+
C C54 1 0.52668318 0.73481686 0.18712867 1 0 0.23646 0 3.679932 0 0 0.193871 0 3.945466 0 0 0.214833 0 3.958112 0 0 0.22399 0.185128 0 3.938406 0
|
| 103 |
+
C C55 1 0.02669144 0.76518057 0.81287138 1 0 0.236492 0 3.679862 0 0 0.193878 0 3.945423 0 0 0.214854 0 3.958075 0 0 0.22391 0.185143 0 3.938367 0
|
| 104 |
+
C C56 1 0.52668293 0.73481845 0.31287093 1 0 0.236606 0 3.679768 0 0 0.19389 0 3.945503 0 0 0.214853 0 3.958151 0 0 0.224014 0.185149 0 3.938432 0
|
| 105 |
+
C C57 1 0.02669019 0.76518161 0.68712740 1 0 0.236563 0 3.679749 0 0 0.193862 0 3.945439 0 0 0.214849 0 3.958083 0 0 0.223918 0.185125 0 3.938379 0
|
| 106 |
+
C C58 1 0.47331162 0.26518089 0.81287217 1 0 0.236691 0 3.679681 0 0 0.193915 0 3.945501 0 0 0.214903 0 3.958143 0 0 0.22395 0.18518 0 3.938425 0
|
| 107 |
+
C C59 1 0.97331380 0.23481916 0.18712889 1 0 0.236495 0 3.679862 0 0 0.193865 0 3.945448 0 0 0.214849 0 3.958095 0 0 0.223939 0.185131 0 3.938379 0
|
| 108 |
+
C C60 1 0.39487915 0.25011532 0.47521913 1 0 0.121039 0 3.671295 0 0 0.091848 0 3.921115 0 0 0.097315 0 3.937715 0 0 0.033011 0.088033 0 3.910936 0
|
| 109 |
+
C C61 1 0.89487708 0.24988925 0.52477911 1 0 0.120981 0 3.671366 0 0 0.091844 0 3.921134 0 0 0.097308 0 3.937731 0 0 0.033091 0.088061 0 3.910909 0
|
| 110 |
+
C C62 1 0.60511923 0.74988209 0.97521962 1 0 0.121038 0 3.671382 0 0 0.091882 0 3.921237 0 0 0.097345 0 3.937841 0 0 0.033012 0.088067 0 3.911058 0
|
| 111 |
+
C C63 1 0.10511713 0.75011672 0.02477982 1 0 0.120989 0 3.671385 0 0 0.091813 0 3.921213 0 0 0.097278 0 3.937816 0 0 0.033026 0.088003 0 3.911017 0
|
| 112 |
+
C C64 1 0.60512310 0.74988506 0.52478057 1 0 0.121011 0 3.671381 0 0 0.091829 0 3.921235 0 0 0.097294 0 3.937836 0 0 0.033039 0.088016 0 3.911043 0
|
| 113 |
+
C C65 1 0.10512369 0.75011244 0.47521944 1 0 0.12095 0 3.671352 0 0 0.09177 0 3.921147 0 0 0.097236 0 3.937742 0 0 0.033074 0.087964 0 3.910942 0
|
| 114 |
+
C C66 1 0.39487855 0.25011370 0.02477951 1 0 0.120997 0 3.671556 0 0 0.091824 0 3.921375 0 0 0.09729 0 3.937973 0 0 0.033059 0.088012 0 3.911175 0
|
| 115 |
+
C C67 1 0.89487469 0.24988432 0.97521931 1 0 0.121042 0 3.671302 0 0 0.091861 0 3.921125 0 0 0.097326 0 3.937727 0 0 0.033031 0.088061 0 3.910907 0
|
| 116 |
+
C C68 1 0.41895167 0.22379934 0.55063219 1 0 -0.123729 0 3.682811 0 0 -0.143345 0 3.930367 0 0 -0.148292 0 3.948118 0 0 -0.0808 -0.1406 0 3.919819 0
|
| 117 |
+
C C69 1 0.91895449 0.27620526 0.44936947 1 0 -0.123654 0 3.682768 0 0 -0.143267 0 3.930332 0 0 -0.148191 0 3.948078 0 0 -0.080766 -0.140518 0 3.919788 0
|
| 118 |
+
C C70 1 0.58104690 0.77620216 0.05063105 1 0 -0.123745 0 3.682588 0 0 -0.143356 0 3.930145 0 0 -0.148299 0 3.947896 0 0 -0.080755 -0.140605 0 3.919588 0
|
| 119 |
+
C C71 1 0.08104847 0.72379795 0.94936725 1 0 -0.123765 0 3.682669 0 0 -0.143353 0 3.930226 0 0 -0.148294 0 3.947978 0 0 -0.080777 -0.140602 0 3.919667 0
|
| 120 |
+
C C72 1 0.58104611 0.77620236 0.44936579 1 0 -0.123688 0 3.682679 0 0 -0.143328 0 3.930262 0 0 -0.148271 0 3.948019 0 0 -0.080794 -0.140576 0 3.919685 0
|
| 121 |
+
C C73 1 0.08104330 0.72379906 0.55063308 1 0 -0.123637 0 3.682757 0 0 -0.143249 0 3.930355 0 0 -0.14818 0 3.948101 0 0 -0.080803 -0.140502 0 3.919791 0
|
| 122 |
+
C C74 1 0.41895834 0.22379429 0.94936750 1 0 -0.123655 0 3.682467 0 0 -0.143262 0 3.930067 0 0 -0.148196 0 3.94781 0 0 -0.080764 -0.140515 0 3.919505 0
|
| 123 |
+
C C75 1 0.91895528 0.27620309 0.05063359 1 0 -0.123781 0 3.682547 0 0 -0.143392 0 3.930147 0 0 -0.14834 0 3.947905 0 0 -0.080775 -0.140638 0 3.919569 0
|
| 124 |
+
C C76 1 0.42980023 0.28798764 0.60803623 1 0 0.050027 0 3.777748 0 0 0.063701 0 4.014305 0 0 0.067274 0 4.030702 0 0 0.005959 0.060753 0 4.003343 0
|
| 125 |
+
C C77 1 0.92979404 0.21201500 0.39196257 1 0 0.050001 0 3.777536 0 0 0.063634 0 4.01422 0 0 0.067188 0 4.030628 0 0 0.005928 0.060681 0 4.003265 0
|
| 126 |
+
C C78 1 0.57019961 0.71200819 0.10803718 1 0 0.050005 0 3.777752 0 0 0.06365 0 4.014278 0 0 0.067225 0 4.030674 0 0 0.005858 0.060706 0 4.003307 0
|
| 127 |
+
C C79 1 0.07020467 0.78798928 0.89196171 1 0 0.050085 0 3.777695 0 0 0.063697 0 4.014256 0 0 0.067267 0 4.030656 0 0 0.005945 0.060748 0 4.003291 0
|
| 128 |
+
C C80 1 0.57020500 0.71201208 0.39196290 1 0 0.049918 0 3.777842 0 0 0.063631 0 4.014337 0 0 0.067207 0 4.030729 0 0 0.005891 0.060684 0 4.003357 0
|
| 129 |
+
C C81 1 0.07019778 0.78798539 0.60803656 1 0 0.04994 0 3.777753 0 0 0.063544 0 4.014399 0 0 0.067092 0 4.030813 0 0 0.005933 0.060598 0 4.003433 0
|
| 130 |
+
C C82 1 0.42979222 0.28798825 0.89196195 1 0 0.050022 0 3.777506 0 0 0.063623 0 4.014203 0 0 0.067191 0 4.030604 0 0 0.00589 0.060671 0 4.003225 0
|
| 131 |
+
C C83 1 0.92980057 0.21201045 0.10803799 1 0 0.050045 0 3.777791 0 0 0.063668 0 4.014344 0 0 0.06724 0 4.030741 0 0 0.005892 0.060719 0 4.003374 0
|
| 132 |
+
C C84 1 0.40948649 0.37621410 0.58652784 1 0 -0.147784 0 3.736042 0 0 -0.165189 0 3.980691 0 0 -0.169829 0 3.997998 0 0 -0.089176 -0.162635 0 3.970251 0
|
| 133 |
+
C C85 1 0.90947834 0.12379049 0.41347611 1 0 -0.147793 0 3.736257 0 0 -0.165222 0 3.980973 0 0 -0.169857 0 3.998285 0 0 -0.089128 -0.162667 0 3.97054 0
|
| 134 |
+
C C86 1 0.59051492 0.62378755 0.08652677 1 0 -0.147657 0 3.736274 0 0 -0.165105 0 3.980947 0 0 -0.169745 0 3.998252 0 0 -0.089116 -0.162549 0 3.970498 0
|
| 135 |
+
C C87 1 0.09051880 0.87621125 0.91347267 1 0 -0.147744 0 3.736225 0 0 -0.165164 0 3.980906 0 0 -0.169809 0 3.99822 0 0 -0.089145 -0.162611 0 3.970463 0
|
| 136 |
+
C C88 1 0.59051874 0.62379022 0.41347243 1 0 -0.147724 0 3.736129 0 0 -0.165145 0 3.980768 0 0 -0.169791 0 3.998081 0 0 -0.089127 -0.162592 0 3.970324 0
|
| 137 |
+
C C89 1 0.09052243 0.87621317 0.58652645 1 0 -0.147791 0 3.736003 0 0 -0.165194 0 3.980697 0 0 -0.169826 0 3.998004 0 0 -0.089155 -0.162649 0 3.970262 0
|
| 138 |
+
C C90 1 0.40947392 0.37620758 0.91347407 1 0 -0.147842 0 3.736202 0 0 -0.165248 0 3.980922 0 0 -0.169892 0 3.998237 0 0 -0.089138 -0.162696 0 3.970471 0
|
| 139 |
+
C C91 1 0.90948197 0.12378979 0.08652874 1 0 -0.147763 0 3.736283 0 0 -0.165173 0 3.980942 0 0 -0.169817 0 3.998256 0 0 -0.089134 -0.162622 0 3.9705 0
|
| 140 |
+
C C92 1 0.37984438 0.39644667 0.51007354 1 0 0.127406 0 3.688816 0 0 0.098139 0 3.934028 0 0 0.105026 0 3.948328 0 0 0.032468 0.093289 0 3.92538 0
|
| 141 |
+
C C93 1 0.87984180 0.10355789 0.48992528 1 0 0.12746 0 3.688769 0 0 0.098212 0 3.933986 0 0 0.105081 0 3.948295 0 0 0.032423 0.093352 0 3.925353 0
|
| 142 |
+
C C94 1 0.62015733 0.60355137 0.01007354 1 0 0.127296 0 3.688595 0 0 0.098093 0 3.933814 0 0 0.104989 0 3.948102 0 0 0.032447 0.093239 0 3.925165 0
|
| 143 |
+
C C95 1 0.12015951 0.89644746 0.98992646 1 0 0.127388 0 3.688652 0 0 0.098132 0 3.933877 0 0 0.105018 0 3.948174 0 0 0.032441 0.093278 0 3.925224 0
|
| 144 |
+
C C96 1 0.62015936 0.60355634 0.48992844 1 0 0.127301 0 3.688725 0 0 0.098047 0 3.933962 0 0 0.104928 0 3.948264 0 0 0.032389 0.093187 0 3.925318 0
|
| 145 |
+
C C97 1 0.12015897 0.89644380 0.51007213 1 0 0.127364 0 3.688856 0 0 0.098109 0 3.934077 0 0 0.104992 0 3.948373 0 0 0.032366 0.093254 0 3.925428 0
|
| 146 |
+
C C98 1 0.37983747 0.39644442 0.98992730 1 0 0.12749 0 3.688512 0 0 0.098227 0 3.933758 0 0 0.105102 0 3.948067 0 0 0.032448 0.09337 0 3.925103 0
|
| 147 |
+
C C99 1 0.87984424 0.10355292 0.01007266 1 0 0.127428 0 3.68859 0 0 0.098179 0 3.93379 0 0 0.105061 0 3.948091 0 0 0.032475 0.093323 0 3.92514 0
|
| 148 |
+
I I100 1 0.08964847 0.08884110 0.75000170 1 0 -0.351741 0 1.652782 0 0 -0.300465 0 2.108938 0 0 -0.318426 0 2.066531 0 0 -0.17895 -0.287558 0 2.136589 0
|
| 149 |
+
I I101 1 0.58964821 0.41115927 0.25000011 1 0 -0.351702 0 1.652777 0 0 -0.300437 0 2.108925 0 0 -0.318387 0 2.066505 0 0 -0.178934 -0.287529 0 2.136551 0
|
| 150 |
+
I I102 1 0.91035229 0.91115863 0.25000029 1 0 -0.351698 0 1.652781 0 0 -0.300424 0 2.108934 0 0 -0.318376 0 2.066519 0 0 -0.178932 -0.287517 0 2.136562 0
|
| 151 |
+
I I103 1 0.41035405 0.58884046 0.74999844 1 0 -0.351706 0 1.652819 0 0 -0.300432 0 2.10897 0 0 -0.318385 0 2.066554 0 0 -0.178935 -0.287522 0 2.136623 0
|
| 152 |
+
I I104 1 0.58407170 0.97804661 0.62288734 1 0 -0.421351 0 1.486691 0 0 -0.359815 0 1.88825 0 0 -0.38276 0 1.854712 0 0 -0.198447 -0.34283 0 1.910579 0
|
| 153 |
+
I I105 1 0.08407017 0.52195416 0.37711325 1 0 -0.421346 0 1.486716 0 0 -0.359802 0 1.888268 0 0 -0.382739 0 1.854714 0 0 -0.198439 -0.342824 0 1.910572 0
|
| 154 |
+
I I106 1 0.41593404 0.02195126 0.12288839 1 0 -0.421329 0 1.486695 0 0 -0.359811 0 1.888268 0 0 -0.382748 0 1.854719 0 0 -0.198442 -0.342825 0 1.910583 0
|
| 155 |
+
I I107 1 0.91592860 0.47804546 0.87711271 1 0 -0.421348 0 1.486665 0 0 -0.359798 0 1.888211 0 0 -0.382734 0 1.854658 0 0 -0.198439 -0.342814 0 1.910525 0
|
| 156 |
+
I I108 1 0.41592906 0.02195378 0.37711293 1 0 -0.42135 0 1.486664 0 0 -0.359812 0 1.888211 0 0 -0.38275 0 1.854661 0 0 -0.198451 -0.342832 0 1.910515 0
|
| 157 |
+
I I109 1 0.91593507 0.47804885 0.62288816 1 0 -0.421338 0 1.486724 0 0 -0.359803 0 1.888289 0 0 -0.382745 0 1.854742 0 0 -0.198435 -0.342821 0 1.910605 0
|
| 158 |
+
I I110 1 0.58407120 0.97804584 0.87711360 1 0 -0.42136 0 1.48671 0 0 -0.359805 0 1.888233 0 0 -0.382746 0 1.854688 0 0 -0.198449 -0.342821 0 1.910537 0
|
| 159 |
+
I I111 1 0.08407067 0.52195427 0.12288642 1 0 -0.421354 0 1.48667 0 0 -0.359817 0 1.888195 0 0 -0.382757 0 1.854646 0 0 -0.198444 -0.342836 0 1.910496 0
|
| 160 |
+
N N112 1 0.61721453 0.21073586 0.71095924 1 0 -0.220821 0 3.255754 0 0 -0.175181 0 3.576362 0 0 -0.180621 0 3.574568 0 0 -0.266723 -0.172655 0 3.576855 0
|
| 161 |
+
N N113 1 0.11721454 0.28926387 0.28904085 1 0 -0.220824 0 3.255663 0 0 -0.175164 0 3.576303 0 0 -0.180606 0 3.574509 0 0 -0.266711 -0.172628 0 3.576753 0
|
| 162 |
+
N N114 1 0.38278489 0.78926239 0.21095937 1 0 -0.220808 0 3.255831 0 0 -0.175188 0 3.576389 0 0 -0.180631 0 3.574609 0 0 -0.266716 -0.172656 0 3.576841 0
|
| 163 |
+
N N115 1 0.88278756 0.71073471 0.78903994 1 0 -0.220854 0 3.255866 0 0 -0.175251 0 3.5764 0 0 -0.18069 0 3.574607 0 0 -0.266735 -0.172718 0 3.576883 0
|
| 164 |
+
N N116 1 0.38278325 0.78926387 0.28904103 1 0 -0.220802 0 3.255784 0 0 -0.175229 0 3.576457 0 0 -0.180675 0 3.574677 0 0 -0.266746 -0.172697 0 3.5769 0
|
| 165 |
+
N N117 1 0.88278771 0.71073454 0.71095942 1 0 -0.220778 0 3.255758 0 0 -0.175112 0 3.576287 0 0 -0.180554 0 3.574497 0 0 -0.266671 -0.172577 0 3.576752 0
|
| 166 |
+
N N118 1 0.61721438 0.21073603 0.78904032 1 0 -0.220869 0 3.255759 0 0 -0.175206 0 3.576354 0 0 -0.180647 0 3.574558 0 0 -0.26673 -0.172671 0 3.576796 0
|
| 167 |
+
N N119 1 0.11721470 0.28926567 0.21095976 1 0 -0.2208 0 3.255776 0 0 -0.175202 0 3.576357 0 0 -0.180647 0 3.57457 0 0 -0.266717 -0.172667 0 3.576804 0
|
| 168 |
+
N N120 1 0.38182591 0.30070009 0.75000084 1 0 0.024932 0 3.5384 0 0 0.126637 0 3.733741 0 0 0.092371 0 3.78389 0 0 -0.129652 0.133011 0 3.71958 0
|
| 169 |
+
N N121 1 0.88182619 0.19929988 0.25000141 1 0 0.024951 0 3.538447 0 0 0.126618 0 3.733793 0 0 0.092361 0 3.783923 0 0 -0.129682 0.132994 0 3.719633 0
|
| 170 |
+
N N122 1 0.61817336 0.69929898 0.25000058 1 0 0.025096 0 3.538483 0 0 0.126671 0 3.733876 0 0 0.092468 0 3.783964 0 0 -0.129728 0.133044 0 3.71971 0
|
| 171 |
+
N N123 1 0.11817458 0.80070050 0.75000000 1 0 0.025048 0 3.538443 0 0 0.126662 0 3.733753 0 0 0.092411 0 3.783892 0 0 -0.129641 0.13304 0 3.7196 0
|
| 172 |
+
N N124 1 0.19516397 0.34118126 0.74999980 1 0 -0.484652 0 2.940608 0 0 -0.498476 0 3.171983 0 0 -0.502545 0 3.17881 0 0 -0.491165 -0.489421 0 3.171316 0
|
| 173 |
+
N N125 1 0.69516406 0.15881920 0.25000082 1 0 -0.484795 0 2.940683 0 0 -0.498622 0 3.172065 0 0 -0.502693 0 3.178887 0 0 -0.49122 -0.489567 0 3.171402 0
|
| 174 |
+
N N126 1 0.80483233 0.65881781 0.24999990 1 0 -0.484969 0 2.940779 0 0 -0.498781 0 3.172185 0 0 -0.502878 0 3.179001 0 0 -0.491246 -0.489726 0 3.171517 0
|
| 175 |
+
N N127 1 0.30483968 0.84118118 0.75000002 1 0 -0.484666 0 2.940627 0 0 -0.498486 0 3.172016 0 0 -0.502563 0 3.17884 0 0 -0.491175 -0.489432 0 3.171355 0
|
| 176 |
+
N N128 1 0.37416598 0.33525676 0.45434085 1 0 -0.273355 0 3.370626 0 0 -0.197249 0 3.661125 0 0 -0.206798 0 3.667453 0 0 -0.365158 -0.191894 0 3.65723 0
|
| 177 |
+
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
|
| 178 |
+
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
|
| 179 |
+
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
|
| 180 |
+
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
|
| 181 |
+
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
|
| 182 |
+
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
|
| 183 |
+
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
|
qmof_database/relaxed_structures/qmof-4f9ba78.cif
ADDED
|
@@ -0,0 +1,129 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH12C18(N3O2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.57811781
|
| 5 |
+
_cell_length_b 9.07366708
|
| 6 |
+
_cell_length_c 15.48453953
|
| 7 |
+
_cell_angle_alpha 89.52425981
|
| 8 |
+
_cell_angle_beta 83.27312876
|
| 9 |
+
_cell_angle_gamma 84.11730823
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH12C18(N3O2)2
|
| 12 |
+
_chemical_formula_sum 'Zn2 H24 C36 N12 O8'
|
| 13 |
+
_cell_volume 1051.83162703
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
| 120 |
+
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
|
| 121 |
+
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
|
| 122 |
+
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
|
| 123 |
+
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
|
| 124 |
+
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
|
| 125 |
+
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
|
| 126 |
+
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
|
| 127 |
+
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
|
| 128 |
+
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
|
| 129 |
+
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
|
qmof_database/relaxed_structures/qmof-52c894b.cif
ADDED
|
@@ -0,0 +1,159 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH25C20SN2ClO6
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.69420866
|
| 5 |
+
_cell_length_b 11.39526417
|
| 6 |
+
_cell_length_c 11.53278905
|
| 7 |
+
_cell_angle_alpha 95.89766131
|
| 8 |
+
_cell_angle_beta 90.00315592
|
| 9 |
+
_cell_angle_gamma 115.19033486
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH25C20SN2ClO6
|
| 12 |
+
_chemical_formula_sum 'Zn2 H50 C40 S2 N4 Cl2 O12'
|
| 13 |
+
_cell_volume 1145.38582260
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
| 120 |
+
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
|
| 121 |
+
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
|
| 122 |
+
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
|
| 123 |
+
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
|
| 124 |
+
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
|
| 125 |
+
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
|
| 126 |
+
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
|
| 127 |
+
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
|
| 128 |
+
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
|
| 129 |
+
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
|
| 130 |
+
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
|
| 131 |
+
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
|
| 132 |
+
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
|
| 133 |
+
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
|
| 134 |
+
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
|
| 135 |
+
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
|
| 136 |
+
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
|
| 137 |
+
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
|
| 138 |
+
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
|
| 139 |
+
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
|
| 140 |
+
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
|
| 141 |
+
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
|
| 142 |
+
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
|
| 143 |
+
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
|
| 144 |
+
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
|
| 145 |
+
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
|
| 146 |
+
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
|
| 147 |
+
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
|
| 148 |
+
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
|
| 149 |
+
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
|
| 150 |
+
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
|
| 151 |
+
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
|
| 152 |
+
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
|
| 153 |
+
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
|
| 154 |
+
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
|
| 155 |
+
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
|
| 156 |
+
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
|
| 157 |
+
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
|
| 158 |
+
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
|
| 159 |
+
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
|
qmof_database/relaxed_structures/qmof-5402e4d.cif
ADDED
|
@@ -0,0 +1,143 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Dy2CuH14C10S(N2O9)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.99620619
|
| 5 |
+
_cell_length_b 10.22158827
|
| 6 |
+
_cell_length_c 15.41329938
|
| 7 |
+
_cell_angle_alpha 80.87925661
|
| 8 |
+
_cell_angle_beta 80.20495479
|
| 9 |
+
_cell_angle_gamma 77.80828594
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Dy2CuH14C10S(N2O9)2
|
| 12 |
+
_chemical_formula_sum 'Dy4 Cu2 H28 C20 S2 N8 O36'
|
| 13 |
+
_cell_volume 1053.04252330
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_ddec_charge
|
| 28 |
+
_atom_site_hle17_ddec_spin_density
|
| 29 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 30 |
+
_atom_site_hle17_magmom
|
| 31 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 32 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 34 |
+
_atom_site_hse06_10hf_magmom
|
| 35 |
+
_atom_site_hse06_ddec_charge
|
| 36 |
+
_atom_site_hse06_ddec_spin_density
|
| 37 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 38 |
+
_atom_site_hse06_magmom
|
| 39 |
+
_atom_site_pbe_cm5_charge
|
| 40 |
+
_atom_site_pbe_ddec_charge
|
| 41 |
+
_atom_site_pbe_ddec_spin_density
|
| 42 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 43 |
+
_atom_site_pbe_magmom
|
| 44 |
+
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
|
| 45 |
+
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
|
| 46 |
+
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
|
| 47 |
+
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
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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 0.4152 1e-06 0.918112 0.0 0.30343 0.396479 -1.2e-05 0.945164 0.0
|
| 64 |
+
H H20 1 0.19907801 0.06961344 0.43720450 1 0.444931 -1e-06 0.835408 0.0 0.413985 1e-06 0.907066 0.0 0.423959 1e-06 0.892418 0.0 0.313063 0.406809 -2e-06 0.917561 0.0
|
| 65 |
+
H H21 1 0.80092313 0.93038237 0.56279466 1 0.444925 -1e-06 0.835408 0.0 0.413982 1e-06 0.907063 0.0 0.423958 1e-06 0.892414 0.0 0.313027 0.406751 -2e-05 0.917628 0.0
|
| 66 |
+
H H22 1 0.51483937 0.70086098 0.25187421 1 0.454734 -0.000391 0.828878 0.0 0.425786 -0.000424 0.887348 0.0 0.437438 -0.000288 0.870411 0.0 0.306406 0.417018 -0.000576 0.899987 0.0
|
| 67 |
+
H H23 1 0.48516581 0.29913586 0.74812387 1 0.454772 -0.000394 0.828811 0.0 0.425809 -0.000424 0.887309 0.0 0.437465 -0.000288 0.870365 0.0 0.306385 0.417023 -0.000569 0.89997 0.0
|
| 68 |
+
H H24 1 0.39071096 0.72634026 0.34592109 1 0.454862 2.6e-05 0.806272 0.0 0.431406 1e-05 0.864286 0.0 0.440982 1e-05 0.85001 0.0 0.323965 0.424067 -4e-06 0.875078 0.0
|
| 69 |
+
H H25 1 0.60928988 0.27365656 0.65407733 1 0.455085 2.4e-05 0.806002 0.0 0.431592 1e-05 0.864048 0.0 0.441172 1e-05 0.849768 0.0 0.323989 0.424209 -2.1e-05 0.8749 0.0
|
| 70 |
+
H H26 1 0.13078079 0.85579739 0.28026360 1 0.438646 0.000108 0.863113 0.0 0.407064 7.3e-05 0.927876 0.0 0.418422 5.9e-05 0.911244 0.0 0.303049 0.398897 6.9e-05 0.939589 0.0
|
| 71 |
+
H H27 1 0.86922351 0.14419742 0.71973347 1 0.438736 0.000109 0.863 0.0 0.407159 7.3e-05 0.927753 0.0 0.418516 5.9e-05 0.91112 0.0 0.303091 0.398999 6.8e-05 0.939452 0.0
|
| 72 |
+
H H28 1 0.09397261 0.93646498 0.36256998 1 0.447013 -1e-06 0.845034 0.0 0.419025 3e-06 0.903327 0.0 0.429873 2e-06 0.887498 0.0 0.30252 0.411157 -1.6e-05 0.914602 0.0
|
| 73 |
+
H H29 1 0.90603345 0.06352884 0.63742834 1 0.447053 -0.0 0.844961 0.0 0.418997 3e-06 0.903358 0.0 0.429845 2e-06 0.887529 0.0 0.30251 0.411148 -6e-06 0.914613 0.0
|
| 74 |
+
H H30 1 0.85418115 0.64507024 0.55697705 1 0.469023 -1.3e-05 0.81983 0.0 0.435996 -7e-06 0.884109 0.0 0.44825 -3e-06 0.866193 0.0 0.306483 0.426699 -1.2e-05 0.897774 0.0
|
| 75 |
+
H H31 1 0.14581712 0.35493060 0.44302440 1 0.469028 -1.2e-05 0.819816 0.0 0.435995 -7e-06 0.884107 0.0 0.448251 -3e-06 0.86619 0.0 0.306447 0.426667 -1.6e-05 0.897816 0.0
|
| 76 |
+
H H32 1 0.94721952 0.60066374 0.45909635 1 0.429885 -4.1e-05 0.858837 0.0 0.404646 -3e-05 0.91362 0.0 0.415624 -1.5e-05 0.8971 0.0 0.311475 0.396963 -5.4e-05 0.924992 0.0
|
| 77 |
+
H H33 1 0.05277960 0.39933913 0.54090417 1 0.429862 -3.9e-05 0.85883 0.0 0.404623 -3e-05 0.913642 0.0 0.415601 -1.5e-05 0.897122 0.0 0.311424 0.396888 -6.1e-05 0.925088 0.0
|
| 78 |
+
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|
| 79 |
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| 93 |
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| 94 |
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| 98 |
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| 100 |
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| 114 |
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| 128 |
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| 129 |
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| 130 |
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| 132 |
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| 133 |
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| 134 |
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|
| 135 |
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|
| 136 |
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|
| 137 |
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|
| 138 |
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|
| 139 |
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|
| 140 |
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|
| 141 |
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|
| 142 |
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|
| 143 |
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|
qmof_database/relaxed_structures/qmof-54a157d.cif
ADDED
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|
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|
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|
|
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|
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_LiH9(C3O4)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.58343650
|
| 5 |
+
_cell_length_b 7.41995835
|
| 6 |
+
_cell_length_c 9.03201352
|
| 7 |
+
_cell_angle_alpha 85.34748339
|
| 8 |
+
_cell_angle_beta 79.54116566
|
| 9 |
+
_cell_angle_gamma 72.38303632
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural LiH9(C3O4)2
|
| 12 |
+
_chemical_formula_sum 'Li2 H18 C12 O16'
|
| 13 |
+
_cell_volume 413.36349386
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
qmof_database/relaxed_structures/qmof-5c3a722.cif
ADDED
|
@@ -0,0 +1,172 @@
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|
|
|
|
|
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|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
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|
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
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|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH13C8S2N2ClO4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 5.81948855
|
| 5 |
+
_cell_length_b 9.63156735
|
| 6 |
+
_cell_length_c 22.19400000
|
| 7 |
+
_cell_angle_alpha 90.00000000
|
| 8 |
+
_cell_angle_beta 90.00000000
|
| 9 |
+
_cell_angle_gamma 90.00000000
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH13C8S2N2ClO4
|
| 12 |
+
_chemical_formula_sum 'Zn4 H52 C32 S8 N8 Cl4 O16'
|
| 13 |
+
_cell_volume 1243.99136357
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_charge
|
| 43 |
+
_atom_site_pbe_bader_spin_density
|
| 44 |
+
_atom_site_pbe_cm5_charge
|
| 45 |
+
_atom_site_pbe_ddec_charge
|
| 46 |
+
_atom_site_pbe_ddec_spin_density
|
| 47 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 48 |
+
_atom_site_pbe_magmom
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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 0.119043 0 1.044146 0 0.116433 0 0.085239 0.114855 0 1.045961 0
|
| 58 |
+
H H9 1 0.19798303 0.07394331 0.29711273 1 0 0.107445 0 0.975797 0 0 0.116751 0 1.044729 0 0 0.118953 0 1.044183 0 0.116165 0 0.085201 0.114766 0 1.046001 0
|
| 59 |
+
H H10 1 0.30202310 0.92605177 0.79711183 1 0 0.107536 0 0.975757 0 0 0.116842 0 1.044683 0 0 0.119041 0 1.044136 0 0.116257 0 0.085259 0.114856 0 1.045949 0
|
| 60 |
+
H H11 1 0.80202237 0.57394605 0.20288952 1 0 0.107545 0 0.975783 0 0 0.116839 0 1.044716 0 0 0.119038 0 1.044171 0 0.116416 0 0.085241 0.114852 0 1.045983 0
|
| 61 |
+
H H12 1 0.86387317 0.04501448 0.73614535 1 0 0.110521 0 0.963208 0 0 0.119644 0 1.029219 0 0 0.122239 0 1.027121 0 0.176354 0 0.109362 0.117693 0 1.030886 0
|
| 62 |
+
H H13 1 0.36386359 0.45498618 0.26385374 1 0 0.110506 0 0.963284 0 0 0.119668 0 1.029232 0 0 0.122251 0 1.027137 0 0.176326 0 0.109396 0.117714 0 1.030899 0
|
| 63 |
+
H H14 1 0.13612365 0.54501929 0.76385059 1 0 0.110492 0 0.963366 0 0 0.119618 0 1.029357 0 0 0.122186 0 1.027254 0 0.176406 0 0.109355 0.117659 0 1.03102 0
|
| 64 |
+
H H15 1 0.63612979 0.95498579 0.23614716 1 0 0.110496 0 0.963247 0 0 0.119669 0 1.029215 0 0 0.122238 0 1.027109 0 0.176326 0 0.109377 0.117709 0 1.03088 0
|
| 65 |
+
H H16 1 0.98511406 0.20884348 0.71163918 1 0 0.095612 0 0.937537 0 0 0.103898 0 1.006701 0 0 0.105454 0 1.006401 0 0.115133 0 0.103716 0.102461 0 1.007592 0
|
| 66 |
+
H H17 1 0.48511823 0.29115926 0.28836127 1 0 0.09561 0 0.937558 0 0 0.103891 0 1.006729 0 0 0.105437 0 1.006426 0 0.115109 0 0.103719 0.102456 0 1.007618 0
|
| 67 |
+
H H18 1 0.01488791 0.70884829 0.78835947 1 0 0.095605 0 0.93754 0 0 0.103886 0 1.00673 0 0 0.105416 0 1.006419 0 0.115068 0 0.103678 0.102439 0 1.007615 0
|
| 68 |
+
H H19 1 0.51488889 0.79115576 0.21163963 1 0 0.095615 0 0.937506 0 0 0.103896 0 1.006702 0 0 0.105427 0 1.00639 0 0.115154 0 0.103713 0.102451 0 1.007589 0
|
| 69 |
+
H H20 1 0.65567102 0.42134679 0.81190998 1 0 0.087342 0 0.911595 0 0 0.097646 0 0.970895 0 0 0.099319 0 0.970583 0 0.125303 0 0.12042 0.096132 0 0.971785 0
|
| 70 |
+
H H21 1 0.15568550 0.07864660 0.18809318 1 0 0.087304 0 0.911583 0 0 0.097603 0 0.970913 0 0 0.099273 0 0.970604 0 0.125226 0 0.120387 0.096089 0 0.971802 0
|
| 71 |
+
H H22 1 0.34432579 0.92135679 0.68809273 1 0 0.08727 0 0.911567 0 0 0.097566 0 0.97091 0 0 0.099236 0 0.970598 0 0.125195 0 0.120396 0.096057 0 0.9718 0
|
| 72 |
+
H H23 1 0.84432678 0.57865037 0.31191088 1 0 0.087346 0 0.911567 0 0 0.097672 0 0.970854 0 0 0.09935 0 0.970539 0 0.125236 0 0.120423 0.096159 0 0.971742 0
|
| 73 |
+
H H24 1 0.94509508 0.26848382 0.80668829 1 0 0.310574 0 0.905001 0 0 0.288084 0 0.971721 0 0 0.297567 0 0.964193 0 0.550642 0 0.304727 0.281326 0 0.977023 0
|
| 74 |
+
H H25 1 0.44509582 0.23151061 0.19331306 1 0 0.310603 0 0.904989 0 0 0.288102 0 0.971708 0 0 0.297575 0 0.964187 0 0.550626 0 0.304717 0.281344 0 0.977011 0
|
| 75 |
+
H H26 1 0.05490517 0.76849278 0.69331035 1 0 0.310588 0 0.904954 0 0 0.288088 0 0.971698 0 0 0.29755 0 0.964178 0 0.550585 0 0.304695 0.281329 0 0.977001 0
|
| 76 |
+
H H27 1 0.55490272 0.73151334 0.30668920 1 0 0.310543 0 0.905072 0 0 0.288024 0 0.971809 0 0 0.297505 0 0.964286 0 0.550592 0 0.304686 0.281264 0 0.977111 0
|
| 77 |
+
H H28 1 0.74553803 0.14630641 0.82312472 1 0 0.300166 0 0.884071 0 0 0.276979 0 0.955589 0 0 0.285311 0 0.94894 0 0.505925 0 0.298367 0.270982 0 0.960598 0
|
| 78 |
+
H H29 1 0.24554048 0.35368595 0.17687528 1 0 0.300102 0 0.884263 0 0 0.276942 0 0.955742 0 0 0.285269 0 0.949095 0 0.505521 0 0.298325 0.270945 0 0.960755 0
|
| 79 |
+
H H30 1 0.25446222 0.64631848 0.67687348 1 0 0.300118 0 0.88416 0 0 0.276955 0 0.955665 0 0 0.285269 0 0.949022 0 0.504955 0 0.298352 0.270957 0 0.960679 0
|
| 80 |
+
H H31 1 0.75445977 0.85368868 0.32312607 1 0 0.300135 0 0.884142 0 0 0.276948 0 0.955663 0 0 0.285277 0 0.949022 0 0.505793 0 0.298348 0.270949 0 0.960681 0
|
| 81 |
+
H H32 1 0.16094370 0.88182740 0.97542129 1 0 0.235426 0 0.968177 0 0 0.216196 0 1.045882 0 0 0.222373 0 1.042514 0 0.467254 0 0.270028 0.211708 0 1.048556 0
|
| 82 |
+
H H33 1 0.66095499 0.61817249 0.02457781 1 0 0.235397 0 0.968104 0 0 0.216142 0 1.045865 0 0 0.222324 0 1.042495 0 0.467166 0 0.27002 0.211652 0 1.04854 0
|
| 83 |
+
H H34 1 0.83904624 0.38182986 0.52457871 1 0 0.235405 0 0.968109 0 0 0.216144 0 1.045847 0 0 0.222323 0 1.042478 0 0.46739 0 0.270035 0.211655 0 1.048522 0
|
| 84 |
+
H H35 1 0.33904698 0.11817599 0.47542174 1 0 0.235382 0 0.968113 0 0 0.21614 0 1.045861 0 0 0.222321 0 1.042492 0 0.46705 0 0.27001 0.21165 0 1.048536 0
|
| 85 |
+
H H36 1 0.30799958 0.84857944 0.09617735 1 0 0.088505 0 0.95988 0 0 0.098322 0 1.032952 0 0 0.099756 0 1.032796 0 0.093069 0 0.083335 0.097538 0 1.032613 0
|
| 86 |
+
H H37 1 0.80800228 0.65141838 0.90381905 1 0 0.088451 0 0.959942 0 0 0.098235 0 1.033088 0 0 0.099665 0 1.032932 0 0.093113 0 0.083296 0.097451 0 1.032748 0
|
| 87 |
+
H H38 1 0.69200239 0.34858190 0.40382175 1 0 0.088521 0 0.959923 0 0 0.0983 0 1.033023 0 0 0.099734 0 1.032867 0 0.093122 0 0.083312 0.097516 0 1.032685 0
|
| 88 |
+
H H39 1 0.19199797 0.15142603 0.59617735 1 0 0.088508 0 0.959817 0 0 0.098324 0 1.032901 0 0 0.099763 0 1.032745 0 0.093007 0 0.083327 0.097541 0 1.032562 0
|
| 89 |
+
H H40 1 0.48329849 0.99544027 0.11579301 1 0 0.113777 0 0.951529 0 0 0.127374 0 1.014196 0 0 0.129335 0 1.01356 0 0.113974 0 0.099332 0.12594 0 1.014634 0
|
| 90 |
+
H H41 1 0.98329947 0.50455962 0.88420474 1 0 0.113765 0 0.951532 0 0 0.127363 0 1.014225 0 0 0.129314 0 1.0136 0 0.11399 0 0.099316 0.125929 0 1.014663 0
|
| 91 |
+
H H42 1 0.51670176 0.49544169 0.38420564 1 0 0.113766 0 0.951543 0 0 0.12736 0 1.014199 0 0 0.129312 0 1.013573 0 0.114031 0 0.099312 0.125927 0 1.014636 0
|
| 92 |
+
H H43 1 0.01670422 0.00456624 0.61579616 1 0 0.113783 0 0.951581 0 0 0.127385 0 1.014234 0 0 0.129338 0 1.013608 0 0.114056 0 0.099341 0.125951 0 1.014673 0
|
| 93 |
+
H H44 1 0.59678784 0.01491138 0.94311661 1 0 0.095246 0 0.949171 0 0 0.105661 0 1.015521 0 0 0.107082 0 1.014848 0 0.095308 0 0.100154 0.104469 0 1.016319 0
|
| 94 |
+
H H45 1 0.09680232 0.48508304 0.05687844 1 0 0.09529 0 0.949155 0 0 0.1056 0 1.015666 0 0 0.107033 0 1.014964 0 0.095223 0 0.100178 0.104412 0 1.016451 0
|
| 95 |
+
H H46 1 0.40320382 0.51491619 0.55688069 1 0 0.095268 0 0.949204 0 0 0.105625 0 1.015624 0 0 0.107048 0 1.014935 0 0.095213 0 0.100151 0.104435 0 1.01642 0
|
| 96 |
+
H H47 1 0.90320137 0.98508474 0.44312021 1 0 0.095257 0 0.94919 0 0 0.105606 0 1.015616 0 0 0.107036 0 1.014919 0 0.095231 0 0.100158 0.104415 0 1.016409 0
|
| 97 |
+
H H48 1 0.49489916 0.84317741 0.92809093 1 0 0.081039 0 0.959235 0 0 0.091675 0 1.032076 0 0 0.092425 0 1.032168 0 0.083195 0 0.096863 0.091031 0 1.032101 0
|
| 98 |
+
H H49 1 0.99491733 0.65681729 0.07190727 1 0 0.081094 0 0.959145 0 0 0.091722 0 1.031965 0 0 0.092472 0 1.03206 0 0.083302 0 0.09685 0.09107 0 1.031996 0
|
| 99 |
+
H H50 1 0.50508906 0.34318402 0.57190862 1 0 0.081107 0 0.959173 0 0 0.091728 0 1.031995 0 0 0.092476 0 1.032086 0 0.083282 0 0.096863 0.091081 0 1.032022 0
|
| 100 |
+
H H51 1 0.00508292 0.15682079 0.42809183 1 0 0.081071 0 0.959172 0 0 0.091674 0 1.032011 0 0 0.092421 0 1.032107 0 0.083232 0 0.096841 0.091027 0 1.032039 0
|
| 101 |
+
H H52 1 0.08516040 0.03649666 0.05318239 1 0 0.091481 0 0.916458 0 0 0.098364 0 0.983988 0 0 0.100791 0 0.982449 0 0.098648 0 0.117023 0.096339 0 0.98554 0
|
| 102 |
+
H H53 1 0.58517170 0.46349985 0.94681716 1 0 0.091444 0 0.916454 0 0 0.098335 0 0.983997 0 0 0.10076 0 0.982458 0 0.098651 0 0.117026 0.096321 0 0.985541 0
|
| 103 |
+
H H54 1 0.91483469 0.53650043 0.44681806 1 0 0.09148 0 0.916438 0 0 0.098373 0 0.983965 0 0 0.100799 0 0.982427 0 0.098627 0 0.117041 0.096357 0 0.985512 0
|
| 104 |
+
H H55 1 0.41483199 0.96350466 0.55318284 1 0 0.091431 0 0.916503 0 0 0.098328 0 0.984041 0 0 0.100753 0 0.982501 0 0.098697 0 0.117025 0.096297 0 0.985598 0
|
| 105 |
+
C C56 1 0.83495310 0.15659134 0.73115121 1 0 -0.021328 0 3.514121 0 0 -0.07568 0 3.776872 0 0 -0.071603 0 3.784438 0 0.078396 0 -0.059081 -0.078254 0 3.77194 0
|
| 106 |
+
C C57 1 0.33495040 0.34340932 0.26885014 1 0 -0.021399 0 3.514285 0 0 -0.075766 0 3.777043 0 0 -0.071651 0 3.784543 0 0.078479 0 -0.059157 -0.07834 0 3.772111 0
|
| 107 |
+
C C58 1 0.16504887 0.65659615 0.76884699 1 0 -0.02149 0 3.514418 0 0 -0.075802 0 3.777163 0 0 -0.071615 0 3.784536 0 0.078324 0 -0.059136 -0.078326 0 3.772156 0
|
| 108 |
+
C C59 1 0.66504813 0.84340686 0.23115256 1 0 -0.021326 0 3.514221 0 0 -0.075749 0 3.77705 0 0 -0.071541 0 3.784439 0 0.078296 0 -0.059122 -0.078281 0 3.772055 0
|
| 109 |
+
C C60 1 0.60043765 0.32736209 0.78770524 1 0 0.033962 0 3.524425 0 0 0.012464 0 3.767119 0 0 0.012209 0 3.777442 0 0.212527 0 0.010066 0.012696 0 3.76026 0
|
| 110 |
+
C C61 1 0.10044182 0.17263234 0.21229567 1 0 0.034136 0 3.524277 0 0 0.012615 0 3.766927 0 0 0.012357 0 3.777244 0 0.212553 0 0.010098 0.012847 0 3.760073 0
|
| 111 |
+
C C62 1 0.39956260 0.82736897 0.71229476 1 0 0.034381 0 3.524014 0 0 0.012855 0 3.766722 0 0 0.012579 0 3.77703 0 0.212531 0 0.01014 0.013067 0 3.759891 0
|
| 112 |
+
C C63 1 0.89956015 0.67263403 0.28770614 1 0 0.034185 0 3.524314 0 0 0.012631 0 3.766976 0 0 0.012368 0 3.777312 0 0.212528 0 0.010052 0.012862 0 3.760118 0
|
| 113 |
+
C C64 1 0.56339315 0.35818885 0.72111381 1 0 -0.198524 0 3.638934 0 0 -0.240688 0 3.897127 0 0 -0.241547 0 3.907199 0 -0.124313 0 -0.158041 -0.240107 0 3.891038 0
|
| 114 |
+
C C65 1 0.06339389 0.14180870 0.27888889 1 0 -0.198402 0 3.638767 0 0 -0.240485 0 3.896932 0 0 -0.241358 0 3.907031 0 -0.124126 0 -0.157941 -0.23988 0 3.890773 0
|
| 115 |
+
C C66 1 0.43661053 0.85818950 0.77888754 1 0 -0.198632 0 3.638798 0 0 -0.240764 0 3.896962 0 0 -0.241616 0 3.907036 0 -0.124157 0 -0.158087 -0.240194 0 3.890921 0
|
| 116 |
+
C C67 1 0.93660636 0.64180831 0.22111427 1 0 -0.198558 0 3.638863 0 0 -0.240659 0 3.897012 0 0 -0.241518 0 3.907094 0 -0.124311 0 -0.158025 -0.240087 0 3.890949 0
|
| 117 |
+
C C68 1 0.38073964 0.27413607 0.81882446 1 0 0.649873 0 3.850953 0 0 0.593264 0 4.160592 0 0 0.626834 0 4.153521 0 1.614765 0 0.217595 0.570109 0 4.164984 0
|
| 118 |
+
C C69 1 0.88072516 0.22584486 0.18117915 1 0 0.649691 0 3.851145 0 0 0.593146 0 4.160664 0 0 0.626715 0 4.153592 0 1.614182 0 0.21756 0.569991 0 4.16506 0
|
| 119 |
+
C C70 1 0.61926576 0.77414711 0.68117554 1 0 0.649682 0 3.851069 0 0 0.59307 0 4.160694 0 0 0.62664 0 4.153624 0 1.614587 0 0.217552 0.569922 0 4.165085 0
|
| 120 |
+
C C71 1 0.11925618 0.72586421 0.31882536 1 0 0.649609 0 3.850981 0 0 0.593011 0 4.160571 0 0 0.626579 0 4.15351 0 1.614767 0 0.217582 0.569857 0 4.164958 0
|
| 121 |
+
C C72 1 0.49970886 0.92718866 0.96135397 1 0 -0.01818 0 3.601025 0 0 -0.071662 0 3.863626 0 0 -0.066638 0 3.873318 0 0.219168 0 -0.069499 -0.075112 0 3.857342 0
|
| 122 |
+
C C73 1 0.99972016 0.57280708 0.03864243 1 0 -0.01838 0 3.600989 0 0 -0.071736 0 3.863491 0 0 -0.066715 0 3.873205 0 0.218657 0 -0.069536 -0.075175 0 3.857202 0
|
| 123 |
+
C C74 1 0.50028451 0.42719423 0.53864468 1 0 -0.018311 0 3.601177 0 0 -0.071703 0 3.86365 0 0 -0.066666 0 3.873332 0 0.219015 0 -0.069458 -0.075152 0 3.857367 0
|
| 124 |
+
C C75 1 0.00028009 0.07281162 0.46135622 1 0 -0.018309 0 3.601159 0 0 -0.071592 0 3.863561 0 0 -0.066563 0 3.873262 0 0.21864 0 -0.069489 -0.075037 0 3.857272 0
|
| 125 |
+
C C76 1 0.26450950 0.02987987 0.03751915 1 0 0.017089 0 3.599246 0 0 -0.002488 0 3.841231 0 0 -0.003592 0 3.853691 0 0.301381 0 -0.000692 -0.001914 0 3.833108 0
|
| 126 |
+
C C77 1 0.76451392 0.47011975 0.96247905 1 0 0.017146 0 3.599178 0 0 -0.002424 0 3.841211 0 0 -0.003512 0 3.853651 0 0.301331 0 -0.000715 -0.001855 0 3.833078 0
|
| 127 |
+
C C78 1 0.73548903 0.52988261 0.46248085 1 0 0.017113 0 3.599209 0 0 -0.002488 0 3.841211 0 0 -0.003586 0 3.853661 0 0.301346 0 -0.000665 -0.00192 0 3.833084 0
|
| 128 |
+
C C79 1 0.23548461 0.97012040 0.53752050 1 0 0.017189 0 3.599129 0 0 -0.00244 0 3.841217 0 0 -0.003529 0 3.853657 0 0.301343 0 -0.000721 -0.001863 0 3.833093 0
|
| 129 |
+
C C80 1 0.40870258 0.93591725 0.07854690 1 0 -0.174172 0 3.616693 0 0 -0.217309 0 3.880582 0 0 -0.217233 0 3.89024 0 -0.161776 0 -0.153393 -0.217069 0 3.873323 0
|
| 130 |
+
C C81 1 0.90869669 0.56407849 0.92145039 1 0 -0.174041 0 3.616679 0 0 -0.217235 0 3.880715 0 0 -0.21715 0 3.890372 0 -0.161988 0 -0.153319 -0.216997 0 3.87346 0
|
| 131 |
+
C C82 1 0.59130110 0.43591971 0.42145264 1 0 -0.174228 0 3.616834 0 0 -0.217286 0 3.880645 0 0 -0.217212 0 3.890319 0 -0.161939 0 -0.153362 -0.217047 0 3.873388 0
|
| 132 |
+
C C83 1 0.09129496 0.06408614 0.57854781 1 0 -0.174217 0 3.616672 0 0 -0.217355 0 3.88056 0 0 -0.217283 0 3.890224 0 -0.161862 0 -0.153384 -0.217115 0 3.873301 0
|
| 133 |
+
C C84 1 0.35624265 0.17969350 0.03345814 1 0 0.671404 0 3.815795 0 0 0.61967 0 4.112284 0 0 0.653751 0 4.10578 0 1.604557 0 0.215002 0.596279 0 4.116513 0
|
| 134 |
+
C C85 1 0.85624019 0.32030716 0.96653600 1 0 0.671504 0 3.81559 0 0 0.619812 0 4.112027 0 0 0.653892 0 4.105525 0 1.604494 0 0.215059 0.596421 0 4.116257 0
|
| 135 |
+
C C86 1 0.64375589 0.67969415 0.46653645 1 0 0.671596 0 3.815193 0 0 0.619824 0 4.111783 0 0 0.653904 0 4.105279 0 1.604566 0 0.215077 0.596433 0 4.116014 0
|
| 136 |
+
C C87 1 0.14376006 0.82030886 0.53345904 1 0 0.671407 0 3.815967 0 0 0.6197 0 4.112412 0 0 0.653785 0 4.105906 0 1.604652 0 0.215058 0.59631 0 4.116638 0
|
| 137 |
+
S S88 1 0.58426097 0.18909487 0.68563441 1 0 -0.007256 0 2.237414 0 0 -0.000461 0 2.579617 0 0 -0.004086 0 2.578199 0 0.002508 0 -0.006778 0.002523 0 2.581652 0
|
| 138 |
+
S S89 1 0.08425998 0.31090059 0.31436604 1 0 -0.007253 0 2.237501 0 0 -0.000477 0 2.579735 0 0 -0.00411 0 2.578297 0 0.002427 0 -0.006769 0.0025 0 2.581765 0
|
| 139 |
+
S S90 1 0.41574272 0.68909553 0.81436289 1 0 -0.007185 0 2.237542 0 0 -0.000395 0 2.579739 0 0 -0.004066 0 2.578267 0 0.002678 0 -0.006749 0.002577 0 2.581757 0
|
| 140 |
+
S S91 1 0.91574542 0.81090229 0.18563666 1 0 -0.007232 0 2.237428 0 0 -0.000444 0 2.579666 0 0 -0.004113 0 2.578201 0 0.002682 0 -0.006751 0.002525 0 2.581688 0
|
| 141 |
+
S S92 1 0.63993252 0.86866755 0.03138010 1 0 -0.048019 0 2.244912 0 0 -0.035825 0 2.596496 0 0 -0.039255 0 2.593105 0 -0.054371 0 -0.021029 -0.033273 0 2.59906 0
|
| 142 |
+
S S93 1 0.13993670 0.63133442 0.96861539 1 0 -0.048122 0 2.244912 0 0 -0.035834 0 2.59638 0 0 -0.03926 0 2.592989 0 -0.053862 0 -0.021041 -0.033287 0 2.598944 0
|
| 143 |
+
S S94 1 0.36006601 0.36867001 0.46861809 1 0 -0.048013 0 2.244978 0 0 -0.035834 0 2.596479 0 0 -0.039266 0 2.593086 0 -0.05421 0 -0.021042 -0.033284 0 2.599045 0
|
| 144 |
+
S S95 1 0.86005668 0.13133273 0.53138236 1 0 -0.047983 0 2.24505 0 0 -0.035795 0 2.596523 0 0 -0.039223 0 2.593133 0 -0.053921 0 -0.02102 -0.033245 0 2.599087 0
|
| 145 |
+
N N96 1 0.78965015 0.22186420 0.79160314 1 0 -0.302762 0 3.296188 0 0 -0.239285 0 3.503455 0 0 -0.253289 0 3.510855 0 -1.084265 0 -0.476395 -0.229599 0 3.498574 0
|
| 146 |
+
N N97 1 0.28964745 0.27813126 0.20839731 1 0 -0.302622 0 3.296208 0 0 -0.239275 0 3.503699 0 0 -0.253257 0 3.511054 0 -1.08378 0 -0.476316 -0.229593 0 3.498817 0
|
| 147 |
+
N N98 1 0.21035354 0.72187316 0.70839506 1 0 -0.302617 0 3.296124 0 0 -0.239271 0 3.50359 0 0 -0.253214 0 3.510869 0 -1.083275 0 -0.476292 -0.229592 0 3.498701 0
|
| 148 |
+
N N99 1 0.71035108 0.77813088 0.29160449 1 0 -0.302739 0 3.296367 0 0 -0.239275 0 3.503728 0 0 -0.25331 0 3.511102 0 -1.084147 0 -0.476344 -0.2296 0 3.498835 0
|
| 149 |
+
N N100 1 0.26409194 0.96913510 0.97661800 1 0 -0.42705 0 3.33077 0 0 -0.345863 0 3.575387 0 0 -0.365595 0 3.585392 0 -1.113398 0 -0.481046 -0.332455 0 3.5688 0
|
| 150 |
+
N N101 1 0.76410151 0.53086168 0.02338019 1 0 -0.426917 0 3.330569 0 0 -0.345719 0 3.575186 0 0 -0.365467 0 3.585219 0 -1.113178 0 -0.480998 -0.332314 0 3.568601 0
|
| 151 |
+
N N102 1 0.73589972 0.46913756 0.52338245 1 0 -0.427002 0 3.330625 0 0 -0.345744 0 3.575179 0 0 -0.36548 0 3.585186 0 -1.113484 0 -0.481096 -0.332337 0 3.568596 0
|
| 152 |
+
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
|
| 153 |
+
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
|
| 154 |
+
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
|
| 155 |
+
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
|
| 156 |
+
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
|
| 157 |
+
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
|
| 158 |
+
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
|
| 159 |
+
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
|
| 160 |
+
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
|
| 161 |
+
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
|
| 162 |
+
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
|
| 163 |
+
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
|
| 164 |
+
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
|
| 165 |
+
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
|
| 166 |
+
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
|
| 167 |
+
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
|
| 168 |
+
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
|
| 169 |
+
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
|
| 170 |
+
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
|
| 171 |
+
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
|
| 172 |
+
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
|
qmof_database/relaxed_structures/qmof-63c3734.cif
ADDED
|
@@ -0,0 +1,159 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH22(C17N3)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.35291568
|
| 5 |
+
_cell_length_b 10.74278368
|
| 6 |
+
_cell_length_c 21.39250285
|
| 7 |
+
_cell_angle_alpha 86.30683965
|
| 8 |
+
_cell_angle_beta 89.99892724
|
| 9 |
+
_cell_angle_gamma 90.00042096
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH22(C17N3)2
|
| 12 |
+
_chemical_formula_sum 'Zn2 H44 C68 N12'
|
| 13 |
+
_cell_volume 1686.30133719
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Zn Zn0 1 0.99998504 0.00000774 0.99999765 1 1.312383 0 0.725123 0.783194 0 2.516028 0
|
| 35 |
+
Zn Zn1 1 0.49999926 0.49999814 0.50000227 1 1.312486 0 0.725174 0.783284 0 2.515953 0
|
| 36 |
+
H H2 1 0.90226641 0.95862742 0.76228865 1 0.095351 0 0.107803 0.113444 0 0.996037 0
|
| 37 |
+
H H3 1 0.40226604 0.54137181 0.73771429 1 0.095308 0 0.107745 0.113421 0 0.996025 0
|
| 38 |
+
H H4 1 0.09774026 0.04137736 0.23771496 1 0.095281 0 0.107741 0.113417 0 0.996098 0
|
| 39 |
+
H H5 1 0.59774335 0.45862093 0.26228886 1 0.095376 0 0.107769 0.113407 0 0.996058 0
|
| 40 |
+
H H6 1 0.08014874 0.61684138 0.86137290 1 0.104471 0 0.107127 0.113161 0 0.99941 0
|
| 41 |
+
H H7 1 0.58012500 0.88316005 0.63862585 1 0.104476 0 0.107117 0.113112 0 0.999609 0
|
| 42 |
+
H H8 1 0.91987561 0.38316928 0.13862837 1 0.104525 0 0.107089 0.113021 0 0.99963 0
|
| 43 |
+
H H9 1 0.41986536 0.11682985 0.36137027 1 0.104613 0 0.107107 0.113046 0 0.999457 0
|
| 44 |
+
H H10 1 0.07410519 0.72991194 0.95887791 1 0.075546 0 0.110263 0.071402 0 1.034726 0
|
| 45 |
+
H H11 1 0.57407675 0.77008383 0.54112130 1 0.075628 0 0.110286 0.071463 0 1.035088 0
|
| 46 |
+
H H12 1 0.92591101 0.27007813 0.04112430 1 0.075711 0 0.110282 0.071451 0 1.035058 0
|
| 47 |
+
H H13 1 0.42589592 0.22991962 0.45887810 1 0.075472 0 0.110312 0.071533 0 1.035084 0
|
| 48 |
+
H H14 1 0.79661720 0.60906616 0.00517365 1 0.039367 0 0.094043 0.095904 0 1.025895 0
|
| 49 |
+
H H15 1 0.29660409 0.89093340 0.49482537 1 0.039513 0 0.094024 0.095828 0 1.02592 0
|
| 50 |
+
H H16 1 0.20337043 0.39094434 0.99482152 1 0.039472 0 0.093995 0.095767 0 1.02589 0
|
| 51 |
+
H H17 1 0.70335499 0.10904228 0.50518012 1 0.039795 0 0.093998 0.095822 0 1.025898 0
|
| 52 |
+
H H18 1 0.07402619 0.88144772 0.68725852 1 0.057964 0 0.099361 0.095957 0 1.014633 0
|
| 53 |
+
H H19 1 0.57402382 0.61855405 0.81273740 1 0.057943 0 0.099362 0.095907 0 1.014807 0
|
| 54 |
+
H H20 1 0.92596824 0.11856029 0.31273431 1 0.058004 0 0.099343 0.095889 0 1.014907 0
|
| 55 |
+
H H21 1 0.42597605 0.38143928 0.18726106 1 0.058043 0 0.099365 0.095904 0 1.014954 0
|
| 56 |
+
H H22 1 0.21476213 0.60437039 0.02979998 1 0.073488 0 0.095041 0.097764 0 1.01886 0
|
| 57 |
+
H H23 1 0.71477170 0.89561389 0.47019987 1 0.073639 0 0.095046 0.097676 0 1.018702 0
|
| 58 |
+
H H24 1 0.78523094 0.39562435 0.97019473 1 0.073616 0 0.095065 0.097738 0 1.018657 0
|
| 59 |
+
H H25 1 0.28523497 0.10436128 0.52980234 1 0.073634 0 0.095013 0.097646 0 1.018666 0
|
| 60 |
+
H H26 1 0.91152232 0.05814417 0.86438328 1 0.100759 0 0.114929 0.087684 0 1.006383 0
|
| 61 |
+
H H27 1 0.41151142 0.44184966 0.63561865 1 0.100705 0 0.114946 0.087701 0 1.006189 0
|
| 62 |
+
H H28 1 0.08849251 0.94184803 0.13562408 1 0.100904 0 0.114935 0.087669 0 1.006204 0
|
| 63 |
+
H H29 1 0.58848709 0.55815072 0.36437560 1 0.100745 0 0.114962 0.087705 0 1.006156 0
|
| 64 |
+
H H30 1 0.90488015 0.53622040 0.78383700 1 0.075125 0 0.098928 0.095365 0 1.010354 0
|
| 65 |
+
H H31 1 0.40485432 0.96378076 0.71616548 1 0.075111 0 0.098955 0.095423 0 1.010226 0
|
| 66 |
+
H H32 1 0.09513333 0.46378682 0.21616942 1 0.075099 0 0.098952 0.09543 0 1.010326 0
|
| 67 |
+
H H33 1 0.59511563 0.03620786 0.28383345 1 0.075216 0 0.098908 0.095257 0 1.010431 0
|
| 68 |
+
H H34 1 0.97286280 0.55905895 0.58349034 1 0.087836 0 0.096751 0.094906 0 1.022414 0
|
| 69 |
+
H H35 1 0.47285446 0.94093430 0.91651035 1 0.08785 0 0.096716 0.094921 0 1.022386 0
|
| 70 |
+
H H36 1 0.02715204 0.44093547 0.41651421 1 0.087748 0 0.096677 0.094834 0 1.022435 0
|
| 71 |
+
H H37 1 0.52714541 0.05907317 0.08348670 1 0.087637 0 0.096687 0.094877 0 1.022457 0
|
| 72 |
+
H H38 1 0.06473597 0.78166276 0.58681831 1 0.045463 0 0.092991 0.089156 0 1.067075 0
|
| 73 |
+
H H39 1 0.56473910 0.71834177 0.91317760 1 0.04551 0 0.093017 0.089239 0 1.067099 0
|
| 74 |
+
H H40 1 0.93524895 0.21833382 0.41318390 1 0.045596 0 0.092968 0.089103 0 1.067125 0
|
| 75 |
+
H H41 1 0.43525941 0.28166099 0.08681992 1 0.045437 0 0.092997 0.089175 0 1.06711 0
|
| 76 |
+
H H42 1 0.89343301 0.43659828 0.68236857 1 0.095625 0 0.099901 0.098599 0 0.995229 0
|
| 77 |
+
H H43 1 0.39340012 0.06340003 0.81763427 1 0.095625 0 0.099854 0.098526 0 0.994972 0
|
| 78 |
+
H H44 1 0.10659542 0.56339812 0.31763504 1 0.09563 0 0.099885 0.098609 0 0.994963 0
|
| 79 |
+
H H45 1 0.60657935 0.93660390 0.18236138 1 0.09568 0 0.099868 0.098568 0 0.995103 0
|
| 80 |
+
C C46 1 0.51172660 0.75454378 0.03662309 1 0.27823 0 -0.063864 -0.225059 0 4.248709 0
|
| 81 |
+
C C47 1 0.01172751 0.74545658 0.46337648 1 0.27818 0 -0.063867 -0.22497 0 4.24877 0
|
| 82 |
+
C C48 1 0.48829095 0.24548782 0.96338191 1 0.277499 0 -0.063843 -0.224602 0 4.248509 0
|
| 83 |
+
C C49 1 0.98827644 0.25453095 0.53661636 1 0.278057 0 -0.063864 -0.224876 0 4.248555 0
|
| 84 |
+
C C50 1 0.94498937 0.90442775 0.80454346 1 -0.133234 0 -0.081659 -0.173492 0 3.950176 0
|
| 85 |
+
C C51 1 0.44497994 0.59557134 0.69545439 1 -0.067079 0 -0.081704 -0.173687 0 3.950754 0
|
| 86 |
+
C C52 1 0.05502546 0.09557517 0.19546015 1 -0.067413 0 -0.081729 -0.173696 0 3.950476 0
|
| 87 |
+
C C53 1 0.55501993 0.40442036 0.30454220 1 -0.067179 0 -0.081782 -0.173649 0 3.950716 0
|
| 88 |
+
C C54 1 0.03820427 0.71431041 0.85949246 1 -0.100949 0 -0.082685 -0.174827 0 3.947229 0
|
| 89 |
+
C C55 1 0.53818709 0.78569827 0.64050669 1 -0.10103 0 -0.082822 -0.1749 0 3.947016 0
|
| 90 |
+
C C56 1 0.96181872 0.28570374 0.14051068 1 -0.101508 0 -0.082734 -0.174692 0 3.946949 0
|
| 91 |
+
C C57 1 0.46181142 0.21429506 0.35949177 1 -0.101674 0 -0.082699 -0.17463 0 3.946683 0
|
| 92 |
+
C C58 1 0.99152797 0.77796068 0.80237495 1 0.040142 0 0.016714 0.118229 0 3.984529 0
|
| 93 |
+
C C59 1 0.49150101 0.72203554 0.69762483 1 0.040528 0 0.016794 0.118365 0 3.984438 0
|
| 94 |
+
C C60 1 0.00849094 0.22204032 0.19762912 1 0.041168 0 0.016788 0.118307 0 3.984636 0
|
| 95 |
+
C C61 1 0.50849614 0.27796071 0.30237269 1 0.041135 0 0.016746 0.118267 0 3.984652 0
|
| 96 |
+
C C62 1 0.03614098 0.77714705 0.91420473 1 0.505781 0 0.045328 0.098229 0 3.971518 0
|
| 97 |
+
C C63 1 0.53612685 0.72285308 0.58578833 1 0.505534 0 0.045405 0.098155 0 3.971485 0
|
| 98 |
+
C C64 1 0.96386433 0.22285036 0.08579092 1 0.505191 0 0.04531 0.098025 0 3.971578 0
|
| 99 |
+
C C65 1 0.46385262 0.27714118 0.41421013 1 0.505232 0 0.045235 0.097871 0 3.971861 0
|
| 100 |
+
C C66 1 0.66591506 0.56117290 0.00367048 1 0.019333 0 -0.107429 -0.148508 0 4.019681 0
|
| 101 |
+
C C67 1 0.16590652 0.93883722 0.49632977 1 0.019036 0 -0.107403 -0.148499 0 4.01967 0
|
| 102 |
+
C C68 1 0.33407937 0.43885067 0.99633172 1 0.019298 0 -0.107285 -0.1481 0 4.019735 0
|
| 103 |
+
C C69 1 0.83407431 0.06114256 0.50366542 1 0.019082 0 -0.107254 -0.148206 0 4.019858 0
|
| 104 |
+
C C70 1 0.03292894 0.78406755 0.68644508 1 -0.087606 0 -0.089509 -0.12562 0 3.979209 0
|
| 105 |
+
C C71 1 0.53291967 0.71592751 0.81355126 1 -0.088037 0 -0.089551 -0.125559 0 3.978887 0
|
| 106 |
+
C C72 1 0.96707773 0.21592566 0.31355431 1 -0.087454 0 -0.089528 -0.12553 0 3.978868 0
|
| 107 |
+
C C73 1 0.46708020 0.28407373 0.18645095 1 -0.087801 0 -0.089555 -0.125574 0 3.97911 0
|
| 108 |
+
C C74 1 0.34066507 0.55931442 0.01634503 1 -0.09474 0 -0.106751 -0.149554 0 4.018261 0
|
| 109 |
+
C C75 1 0.84067364 0.94069181 0.48365406 1 -0.094948 0 -0.106643 -0.149238 0 4.018705 0
|
| 110 |
+
C C76 1 0.65933208 0.44070557 0.98364874 1 -0.094563 0 -0.106764 -0.149419 0 4.018163 0
|
| 111 |
+
C C77 1 0.15932487 0.05930210 0.51634721 1 -0.094801 0 -0.10662 -0.149074 0 4.017968 0
|
| 112 |
+
C C78 1 0.94746425 0.96039746 0.86118831 1 0.582249 0 0.04782 0.101619 0 3.958669 0
|
| 113 |
+
C C79 1 0.44745820 0.53960681 0.63881282 1 0.515985 0 0.047841 0.101632 0 3.958875 0
|
| 114 |
+
C C80 1 0.05253154 0.03960750 0.13881390 1 0.516691 0 0.047951 0.101764 0 3.958554 0
|
| 115 |
+
C C81 1 0.55252400 0.46038757 0.36118470 1 0.516166 0 0.047888 0.101637 0 3.958613 0
|
| 116 |
+
C C82 1 0.35413513 0.82560341 0.03767319 1 0.784144 0 0.184401 0.286006 0 4.130078 0
|
| 117 |
+
C C83 1 0.85413712 0.67439076 0.46232591 1 0.784396 0 0.184353 0.285978 0 4.129744 0
|
| 118 |
+
C C84 1 0.64587426 0.17442657 0.96232994 1 0.785349 0 0.184441 0.286029 0 4.129088 0
|
| 119 |
+
C C85 1 0.14587364 0.32558577 0.53766553 1 0.784637 0 0.184398 0.285968 0 4.129394 0
|
| 120 |
+
C C86 1 0.94214183 0.58983087 0.74069392 1 -0.107193 0 -0.091063 -0.132983 0 3.988612 0
|
| 121 |
+
C C87 1 0.44211953 0.91016390 0.75930860 1 -0.107182 0 -0.091146 -0.133274 0 3.988907 0
|
| 122 |
+
C C88 1 0.05787844 0.41017058 0.25931390 1 -0.106892 0 -0.091119 -0.133212 0 3.988746 0
|
| 123 |
+
C C89 1 0.55786674 0.08982718 0.24068564 1 -0.107092 0 -0.091007 -0.132899 0 3.988583 0
|
| 124 |
+
C C90 1 0.98969651 0.71629377 0.74284516 1 -0.042532 0 -0.012076 0.04868 0 4.011095 0
|
| 125 |
+
C C91 1 0.48968222 0.78371378 0.75715321 1 -0.042106 0 -0.011999 0.048794 0 4.01112 0
|
| 126 |
+
C C92 1 0.01031152 0.28371409 0.25715610 1 -0.042679 0 -0.012035 0.048775 0 4.010989 0
|
| 127 |
+
C C93 1 0.51031221 0.21628955 0.24284712 1 -0.042468 0 -0.012009 0.048741 0 4.010981 0
|
| 128 |
+
C C94 1 0.50646074 0.62407010 0.02018581 1 -0.071655 0 -0.019385 0.089086 0 4.090867 0
|
| 129 |
+
C C95 1 0.00644517 0.87593310 0.47981328 1 -0.071293 0 -0.019552 0.088802 0 4.09115 0
|
| 130 |
+
C C96 1 0.49353913 0.37596843 0.97981591 1 -0.072142 0 -0.019651 0.08857 0 4.091355 0
|
| 131 |
+
C C97 1 0.99353702 0.12404738 0.52018378 1 -0.072038 0 -0.019682 0.088524 0 4.091033 0
|
| 132 |
+
C C98 1 0.67453421 0.81803004 0.04251177 1 0.73005 0 0.17986 0.289255 0 4.132638 0
|
| 133 |
+
C C99 1 0.17452815 0.68197680 0.45748521 1 0.730027 0 0.179815 0.289166 0 4.132584 0
|
| 134 |
+
C C100 1 0.32549694 0.18198547 0.95748059 1 0.729774 0 0.179668 0.288821 0 4.131903 0
|
| 135 |
+
C C101 1 0.82548261 0.31803695 0.54251371 1 0.729637 0 0.179895 0.289289 0 4.132213 0
|
| 136 |
+
C C102 1 0.97849489 0.60252133 0.62803576 1 -0.015019 0 -0.087573 -0.063474 0 3.9743 0
|
| 137 |
+
C C103 1 0.47848184 0.89747695 0.87196213 1 -0.015331 0 -0.087588 -0.0636 0 3.974176 0
|
| 138 |
+
C C104 1 0.02151314 0.39747769 0.37196925 1 -0.01545 0 -0.087542 -0.063399 0 3.974011 0
|
| 139 |
+
C C105 1 0.52151123 0.10251953 0.12803352 1 -0.0152 0 -0.087591 -0.06355 0 3.974242 0
|
| 140 |
+
C C106 1 0.02877989 0.72754022 0.62975643 1 0.059436 0 -0.093382 -0.077413 0 4.011524 0
|
| 141 |
+
C C107 1 0.52878629 0.77245690 0.87024553 1 0.059602 0 -0.093363 -0.077478 0 4.011057 0
|
| 142 |
+
C C108 1 0.97120774 0.27245565 0.37025140 1 0.059356 0 -0.093342 -0.077427 0 4.010786 0
|
| 143 |
+
C C109 1 0.47121086 0.22754463 0.12975434 1 0.059699 0 -0.093299 -0.077377 0 4.010859 0
|
| 144 |
+
C C110 1 0.93504704 0.53380354 0.68368093 1 -0.10234 0 -0.092912 -0.08322 0 4.022929 0
|
| 145 |
+
C C111 1 0.43503492 0.96618784 0.81631878 1 -0.102215 0 -0.092831 -0.082926 0 4.022689 0
|
| 146 |
+
C C112 1 0.06495691 0.46619041 0.31632737 1 -0.102325 0 -0.09288 -0.083145 0 4.022759 0
|
| 147 |
+
C C113 1 0.56495407 0.03380987 0.18367453 1 -0.102435 0 -0.092914 -0.08313 0 4.023101 0
|
| 148 |
+
N N114 1 0.99204010 0.89829486 0.91561819 1 -1.237652 0 -0.319876 -0.232951 0 3.531322 0
|
| 149 |
+
N N115 1 0.49203065 0.60170106 0.58438394 1 -1.23762 0 -0.319873 -0.232778 0 3.531218 0
|
| 150 |
+
N N116 1 0.00796249 0.10170532 0.08438495 1 -1.237971 0 -0.31983 -0.232732 0 3.531327 0
|
| 151 |
+
N N117 1 0.50795018 0.39828918 0.41561686 1 -1.237419 0 -0.319821 -0.232731 0 3.531173 0
|
| 152 |
+
N N118 1 0.21920268 0.88452565 0.03752532 1 -1.269287 0 -0.348045 -0.439533 0 3.174068 0
|
| 153 |
+
N N119 1 0.71919023 0.61546823 0.46247968 1 -1.26952 0 -0.348018 -0.439543 0 3.173999 0
|
| 154 |
+
N N120 1 0.78081623 0.11547343 0.96247922 1 -1.269568 0 -0.348106 -0.439755 0 3.173222 0
|
| 155 |
+
N N121 1 0.28082189 0.38451468 0.53752018 1 -1.269512 0 -0.348025 -0.43958 0 3.173636 0
|
| 156 |
+
N N122 1 0.81345197 0.87121370 0.04734832 1 -1.244471 0 -0.357526 -0.449377 0 3.139921 0
|
| 157 |
+
N N123 1 0.31344983 0.62878661 0.45265260 1 -1.244493 0 -0.357477 -0.449325 0 3.1396 0
|
| 158 |
+
N N124 1 0.18655198 0.12878690 0.95265154 1 -1.243995 0 -0.357354 -0.449169 0 3.139106 0
|
| 159 |
+
N N125 1 0.68653508 0.37121371 0.54734211 1 -1.243924 0 -0.357636 -0.44955 0 3.139667 0
|
qmof_database/relaxed_structures/qmof-6551f9b.cif
ADDED
|
@@ -0,0 +1,137 @@
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH21C23NO6
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 11.89516232
|
| 5 |
+
_cell_length_b 13.06703391
|
| 6 |
+
_cell_length_c 16.04248330
|
| 7 |
+
_cell_angle_alpha 88.38927685
|
| 8 |
+
_cell_angle_beta 84.64788367
|
| 9 |
+
_cell_angle_gamma 82.70043564
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH21C23NO6
|
| 12 |
+
_chemical_formula_sum 'Zn2 H42 C46 N2 O12'
|
| 13 |
+
_cell_volume 2462.22913076
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Zn Zn0 1 0.62182043 0.50203494 0.48064010 1 1.308241 0 0.676617 0.853191 0 2.37402 0
|
| 35 |
+
Zn Zn1 1 0.37816201 0.49796643 0.51937067 1 1.308803 0 0.676775 0.853477 0 2.373713 0
|
| 36 |
+
H H2 1 0.30491495 0.57996974 0.04003809 1 0.091713 0 0.099184 0.086199 0 0.994727 0
|
| 37 |
+
H H3 1 0.73517457 0.95979335 0.48340917 1 0.053841 0 0.093436 0.09432 0 1.040011 0
|
| 38 |
+
H H4 1 0.80723203 0.42449620 0.57874644 1 0.131239 0 0.129203 0.111068 0 1.005375 0
|
| 39 |
+
H H5 1 0.19275607 0.57548697 0.42122684 1 0.131122 0 0.129277 0.111296 0 1.00515 0
|
| 40 |
+
H H6 1 0.88065649 0.03120008 0.53430133 1 0.018881 0 0.082146 0.104967 0 1.017553 0
|
| 41 |
+
H H7 1 0.88386866 0.03187989 0.42350435 1 0.007774 0 0.082007 0.104957 0 1.0118 0
|
| 42 |
+
H H8 1 0.95424393 0.12125917 0.47339655 1 0.009238 0 0.082771 0.106402 0 1.014158 0
|
| 43 |
+
H H9 1 0.77441658 0.21280385 0.42772002 1 0.05624 0 0.098882 0.108498 0 0.962188 0
|
| 44 |
+
H H10 1 0.77184095 0.21215796 0.53562541 1 0.020164 0 0.090647 0.089826 0 1.008357 0
|
| 45 |
+
H H11 1 0.11611471 0.96813559 0.57647931 1 0.007905 0 0.082034 0.104996 0 1.011921 0
|
| 46 |
+
H H12 1 0.11936136 0.96880259 0.46567524 1 0.018493 0 0.0822 0.105016 0 1.017349 0
|
| 47 |
+
H H13 1 0.69506769 0.42000158 0.95997502 1 0.091765 0 0.099236 0.086345 0 0.994677 0
|
| 48 |
+
H H14 1 0.04574124 0.87875561 0.52657766 1 0.010056 0 0.082677 0.10636 0 1.014126 0
|
| 49 |
+
H H15 1 0.22815383 0.78782467 0.46439231 1 0.020187 0 0.09063 0.089867 0 1.008246 0
|
| 50 |
+
H H16 1 0.22555922 0.78721758 0.57229772 1 0.056404 0 0.09889 0.108454 0 0.962128 0
|
| 51 |
+
H H17 1 0.84470624 0.71585916 0.27392679 1 0.05417 0 0.099922 0.059225 0 0.994163 0
|
| 52 |
+
H H18 1 0.77573189 0.76108862 0.37250591 1 0.024675 0 0.096901 0.049423 0 0.996356 0
|
| 53 |
+
H H19 1 0.58763056 0.72919155 0.32784561 1 0.076715 0 0.094563 0.140385 0 1.008339 0
|
| 54 |
+
H H20 1 0.65310954 0.81559539 0.25591408 1 0.042245 0 0.092507 0.123654 0 0.996121 0
|
| 55 |
+
H H21 1 0.65417793 0.68353475 0.22951175 1 0.037986 0 0.093173 0.12937 0 0.999146 0
|
| 56 |
+
H H22 1 0.22421340 0.23889076 0.62753265 1 0.024697 0 0.096826 0.049322 0 0.996271 0
|
| 57 |
+
H H23 1 0.15526465 0.28418926 0.72609520 1 0.053808 0 0.099962 0.059286 0 0.993959 0
|
| 58 |
+
H H24 1 0.47477370 0.67596958 0.94198452 1 0.051182 0 0.102068 0.088925 0 0.990354 0
|
| 59 |
+
H H25 1 0.34582493 0.31651596 0.77045880 1 0.038325 0 0.093194 0.129494 0 0.999177 0
|
| 60 |
+
H H26 1 0.34685688 0.18444754 0.74412576 1 0.041828 0 0.092565 0.123715 0 0.996127 0
|
| 61 |
+
H H27 1 0.41235005 0.27077619 0.67214276 1 0.076643 0 0.094596 0.140527 0 1.007905 0
|
| 62 |
+
H H28 1 0.03587128 0.21175608 0.62426773 1 0.030326 0 0.09399 0.042853 0 1.00572 0
|
| 63 |
+
H H29 1 0.90766207 0.27188991 0.58567341 1 0.057453 0 0.09915 0.055415 0 1.026121 0
|
| 64 |
+
H H30 1 0.81208237 0.28095525 0.73274189 1 0.060804 0 0.099304 0.138372 0 0.985462 0
|
| 65 |
+
H H31 1 0.86511272 0.15147841 0.70543663 1 0.03142 0 0.09872 0.134686 0 0.987044 0
|
| 66 |
+
H H32 1 0.94053373 0.22038453 0.77127089 1 0.049874 0 0.0938 0.125668 0 0.994054 0
|
| 67 |
+
H H33 1 0.09240696 0.72809543 0.41425760 1 0.057553 0 0.099192 0.055607 0 1.02606 0
|
| 68 |
+
H H34 1 0.96410569 0.78821170 0.37580192 1 0.029339 0 0.094206 0.042946 0 1.005991 0
|
| 69 |
+
H H35 1 0.52521317 0.32400168 0.05802768 1 0.05104 0 0.102086 0.088987 0 0.990494 0
|
| 70 |
+
H H36 1 0.05921517 0.77974157 0.22873425 1 0.047454 0 0.093702 0.125478 0 0.994123 0
|
| 71 |
+
H H37 1 0.13470262 0.84861536 0.29453526 1 0.031534 0 0.098531 0.134497 0 0.986831 0
|
| 72 |
+
H H38 1 0.18774178 0.71918799 0.26711639 1 0.061097 0 0.099333 0.138378 0 0.986057 0
|
| 73 |
+
H H39 1 0.36501653 0.39938394 0.94324152 1 0.069516 0 0.100411 0.087538 0 0.994263 0
|
| 74 |
+
H H40 1 0.63496742 0.60058352 0.05677032 1 0.070377 0 0.100413 0.087551 0 0.994466 0
|
| 75 |
+
H H41 1 0.37101804 0.19248038 0.51108032 1 0.1012 0 0.101371 0.108028 0 1.022758 0
|
| 76 |
+
H H42 1 0.62896337 0.80751573 0.48891937 1 0.101281 0 0.10139 0.108091 0 1.022827 0
|
| 77 |
+
H H43 1 0.26482301 0.04020858 0.51659869 1 0.05344 0 0.093442 0.094357 0 1.04003 0
|
| 78 |
+
C C44 1 0.45950256 0.70063899 0.49811180 1 1.519715 0 0.217654 0.594834 0 4.159097 0
|
| 79 |
+
C C45 1 0.44715667 0.03277326 0.50401764 1 0.079643 0 -0.011507 0.07787 0 4.057885 0
|
| 80 |
+
C C46 1 0.03897554 0.41827276 0.59379876 1 0.528547 0 0.083706 0.066597 0 4.061068 0
|
| 81 |
+
C C47 1 0.96101403 0.58172660 0.40616980 1 0.527518 0 0.083634 0.066529 0 4.061528 0
|
| 82 |
+
C C48 1 0.15416785 0.43122462 0.59142088 1 1.103384 0 0.202776 0.269654 0 4.089164 0
|
| 83 |
+
C C49 1 0.84582572 0.56876237 0.40854698 1 1.102835 0 0.202722 0.269493 0 4.088932 0
|
| 84 |
+
C C50 1 0.14438532 0.53588595 0.47018119 1 0.578453 0 0.066893 0.086735 0 3.873702 0
|
| 85 |
+
C C51 1 0.85560270 0.46410487 0.52979821 1 0.575965 0 0.067057 0.087036 0 3.873791 0
|
| 86 |
+
C C52 1 0.02670256 0.53072245 0.46835760 1 0.046887 0 -0.005985 -0.034082 0 4.043315 0
|
| 87 |
+
C C53 1 0.97329093 0.46926534 0.53160713 1 -0.007869 0 -0.006104 -0.034326 0 4.043402 0
|
| 88 |
+
C C54 1 0.47213665 0.49607904 0.34018724 1 1.675119 0 0.216639 0.668812 0 4.251789 0
|
| 89 |
+
C C55 1 0.54046467 0.29936274 0.50188814 1 1.519949 0 0.217226 0.594072 0 4.160064 0
|
| 90 |
+
C C56 1 0.52787071 0.50392580 0.65982242 1 1.677099 0 0.216674 0.66887 0 4.251322 0
|
| 91 |
+
C C57 1 0.48557392 0.59793792 0.96893225 1 -0.008054 0 -0.07008 -0.07461 0 3.633807 0
|
| 92 |
+
C C58 1 0.51441775 0.40203555 0.03108271 1 -0.008021 0 -0.070062 -0.074513 0 3.634139 0
|
| 93 |
+
C C59 1 0.39165897 0.54441419 0.02180672 1 -0.064157 0 -0.071402 -0.079952 0 3.640085 0
|
| 94 |
+
C C60 1 0.60833091 0.45556009 0.97820648 1 -0.065063 0 -0.071403 -0.080354 0 3.640512 0
|
| 95 |
+
C C61 1 0.46471682 0.49929414 0.25057125 1 0.202993 0 -0.059443 -0.202836 0 4.011207 0
|
| 96 |
+
C C62 1 0.53530275 0.50070746 0.74943389 1 0.20366 0 -0.059469 -0.202519 0 4.010993 0
|
| 97 |
+
C C63 1 0.57543143 0.55582933 0.03049719 1 -0.029941 0 -0.072206 -0.078924 0 3.638276 0
|
| 98 |
+
C C64 1 0.42455855 0.44414422 0.96951165 1 -0.028488 0 -0.072356 -0.079407 0 3.638056 0
|
| 99 |
+
C C65 1 0.48106989 0.50248536 0.08579780 1 0.112623 0 0.006338 0.125097 0 3.803744 0
|
| 100 |
+
C C66 1 0.34419943 0.98791361 0.51058199 1 -0.076353 0 -0.100772 -0.204161 0 3.969787 0
|
| 101 |
+
C C67 1 0.51892413 0.49748275 0.91420961 1 0.111451 0 0.006241 0.125724 0 3.804156 0
|
| 102 |
+
C C68 1 0.46744507 0.50189202 0.17436798 1 -0.529082 0 -0.044322 -0.070469 0 4.116595 0
|
| 103 |
+
C C69 1 0.53254680 0.49808685 0.82564564 1 -0.529276 0 -0.044236 -0.071202 0 4.116836 0
|
| 104 |
+
C C70 1 0.55152291 0.18325110 0.49916915 1 -0.027282 0 -0.016775 -0.085619 0 3.915418 0
|
| 105 |
+
C C71 1 0.44847298 0.81674404 0.50082710 1 -0.026788 0 -0.016749 -0.085607 0 3.915357 0
|
| 106 |
+
C C72 1 0.77146311 0.16057529 0.48266693 1 0.028887 0 -0.165387 -0.146642 0 3.989556 0
|
| 107 |
+
C C73 1 0.87770473 0.08163782 0.47833647 1 -0.053164 0 -0.246335 -0.351974 0 4.012678 0
|
| 108 |
+
C C74 1 0.22853429 0.83942821 0.51733843 1 0.028926 0 -0.165343 -0.146435 0 3.989462 0
|
| 109 |
+
C C75 1 0.12228961 0.91837051 0.52165218 1 -0.053925 0 -0.246354 -0.352145 0 4.012604 0
|
| 110 |
+
C C76 1 0.77086143 0.71028454 0.31957427 1 0.4118 0 -0.059449 0.096595 0 3.883574 0
|
| 111 |
+
C C77 1 0.65579336 0.01208615 0.48941937 1 -0.076389 0 -0.100743 -0.204261 0 3.969568 0
|
| 112 |
+
C C78 1 0.65940855 0.73606874 0.28082935 1 -0.07524 0 -0.243406 -0.396599 0 3.958464 0
|
| 113 |
+
C C79 1 0.22911268 0.28973010 0.68043248 1 0.41127 0 -0.059355 0.097003 0 3.883312 0
|
| 114 |
+
C C80 1 0.34056587 0.26395059 0.71916919 1 -0.074712 0 -0.243551 -0.397096 0 3.958338 0
|
| 115 |
+
C C81 1 0.95751696 0.26480091 0.64040094 1 0.399805 0 -0.065436 0.077899 0 3.918322 0
|
| 116 |
+
C C82 1 0.88977155 0.22761800 0.71713571 1 -0.076451 0 -0.239671 -0.393541 0 3.966521 0
|
| 117 |
+
C C83 1 0.04245171 0.73520321 0.35958826 1 0.400834 0 -0.06579 0.07713 0 3.918859 0
|
| 118 |
+
C C84 1 0.11005981 0.77247650 0.28281451 1 -0.074388 0 -0.239458 -0.392975 0 3.966837 0
|
| 119 |
+
C C85 1 0.34128759 0.88236865 0.50962632 1 -0.019697 0 -0.004147 0.107977 0 3.913906 0
|
| 120 |
+
C C86 1 0.65870264 0.11763101 0.49038956 1 -0.01979 0 -0.004092 0.108241 0 3.913841 0
|
| 121 |
+
C C87 1 0.54971184 0.85981314 0.49464026 1 -0.057566 0 -0.085201 -0.1388 0 3.959958 0
|
| 122 |
+
C C88 1 0.45027981 0.14018885 0.50537112 1 -0.057082 0 -0.085195 -0.138698 0 3.959885 0
|
| 123 |
+
C C89 1 0.55283489 0.96722952 0.49599186 1 0.018318 0 -0.011502 0.078148 0 4.057544 0
|
| 124 |
+
N N90 1 0.79651067 0.51115378 0.47057071 1 -1.223764 0 -0.311804 -0.255748 0 3.508359 0
|
| 125 |
+
N N91 1 0.20348103 0.48883473 0.52940162 1 -1.226007 0 -0.311824 -0.255849 0 3.508737 0
|
| 126 |
+
O O92 1 0.56050424 0.65445808 0.48423885 1 -1.176339 0 -0.319832 -0.560565 0 2.385537 0
|
| 127 |
+
O O93 1 0.22600207 0.39501887 0.64826341 1 -1.062946 0 -0.166434 -0.191057 0 2.558276 0
|
| 128 |
+
O O94 1 0.98931640 0.36510017 0.65897228 1 -1.067813 0 -0.195668 -0.210594 0 2.530919 0
|
| 129 |
+
O O95 1 0.01067017 0.63490312 0.34099392 1 -1.067354 0 -0.195556 -0.210405 0 2.530551 0
|
| 130 |
+
O O96 1 0.43945192 0.34554835 0.51561277 1 -1.177371 0 -0.319693 -0.560264 0 2.38669 0
|
| 131 |
+
O O97 1 0.36993550 0.65633149 0.50935615 1 -1.16311 0 -0.309857 -0.54022 0 2.362864 0
|
| 132 |
+
O O98 1 0.63004948 0.34367988 0.49081075 1 -1.162739 0 -0.309655 -0.539892 0 2.362265 0
|
| 133 |
+
O O99 1 0.57272643 0.48913210 0.36252160 1 -1.141954 0 -0.311684 -0.538768 0 2.299969 0
|
| 134 |
+
O O100 1 0.42729785 0.51069528 0.63749666 1 -1.142409 0 -0.311519 -0.538642 0 2.300204 0
|
| 135 |
+
O O101 1 0.37977065 0.50078937 0.38765174 1 -1.159005 0 -0.318009 -0.560342 0 2.283148 0
|
| 136 |
+
O O102 1 0.62022926 0.49941971 0.61234822 1 -1.16059 0 -0.31813 -0.560377 0 2.282469 0
|
| 137 |
+
O O103 1 0.77399209 0.60497048 0.35169752 1 -1.063544 0 -0.16654 -0.190864 0 2.557702 0
|
qmof_database/relaxed_structures/qmof-6581895.cif
ADDED
|
@@ -0,0 +1,145 @@
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|
|
|
|
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|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuH22C16S2(NO4)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.17294192
|
| 5 |
+
_cell_length_b 8.25861240
|
| 6 |
+
_cell_length_c 16.19129555
|
| 7 |
+
_cell_angle_alpha 90.00082617
|
| 8 |
+
_cell_angle_beta 89.99946851
|
| 9 |
+
_cell_angle_gamma 102.24009916
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH22C16S2(NO4)2
|
| 12 |
+
_chemical_formula_sum 'Cu2 H44 C32 S4 N4 O16'
|
| 13 |
+
_cell_volume 937.34521868
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_ddec_charge
|
| 28 |
+
_atom_site_hle17_ddec_spin_density
|
| 29 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 30 |
+
_atom_site_hle17_magmom
|
| 31 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 32 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 34 |
+
_atom_site_hse06_10hf_magmom
|
| 35 |
+
_atom_site_hse06_ddec_charge
|
| 36 |
+
_atom_site_hse06_ddec_spin_density
|
| 37 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 38 |
+
_atom_site_hse06_magmom
|
| 39 |
+
_atom_site_pbe_cm5_charge
|
| 40 |
+
_atom_site_pbe_ddec_charge
|
| 41 |
+
_atom_site_pbe_ddec_spin_density
|
| 42 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 43 |
+
_atom_site_pbe_magmom
|
| 44 |
+
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
|
| 45 |
+
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
|
| 46 |
+
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
|
| 47 |
+
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
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
| 120 |
+
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
|
| 121 |
+
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
|
| 122 |
+
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
|
| 123 |
+
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
|
| 124 |
+
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
|
| 125 |
+
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
|
| 126 |
+
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
|
| 127 |
+
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
|
| 128 |
+
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
|
| 129 |
+
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
|
| 130 |
+
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
|
| 131 |
+
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
|
| 132 |
+
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
|
| 133 |
+
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
|
| 134 |
+
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
|
| 135 |
+
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
|
| 136 |
+
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
|
| 137 |
+
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
|
| 138 |
+
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
|
| 139 |
+
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
|
| 140 |
+
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
|
| 141 |
+
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
|
| 142 |
+
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
|
| 143 |
+
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
|
| 144 |
+
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
|
| 145 |
+
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
|
qmof_database/relaxed_structures/qmof-6634b3e.cif
ADDED
|
@@ -0,0 +1,97 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_SrH12C7O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 4.80191410
|
| 5 |
+
_cell_length_b 7.61564264
|
| 6 |
+
_cell_length_c 13.09147991
|
| 7 |
+
_cell_angle_alpha 104.98995824
|
| 8 |
+
_cell_angle_beta 97.58589984
|
| 9 |
+
_cell_angle_gamma 100.18798153
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural SrH12C7O5
|
| 12 |
+
_chemical_formula_sum 'Sr2 H24 C14 O10'
|
| 13 |
+
_cell_volume 447.14114398
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
qmof_database/relaxed_structures/qmof-66998fd.cif
ADDED
|
@@ -0,0 +1,255 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Al3H43C51O14
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 13.60109370
|
| 5 |
+
_cell_length_b 13.66650481
|
| 6 |
+
_cell_length_c 27.48772772
|
| 7 |
+
_cell_angle_alpha 90.50981698
|
| 8 |
+
_cell_angle_beta 90.07766870
|
| 9 |
+
_cell_angle_gamma 60.22526252
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Al3H43C51O14
|
| 12 |
+
_chemical_formula_sum 'Al6 H86 C102 O28'
|
| 13 |
+
_cell_volume 4434.67910961
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Al Al0 1 0.58396640 0.83053222 0.49158392 1 2.49364 0 0.398139 1.683466 0 2.550712 0
|
| 35 |
+
Al Al1 1 0.56872516 0.07273499 0.49837745 1 2.482084 0 0.50377 1.660463 0 2.506518 0
|
| 36 |
+
Al Al2 1 0.35249782 0.06597470 0.49296002 1 2.483166 0 0.501309 1.658835 0 2.521087 0
|
| 37 |
+
Al Al3 1 0.07665291 0.82553857 0.97720775 1 2.494437 0 0.397253 1.685912 0 2.550554 0
|
| 38 |
+
Al Al4 1 0.30968159 0.59127308 0.97801365 1 2.483236 0 0.503865 1.655807 0 2.517752 0
|
| 39 |
+
Al Al5 1 0.09338597 0.58421738 0.98223201 1 2.480368 0 0.501281 1.657735 0 2.521033 0
|
| 40 |
+
H H6 1 0.86120169 0.98155409 0.28113578 1 0.089739 0 0.11104 0.117134 0 0.982225 0
|
| 41 |
+
H H7 1 0.98089499 0.55158467 0.16608285 1 0.02704 0 0.086672 0.113944 0 1.019337 0
|
| 42 |
+
H H8 1 0.74113541 0.64545332 0.20884583 1 0.018918 0 0.096688 0.094639 0 0.990788 0
|
| 43 |
+
H H9 1 0.77593133 0.68630588 0.15376513 1 0.041883 0 0.097579 0.09756 0 0.979065 0
|
| 44 |
+
H H10 1 0.90373404 0.94116325 0.19211957 1 0.099948 0 0.113204 0.121031 0 0.976968 0
|
| 45 |
+
H H11 1 0.40429689 0.36939768 0.60740952 1 0.106328 0 0.111998 0.11457 0 0.980387 0
|
| 46 |
+
H H12 1 0.97982405 0.50901320 0.80175856 1 0.059798 0 0.08779 0.118366 0 1.024897 0
|
| 47 |
+
H H13 1 0.94264235 0.41708413 0.77117201 1 0.009636 0 0.087801 0.114371 0 1.014337 0
|
| 48 |
+
H H14 1 0.01452395 0.37693380 0.82735543 1 0.028368 0 0.08943 0.115646 0 1.008581 0
|
| 49 |
+
H H15 1 0.11057807 0.40902974 0.73066216 1 0.0302 0 0.094663 0.093978 0 0.971099 0
|
| 50 |
+
H H16 1 0.14105052 0.27912652 0.75440080 1 0.037039 0 0.092679 0.085875 0 1.013587 0
|
| 51 |
+
H H17 1 0.12671616 0.42380547 0.86001324 1 0.103123 0 0.109338 0.118334 0 1.023002 0
|
| 52 |
+
H H18 1 0.37075514 0.42710083 0.69435638 1 0.059989 0 0.0998 0.093427 0 1.062285 0
|
| 53 |
+
H H19 1 0.61360164 0.11162738 0.78941522 1 0.031142 0 0.087688 0.1187 0 0.993595 0
|
| 54 |
+
H H20 1 0.55382902 0.14546513 0.73016296 1 0.006544 0 0.081646 0.107512 0 1.050165 0
|
| 55 |
+
H H21 1 0.68094932 0.14639677 0.74268727 1 0.021897 0 0.087681 0.118206 0 1.010949 0
|
| 56 |
+
H H22 1 0.51876171 0.34230205 0.74021626 1 0.029425 0 0.091878 0.087351 0 0.99944 0
|
| 57 |
+
H H23 1 0.57800948 0.31121438 0.79869013 1 0.022874 0 0.093881 0.08925 0 0.986926 0
|
| 58 |
+
H H24 1 0.46961116 0.35429627 0.86454169 1 0.095628 0 0.109645 0.11396 0 1.005603 0
|
| 59 |
+
H H25 1 0.30757922 0.15451117 0.72443369 1 0.062332 0 0.103618 0.101498 0 1.024405 0
|
| 60 |
+
H H26 1 0.51189236 0.24872851 0.18589376 1 0.09545 0 0.116397 0.121722 0 0.975124 0
|
| 61 |
+
H H27 1 0.32083556 0.10995047 0.63649048 1 0.084276 0 0.104268 0.103369 0 1.034777 0
|
| 62 |
+
H H28 1 0.16281653 0.93516379 0.69604542 1 0.056466 0 0.098306 0.096644 0 1.06595 0
|
| 63 |
+
H H29 1 0.20962031 0.79668871 0.56767054 1 0.033414 0 0.088709 0.117814 0 0.996136 0
|
| 64 |
+
H H30 1 0.12904751 0.82016455 0.62171237 1 0.004078 0 0.080901 0.102141 0 1.026346 0
|
| 65 |
+
H H31 1 0.05999077 0.88586607 0.56659737 1 0.028218 0 0.089952 0.118391 0 0.996591 0
|
| 66 |
+
H H32 1 0.07568609 0.02496453 0.62143084 1 0.0065 0 0.092578 0.087879 0 0.973491 0
|
| 67 |
+
H H33 1 0.15492902 0.00299492 0.56742445 1 0.076742 0 0.098494 0.108228 0 1.002871 0
|
| 68 |
+
H H34 1 0.31120443 0.59421490 0.73044929 1 0.017349 0 0.084554 0.110904 0 1.010611 0
|
| 69 |
+
H H35 1 0.28936981 0.70496071 0.69097022 1 0.05436 0 0.085053 0.114514 0 1.036168 0
|
| 70 |
+
H H36 1 0.39665947 0.56548380 0.67695625 1 0.029611 0 0.087331 0.116359 0 0.999537 0
|
| 71 |
+
H H37 1 0.48444205 0.67179938 0.71113056 1 0.036274 0 0.090551 0.088993 0 1.027992 0
|
| 72 |
+
H H38 1 0.50525622 0.56470817 0.75129029 1 0.013715 0 0.090672 0.083753 0 1.018858 0
|
| 73 |
+
H H39 1 0.51385103 0.82767094 0.71923940 1 0.068399 0 0.098802 0.099115 0 1.047409 0
|
| 74 |
+
H H40 1 0.60456370 0.54187074 0.81942167 1 0.007475 0 0.081209 0.104122 0 1.027514 0
|
| 75 |
+
H H41 1 0.56100251 0.57556080 0.88111740 1 0.038283 0 0.089332 0.121853 0 1.011154 0
|
| 76 |
+
H H42 1 0.60083553 0.43932782 0.85753152 1 0.03618 0 0.08335 0.106728 0 1.012941 0
|
| 77 |
+
H H43 1 0.39166179 0.55418644 0.86416700 1 0.078821 0 0.095204 0.095599 0 1.052122 0
|
| 78 |
+
H H44 1 0.43048140 0.52380680 0.80284807 1 0.002472 0 0.087041 0.078215 0 1.034059 0
|
| 79 |
+
H H45 1 0.02618453 0.08104990 0.79822871 1 0.010353 0 0.085019 0.114288 0 1.024495 0
|
| 80 |
+
H H46 1 0.07418022 0.12380568 0.84977308 1 -0.00416 0 0.092162 0.122836 0 0.998863 0
|
| 81 |
+
H H47 1 0.03271412 0.20751695 0.79687384 1 0.040296 0 0.084304 0.112778 0 1.035119 0
|
| 82 |
+
H H48 1 0.24704351 0.09145768 0.80479851 1 0.012274 0 0.093051 0.09013 0 0.968686 0
|
| 83 |
+
H H49 1 0.19545341 0.06695038 0.75005872 1 0.005229 0 0.08525 0.073823 0 1.028978 0
|
| 84 |
+
H H50 1 0.56866198 0.01623531 0.64502577 1 0.071943 0 0.101371 0.09744 0 1.028278 0
|
| 85 |
+
H H51 1 0.18827200 0.95245214 0.87275194 1 0.110963 0 0.110698 0.120735 0 1.00371 0
|
| 86 |
+
H H52 1 0.53740175 0.83937992 0.63053936 1 0.083334 0 0.106248 0.109075 0 1.024214 0
|
| 87 |
+
H H53 1 0.15105703 0.46020185 0.20539992 1 0.107913 0 0.110909 0.111605 0 1.017517 0
|
| 88 |
+
H H54 1 0.08466632 0.85890991 0.77573298 1 0.042477 0 0.087349 0.119544 0 1.018082 0
|
| 89 |
+
H H55 1 0.04624946 0.82707268 0.71827230 1 0.030574 0 0.082572 0.106456 0 1.024258 0
|
| 90 |
+
H H56 1 0.03510183 0.96071513 0.72886061 1 0.007322 0 0.084206 0.109519 0 1.031283 0
|
| 91 |
+
H H57 1 0.84477359 0.97821543 0.73171695 1 0.016834 0 0.089968 0.082786 0 1.015091 0
|
| 92 |
+
H H58 1 0.88160562 0.01567600 0.78760792 1 0.010521 0 0.092834 0.086477 0 0.978125 0
|
| 93 |
+
H H59 1 0.96335864 0.87220258 0.85450685 1 0.10554 0 0.111739 0.122698 0 1.002245 0
|
| 94 |
+
H H60 1 0.61560146 0.96457709 0.73169399 1 0.086033 0 0.104273 0.103112 0 1.014241 0
|
| 95 |
+
H H61 1 0.90096463 0.75146249 0.60285227 1 0.074437 0 0.110633 0.113078 0 0.983157 0
|
| 96 |
+
H H62 1 0.74004815 0.68148220 0.69796385 1 0.034772 0 0.082593 0.113792 0 1.040141 0
|
| 97 |
+
H H63 1 0.83188093 0.56421114 0.73352298 1 0.022339 0 0.083075 0.112244 0 1.0362 0
|
| 98 |
+
H H64 1 0.68897300 0.59839178 0.72523922 1 0.006691 0 0.08385 0.111763 0 1.017021 0
|
| 99 |
+
H H65 1 0.68875289 0.66512451 0.80519246 1 0.029323 0 0.092207 0.084236 0 1.032796 0
|
| 100 |
+
H H66 1 0.62828630 0.78592213 0.76998141 1 0.017075 0 0.088486 0.07739 0 1.013078 0
|
| 101 |
+
H H67 1 0.68846907 0.78053033 0.92650445 1 0.024085 0 0.087833 0.117403 0 0.996853 0
|
| 102 |
+
H H68 1 0.61556603 0.76208704 0.87687430 1 0.02132 0 0.084454 0.110431 0 1.01437 0
|
| 103 |
+
H H69 1 0.66345955 0.66468658 0.92563250 1 0.030748 0 0.08877 0.116878 0 1.001599 0
|
| 104 |
+
H H70 1 0.79515385 0.57979530 0.85432179 1 0.013518 0 0.090551 0.085074 0 1.002393 0
|
| 105 |
+
H H71 1 0.86482068 0.59966467 0.90388000 1 0.076736 0 0.09669 0.10535 0 1.016911 0
|
| 106 |
+
H H72 1 0.53230768 0.20323428 0.27413464 1 0.088905 0 0.115912 0.121256 0 0.978783 0
|
| 107 |
+
H H73 1 0.95276895 0.71157163 0.69034780 1 0.069827 0 0.104093 0.103087 0 0.992756 0
|
| 108 |
+
H H74 1 0.17127410 0.41465964 0.29352228 1 0.082066 0 0.116054 0.120113 0 0.975545 0
|
| 109 |
+
H H75 1 0.28174513 0.02653683 0.26520117 1 0.077014 0 0.108429 0.116589 0 1.007458 0
|
| 110 |
+
H H76 1 0.16038902 0.17212987 0.21297152 1 0.022552 0 0.085833 0.110471 0 1.004111 0
|
| 111 |
+
H H77 1 0.30399852 0.13764739 0.20608284 1 0.015795 0 0.081768 0.106092 0 1.022568 0
|
| 112 |
+
H H78 1 0.20639545 0.20477112 0.15825922 1 0.041113 0 0.090658 0.12227 0 0.996204 0
|
| 113 |
+
H H79 1 0.32686627 0.00264465 0.13713628 1 0.043346 0 0.101133 0.101518 0 0.958656 0
|
| 114 |
+
H H80 1 0.18647818 0.03540611 0.14408987 1 0.068816 0 0.104921 0.108567 0 0.952843 0
|
| 115 |
+
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|
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|
| 248 |
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|
| 251 |
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|
| 252 |
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|
| 253 |
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|
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|
| 255 |
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|
qmof_database/relaxed_structures/qmof-680cf33.cif
ADDED
|
@@ -0,0 +1,137 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH15C15(NO)7
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.89663544
|
| 5 |
+
_cell_length_b 10.29325373
|
| 6 |
+
_cell_length_c 10.46950377
|
| 7 |
+
_cell_angle_alpha 77.68664265
|
| 8 |
+
_cell_angle_beta 87.18223326
|
| 9 |
+
_cell_angle_gamma 87.99778584
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH15C15(NO)7
|
| 12 |
+
_chemical_formula_sum 'Cd2 H30 C30 N14 O14'
|
| 13 |
+
_cell_volume 935.26672219
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
C C42 1 0.71752513 0.01347815 0.53657930 1 0 0.392464 0 3.747688 0 0 0.37452 0 4.005436 0 0 0.390445 0 4.017763 0 0 0.261262 0.363877 0 3.996785 0
|
| 91 |
+
C C43 1 0.28247341 0.98652225 0.46341952 1 0 0.392509 0 3.74768 0 0 0.374551 0 4.005465 0 0 0.390489 0 4.017781 0 0 0.26125 0.363907 0 3.996816 0
|
| 92 |
+
C C44 1 0.55005337 0.01156878 0.70726688 1 0 0.391657 0 3.750089 0 0 0.373484 0 4.008229 0 0 0.389241 0 4.020687 0 0 0.261478 0.362899 0 4.000113 0
|
| 93 |
+
C C45 1 0.44994638 0.98842965 0.29273517 1 0 0.391655 0 3.750151 0 0 0.373486 0 4.008297 0 0 0.389238 0 4.020764 0 0 0.261472 0.362902 0 4.000179 0
|
| 94 |
+
C C46 1 0.60002634 0.20477821 0.56394361 1 0 0.351067 0 3.674115 0 0 0.304467 0 3.958883 0 0 0.320485 0 3.966703 0 0 0.196157 0.29378 0 3.953736 0
|
| 95 |
+
C C47 1 0.39997217 0.79522319 0.43605691 1 0 0.35105 0 3.674232 0 0 0.304431 0 3.959024 0 0 0.320449 0 3.966847 0 0 0.196167 0.293744 0 3.953873 0
|
| 96 |
+
C C48 1 0.46656504 0.93637500 0.82408123 1 0 0.032251 0 3.730926 0 0 0.044089 0 3.960258 0 0 0.044723 0 3.98139 0 0 0.013848 0.043861 0 3.946452 0
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
| 120 |
+
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
|
| 121 |
+
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
|
| 122 |
+
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
|
| 123 |
+
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
|
| 124 |
+
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
|
| 125 |
+
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
|
| 126 |
+
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
|
| 127 |
+
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
|
| 128 |
+
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
|
| 129 |
+
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
|
| 130 |
+
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
|
| 131 |
+
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
|
| 132 |
+
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
|
| 133 |
+
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
|
| 134 |
+
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
|
| 135 |
+
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
|
| 136 |
+
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
|
| 137 |
+
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
|
qmof_database/relaxed_structures/qmof-705ecf9.cif
ADDED
|
@@ -0,0 +1,135 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CoH18C20S2(N4O)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.02962012
|
| 5 |
+
_cell_length_b 10.47619862
|
| 6 |
+
_cell_length_c 13.49599550
|
| 7 |
+
_cell_angle_alpha 70.76721197
|
| 8 |
+
_cell_angle_beta 76.28817106
|
| 9 |
+
_cell_angle_gamma 67.39883568
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CoH18C20S2(N4O)2
|
| 12 |
+
_chemical_formula_sum 'Co2 H36 C40 S4 N16 O4'
|
| 13 |
+
_cell_volume 1103.87353300
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Co Co0 1 0.49999862 0.00000004 0.49999826 1 1.027926 -0.832703 0.668625 0.53653 -0.944785 3.39475 -0.82
|
| 35 |
+
Co Co1 1 0.99999863 0.49999987 0.49999943 1 1.026237 -0.837839 0.663123 0.538711 -0.949646 3.379032 -0.825
|
| 36 |
+
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
|
| 37 |
+
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
|
| 38 |
+
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
|
| 39 |
+
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
|
| 40 |
+
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
|
| 41 |
+
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
|
| 42 |
+
H H8 1 0.12030645 0.32506848 0.88503544 1 0.167282 -0.000282 0.120214 0.157643 -0.000183 1.012205 0.0
|
| 43 |
+
H H9 1 0.87969954 0.67493000 0.11496679 1 0.167303 -0.000282 0.120235 0.157671 -0.000183 1.012196 0.0
|
| 44 |
+
H H10 1 0.89306179 0.45676151 0.20914287 1 0.071262 0.000193 0.10907 0.104026 0.000226 1.00403 0.0
|
| 45 |
+
H H11 1 0.10693966 0.54323696 0.79085858 1 0.071238 0.000193 0.109074 0.104013 0.000226 1.004041 0.0
|
| 46 |
+
H H12 1 0.06478713 0.29781145 0.22648716 1 0.106196 -0.001715 0.10697 0.093998 -0.001351 1.032033 0.0
|
| 47 |
+
H H13 1 0.93520902 0.70218596 0.77351465 1 0.106166 -0.001715 0.106984 0.094015 -0.001351 1.031983 0.0
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
H H16 1 0.63741690 0.04342753 0.27980470 1 0.109234 1e-06 0.114012 0.087463 0.000185 1.037558 0.0
|
| 51 |
+
H H17 1 0.36258195 0.95657194 0.72019096 1 0.109317 1e-06 0.114034 0.087512 0.000185 1.03758 0.0
|
| 52 |
+
H H18 1 0.66249166 0.17941598 0.52934034 1 0.088962 6e-06 0.112374 0.086478 0.000195 1.035551 0.0
|
| 53 |
+
H H19 1 0.33750608 0.82058030 0.47065782 1 0.088908 6e-06 0.112427 0.086584 0.000195 1.035483 0.0
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
H H24 1 0.61802492 0.78502708 0.87166844 1 0.139796 -0.00025 0.119354 0.157862 -0.000159 1.004704 0.0
|
| 59 |
+
H H25 1 0.38198405 0.21497566 0.12833147 1 0.139932 -0.00025 0.119359 0.157848 -0.000159 1.004719 0.0
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
H H28 1 0.57490160 0.78084901 0.20441166 1 0.084507 -0.001759 0.10233 0.081201 -0.00134 1.040916 0.0
|
| 63 |
+
H H29 1 0.42509946 0.21915053 0.79558884 1 0.084443 -0.001758 0.102319 0.081195 -0.00134 1.040888 0.0
|
| 64 |
+
H H30 1 0.53263927 0.54225117 0.29631163 1 0.11976 -0.000207 0.102797 0.113222 -0.000153 1.035863 0.0
|
| 65 |
+
H H31 1 0.46736252 0.45774945 0.70368921 1 0.119768 -0.000207 0.102797 0.113226 -0.000153 1.035869 0.0
|
| 66 |
+
H H32 1 0.34698169 0.41996707 0.42136070 1 0.11777 0.00017 0.117277 0.093658 0.00033 1.023573 0.0
|
| 67 |
+
H H33 1 0.65302012 0.58003353 0.57863940 1 0.11776 0.00017 0.117284 0.093671 0.00033 1.023566 0.0
|
| 68 |
+
H H34 1 0.95781416 0.79975412 0.38559558 1 0.122914 0.000172 0.118321 0.09488 0.000312 1.02051 0.0
|
| 69 |
+
H H35 1 0.04218506 0.20024430 0.61440178 1 0.122891 0.000172 0.118304 0.09491 0.000312 1.020475 0.0
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
C C38 1 0.31665885 0.24242874 0.60371078 1 0.532157 0.003332 0.150527 0.238544 0.010172 4.2827 0.01
|
| 73 |
+
C C39 1 0.68333725 0.75757189 0.39629020 1 0.532247 0.003329 0.150532 0.238587 0.010169 4.282714 0.01
|
| 74 |
+
C C40 1 0.18173240 0.25559344 0.39886556 1 0.55859 0.003397 0.152775 0.252851 0.010131 4.276869 0.01
|
| 75 |
+
C C41 1 0.81826523 0.74440611 0.60113620 1 0.559033 0.003395 0.152756 0.252825 0.010131 4.276833 0.01
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
C C44 1 0.05757966 0.25124247 0.93869912 1 -0.021626 -0.000222 -0.133246 -0.363589 -0.000102 3.95284 0.0
|
| 79 |
+
C C45 1 0.94242217 0.74875811 0.06129950 1 -0.02165 -0.000222 -0.133265 -0.363598 -0.000102 3.952813 0.0
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
C C48 1 0.94305970 0.34646772 0.20182848 1 0.34349 -0.002038 -0.054335 -0.061237 -0.001026 3.908594 -0.002
|
| 83 |
+
C C49 1 0.05693604 0.65353077 0.79817386 1 0.343339 -0.002038 -0.054346 -0.061261 -0.001026 3.908591 -0.002
|
| 84 |
+
C C50 1 0.83746297 0.26241895 0.27448551 1 0.011176 0.005235 0.013308 0.148737 0.005055 3.915294 0.003
|
| 85 |
+
C C51 1 0.16253045 0.73758274 0.72551486 1 0.0114 0.005235 0.013284 0.148724 0.005055 3.915088 0.003
|
| 86 |
+
C C52 1 0.78034594 0.18154101 0.23863076 1 -0.056492 -0.00111 -0.093408 -0.183984 -0.000359 3.96515 -0.001
|
| 87 |
+
C C53 1 0.21965287 0.81845850 0.76136786 1 -0.056518 -0.00111 -0.0934 -0.183941 -0.000359 3.965087 -0.001
|
| 88 |
+
C C54 1 0.68311093 0.10605072 0.30719204 1 0.490032 0.004987 0.039192 0.082757 0.005018 3.942525 0.003
|
| 89 |
+
C C55 1 0.31688715 0.89394771 0.69280550 1 0.490065 0.004987 0.039132 0.082597 0.005018 3.942566 0.003
|
| 90 |
+
C C56 1 0.69689481 0.18269825 0.44599742 1 0.457405 0.00491 0.042055 0.085589 0.00491 3.92072 0.003
|
| 91 |
+
C C57 1 0.30310059 0.81730125 0.55400025 1 0.457461 0.00491 0.041954 0.085464 0.00491 3.920772 0.003
|
| 92 |
+
C C58 1 0.79386965 0.26141927 0.38139495 1 -0.00169 -0.001353 -0.084367 -0.175284 -0.000476 3.922571 -0.001
|
| 93 |
+
C C59 1 0.20612573 0.73858026 0.61860420 1 -0.001786 -0.001353 -0.084319 -0.175253 -0.000476 3.922462 -0.001
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
C C66 1 0.45122003 0.82724042 0.18356753 1 0.305523 -0.00165 -0.054101 -0.057453 -0.000779 3.889578 -0.002
|
| 101 |
+
C C67 1 0.54878136 0.17276127 0.81643310 1 0.305551 -0.00165 -0.054073 -0.057431 -0.000779 3.88952 -0.002
|
| 102 |
+
C C68 1 0.34485552 0.75035863 0.26487169 1 0.040795 0.005235 0.009811 0.138234 0.005039 3.918627 0.003
|
| 103 |
+
C C69 1 0.65514361 0.24964305 0.73512780 1 0.040601 0.005236 0.009833 0.138359 0.005039 3.918511 0.003
|
| 104 |
+
C C70 1 0.40560755 0.60336723 0.31328027 1 -0.062761 -0.00151 -0.08337 -0.167814 -0.000655 3.941082 -0.001
|
| 105 |
+
C C71 1 0.59439273 0.39663443 0.68671831 1 -0.062585 -0.00151 -0.083396 -0.167907 -0.000655 3.941125 -0.001
|
| 106 |
+
C C72 1 0.30294141 0.53425295 0.38339138 1 0.474881 0.00467 0.047317 0.090761 0.004699 3.904202 0.003
|
| 107 |
+
C C73 1 0.69706154 0.46574764 0.61660781 1 0.474866 0.00467 0.047283 0.09073 0.004699 3.904232 0.003
|
| 108 |
+
C C74 1 0.08532950 0.74651299 0.36305420 1 0.444064 0.004583 0.044083 0.084929 0.004567 3.918258 0.003
|
| 109 |
+
C C75 1 0.91467087 0.25348542 0.63694225 1 0.444089 0.004583 0.044213 0.084962 0.004567 3.918201 0.003
|
| 110 |
+
C C76 1 0.18120511 0.82252680 0.29220188 1 -0.06892 -0.001156 -0.084314 -0.178111 -0.000398 3.928848 -0.001
|
| 111 |
+
C C77 1 0.81879298 0.17747162 0.70779566 1 -0.068865 -0.001156 -0.084391 -0.178208 -0.000398 3.928814 -0.001
|
| 112 |
+
S S78 1 0.19856289 0.37966462 0.64738953 1 0.103524 -0.070403 -0.104672 -0.283401 -0.038545 2.581212 -0.049
|
| 113 |
+
S S79 1 0.80144012 0.62033276 0.35261048 1 0.103465 -0.070414 -0.10469 -0.283456 -0.038551 2.581067 -0.049
|
| 114 |
+
S S80 1 0.29558049 0.11709849 0.35561647 1 0.091967 -0.075888 -0.108384 -0.277868 -0.041011 2.537276 -0.053
|
| 115 |
+
S S81 1 0.70441791 0.88290210 0.64438268 1 0.091964 -0.075882 -0.108377 -0.277838 -0.041008 2.537255 -0.053
|
| 116 |
+
N N82 1 0.39707256 0.14509637 0.56720380 1 -1.285746 -0.028711 -0.411886 -0.42871 -0.015533 3.578385 -0.024
|
| 117 |
+
N N83 1 0.60292935 0.85490097 0.43279343 1 -1.285784 -0.028702 -0.411857 -0.428697 -0.015528 3.578529 -0.024
|
| 118 |
+
N N84 1 0.10054718 0.35456523 0.43331661 1 -1.287123 -0.027813 -0.416673 -0.437412 -0.014921 3.578459 -0.023
|
| 119 |
+
N N85 1 0.89945349 0.64543536 0.56668293 1 -1.287721 -0.027816 -0.416649 -0.437398 -0.014922 3.578425 -0.023
|
| 120 |
+
N N86 1 0.64043359 0.10600110 0.40994150 1 -1.194392 0.008039 -0.33091 -0.168329 0.006843 3.662097 0.005
|
| 121 |
+
N N87 1 0.35956490 0.89399624 0.59005552 1 -1.194483 0.008039 -0.330811 -0.168234 0.006843 3.661984 0.005
|
| 122 |
+
N N88 1 0.95676482 0.35056931 0.09164211 1 -1.250425 -0.000147 -0.423404 -0.356051 2e-06 3.564551 0.0
|
| 123 |
+
N N89 1 0.04323892 0.64942914 0.90835825 1 -1.250068 -0.000147 -0.423377 -0.355992 2e-06 3.564609 0.0
|
| 124 |
+
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
|
| 125 |
+
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
|
| 126 |
+
N N92 1 0.14397658 0.60375406 0.40763249 1 -1.194505 0.007845 -0.326389 -0.170683 0.006643 3.649207 0.005
|
| 127 |
+
N N93 1 0.85602450 0.39624546 0.59236652 1 -1.194517 0.007845 -0.326376 -0.170633 0.006643 3.649261 0.005
|
| 128 |
+
N N94 1 0.45753207 0.81473465 0.07777765 1 -1.204489 0.00018 -0.410661 -0.338027 0.000299 3.520688 0.0
|
| 129 |
+
N N95 1 0.54247012 0.18526489 0.92222341 1 -1.204427 0.00018 -0.410716 -0.338118 0.000299 3.520759 0.0
|
| 130 |
+
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
|
| 131 |
+
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
|
| 132 |
+
O O98 1 0.17047690 0.14159409 0.10457215 1 -1.179085 -0.000828 -0.301101 -0.513603 -0.000457 2.153904 0.0
|
| 133 |
+
O O99 1 0.82952148 0.85840336 0.89543301 1 -1.17898 -0.000828 -0.301108 -0.513574 -0.000457 2.153805 0.0
|
| 134 |
+
O O100 1 0.67724613 0.60908747 0.08970668 1 -1.174137 -0.00032 -0.299738 -0.517738 -0.000144 2.179855 0.0
|
| 135 |
+
O O101 1 0.32275638 0.39091425 0.91029598 1 -1.174061 -0.00032 -0.299812 -0.51785 -0.000144 2.179855 0.0
|
qmof_database/relaxed_structures/qmof-725cabf.cif
ADDED
|
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Cd3H46C60(NO2)8
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 11.61735221
|
| 5 |
+
_cell_length_b 16.49943363
|
| 6 |
+
_cell_length_c 17.16134281
|
| 7 |
+
_cell_angle_alpha 107.10099582
|
| 8 |
+
_cell_angle_beta 90.00001674
|
| 9 |
+
_cell_angle_gamma 89.99965116
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Cd3H46C60(NO2)8
|
| 12 |
+
_chemical_formula_sum 'Cd6 H92 C120 N16 O32'
|
| 13 |
+
_cell_volume 3144.04671112
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Cd Cd0 1 0.83321923 0.77709291 0.03263143 1 1.265112 0 0.749489 0.898094 0 2.103443 0
|
| 35 |
+
Cd Cd1 1 0.83322042 0.72290640 0.46736894 1 1.265082 0 0.749496 0.898063 0 2.103519 0
|
| 36 |
+
Cd Cd2 1 0.16677995 0.22290508 0.96736667 1 1.265056 0 0.749492 0.898063 0 2.10348 0
|
| 37 |
+
Cd Cd3 1 0.16677876 0.27709536 0.53263376 1 1.265041 0 0.749447 0.897983 0 2.103583 0
|
| 38 |
+
Cd Cd4 1 0.90721474 0.75000260 0.25000601 1 1.278569 0 0.830468 0.964496 0 2.102367 0
|
| 39 |
+
Cd Cd5 1 0.09278444 0.24999908 0.75000366 1 1.278638 0 0.830452 0.96446 0 2.102367 0
|
| 40 |
+
H H6 1 0.83272550 0.09897642 0.15943486 1 0.046551 0 0.116039 0.096164 0 0.961117 0
|
| 41 |
+
H H7 1 0.83272339 0.40102811 0.34056565 1 0.046576 0 0.116037 0.096101 0 0.961145 0
|
| 42 |
+
H H8 1 0.16727626 0.90102475 0.84056359 1 0.046569 0 0.116052 0.096142 0 0.961112 0
|
| 43 |
+
H H9 1 0.16727838 0.59897239 0.65943551 1 0.046598 0 0.116046 0.096129 0 0.961133 0
|
| 44 |
+
H H10 1 0.89548289 0.00638599 0.17117307 1 0.090669 0 0.114057 0.099526 0 1.007167 0
|
| 45 |
+
H H11 1 0.89548169 0.49361700 0.32882526 1 0.090622 0 0.114009 0.099472 0 1.007164 0
|
| 46 |
+
H H12 1 0.10451629 0.99361392 0.82882385 1 0.090657 0 0.114048 0.099541 0 1.007124 0
|
| 47 |
+
H H13 1 0.10451749 0.50638416 0.67117435 1 0.090647 0 0.114024 0.099509 0 1.007167 0
|
| 48 |
+
H H14 1 0.09933521 0.96348530 0.10555318 1 0.117619 0 0.121835 0.123025 0 1.017555 0
|
| 49 |
+
H H15 1 0.09933453 0.53651620 0.39444474 1 0.117636 0 0.121813 0.123008 0 1.017602 0
|
| 50 |
+
H H16 1 0.90066397 0.03651269 0.89444550 1 0.117746 0 0.121834 0.123026 0 1.01755 0
|
| 51 |
+
H H17 1 0.90066981 0.46348565 0.60555040 1 0.117674 0 0.121803 0.122994 0 1.01763 0
|
| 52 |
+
H H18 1 0.22768256 0.02971557 0.00091219 1 0.128923 0 0.123517 0.124023 0 0.987195 0
|
| 53 |
+
H H19 1 0.22768250 0.47028358 0.49908252 1 0.128974 0 0.123484 0.12395 0 0.987181 0
|
| 54 |
+
H H20 1 0.77231576 0.97028052 0.99908477 1 0.128985 0 0.123503 0.123995 0 0.987221 0
|
| 55 |
+
H H21 1 0.77231840 0.52972142 0.50091471 1 0.129043 0 0.123484 0.123945 0 0.98713 0
|
| 56 |
+
H H22 1 0.95089572 0.19422484 0.09318335 1 0.141091 0 0.133466 0.106226 0 1.011267 0
|
| 57 |
+
H H23 1 0.95089273 0.30577789 0.40681491 1 0.141125 0 0.133473 0.106279 0 1.011154 0
|
| 58 |
+
H H24 1 0.04910690 0.80577381 0.90681261 1 0.141041 0 0.133488 0.106253 0 1.011238 0
|
| 59 |
+
H H25 1 0.04910645 0.69422765 0.59319063 1 0.141086 0 0.133493 0.106307 0 1.011177 0
|
| 60 |
+
H H26 1 0.63691797 0.63281001 0.77869380 1 0.073203 0 0.106551 0.114216 0 0.989268 0
|
| 61 |
+
H H27 1 0.63691954 0.86719259 0.72130408 1 0.073076 0 0.106547 0.114225 0 0.989295 0
|
| 62 |
+
H H28 1 0.36308120 0.36719054 0.22130387 1 0.073007 0 0.106559 0.114216 0 0.989289 0
|
| 63 |
+
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| 64 |
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| 65 |
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| 66 |
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| 209 |
+
C C175 1 0.62012007 0.54028713 0.10214608 1 0.014575 0 -0.090688 -0.177997 0 3.940145 0
|
| 210 |
+
C C176 1 0.37987740 0.04028610 0.60214335 1 0.014542 0 -0.090621 -0.177936 0 3.940055 0
|
| 211 |
+
C C177 1 0.37988169 0.45971080 0.89785725 1 0.014209 0 -0.090634 -0.177829 0 3.940244 0
|
| 212 |
+
C C178 1 0.63447738 0.07348194 0.33484262 1 0.011521 0 -0.099575 -0.202411 0 4.020384 0
|
| 213 |
+
C C179 1 0.63447324 0.42651714 0.16515917 1 0.011442 0 -0.09952 -0.202334 0 4.020319 0
|
| 214 |
+
C C180 1 0.36552266 0.92651479 0.66515511 1 0.011571 0 -0.099537 -0.202364 0 4.020411 0
|
| 215 |
+
C C181 1 0.36552335 0.57348206 0.83484453 1 0.011795 0 -0.099512 -0.202188 0 4.020179 0
|
| 216 |
+
C C182 1 0.66243543 0.90255648 0.32671287 1 0.012442 0 -0.076505 -0.05682 0 3.934263 0
|
| 217 |
+
C C183 1 0.66244015 0.59744171 0.17328888 1 0.012663 0 -0.076475 -0.056818 0 3.934255 0
|
| 218 |
+
C C184 1 0.33756202 0.09744023 0.67328602 1 0.012563 0 -0.076502 -0.056839 0 3.934432 0
|
| 219 |
+
C C185 1 0.33756247 0.40255685 0.82671579 1 0.012433 0 -0.076486 -0.05684 0 3.934419 0
|
| 220 |
+
C C186 1 0.67443767 0.01567354 0.26378149 1 -0.042657 0 -0.087332 -0.081521 0 4.009656 0
|
| 221 |
+
C C187 1 0.67443564 0.48432662 0.23622062 1 -0.042449 0 -0.08734 -0.081573 0 4.009656 0
|
| 222 |
+
C C188 1 0.32556151 0.98432445 0.73621719 1 -0.042537 0 -0.087376 -0.08158 0 4.009759 0
|
| 223 |
+
C C189 1 0.32556181 0.51567258 0.76378308 1 -0.042819 0 -0.087422 -0.081717 0 4.009684 0
|
| 224 |
+
C C190 1 0.68972982 0.92989451 0.25898795 1 -0.069118 0 -0.027883 -0.06304 0 4.000678 0
|
| 225 |
+
C C191 1 0.68973136 0.57010607 0.24101567 1 -0.069268 0 -0.027841 -0.062929 0 4.000473 0
|
| 226 |
+
C C192 1 0.31026850 0.07010408 0.74101323 1 -0.069082 0 -0.027856 -0.063027 0 4.000646 0
|
| 227 |
+
C C193 1 0.31026868 0.42989312 0.75898919 1 -0.069039 0 -0.0278 -0.062911 0 4.000602 0
|
| 228 |
+
C C194 1 0.73257975 0.87022124 0.18140129 1 1.527894 0 0.199912 0.572026 0 4.199668 0
|
| 229 |
+
C C195 1 0.73258340 0.62977597 0.31860136 1 1.527179 0 0.199935 0.572136 0 4.199501 0
|
| 230 |
+
C C196 1 0.26742115 0.12977608 0.81860011 1 1.527348 0 0.199893 0.572081 0 4.199555 0
|
| 231 |
+
C C197 1 0.26741922 0.37022131 0.68140294 1 1.527818 0 0.199945 0.572163 0 4.19965 0
|
| 232 |
+
C C198 1 0.00814077 0.93046461 0.27244201 1 0.978996 0 0.133162 0.076837 0 3.92688 0
|
| 233 |
+
C C199 1 0.00813973 0.56953980 0.22756025 1 0.979151 0 0.13328 0.077091 0 3.926878 0
|
| 234 |
+
C C200 1 0.99186099 0.06953525 0.72756013 1 0.979576 0 0.133164 0.076905 0 3.926972 0
|
| 235 |
+
C C201 1 0.99185514 0.43046069 0.77244150 1 0.979063 0 0.133357 0.077116 0 3.926642 0
|
| 236 |
+
C C202 1 0.96983721 0.01104290 0.39754687 1 0.212231 0 0.004934 -0.093826 0 3.870628 0
|
| 237 |
+
C C203 1 0.96982132 0.48896477 0.10245634 1 0.212592 0 0.005011 -0.093687 0 3.870663 0
|
| 238 |
+
C C204 1 0.03017660 0.98895949 0.60245543 1 0.21199 0 0.004933 -0.093884 0 3.870605 0
|
| 239 |
+
C C205 1 0.03017184 0.51103954 0.89754535 1 0.211925 0 0.004988 -0.093773 0 3.870642 0
|
| 240 |
+
C C206 1 0.93973691 0.92884503 0.39088723 1 0.415929 0 -0.002672 -0.028568 0 3.969359 0
|
| 241 |
+
C C207 1 0.93972633 0.57116199 0.10911891 1 0.416211 0 -0.002683 -0.028401 0 3.96925 0
|
| 242 |
+
C C208 1 0.06027691 0.07115607 0.60911819 1 0.416279 0 -0.002647 -0.028406 0 3.969333 0
|
| 243 |
+
C C209 1 0.06026855 0.42884293 0.89088529 1 0.416137 0 -0.002707 -0.028468 0 3.969452 0
|
| 244 |
+
C C210 1 0.04598780 0.08674008 0.30027817 1 0.296169 0 -0.051369 -0.064695 0 3.850213 0
|
| 245 |
+
C C211 1 0.04598379 0.41325987 0.19972082 1 0.295875 0 -0.051363 -0.064687 0 3.850234 0
|
| 246 |
+
C C212 1 0.95401482 0.91325792 0.69971934 1 0.295779 0 -0.051324 -0.06465 0 3.850179 0
|
| 247 |
+
C C213 1 0.95401281 0.58673876 0.80027689 1 0.295889 0 -0.051415 -0.064722 0 3.850317 0
|
| 248 |
+
C C214 1 0.94571933 0.12374128 0.26428824 1 -0.016076 0 -0.158532 -0.18813 0 3.927727 0
|
| 249 |
+
C C215 1 0.94571651 0.37625957 0.23571005 1 -0.016046 0 -0.158524 -0.188096 0 3.927666 0
|
| 250 |
+
C C216 1 0.05428329 0.87625862 0.73570983 1 -0.015657 0 -0.158507 -0.188089 0 3.927637 0
|
| 251 |
+
C C217 1 0.05428181 0.62374032 0.76428977 1 -0.01598 0 -0.158519 -0.188039 0 3.927682 0
|
| 252 |
+
N N218 1 0.00038704 0.07767242 0.11777118 1 -1.228514 0 -0.247528 0.032678 0 3.799221 0
|
| 253 |
+
N N219 1 0.00038390 0.42233094 0.38222646 1 -1.228242 0 -0.247454 0.03275 0 3.799162 0
|
| 254 |
+
N N220 1 0.99961386 0.92232749 0.88222631 1 -1.227936 0 -0.247432 0.03284 0 3.799126 0
|
| 255 |
+
N N221 1 0.99961442 0.57767274 0.61777504 1 -1.227921 0 -0.247482 0.032771 0 3.799209 0
|
| 256 |
+
N N222 1 0.10051547 0.12855153 0.03325021 1 -1.20218 0 -0.354188 -0.28283 0 3.533069 0
|
| 257 |
+
N N223 1 0.10051539 0.37144883 0.46674658 1 -1.202022 0 -0.35416 -0.282781 0 3.532887 0
|
| 258 |
+
N N224 1 0.89948457 0.87144521 0.96674635 1 -1.201735 0 -0.354212 -0.282886 0 3.533052 0
|
| 259 |
+
N N225 1 0.89948637 0.62855676 0.53325549 1 -1.201735 0 -0.354187 -0.282814 0 3.533126 0
|
| 260 |
+
N N226 1 0.96449748 0.87923212 0.31246234 1 -1.217077 0 -0.37038 -0.304541 0 3.585808 0
|
| 261 |
+
N N227 1 0.96449426 0.62077414 0.18754475 1 -1.217448 0 -0.370326 -0.304603 0 3.585801 0
|
| 262 |
+
N N228 1 0.03550859 0.12076896 0.68754423 1 -1.217505 0 -0.370278 -0.304528 0 3.585717 0
|
| 263 |
+
N N229 1 0.03550320 0.37922696 0.81246008 1 -1.217206 0 -0.370376 -0.304566 0 3.585743 0
|
| 264 |
+
N N230 1 0.01259842 0.01093810 0.32231987 1 -1.234885 0 -0.241062 0.051001 0 3.767087 0
|
| 265 |
+
N N231 1 0.01259117 0.48906580 0.17768143 1 -1.235571 0 -0.241118 0.050626 0 3.766968 0
|
| 266 |
+
N N232 1 0.98740506 0.98906241 0.67768071 1 -1.235107 0 -0.241082 0.050814 0 3.767037 0
|
| 267 |
+
N N233 1 0.98740199 0.51093535 0.82231934 1 -1.234951 0 -0.241158 0.050694 0 3.76689 0
|
| 268 |
+
O O234 1 0.72214964 0.71352138 0.91011024 1 -1.158352 0 -0.349088 -0.566377 0 2.12356 0
|
| 269 |
+
O O235 1 0.72215098 0.78647890 0.58988816 1 -1.158276 0 -0.349093 -0.566322 0 2.123666 0
|
| 270 |
+
O O236 1 0.27784868 0.28647723 0.08988921 1 -1.15837 0 -0.349087 -0.566292 0 2.123599 0
|
| 271 |
+
O O237 1 0.27784906 0.21352288 0.41011222 1 -1.158412 0 -0.349046 -0.566294 0 2.123607 0
|
| 272 |
+
O O238 1 0.77033998 0.63524871 0.99183643 1 -1.160147 0 -0.334009 -0.56159 0 2.219552 0
|
| 273 |
+
O O239 1 0.77034577 0.86475134 0.50816308 1 -1.160254 0 -0.3339 -0.561454 0 2.219742 0
|
| 274 |
+
O O240 1 0.22966006 0.36474803 0.00816014 1 -1.160222 0 -0.333931 -0.56148 0 2.219573 0
|
| 275 |
+
O O241 1 0.22965255 0.13525107 0.49183806 1 -1.160265 0 -0.333939 -0.561486 0 2.219738 0
|
| 276 |
+
O O242 1 0.55826441 0.35044996 0.68911259 1 -1.102193 0 -0.152438 -0.212393 0 2.559601 0
|
| 277 |
+
O O243 1 0.55826186 0.14955377 0.81088539 1 -1.102257 0 -0.152461 -0.212462 0 2.559652 0
|
| 278 |
+
O O244 1 0.44173477 0.64955120 0.31088644 1 -1.102182 0 -0.152433 -0.212425 0 2.559563 0
|
| 279 |
+
O O245 1 0.44173646 0.85044802 0.18911498 1 -1.102208 0 -0.152479 -0.212509 0 2.559611 0
|
| 280 |
+
O O246 1 0.55754239 0.09952364 0.47077693 1 -1.10379 0 -0.147179 -0.212417 0 2.56859 0
|
| 281 |
+
O O247 1 0.55754616 0.40048088 0.02922584 1 -1.103782 0 -0.147232 -0.212442 0 2.568652 0
|
| 282 |
+
O O248 1 0.44245593 0.90047751 0.52922383 1 -1.103811 0 -0.14718 -0.212366 0 2.568615 0
|
| 283 |
+
O O249 1 0.44246077 0.59951961 0.97077591 1 -1.103842 0 -0.147233 -0.212479 0 2.568421 0
|
| 284 |
+
O O250 1 0.98844272 0.28905330 0.61596108 1 -1.197555 0 -0.339086 -0.601624 0 2.249723 0
|
| 285 |
+
O O251 1 0.98844225 0.21094334 0.88403609 1 -1.197679 0 -0.339168 -0.601781 0 2.249663 0
|
| 286 |
+
O O252 1 0.01155732 0.71094851 0.38403639 1 -1.197611 0 -0.339106 -0.601635 0 2.249769 0
|
| 287 |
+
O O253 1 0.01155865 0.78905277 0.11596029 1 -1.197991 0 -0.339058 -0.601637 0 2.24973 0
|
| 288 |
+
O O254 1 0.97315642 0.20793398 0.48629428 1 -1.185715 0 -0.324635 -0.560317 0 2.20659 0
|
| 289 |
+
O O255 1 0.97315509 0.29206741 0.01370126 1 -1.185794 0 -0.324657 -0.560442 0 2.206479 0
|
| 290 |
+
O O256 1 0.02684362 0.79206974 0.51370374 1 -1.185898 0 -0.324684 -0.560395 0 2.20649 0
|
| 291 |
+
O O257 1 0.02684581 0.70793062 0.98629393 1 -1.185904 0 -0.324747 -0.560466 0 2.206481 0
|
| 292 |
+
O O258 1 0.73952699 0.89609103 0.11864349 1 -1.15321 0 -0.326753 -0.542765 0 2.194516 0
|
| 293 |
+
O O259 1 0.73953519 0.60390300 0.38135648 1 -1.152593 0 -0.326779 -0.542866 0 2.194496 0
|
| 294 |
+
O O260 1 0.26046961 0.10390440 0.88135619 1 -1.152725 0 -0.326738 -0.54282 0 2.194516 0
|
| 295 |
+
O O261 1 0.26047087 0.39609114 0.61864515 1 -1.153078 0 -0.326804 -0.542856 0 2.194549 0
|
| 296 |
+
O O262 1 0.76274960 0.79395166 0.17814382 1 -1.180845 0 -0.340671 -0.590749 0 2.323701 0
|
| 297 |
+
O O263 1 0.76274743 0.70604664 0.32186323 1 -1.180701 0 -0.340682 -0.590781 0 2.323698 0
|
| 298 |
+
O O264 1 0.23725732 0.20604627 0.82186009 1 -1.180694 0 -0.340711 -0.590764 0 2.323724 0
|
| 299 |
+
O O265 1 0.23725089 0.29395252 0.67814453 1 -1.180834 0 -0.340651 -0.590774 0 2.323715 0
|
qmof_database/relaxed_structures/qmof-75de2e0.cif
ADDED
|
@@ -0,0 +1,115 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_GdCuH10C16N5O9
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.75011052
|
| 5 |
+
_cell_length_b 10.59991664
|
| 6 |
+
_cell_length_c 11.47364037
|
| 7 |
+
_cell_angle_alpha 73.87609716
|
| 8 |
+
_cell_angle_beta 81.06230083
|
| 9 |
+
_cell_angle_gamma 60.79260976
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural GdCuH10C16N5O9
|
| 12 |
+
_chemical_formula_sum 'Gd2 Cu2 H20 C32 N10 O18'
|
| 13 |
+
_cell_volume 1095.99955757
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_cm5_charge
|
| 28 |
+
_atom_site_pbe_ddec_charge
|
| 29 |
+
_atom_site_pbe_ddec_spin_density
|
| 30 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 31 |
+
_atom_site_pbe_magmom
|
| 32 |
+
Gd Gd0 1 0.44114108 0.00657201 0.82378154 1 1.457845 2.025648 0.000192 2.16345 0.0
|
| 33 |
+
Gd Gd1 1 0.55885847 0.99342641 0.17622087 1 1.457853 2.02565 0.000192 2.163425 0.0
|
| 34 |
+
Cu Cu2 1 0.99999778 0.00000006 0.00000055 1 0.825942 0.645407 -0.702926 2.451398 -0.527
|
| 35 |
+
Cu Cu3 1 0.00000158 0.00000074 0.49999970 1 0.818367 0.633124 0.70229 2.444936 0.527
|
| 36 |
+
H H4 1 0.95690695 0.74883858 0.47601337 1 0.126995 0.105234 0.00113 0.991895 0.002
|
| 37 |
+
H H5 1 0.04309301 0.25116540 0.52398916 1 0.126971 0.105202 0.00113 0.991869 0.002
|
| 38 |
+
H H6 1 0.06134503 0.47124245 0.56967937 1 0.111355 0.116098 0.000696 1.027995 0.001
|
| 39 |
+
H H7 1 0.93865489 0.52876375 0.43032253 1 0.111343 0.116074 0.000696 1.027948 0.001
|
| 40 |
+
H H8 1 0.33714141 0.50982316 0.77386587 1 0.115354 0.12731 0.00062 1.012411 0.001
|
| 41 |
+
H H9 1 0.66286850 0.49017280 0.22613027 1 0.115342 0.127324 0.00062 1.012318 0.001
|
| 42 |
+
H H10 1 0.22587193 0.78473295 0.67322283 1 0.12096 0.08948 0.001057 1.030694 0.002
|
| 43 |
+
H H11 1 0.77413609 0.21526529 0.32677473 1 0.120928 0.089512 0.001058 1.030663 0.002
|
| 44 |
+
H H12 1 0.02509639 0.25567260 0.82597458 1 0.122859 0.100316 -0.001078 1.024611 -0.002
|
| 45 |
+
H H13 1 0.97489936 0.74432812 0.17402957 1 0.12285 0.100286 -0.001077 1.024613 -0.002
|
| 46 |
+
H H14 1 0.87487201 0.53616523 0.77151842 1 0.109026 0.119473 -0.000685 1.016279 -0.001
|
| 47 |
+
H H15 1 0.12512128 0.46383875 0.22848174 1 0.109044 0.119516 -0.000685 1.016351 -0.001
|
| 48 |
+
H H16 1 0.58325744 0.48968300 0.06085832 1 0.116673 0.123887 -0.000647 1.005366 -0.001
|
| 49 |
+
H H17 1 0.41673827 0.51031537 0.93914126 1 0.116681 0.123898 -0.000647 1.005398 -0.001
|
| 50 |
+
H H18 1 0.74454293 0.21251260 0.10686870 1 0.127931 0.097639 -0.001135 1.013384 -0.002
|
| 51 |
+
H H19 1 0.25545275 0.78749027 0.89313224 1 0.127941 0.097638 -0.001135 1.01338 -0.002
|
| 52 |
+
H H20 1 0.49626776 0.84026802 0.65042107 1 0.325366 0.41067 1e-06 0.883989 0.0
|
| 53 |
+
H H21 1 0.50373169 0.15973478 0.34957838 1 0.325383 0.41064 1e-06 0.88402 0.0
|
| 54 |
+
H H22 1 0.34227123 0.94848021 0.59844217 1 0.299639 0.41646 -1.7e-05 0.904695 0.0
|
| 55 |
+
H H23 1 0.65772825 0.05152035 0.40155703 1 0.299664 0.416497 -1.7e-05 0.904642 0.0
|
| 56 |
+
C C24 1 0.80579022 0.02668797 0.70952233 1 0.101899 0.00334 0.000446 3.895692 0.001
|
| 57 |
+
C C25 1 0.19421070 0.97331376 0.29047892 1 0.1019 0.003386 0.000445 3.895761 0.001
|
| 58 |
+
C C26 1 0.81357947 0.01357810 0.83345462 1 0.097047 -0.004558 0.000346 3.920741 0.0
|
| 59 |
+
C C27 1 0.18641915 0.98642035 0.16654881 1 0.097077 -0.004573 0.000346 3.920781 0.0
|
| 60 |
+
C C28 1 0.70212296 0.03957772 0.62736738 1 0.228984 0.628761 -1e-06 4.201052 0.0
|
| 61 |
+
C C29 1 0.29788031 0.96041827 0.37262812 1 0.228974 0.628711 -1e-06 4.201121 0.0
|
| 62 |
+
C C30 1 0.72840072 0.99451781 0.94420677 1 0.230161 0.626678 0.000178 4.197113 0.0
|
| 63 |
+
C C31 1 0.27159735 0.00548164 0.05579212 1 0.230185 0.626696 0.000178 4.197061 0.0
|
| 64 |
+
C C32 1 0.04171624 0.69107080 0.54200617 1 0.05389 0.089447 6.1e-05 3.91805 -0.001
|
| 65 |
+
C C33 1 0.95828708 0.30892983 0.45799674 1 0.053954 0.089583 6.1e-05 3.918034 -0.001
|
| 66 |
+
C C34 1 0.09850901 0.53925713 0.59380370 1 -0.074418 -0.139681 0.004445 3.936588 0.005
|
| 67 |
+
C C35 1 0.90149188 0.46074455 0.40619583 1 -0.074384 -0.13968 0.004445 3.93651 0.005
|
| 68 |
+
C C36 1 0.20515226 0.47264125 0.67924530 1 0.011942 0.035611 -0.002779 3.92303 -0.003
|
| 69 |
+
C C37 1 0.79485568 0.52736141 0.32075102 1 0.011921 0.035639 -0.002778 3.922964 -0.003
|
| 70 |
+
C C38 1 0.25332469 0.56067522 0.70822575 1 -0.070453 -0.126592 0.004407 3.915521 0.005
|
| 71 |
+
C C39 1 0.74668424 0.43932297 0.29176993 1 -0.070434 -0.126584 0.004407 3.915388 0.005
|
| 72 |
+
C C40 1 0.19243870 0.71134710 0.65292417 1 0.049998 0.091469 -0.000189 3.922209 -0.001
|
| 73 |
+
C C41 1 0.80756837 0.28865342 0.34707552 1 0.050043 0.0914 -0.000189 3.922328 -0.001
|
| 74 |
+
C C42 1 0.26918108 0.30971246 0.73996621 1 0.190296 0.55635 5.7e-05 4.251894 0.0
|
| 75 |
+
C C43 1 0.73082027 0.69028807 0.26003182 1 0.190258 0.556327 5.7e-05 4.251973 0.0
|
| 76 |
+
C C44 1 0.92718991 0.31288972 0.87614245 1 0.048265 0.087357 -0.000283 3.915733 0.001
|
| 77 |
+
C C45 1 0.07280581 0.68711093 0.12385911 1 0.048235 0.087348 -0.000283 3.915736 0.001
|
| 78 |
+
C C46 1 0.84417222 0.46653778 0.84620331 1 -0.074087 -0.131496 -0.004543 3.922197 -0.005
|
| 79 |
+
C C47 1 0.15582020 0.53346405 0.15380021 1 -0.074004 -0.131479 -0.004543 3.922292 -0.005
|
| 80 |
+
C C48 1 0.71799949 0.53198721 0.91269162 1 0.009727 0.029025 0.002627 3.922984 0.003
|
| 81 |
+
C C49 1 0.28199489 0.46800790 0.08731085 1 0.009628 0.028922 0.002628 3.922857 0.003
|
| 82 |
+
C C50 1 0.68136419 0.44087691 0.00860646 1 -0.06839 -0.12736 -0.00442 3.930006 -0.005
|
| 83 |
+
C C51 1 0.31863256 0.55911933 0.99139704 1 -0.068406 -0.127319 -0.004421 3.929902 -0.005
|
| 84 |
+
C C52 1 0.76999314 0.28822853 0.03431197 1 0.055617 0.098781 5.1e-05 3.915822 0.001
|
| 85 |
+
C C53 1 0.23000066 0.71176982 0.96568620 1 0.055665 0.098797 5.1e-05 3.915784 0.001
|
| 86 |
+
C C54 1 0.62138709 0.69669552 0.87883374 1 0.195948 0.569655 -0.000102 4.227892 0.0
|
| 87 |
+
C C55 1 0.37860730 0.30330189 0.12117157 1 0.195963 0.569674 -0.000102 4.227744 0.0
|
| 88 |
+
N N56 1 0.92702970 0.03090400 0.65889506 1 -0.266473 -0.188184 0.049745 3.714331 0.062
|
| 89 |
+
N N57 1 0.07297027 0.96909773 0.34110635 1 -0.266465 -0.188182 0.049745 3.714313 0.062
|
| 90 |
+
N N58 1 0.00641319 0.02290060 0.74133861 1 -0.094244 -0.047711 0.000403 3.196676 0.001
|
| 91 |
+
N N59 1 0.99358631 0.97710001 0.25866233 1 -0.094262 -0.047768 0.000403 3.196713 0.001
|
| 92 |
+
N N60 1 0.93791695 0.01214666 0.84651586 1 -0.258001 -0.172107 -0.049853 3.706824 -0.063
|
| 93 |
+
N N61 1 0.06208159 0.98785394 0.15348437 1 -0.257996 -0.172029 -0.04985 3.706775 -0.063
|
| 94 |
+
N N62 1 0.08811960 0.77483696 0.57209087 1 -0.332173 -0.20529 0.069858 3.595706 0.09
|
| 95 |
+
N N63 1 0.91188410 0.22516690 0.42790758 1 -0.332185 -0.205329 0.069858 3.595833 0.09
|
| 96 |
+
N N64 1 0.88954723 0.22632091 0.96842636 1 -0.336478 -0.210347 -0.070226 3.601073 -0.09
|
| 97 |
+
N N65 1 0.11045130 0.77368194 0.03157497 1 -0.336483 -0.210313 -0.070225 3.600963 -0.09
|
| 98 |
+
O O66 1 0.65802172 0.77594244 0.78963255 1 -0.370186 -0.625147 0.000159 2.178818 0.0
|
| 99 |
+
O O67 1 0.34197260 0.22405939 0.21037152 1 -0.370166 -0.625079 0.000159 2.17885 0.0
|
| 100 |
+
O O68 1 0.50444450 0.75210692 0.93805258 1 -0.3661 -0.606942 0.000181 2.205274 0.0
|
| 101 |
+
O O69 1 0.49555134 0.24788939 0.06195367 1 -0.366157 -0.607052 0.000181 2.205129 0.0
|
| 102 |
+
O O70 1 0.34994250 0.26266920 0.82927953 1 -0.371428 -0.603067 -0.00018 2.188847 0.0
|
| 103 |
+
O O71 1 0.65006173 0.73732908 0.17071865 1 -0.371395 -0.603041 -0.000179 2.188915 0.0
|
| 104 |
+
O O72 1 0.24357023 0.22387275 0.69997097 1 -0.368966 -0.617241 -0.000224 2.141921 0.0
|
| 105 |
+
O O73 1 0.75643164 0.77612670 0.30002902 1 -0.368977 -0.61727 -0.000224 2.141903 0.0
|
| 106 |
+
O O74 1 0.57441191 0.07585106 0.66476932 1 -0.409276 -0.66597 2.7e-05 2.288873 0.0
|
| 107 |
+
O O75 1 0.42558857 0.92414049 0.33522615 1 -0.409295 -0.665997 2.7e-05 2.288909 0.0
|
| 108 |
+
O O76 1 0.75153039 0.01791192 0.52265822 1 -0.302741 -0.560898 -0.002237 2.184713 -0.002
|
| 109 |
+
O O77 1 0.24847427 0.98208741 0.47733785 1 -0.302731 -0.560837 -0.002238 2.184707 -0.002
|
| 110 |
+
O O78 1 0.61494742 0.98723496 0.93960159 1 -0.394741 -0.675769 0.000282 2.419637 0.0
|
| 111 |
+
O O79 1 0.38505056 0.01276661 0.06039323 1 -0.394717 -0.675766 0.000282 2.41975 0.0
|
| 112 |
+
O O80 1 0.77250060 0.98400903 0.04550475 1 -0.349591 -0.636473 0.001967 2.258926 0.002
|
| 113 |
+
O O81 1 0.22749831 0.01599480 0.95449101 1 -0.349641 -0.636491 0.001967 2.258768 0.002
|
| 114 |
+
O O82 1 0.39925544 0.90497312 0.67444153 1 -0.622205 -0.843166 -2.3e-05 2.020218 0.0
|
| 115 |
+
O O83 1 0.60074315 0.09502529 0.32556017 1 -0.62224 -0.843148 -2.3e-05 2.020245 0.0
|
qmof_database/relaxed_structures/qmof-76e817e.cif
ADDED
|
@@ -0,0 +1,261 @@
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|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn4H6C24S4Br2O17
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 19.69527718
|
| 5 |
+
_cell_length_b 19.73165027
|
| 6 |
+
_cell_length_c 33.40473299
|
| 7 |
+
_cell_angle_alpha 79.06743454
|
| 8 |
+
_cell_angle_beta 79.17770045
|
| 9 |
+
_cell_angle_gamma 63.93757587
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn4H6C24S4Br2O17
|
| 12 |
+
_chemical_formula_sum 'Zn16 H24 C96 S16 Br8 O68'
|
| 13 |
+
_cell_volume 11369.51808776
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Zn Zn0 1 0.05585757 0.40016530 0.47814182 1 1.318447 0 0.66997 0.973003 0 2.332659 0
|
| 35 |
+
Zn Zn1 1 0.98489818 0.48332365 0.56055204 1 1.310698 0 0.675818 0.961902 0 2.36666 0
|
| 36 |
+
Zn Zn2 1 0.05857552 0.56091898 0.48172602 1 1.32029 0 0.672252 0.964075 0 2.383695 0
|
| 37 |
+
Zn Zn3 1 0.90062911 0.55566702 0.48016061 1 1.313151 0 0.671596 0.961525 0 2.392615 0
|
| 38 |
+
Zn Zn4 1 0.69376102 0.34952041 0.27199824 1 1.317345 0 0.669664 0.972725 0 2.332148 0
|
| 39 |
+
Zn Zn5 1 0.69051492 0.18814164 0.26659448 1 1.315756 0 0.672841 0.967459 0 2.34743 0
|
| 40 |
+
Zn Zn6 1 0.76923612 0.26713899 0.19029602 1 1.317715 0 0.672034 0.963376 0 2.381622 0
|
| 41 |
+
Zn Zn7 1 0.84800438 0.19377471 0.27144562 1 1.321977 0 0.674577 0.95742 0 2.399661 0
|
| 42 |
+
Zn Zn8 1 0.26592744 0.76587359 0.68941002 1 1.313989 0 0.675641 0.961294 0 2.36723 0
|
| 43 |
+
Zn Zn9 1 0.34992803 0.69649662 0.77101705 1 1.321233 0 0.672569 0.965852 0 2.355667 0
|
| 44 |
+
Zn Zn10 1 0.19189459 0.84910068 0.77071341 1 1.318649 0 0.669279 0.968827 0 2.369866 0
|
| 45 |
+
Zn Zn11 1 0.19184444 0.68861355 0.76829191 1 1.320622 0 0.672283 0.963826 0 2.383085 0
|
| 46 |
+
Zn Zn12 1 0.55884840 0.06240276 0.98347813 1 1.315371 0 0.672613 0.967108 0 2.347887 0
|
| 47 |
+
Zn Zn13 1 0.40145764 0.05404326 0.97724407 1 1.32023 0 0.675826 0.961967 0 2.363004 0
|
| 48 |
+
Zn Zn14 1 0.55826276 0.90103416 0.97928363 1 1.319692 0 0.669291 0.968879 0 2.368143 0
|
| 49 |
+
Zn Zn15 1 0.48011158 0.98354322 0.05971503 1 1.318497 0 0.672039 0.964007 0 2.382582 0
|
| 50 |
+
H H16 1 0.74961647 0.44950033 0.34936646 1 0.135722 0 0.110427 0.130198 0 1.001487 0
|
| 51 |
+
H H17 1 0.99937066 0.30201408 0.40061660 1 0.153244 0 0.110542 0.130173 0 1.001824 0
|
| 52 |
+
H H18 1 0.20077342 0.69983605 0.60209614 1 0.13381 0 0.112066 0.132687 0 0.998923 0
|
| 53 |
+
H H19 1 0.04906557 0.55028264 0.64790618 1 0.133299 0 0.111886 0.132258 0 0.998974 0
|
| 54 |
+
H H20 1 0.64761475 0.14914408 0.04967884 1 0.120138 0 0.111221 0.131197 0 1.000576 0
|
| 55 |
+
H H21 1 0.60264670 0.10060770 0.20037822 1 0.118604 0 0.111394 0.131345 0 1.00098 0
|
| 56 |
+
H H22 1 0.30417366 0.99839337 0.90120778 1 0.13781 0 0.112298 0.133623 0 0.997987 0
|
| 57 |
+
H H23 1 0.44695896 0.75016949 0.84859992 1 0.110713 0 0.111597 0.132585 0 0.998519 0
|
| 58 |
+
H H24 1 0.32719978 0.53993933 0.39821984 1 0.600368 0 0.342671 0.3685 0 0.865525 0
|
| 59 |
+
H H25 1 0.42253477 0.20956643 0.35215778 1 0.594629 0 0.34317 0.368864 0 0.86504 0
|
| 60 |
+
H H26 1 0.75448862 0.54123568 0.68456349 1 0.616804 0 0.343377 0.368687 0 0.865889 0
|
| 61 |
+
H H27 1 0.49623367 0.70813544 0.56571801 1 0.623463 0 0.343212 0.369493 0 0.864306 0
|
| 62 |
+
H H28 1 0.04175584 0.25447837 0.68353396 1 0.618945 0 0.343206 0.368998 0 0.864654 0
|
| 63 |
+
H H29 1 0.20887363 0.99469513 0.56628429 1 0.593725 0 0.343201 0.36933 0 0.864404 0
|
| 64 |
+
H H30 1 0.74377383 0.81657119 0.38712978 1 0.608929 0 0.342895 0.36942 0 0.864191 0
|
| 65 |
+
H H31 1 0.00450396 0.93257137 0.36316408 1 0.590351 0 0.342736 0.369135 0 0.864285 0
|
| 66 |
+
H H32 1 0.70801509 0.49575728 0.06638263 1 0.614325 0 0.342374 0.367961 0 0.865621 0
|
| 67 |
+
H H33 1 0.54146730 0.75477352 0.18401262 1 0.622991 0 0.342991 0.36917 0 0.864641 0
|
| 68 |
+
H H34 1 0.14902126 0.07705579 0.21926694 1 0.610223 0 0.342966 0.368271 0 0.865216 0
|
| 69 |
+
H H35 1 0.10007214 0.17376569 0.03062013 1 0.59693 0 0.342936 0.369301 0 0.864706 0
|
| 70 |
+
H H36 1 0.50704225 0.43267149 0.86292446 1 0.601167 0 0.342869 0.368409 0 0.866318 0
|
| 71 |
+
H H37 1 0.24486017 0.31814725 0.88672610 1 0.622071 0 0.343277 0.368923 0 0.864487 0
|
| 72 |
+
H H38 1 0.92199197 0.70988020 0.85192929 1 0.594103 0 0.343401 0.369574 0 0.863473 0
|
| 73 |
+
H H39 1 0.82818800 0.04062321 0.89769271 1 0.631749 0 0.343296 0.369444 0 0.864768 0
|
| 74 |
+
C C40 1 0.06197503 0.31614831 0.56167395 1 1.597154 0 0.213224 0.622771 0 4.222515 0
|
| 75 |
+
C C41 1 0.06941395 0.57093655 0.56789850 1 1.578664 0 0.229425 0.615751 0 4.153871 0
|
| 76 |
+
C C42 1 0.18368776 0.43988354 0.43833735 1 1.620963 0 0.212505 0.62169 0 4.222608 0
|
| 77 |
+
C C43 1 0.93557410 0.68421931 0.43883662 1 1.579683 0 0.212621 0.62101 0 4.223512 0
|
| 78 |
+
C C44 1 0.93018790 0.43125303 0.43142032 1 1.590298 0 0.229621 0.617834 0 4.152539 0
|
| 79 |
+
C C45 1 0.81725171 0.56098016 0.56285718 1 1.566506 0 0.213147 0.620656 0 4.223777 0
|
| 80 |
+
C C46 1 0.56606801 0.30960624 0.31126946 1 1.586196 0 0.212979 0.622528 0 4.22017 0
|
| 81 |
+
C C47 1 0.68335262 0.18003545 0.18040395 1 1.599969 0 0.228916 0.615841 0 4.150693 0
|
| 82 |
+
C C48 1 0.68964176 0.43365492 0.18829658 1 1.592087 0 0.212088 0.62164 0 4.22017 0
|
| 83 |
+
C C49 1 0.93536100 0.18789364 0.18952264 1 1.570842 0 0.211669 0.617413 0 4.227323 0
|
| 84 |
+
C C50 1 0.81851364 0.31970294 0.31898300 1 1.584795 0 0.228831 0.615791 0 4.154121 0
|
| 85 |
+
C C51 1 0.81276099 0.06515434 0.31128862 1 1.566051 0 0.212624 0.619804 0 4.224337 0
|
| 86 |
+
C C52 1 0.43322257 0.68947207 0.68755753 1 1.57605 0 0.212883 0.622041 0 4.220692 0
|
| 87 |
+
C C53 1 0.31702117 0.82146984 0.81856155 1 1.605426 0 0.229884 0.616216 0 4.152596 0
|
| 88 |
+
C C54 1 0.18772550 0.93330699 0.68795381 1 1.569232 0 0.212445 0.620521 0 4.224159 0
|
| 89 |
+
C C55 1 0.06546212 0.80965669 0.81130012 1 1.583264 0 0.212044 0.618595 0 4.225383 0
|
| 90 |
+
C C56 1 0.18051219 0.67917235 0.68206880 1 1.586769 0 0.229335 0.61529 0 4.15446 0
|
| 91 |
+
C C57 1 0.31504626 0.56629087 0.81142242 1 1.561193 0 0.212987 0.62095 0 4.220577 0
|
| 92 |
+
C C58 1 0.43674669 0.18426614 0.93841493 1 1.605707 0 0.212725 0.620278 0 4.225854 0
|
| 93 |
+
C C59 1 0.43432111 0.92752889 0.93095227 1 1.5954 0 0.229953 0.614787 0 4.15107 0
|
| 94 |
+
C C60 1 0.68433201 0.94117866 0.93908649 1 1.575161 0 0.212502 0.621982 0 4.218041 0
|
| 95 |
+
C C61 1 0.56066382 0.81674199 0.06221983 1 1.579349 0 0.212229 0.620812 0 4.222114 0
|
| 96 |
+
C C62 1 0.56682624 0.06977188 0.06966169 1 1.598064 0 0.228471 0.614993 0 4.152928 0
|
| 97 |
+
C C63 1 0.31418969 0.06196681 0.05987844 1 1.561277 0 0.213039 0.620769 0 4.225897 0
|
| 98 |
+
C C64 1 0.89864920 0.40580962 0.40238234 1 -0.022067 0 -0.011962 -0.057589 0 3.912883 0
|
| 99 |
+
C C65 1 0.85024837 0.34560969 0.34771330 1 0.052281 0 -0.011727 -0.055738 0 3.909996 0
|
| 100 |
+
C C66 1 0.82726719 0.44771119 0.38747550 1 -0.054092 0 -0.007328 0.100144 0 3.91866 0
|
| 101 |
+
C C67 1 0.92175460 0.30378552 0.36252310 1 -0.122352 0 -0.006582 0.099326 0 3.918877 0
|
| 102 |
+
C C68 1 0.80468435 0.41725682 0.36081109 1 0.011872 0 -0.085463 -0.139185 0 3.955833 0
|
| 103 |
+
C C69 1 0.94429303 0.33425528 0.38919424 1 0.038359 0 -0.085877 -0.138465 0 3.956096 0
|
| 104 |
+
C C70 1 0.09946597 0.60036520 0.59567812 1 -0.012835 0 -0.012211 -0.057942 0 3.914102 0
|
| 105 |
+
C C71 1 0.15027216 0.64987243 0.65432396 1 -0.014344 0 -0.012192 -0.05797 0 3.913594 0
|
| 106 |
+
C C72 1 0.14296361 0.64314714 0.58282406 1 -0.075772 0 -0.006821 0.100543 0 3.922963 0
|
| 107 |
+
C C73 1 0.10679841 0.60706600 0.66718648 1 -0.077099 0 -0.007087 0.100337 0 3.921763 0
|
| 108 |
+
C C74 1 0.16722712 0.66683034 0.61194657 1 0.054608 0 -0.085051 -0.137709 0 3.952546 0
|
| 109 |
+
C C75 1 0.08251443 0.58339450 0.63805833 1 0.06113 0 -0.08446 -0.136397 0 3.951545 0
|
| 110 |
+
C C76 1 0.30465131 0.45432383 0.40076926 1 0.593056 0 0.087086 0.281106 0 4.08245 0
|
| 111 |
+
C C77 1 0.44530244 0.29509116 0.34928885 1 0.575471 0 0.086047 0.280378 0 4.086945 0
|
| 112 |
+
C C78 1 0.25831531 0.41543479 0.41385761 1 -0.144644 0 -0.038255 -0.231195 0 3.91272 0
|
| 113 |
+
C C79 1 0.49167266 0.33388355 0.33606813 1 -0.086862 0 -0.038775 -0.232932 0 3.913568 0
|
| 114 |
+
C C80 1 0.37719815 0.33918885 0.37294037 1 -0.161539 0 -0.03959 -0.137881 0 4.149642 0
|
| 115 |
+
C C81 1 0.37291853 0.41019863 0.37720067 1 -0.138919 0 -0.039533 -0.136665 0 4.145557 0
|
| 116 |
+
C C82 1 0.72589714 0.57589934 0.63030241 1 0.614918 0 0.086593 0.280803 0 4.08821 0
|
| 117 |
+
C C83 1 0.52455978 0.67355887 0.62003668 1 0.62032 0 0.086358 0.281924 0 4.086496 0
|
| 118 |
+
C C84 1 0.74313967 0.58505769 0.58771429 1 -0.141183 0 -0.038467 -0.230859 0 3.918863 0
|
| 119 |
+
C C85 1 0.50735530 0.66469634 0.66265487 1 -0.151469 0 -0.038173 -0.232396 0 3.917302 0
|
| 120 |
+
C C86 1 0.60445783 0.64103621 0.60832563 1 -0.148027 0 -0.039503 -0.140194 0 4.152288 0
|
| 121 |
+
C C87 1 0.64601016 0.60828079 0.64200550 1 -0.133943 0 -0.039539 -0.137669 0 4.151834 0
|
| 122 |
+
C C88 1 0.07674279 0.22541770 0.62943159 1 0.651562 0 0.086188 0.280673 0 4.085254 0
|
| 123 |
+
C C89 1 0.17392877 0.02399621 0.62033210 1 0.613793 0 0.086743 0.281217 0 4.090637 0
|
| 124 |
+
C C90 1 0.08633100 0.24212856 0.58677140 1 -0.112808 0 -0.038563 -0.232513 0 3.916035 0
|
| 125 |
+
C C91 1 0.16403636 0.00734099 0.66295693 1 -0.137393 0 -0.038601 -0.231561 0 3.919204 0
|
| 126 |
+
C C92 1 0.14199399 0.10369592 0.60819828 1 -0.146025 0 -0.039189 -0.137507 0 4.150218 0
|
| 127 |
+
C C93 1 0.10879982 0.14571278 0.64157069 1 -0.180944 0 -0.039153 -0.137946 0 4.14898 0
|
| 128 |
+
C C94 1 0.84199137 0.80119273 0.39734371 1 0.542279 0 0.086297 0.281089 0 4.090207 0
|
| 129 |
+
C C95 1 0.90609031 0.94831195 0.35305977 1 0.53871 0 0.087814 0.28382 0 4.082599 0
|
| 130 |
+
C C96 1 0.91045129 0.75833831 0.41405754 1 -0.093224 0 -0.038485 -0.23176 0 3.920564 0
|
| 131 |
+
C C97 1 0.83765130 0.99112600 0.33624958 1 -0.070156 0 -0.038296 -0.232239 0 3.918487 0
|
| 132 |
+
C C98 1 0.90758078 0.87883666 0.37524190 1 -0.130215 0 -0.039744 -0.140343 0 4.150894 0
|
| 133 |
+
C C99 1 0.84070951 0.87045355 0.37498573 1 -0.134175 0 -0.039529 -0.136953 0 4.150609 0
|
| 134 |
+
C C100 1 0.65512697 0.15310523 0.15040862 1 -0.006501 0 -0.011494 -0.056647 0 3.908707 0
|
| 135 |
+
C C101 1 0.59525241 0.09652668 0.09964633 1 -0.004531 0 -0.01172 -0.057317 0 3.909578 0
|
| 136 |
+
C C102 1 0.66762038 0.16674874 0.10721870 1 -0.066995 0 -0.007061 0.100699 0 3.920361 0
|
| 137 |
+
C C103 1 0.58272080 0.08293210 0.14283865 1 -0.063132 0 -0.006809 0.100984 0 3.921888 0
|
| 138 |
+
C C104 1 0.63794485 0.13861265 0.08297511 1 0.045826 0 -0.085604 -0.138003 0 3.953666 0
|
| 139 |
+
C C105 1 0.61242142 0.11103091 0.16708119 1 0.040058 0 -0.085561 -0.138366 0 3.955053 0
|
| 140 |
+
C C106 1 0.67403035 0.52452310 0.12055940 1 0.560307 0 0.087395 0.282983 0 4.082212 0
|
| 141 |
+
C C107 1 0.57541977 0.72583830 0.12987280 1 0.61743 0 0.087284 0.282101 0 4.086334 0
|
| 142 |
+
C C108 1 0.66460102 0.50769076 0.16321442 1 -0.084335 0 -0.038755 -0.232224 0 3.914253 0
|
| 143 |
+
C C109 1 0.58505821 0.74270737 0.08724379 1 -0.136346 0 -0.038666 -0.231754 0 3.914594 0
|
| 144 |
+
C C110 1 0.60797593 0.64612078 0.14191157 1 -0.129963 0 -0.039169 -0.136908 0 4.149206 0
|
| 145 |
+
C C111 1 0.64148448 0.60425612 0.10849686 1 -0.147721 0 -0.039295 -0.138756 0 4.147824 0
|
| 146 |
+
C C112 1 0.08208817 0.12396929 0.17773635 1 0.553541 0 0.087273 0.282178 0 4.083485 0
|
| 147 |
+
C C113 1 0.16740843 0.12640395 0.07190354 1 0.535604 0 0.08644 0.281595 0 4.090389 0
|
| 148 |
+
C C114 1 0.00967524 0.16299680 0.16494727 1 -0.099175 0 -0.038292 -0.230433 0 3.918687 0
|
| 149 |
+
C C115 1 0.23988274 0.08738609 0.08455139 1 -0.041881 0 -0.039004 -0.232799 0 3.920172 0
|
| 150 |
+
C C116 1 0.10997202 0.13975548 0.10602427 1 -0.183242 0 -0.039252 -0.137639 0 4.152621 0
|
| 151 |
+
C C117 1 0.13965618 0.11072748 0.14365525 1 -0.17896 0 -0.039828 -0.139088 0 4.149016 0
|
| 152 |
+
C C118 1 0.34394338 0.85177869 0.84753131 1 0.037039 0 -0.011886 -0.056699 0 3.911576 0
|
| 153 |
+
C C119 1 0.40726893 0.89685087 0.90222545 1 -0.045484 0 -0.011591 -0.056389 0 3.909647 0
|
| 154 |
+
C C120 1 0.30345269 0.92267690 0.86280812 1 -0.130087 0 -0.006891 0.101604 0 3.921271 0
|
| 155 |
+
C C121 1 0.44764904 0.82584520 0.88706065 1 -0.069315 0 -0.007325 0.100981 0 3.924422 0
|
| 156 |
+
C C122 1 0.33533229 0.94366893 0.88946859 1 0.067705 0 -0.085161 -0.137888 0 3.951881 0
|
| 157 |
+
C C123 1 0.41579853 0.80487068 0.86037177 1 0.076412 0 -0.084911 -0.138435 0 3.954724 0
|
| 158 |
+
C C124 1 0.40855848 0.44857390 0.85279930 1 0.530597 0 0.086002 0.280124 0 4.088091 0
|
| 159 |
+
C C125 1 0.34353367 0.30187962 0.89677083 1 0.563555 0 0.087576 0.282857 0 4.084008 0
|
| 160 |
+
C C126 1 0.34026606 0.49181721 0.83598090 1 -0.072805 0 -0.038648 -0.231313 0 3.916442 0
|
| 161 |
+
C C127 1 0.41181559 0.25862354 0.91366212 1 -0.114175 0 -0.038413 -0.23211 0 3.915495 0
|
| 162 |
+
C C128 1 0.34250106 0.37125377 0.87461087 1 -0.125201 0 -0.040001 -0.140852 0 4.150201 0
|
| 163 |
+
C C129 1 0.40952534 0.37926636 0.87501989 1 -0.138256 0 -0.03936 -0.136306 0 4.147137 0
|
| 164 |
+
C C130 1 0.94471121 0.79544364 0.84936105 1 0.550808 0 0.087571 0.281521 0 4.083389 0
|
| 165 |
+
C C131 1 0.80494517 0.95535232 0.90062870 1 0.518874 0 0.086311 0.280958 0 4.086579 0
|
| 166 |
+
C C132 1 0.99114924 0.83411397 0.83601188 1 -0.087883 0 -0.03874 -0.230939 0 3.917259 0
|
| 167 |
+
C C133 1 0.75839104 0.91685598 0.91407296 1 -0.069734 0 -0.038284 -0.231387 0 3.915038 0
|
| 168 |
+
C C134 1 0.87278352 0.91088591 0.87694263 1 -0.121878 0 -0.039354 -0.138238 0 4.149502 0
|
| 169 |
+
C C135 1 0.87666176 0.83989188 0.87294206 1 -0.112954 0 -0.039149 -0.136285 0 4.145702 0
|
| 170 |
+
S S136 1 0.29836199 0.32533637 0.39755577 1 0.242578 0 0.056926 0.107664 0 2.792587 0
|
| 171 |
+
S S137 1 0.45179621 0.42394340 0.35248355 1 0.233599 0 0.056557 0.107528 0 2.791537 0
|
| 172 |
+
S S138 1 0.66206134 0.63285134 0.56212990 1 0.247071 0 0.058379 0.110253 0 2.796795 0
|
| 173 |
+
S S139 1 0.58845841 0.61679572 0.68820184 1 0.24146 0 0.058013 0.109702 0 2.795736 0
|
| 174 |
+
S S140 1 0.13449580 0.16065082 0.56176088 1 0.235902 0 0.056594 0.107591 0 2.793054 0
|
| 175 |
+
S S141 1 0.11601936 0.08875666 0.68800849 1 0.235943 0 0.057293 0.108292 0 2.793726 0
|
| 176 |
+
S S142 1 0.97284032 0.80247499 0.40248247 1 0.240437 0 0.059217 0.111682 0 2.79573 0
|
| 177 |
+
S S143 1 0.77552214 0.94671783 0.34765306 1 0.239949 0 0.057875 0.109392 0 2.794933 0
|
| 178 |
+
S S144 1 0.61576686 0.58901469 0.18830050 1 0.236301 0 0.056842 0.107939 0 2.792588 0
|
| 179 |
+
S S145 1 0.63393511 0.66142890 0.06211280 1 0.23796 0 0.057863 0.109585 0 2.791973 0
|
| 180 |
+
S S146 1 0.01197670 0.18347342 0.11163171 1 0.293508 0 0.058548 0.109646 0 2.798145 0
|
| 181 |
+
S S147 1 0.23770476 0.06708437 0.13791622 1 0.278268 0 0.058564 0.110675 0 2.794064 0
|
| 182 |
+
S S148 1 0.27759942 0.44795378 0.84731587 1 0.23974 0 0.058969 0.111268 0 2.796269 0
|
| 183 |
+
S S149 1 0.47430685 0.30269013 0.90244554 1 0.242054 0 0.056986 0.108004 0 2.793581 0
|
| 184 |
+
S S150 1 0.95163787 0.92436141 0.85205384 1 0.233752 0 0.057802 0.108889 0 2.797597 0
|
| 185 |
+
S S151 1 0.79768163 0.82663684 0.89790696 1 0.235148 0 0.057242 0.108309 0 2.794877 0
|
| 186 |
+
Br Br152 1 0.75600045 0.54592197 0.40068039 1 -0.031533 0 0.016538 -0.06184 0 1.385088 0
|
| 187 |
+
Br Br153 1 0.99331388 0.20583678 0.34913998 1 -0.025393 0 0.019741 -0.057047 0 1.387479 0
|
| 188 |
+
Br Br154 1 0.17339495 0.67221714 0.52721372 1 -0.030404 0 0.015622 -0.063211 0 1.381713 0
|
| 189 |
+
Br Br155 1 0.07671187 0.57756486 0.72279090 1 -0.027455 0 0.015819 -0.063111 0 1.381238 0
|
| 190 |
+
Br Br156 1 0.72315229 0.22247811 0.07767280 1 -0.028482 0 0.016146 -0.06271 0 1.383789 0
|
| 191 |
+
Br Br157 1 0.52676323 0.02765249 0.17241248 1 -0.029448 0 0.016146 -0.062604 0 1.383903 0
|
| 192 |
+
Br Br158 1 0.20560295 0.99572447 0.84971139 1 -0.035158 0 0.014409 -0.066218 0 1.379918 0
|
| 193 |
+
Br Br159 1 0.54558181 0.75292435 0.90010194 1 -0.034566 0 0.013373 -0.067074 0 1.379994 0
|
| 194 |
+
O O160 1 0.00081304 0.49859684 0.50012430 1 -1.225008 0 -0.570017 -1.030231 0 2.522879 0
|
| 195 |
+
O O161 1 0.07813642 0.31491538 0.52263023 1 -1.182371 0 -0.326898 -0.558075 0 2.322302 0
|
| 196 |
+
O O162 1 0.03379191 0.53058334 0.58554049 1 -1.166146 0 -0.310687 -0.535327 0 2.328979 0
|
| 197 |
+
O O163 1 0.15475864 0.50663190 0.44898916 1 -1.162633 0 -0.312783 -0.523942 0 2.334024 0
|
| 198 |
+
O O164 1 0.02716797 0.37475091 0.58062937 1 -1.165151 0 -0.312506 -0.524513 0 2.3334 0
|
| 199 |
+
O O165 1 0.15414347 0.39157200 0.44673992 1 -1.183202 0 -0.325976 -0.557486 0 2.324345 0
|
| 200 |
+
O O166 1 0.08146148 0.58838607 0.52951366 1 -1.168416 0 -0.309481 -0.539283 0 2.434114 0
|
| 201 |
+
O O167 1 0.00320607 0.65709730 0.44895659 1 -1.171578 0 -0.324377 -0.551615 0 2.338475 0
|
| 202 |
+
O O168 1 0.88812018 0.49495312 0.44429567 1 -1.175091 0 -0.310477 -0.539887 0 2.445191 0
|
| 203 |
+
O O169 1 0.88893998 0.65325611 0.44820110 1 -1.156178 0 -0.313084 -0.525079 0 2.332184 0
|
| 204 |
+
O O170 1 0.99684904 0.38638435 0.44081323 1 -1.169055 0 -0.31278 -0.540528 0 2.312876 0
|
| 205 |
+
O O171 1 0.87641704 0.52646351 0.58156450 1 -1.164498 0 -0.313359 -0.527095 0 2.328477 0
|
| 206 |
+
O O172 1 0.81540107 0.57738812 0.52386451 1 -1.139012 0 -0.324008 -0.549808 0 2.339506 0
|
| 207 |
+
O O173 1 0.74866534 0.25065746 0.25043275 1 -1.226033 0 -0.569932 -1.029962 0 2.519613 0
|
| 208 |
+
O O174 1 0.59561869 0.35792964 0.30326575 1 -1.179317 0 -0.326169 -0.556877 0 2.324675 0
|
| 209 |
+
O O175 1 0.66567632 0.16233955 0.21847291 1 -1.166787 0 -0.311048 -0.537017 0 2.319002 0
|
| 210 |
+
O O176 1 0.72672435 0.37517043 0.16936333 1 -1.165521 0 -0.312841 -0.524051 0 2.333335 0
|
| 211 |
+
O O177 1 0.59467638 0.24339325 0.29994741 1 -1.16403 0 -0.313565 -0.526765 0 2.324718 0
|
| 212 |
+
O O178 1 0.67192742 0.43463025 0.22728346 1 -1.179477 0 -0.325618 -0.557336 0 2.321656 0
|
| 213 |
+
O O179 1 0.72220229 0.21792545 0.16563874 1 -1.1787 0 -0.309712 -0.539598 0 2.437474 0
|
| 214 |
+
O O180 1 0.87758818 0.22420102 0.16934230 1 -1.172942 0 -0.324063 -0.550857 0 2.335694 0
|
| 215 |
+
O O181 1 0.85969045 0.25484312 0.30729883 1 -1.169796 0 -0.309124 -0.537821 0 2.448687 0
|
| 216 |
+
O O182 1 0.93416096 0.17164371 0.22838539 1 -1.138777 0 -0.311199 -0.52124 0 2.337775 0
|
| 217 |
+
O O183 1 0.75260211 0.36513873 0.30872762 1 -1.168926 0 -0.31263 -0.540227 0 2.311322 0
|
| 218 |
+
O O184 1 0.74637686 0.09149708 0.29956136 1 -1.170749 0 -0.325059 -0.55557 0 2.326993 0
|
| 219 |
+
O O185 1 0.85880255 0.09679341 0.30339202 1 -1.145488 0 -0.312084 -0.52079 0 2.336642 0
|
| 220 |
+
O O186 1 0.25045069 0.75012436 0.74984306 1 -1.223432 0 -0.570097 -1.030219 0 2.524013 0
|
| 221 |
+
O O187 1 0.37430706 0.72340427 0.66862194 1 -1.158983 0 -0.312834 -0.525274 0 2.329192 0
|
| 222 |
+
O O188 1 0.36352318 0.75705068 0.80708134 1 -1.17282 0 -0.311482 -0.536756 0 2.325595 0
|
| 223 |
+
O O189 1 0.17033854 0.93472835 0.72693619 1 -1.172459 0 -0.32567 -0.553521 0 2.331998 0
|
| 224 |
+
O O190 1 0.43473407 0.67438706 0.72661303 1 -1.163305 0 -0.325443 -0.555023 0 2.32989 0
|
| 225 |
+
O O191 1 0.22304744 0.87454060 0.66915622 1 -1.153692 0 -0.312242 -0.52504 0 2.332354 0
|
| 226 |
+
O O192 1 0.25088884 0.86171881 0.80797489 1 -1.169106 0 -0.310815 -0.541356 0 2.428866 0
|
| 227 |
+
O O193 1 0.09406184 0.85873430 0.80227006 1 -1.170029 0 -0.324777 -0.55237 0 2.332321 0
|
| 228 |
+
O O194 1 0.16756634 0.66259233 0.72046727 1 -1.168559 0 -0.309859 -0.539413 0 2.434916 0
|
| 229 |
+
O O195 1 0.09521202 0.74259421 0.80103097 1 -1.164581 0 -0.312521 -0.523889 0 2.332526 0
|
| 230 |
+
O O196 1 0.21711978 0.71857083 0.66439326 1 -1.174041 0 -0.310119 -0.534338 0 2.32838 0
|
| 231 |
+
O O197 1 0.36075492 0.59835422 0.80281154 1 -1.148485 0 -0.313892 -0.528327 0 2.322488 0
|
| 232 |
+
O O198 1 0.24782707 0.59258572 0.80080724 1 -1.171929 0 -0.32442 -0.55062 0 2.339176 0
|
| 233 |
+
O O199 1 0.49998790 0.00058775 0.99957845 1 -1.226575 0 -0.57019 -1.030771 0 2.521187 0
|
| 234 |
+
O O200 1 0.50289465 0.15851142 0.95037070 1 -1.174801 0 -0.325 -0.554472 0 2.331037 0
|
| 235 |
+
O O201 1 0.38901328 0.99341821 0.94091712 1 -1.167607 0 -0.310979 -0.535606 0 2.329658 0
|
| 236 |
+
O O202 1 0.65548457 0.89227142 0.94754435 1 -1.165353 0 -0.325632 -0.553965 0 2.332936 0
|
| 237 |
+
O O203 1 0.39138889 0.15185878 0.94585718 1 -1.163314 0 -0.312491 -0.524135 0 2.329151 0
|
| 238 |
+
O O204 1 0.65519435 0.00757295 0.95019425 1 -1.164543 0 -0.313024 -0.527439 0 2.321369 0
|
| 239 |
+
O O205 1 0.49920636 0.88615906 0.94290757 1 -1.17789 0 -0.310325 -0.540037 0 2.425348 0
|
| 240 |
+
O O206 1 0.58020350 0.81555523 0.02334974 1 -1.169926 0 -0.325242 -0.5538 0 2.330996 0
|
| 241 |
+
O O207 1 0.52809907 0.03175704 0.08442125 1 -1.179581 0 -0.309605 -0.539289 0 2.437265 0
|
| 242 |
+
O O208 1 0.52243380 0.87540938 0.08088630 1 -1.165466 0 -0.312472 -0.524574 0 2.331613 0
|
| 243 |
+
O O209 1 0.58425763 0.08770001 0.03159096 1 -1.170684 0 -0.3107 -0.536617 0 2.320187 0
|
| 244 |
+
O O210 1 0.31559056 0.07631685 0.02094276 1 -1.156904 0 -0.312506 -0.525324 0 2.328335 0
|
| 245 |
+
O O211 1 0.37180331 0.02687462 0.08025576 1 -1.168411 0 -0.324517 -0.551464 0 2.338929 0
|
| 246 |
+
O O212 1 0.28582260 0.52500747 0.40978037 1 -1.088061 0 -0.329927 -0.396724 0 2.274326 0
|
| 247 |
+
O O213 1 0.46388064 0.22441713 0.34034876 1 -1.083946 0 -0.33041 -0.39583 0 2.268691 0
|
| 248 |
+
O O214 1 0.77954064 0.54045679 0.65647094 1 -1.123318 0 -0.329714 -0.395136 0 2.26944 0
|
| 249 |
+
O O215 1 0.47104350 0.70894281 0.59378831 1 -1.116186 0 -0.329643 -0.39593 0 2.268059 0
|
| 250 |
+
O O216 1 0.04109456 0.27923952 0.65535174 1 -1.118765 0 -0.329287 -0.394641 0 2.269323 0
|
| 251 |
+
O O217 1 0.20952211 0.97006241 0.59448592 1 -1.086191 0 -0.329583 -0.395643 0 2.271059 0
|
| 252 |
+
O O218 1 0.78496902 0.77846393 0.40216017 1 -1.092226 0 -0.329685 -0.397428 0 2.274449 0
|
| 253 |
+
O O219 1 0.96306933 0.97105115 0.34841301 1 -1.076387 0 -0.329471 -0.396687 0 2.271948 0
|
| 254 |
+
O O220 1 0.70979693 0.47086304 0.09455041 1 -1.098553 0 -0.329681 -0.396302 0 2.273801 0
|
| 255 |
+
O O221 1 0.53959411 0.77957814 0.15583129 1 -1.118784 0 -0.330464 -0.397761 0 2.274334 0
|
| 256 |
+
O O222 1 0.09437993 0.10220276 0.21766798 1 -1.102026 0 -0.329229 -0.395518 0 2.273987 0
|
| 257 |
+
O O223 1 0.15476383 0.14819976 0.03202671 1 -1.089643 0 -0.329129 -0.39567 0 2.268593 0
|
| 258 |
+
O O224 1 0.46567774 0.47114120 0.84814052 1 -1.086775 0 -0.330175 -0.396273 0 2.270459 0
|
| 259 |
+
O O225 1 0.28634054 0.27944590 0.90135629 1 -1.110126 0 -0.330343 -0.395881 0 2.267557 0
|
| 260 |
+
O O226 1 0.96346675 0.72470182 0.84047110 1 -1.083455 0 -0.330673 -0.397837 0 2.272514 0
|
| 261 |
+
O O227 1 0.78668716 0.02600245 0.90947669 1 -1.122781 0 -0.330761 -0.397043 0 2.267804 0
|
qmof_database/relaxed_structures/qmof-7ae7339.cif
ADDED
|
@@ -0,0 +1,181 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Ag2P2H27C27(NO2)3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.79729297
|
| 5 |
+
_cell_length_b 9.79731733
|
| 6 |
+
_cell_length_c 15.89054444
|
| 7 |
+
_cell_angle_alpha 76.06659361
|
| 8 |
+
_cell_angle_beta 76.06687609
|
| 9 |
+
_cell_angle_gamma 75.34184633
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Ag2P2H27C27(NO2)3
|
| 12 |
+
_chemical_formula_sum 'Ag4 P4 H54 C54 N6 O12'
|
| 13 |
+
_cell_volume 1405.70718964
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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 0.095976 0.091728 0 1.033787 0
|
| 74 |
+
H H26 1 0.60542302 0.30655783 0.51890868 1 0 0.091166 0 0.95065 0 0 0.103818 0 1.011068 0 0 0.106352 0 1.010376 0 0 0.100736 0.101703 0 1.012316 0
|
| 75 |
+
H H27 1 0.30655674 0.60542453 0.01891188 1 0 0.091124 0 0.950642 0 0 0.103772 0 1.01107 0 0 0.106317 0 1.010368 0 0 0.100745 0.101657 0 1.012322 0
|
| 76 |
+
H H28 1 0.95609707 0.09048676 0.30888277 1 0 0.044863 0 0.943283 0 0 0.057054 0 1.00828 0 0 0.057349 0 1.008263 0 0 0.108705 0.056832 0 1.008181 0
|
| 77 |
+
H H29 1 0.09048997 0.95609686 0.80888154 1 0 0.044856 0 0.943301 0 0 0.057038 0 1.008304 0 0 0.057336 0 1.008286 0 0 0.108695 0.056808 0 1.008221 0
|
| 78 |
+
H H30 1 0.71804630 0.09539830 0.40596621 1 0 0.105294 0 0.970999 0 0 0.123675 0 1.036517 0 0 0.124479 0 1.038364 0 0 0.084554 0.123117 0 1.035246 0
|
| 79 |
+
H H31 1 0.09539811 0.71804715 0.90596635 1 0 0.105276 0 0.97095 0 0 0.123652 0 1.036486 0 0 0.124456 0 1.038333 0 0 0.084545 0.123094 0 1.035213 0
|
| 80 |
+
H H32 1 0.79601708 0.06666521 0.50115137 1 0 0.093622 0 1.004479 0 0 0.109948 0 1.080812 0 0 0.111737 0 1.079583 0 0 0.074862 0.108556 0 1.081835 0
|
| 81 |
+
H H33 1 0.06666491 0.79602027 0.00115034 1 0 0.093607 0 1.004503 0 0 0.109958 0 1.080808 0 0 0.111746 0 1.079582 0 0 0.074874 0.108566 0 1.081837 0
|
| 82 |
+
H H34 1 0.84232170 0.93316533 0.43467567 1 0 0.118439 0 0.936058 0 0 0.142384 0 0.990131 0 0 0.143841 0 0.99033 0 0 0.091715 0.141325 0 0.989934 0
|
| 83 |
+
H H35 1 0.93316584 0.84232532 0.93467460 1 0 0.118393 0 0.93605 0 0 0.142352 0 0.990115 0 0 0.143808 0 0.990315 0 0 0.091701 0.141293 0 0.989916 0
|
| 84 |
+
H H36 1 0.16991153 0.10208248 0.36889906 1 0 0.105957 0 0.951465 0 0 0.12757 0 1.010683 0 0 0.12895 0 1.010649 0 0 0.087979 0.12677 0 1.010356 0
|
| 85 |
+
H H37 1 0.10208197 0.16991263 0.86889699 1 0 0.105965 0 0.951485 0 0 0.127552 0 1.010732 0 0 0.128933 0 1.010696 0 0 0.087965 0.126753 0 1.0104 0
|
| 86 |
+
H H38 1 0.11249326 0.93590506 0.40339736 1 0 0.117449 0 0.95782 0 0 0.140197 0 1.014939 0 0 0.141323 0 1.015766 0 0 0.093589 0.139472 0 1.014232 0
|
| 87 |
+
H H39 1 0.93590490 0.11249338 0.90339498 1 0 0.11744 0 0.957812 0 0 0.140203 0 1.01491 0 0 0.14133 0 1.015738 0 0 0.093585 0.139478 0 1.014202 0
|
| 88 |
+
H H40 1 0.07097795 0.05786807 0.47734913 1 0 0.082278 0 0.995221 0 0 0.097701 0 1.074694 0 0 0.099604 0 1.073125 0 0 0.071875 0.096138 0 1.075992 0
|
| 89 |
+
H H41 1 0.05786732 0.07097948 0.97734713 1 0 0.082322 0 0.995148 0 0 0.097745 0 1.074615 0 0 0.099646 0 1.073047 0 0 0.07191 0.096179 0 1.075923 0
|
| 90 |
+
H H42 1 0.54661513 0.42148168 0.32128441 1 0 0.084385 0 0.962852 0 0 0.091298 0 1.035212 0 0 0.093998 0 1.034105 0 0 0.095588 0.089604 0 1.035645 0
|
| 91 |
+
H H43 1 0.42148551 0.54661632 0.82128725 1 0 0.084451 0 0.962997 0 0 0.091406 0 1.035285 0 0 0.094106 0 1.034179 0 0 0.095643 0.089711 0 1.035718 0
|
| 92 |
+
H H44 1 0.36304405 0.29388468 0.31236028 1 0 0.077894 0 0.984109 0 0 0.090423 0 1.045082 0 0 0.092183 0 1.045815 0 0 0.094753 0.088927 0 1.045407 0
|
| 93 |
+
H H45 1 0.29388677 0.36304541 0.81236282 1 0 0.077923 0 0.98402 0 0 0.09044 0 1.045002 0 0 0.092199 0 1.045735 0 0 0.094738 0.088943 0 1.045334 0
|
| 94 |
+
H H46 1 0.43565938 0.08327399 0.23689709 1 0 0.092543 0 0.983886 0 0 0.099076 0 1.051707 0 0 0.102448 0 1.049317 0 0 0.097986 0.096673 0 1.053402 0
|
| 95 |
+
H H47 1 0.08327633 0.43566468 0.73689665 1 0 0.092619 0 0.983853 0 0 0.099168 0 1.051655 0 0 0.102541 0 1.049264 0 0 0.098051 0.096761 0 1.053365 0
|
| 96 |
+
H H48 1 0.68901453 0.01069848 0.16331730 1 0 0.088559 0 0.945577 0 0 0.101906 0 1.000028 0 0 0.104269 0 0.999621 0 0 0.100736 0.10009 0 1.000574 0
|
| 97 |
+
H H49 1 0.01070256 0.68902062 0.66331845 1 0 0.088619 0 0.945564 0 0 0.101939 0 1.000042 0 0 0.104318 0 0.999616 0 0 0.100757 0.100121 0 1.000587 0
|
| 98 |
+
H H50 1 0.87277538 0.13983310 0.16974088 1 0 0.087853 0 0.977014 0 0 0.096099 0 1.044081 0 0 0.098567 0 1.04334 0 0 0.09773 0.09414 0 1.044682 0
|
| 99 |
+
H H51 1 0.13983833 0.87277490 0.66974212 1 0 0.087801 0 0.97713 0 0 0.09606 0 1.044163 0 0 0.098523 0 1.043426 0 0 0.097743 0.094102 0 1.044761 0
|
| 100 |
+
H H52 1 0.14834738 0.16720597 0.24126925 1 0 0.096292 0 0.972183 0 0 0.109025 0 1.032654 0 0 0.11144 0 1.031692 0 0 0.105596 0.106936 0 1.034098 0
|
| 101 |
+
H H53 1 0.16721058 0.14834996 0.74127139 1 0 0.096321 0 0.972164 0 0 0.109073 0 1.032605 0 0 0.111487 0 1.031646 0 0 0.105599 0.106984 0 1.034043 0
|
| 102 |
+
H H54 1 0.33526220 0.13918241 0.10866610 1 0 0.084423 0 0.991602 0 0 0.09034 0 1.064269 0 0 0.092906 0 1.063173 0 0 0.094157 0.088681 0 1.06473 0
|
| 103 |
+
H H55 1 0.13918263 0.33526461 0.60866666 1 0 0.084416 0 0.991548 0 0 0.090366 0 1.064182 0 0 0.09291 0 1.063106 0 0 0.094143 0.088701 0 1.064657 0
|
| 104 |
+
H H56 1 0.29884422 0.28969649 0.96251645 1 0 0.086687 0 0.970655 0 0 0.096062 0 1.034332 0 0 0.097863 0 1.035354 0 0 0.098341 0.094972 0 1.033254 0
|
| 105 |
+
H H57 1 0.28969396 0.29884515 0.46251540 1 0 0.086682 0 0.970648 0 0 0.096054 0 1.034332 0 0 0.097855 0 1.035353 0 0 0.098348 0.094961 0 1.033265 0
|
| 106 |
+
H H58 1 0.07473641 0.47699741 0.95122041 1 0 0.084955 0 0.972086 0 0 0.096127 0 1.03256 0 0 0.098609 0 1.032367 0 0 0.099868 0.094189 0 1.033085 0
|
| 107 |
+
H H59 1 0.47699588 0.07473515 0.45122022 1 0 0.08495 0 0.972061 0 0 0.096116 0 1.032542 0 0 0.098599 0 1.032349 0 0 0.099862 0.094177 0 1.033074 0
|
| 108 |
+
H H60 1 0.88868010 0.51267441 0.08607252 1 0 0.088294 0 0.963126 0 0 0.09702 0 1.031874 0 0 0.100109 0 1.029757 0 0 0.100923 0.095139 0 1.032708 0
|
| 109 |
+
H H61 1 0.51267394 0.88868055 0.58607317 1 0 0.088292 0 0.963113 0 0 0.097038 0 1.031838 0 0 0.100127 0 1.02972 0 0 0.100928 0.095155 0 1.032673 0
|
| 110 |
+
C C62 1 0.02266845 0.47510731 0.41225603 1 0 -0.128868 0 3.796448 0 0 -0.089463 0 4.031033 0 0 -0.095378 0 4.057186 0 0 -0.031944 -0.085127 0 4.012663 0
|
| 111 |
+
C C63 1 0.47510888 0.02267189 0.91225606 1 0 -0.128779 0 3.796437 0 0 -0.089433 0 4.031078 0 0 -0.095349 0 4.057237 0 0 -0.03195 -0.085099 0 4.012713 0
|
| 112 |
+
C C64 1 0.11534014 0.48712992 0.32988946 1 0 -0.079409 0 3.757197 0 0 -0.101769 0 4.0084 0 0 -0.101904 0 4.028823 0 0 -0.090693 -0.101979 0 3.994391 0
|
| 113 |
+
C C65 1 0.48713036 0.11534402 0.82988758 1 0 -0.079463 0 3.757173 0 0 -0.101764 0 4.00836 0 0 -0.101913 0 4.028773 0 0 -0.090681 -0.10197 0 3.994334 0
|
| 114 |
+
C C66 1 0.21510640 0.57593725 0.30921693 1 0 -0.058137 0 3.734978 0 0 -0.072391 0 3.984734 0 0 -0.075193 0 4.006046 0 0 -0.088902 -0.069715 0 3.970397 0
|
| 115 |
+
C C67 1 0.57593874 0.21510845 0.80921702 1 0 -0.058152 0 3.734954 0 0 -0.072397 0 3.984683 0 0 -0.075199 0 4.005998 0 0 -0.088887 -0.069692 0 3.97034 0
|
| 116 |
+
C C68 1 0.22298757 0.65284124 0.37060878 1 0 -0.055513 0 3.735466 0 0 -0.071457 0 3.986326 0 0 -0.07175 0 4.006869 0 0 -0.086623 -0.072475 0 3.974215 0
|
| 117 |
+
C C69 1 0.65284110 0.22299019 0.87060915 1 0 -0.055546 0 3.735446 0 0 -0.071493 0 3.986316 0 0 -0.071786 0 4.006858 0 0 -0.086651 -0.072506 0 3.974183 0
|
| 118 |
+
C C70 1 0.13088803 0.64041071 0.45315492 1 0 -0.070027 0 3.771111 0 0 -0.081797 0 4.016909 0 0 -0.084468 0 4.038825 0 0 -0.089873 -0.080759 0 4.002658 0
|
| 119 |
+
C C71 1 0.64041368 0.13088844 0.95315529 1 0 -0.069954 0 3.771085 0 0 -0.081763 0 4.016876 0 0 -0.084434 0 4.03879 0 0 -0.089834 -0.080736 0 4.00264 0
|
| 120 |
+
C C72 1 0.03176712 0.55205010 0.47422834 1 0 -0.077415 0 3.750818 0 0 -0.091964 0 3.990303 0 0 -0.093568 0 4.012413 0 0 -0.086578 -0.09084 0 3.97559 0
|
| 121 |
+
C C73 1 0.55205051 0.03176789 0.97422716 1 0 -0.077448 0 3.75083 0 0 -0.091988 0 3.990344 0 0 -0.093592 0 4.012455 0 0 -0.086564 -0.090869 0 3.975647 0
|
| 122 |
+
C C74 1 0.71837951 0.48171225 0.46218414 1 0 -0.134694 0 3.807071 0 0 -0.094169 0 4.042143 0 0 -0.099889 0 4.067442 0 0 -0.037626 -0.090949 0 4.025985 0
|
| 123 |
+
C C75 1 0.48171364 0.71838101 0.96218523 1 0 -0.13468 0 3.807047 0 0 -0.09414 0 4.042086 0 0 -0.099861 0 4.067389 0 0 -0.037595 -0.090921 0 4.025929 0
|
| 124 |
+
C C76 1 0.70523236 0.63147396 0.44366128 1 0 -0.082959 0 3.769231 0 0 -0.09694 0 4.008733 0 0 -0.097863 0 4.028036 0 0 -0.102525 -0.095889 0 3.995321 0
|
| 125 |
+
C C77 1 0.63147525 0.70523087 0.94366309 1 0 -0.082943 0 3.76925 0 0 -0.096934 0 4.008752 0 0 -0.097857 0 4.028055 0 0 -0.102523 -0.095878 0 3.995332 0
|
| 126 |
+
C C78 1 0.57150095 0.72121291 0.46441713 1 0 -0.039488 0 3.726133 0 0 -0.050557 0 3.969114 0 0 -0.051961 0 3.988711 0 0 -0.083423 -0.049609 0 3.955542 0
|
| 127 |
+
C C79 1 0.72121583 0.57150079 0.96441636 1 0 -0.039513 0 3.726002 0 0 -0.050601 0 3.968986 0 0 -0.052004 0 3.988582 0 0 -0.083428 -0.049643 0 3.955402 0
|
| 128 |
+
C C80 1 0.45127819 0.66259427 0.50593019 1 0 -0.05247 0 3.739333 0 0 -0.069366 0 3.989113 0 0 -0.071004 0 4.011169 0 0 -0.084217 -0.067635 0 3.974145 0
|
| 129 |
+
C C81 1 0.66259372 0.45127769 0.00593131 1 0 -0.052418 0 3.73939 0 0 -0.069325 0 3.989188 0 0 -0.070962 0 4.011246 0 0 -0.084205 -0.067594 0 3.974218 0
|
| 130 |
+
C C82 1 0.46376914 0.51343657 0.52511023 1 0 -0.054122 0 3.741996 0 0 -0.064149 0 3.984861 0 0 -0.066526 0 4.008243 0 0 -0.086385 -0.063097 0 3.969198 0
|
| 131 |
+
C C83 1 0.51343777 0.46377128 0.02511169 1 0 -0.054195 0 3.742105 0 0 -0.064228 0 3.984959 0 0 -0.066609 0 4.008353 0 0 -0.086392 -0.063177 0 3.969301 0
|
| 132 |
+
C C84 1 0.59628707 0.42295915 0.50297453 1 0 -0.072431 0 3.743101 0 0 -0.092524 0 3.987612 0 0 -0.093825 0 4.008405 0 0 -0.087526 -0.092377 0 3.974874 0
|
| 133 |
+
C C85 1 0.42295938 0.59628775 0.00297723 1 0 -0.07233 0 3.743098 0 0 -0.092431 0 3.987628 0 0 -0.093734 0 4.008409 0 0 -0.087547 -0.092288 0 3.974898 0
|
| 134 |
+
C C86 1 0.94098954 0.11512520 0.37481012 1 0 0.250081 0 3.584919 0 0 0.24205 0 3.824269 0 0 0.247464 0 3.840231 0 0 0.006429 0.238224 0 3.813209 0
|
| 135 |
+
C C87 1 0.11512647 0.94099234 0.87480816 1 0 0.25013 0 3.58491 0 0 0.242128 0 3.824215 0 0 0.247542 0 3.840177 0 0 0.006473 0.238299 0 3.81315 0
|
| 136 |
+
C C88 1 0.81641023 0.04951684 0.43300798 1 0 -0.350713 0 3.663859 0 0 -0.429321 0 3.899835 0 0 -0.43294 0 3.909851 0 0 -0.253568 -0.426596 0 3.893099 0
|
| 137 |
+
C C89 1 0.04951703 0.81641275 0.93300758 1 0 -0.350635 0 3.663723 0 0 -0.429273 0 3.899686 0 0 -0.432894 0 3.909705 0 0 -0.253562 -0.426545 0 3.89295 0
|
| 138 |
+
C C90 1 0.08178805 0.04990022 0.40808036 1 0 -0.342824 0 3.67063 0 0 -0.420992 0 3.907914 0 0 -0.424415 0 3.917533 0 0 -0.247273 -0.418523 0 3.900945 0
|
| 139 |
+
C C91 1 0.04989929 0.08178848 0.90807851 1 0 -0.342869 0 3.670618 0 0 -0.42104 0 3.907904 0 0 -0.424463 0 3.917522 0 0 -0.247298 -0.41857 0 3.900936 0
|
| 140 |
+
C C92 1 0.72222238 0.28689905 0.24762319 1 0 -0.12314 0 3.775652 0 0 -0.080343 0 4.006801 0 0 -0.087459 0 4.033947 0 0 -0.028998 -0.075289 0 3.987788 0
|
| 141 |
+
C C93 1 0.28690266 0.72222548 0.74762401 1 0 -0.12299 0 3.775471 0 0 -0.080216 0 4.006642 0 0 -0.08733 0 4.033783 0 0 -0.028977 -0.075164 0 3.987629 0
|
| 142 |
+
C C94 1 0.57778880 0.33121545 0.28667830 1 0 -0.067459 0 3.748833 0 0 -0.08536 0 3.989315 0 0 -0.086038 0 4.011438 0 0 -0.084152 -0.084706 0 3.974149 0
|
| 143 |
+
C C95 1 0.33121867 0.57779193 0.78667885 1 0 -0.067527 0 3.7491 0 0 -0.085434 0 3.989551 0 0 -0.086113 0 4.011676 0 0 -0.084126 -0.084782 0 3.974388 0
|
| 144 |
+
C C96 1 0.47496113 0.25911014 0.28188412 1 0 -0.07781 0 3.773982 0 0 -0.086207 0 4.012463 0 0 -0.090014 0 4.036002 0 0 -0.092991 -0.083748 0 3.996819 0
|
| 145 |
+
C C97 1 0.25911212 0.47496577 0.78188532 1 0 -0.07795 0 3.774136 0 0 -0.086342 0 4.012646 0 0 -0.090149 0 4.036187 0 0 -0.093093 -0.08389 0 3.997009 0
|
| 146 |
+
C C98 1 0.51479442 0.14309323 0.23816566 1 0 -0.059214 0 3.739734 0 0 -0.072876 0 3.986278 0 0 -0.073341 0 4.006648 0 0 -0.087504 -0.07193 0 3.971778 0
|
| 147 |
+
C C99 1 0.14309708 0.51479517 0.73816689 1 0 -0.059374 0 3.739705 0 0 -0.073047 0 3.986233 0 0 -0.073515 0 4.006609 0 0 -0.087592 -0.072102 0 3.971732 0
|
| 148 |
+
C C100 1 0.65754711 0.10197519 0.19679275 1 0 -0.059217 0 3.747322 0 0 -0.073142 0 3.999492 0 0 -0.075949 0 4.020969 0 0 -0.090402 -0.071173 0 3.984546 0
|
| 149 |
+
C C101 1 0.10197870 0.65755293 0.69679298 1 0 -0.059185 0 3.74701 0 0 -0.073088 0 3.999164 0 0 -0.075907 0 4.020636 0 0 -0.090385 -0.071115 0 3.984213 0
|
| 150 |
+
C C102 1 0.76107502 0.17390926 0.20091138 1 0 -0.062276 0 3.738696 0 0 -0.084141 0 3.98499 0 0 -0.084099 0 4.006307 0 0 -0.084258 -0.083628 0 3.969646 0
|
| 151 |
+
C C103 1 0.17391542 0.76107946 0.70091074 1 0 -0.062294 0 3.738735 0 0 -0.084145 0 3.985024 0 0 -0.084101 0 4.006343 0 0 -0.084304 -0.083634 0 3.969673 0
|
| 152 |
+
C C104 1 0.00347363 0.34040329 0.17276962 1 0 -0.115564 0 3.761993 0 0 -0.076115 0 3.999935 0 0 -0.081928 0 4.025129 0 0 -0.027366 -0.071612 0 3.982429 0
|
| 153 |
+
C C105 1 0.34040812 0.00347434 0.67277189 1 0 -0.115503 0 3.761963 0 0 -0.076043 0 3.99988 0 0 -0.081856 0 4.025079 0 0 -0.027354 -0.071551 0 3.982404 0
|
| 154 |
+
C C106 1 0.13035099 0.23615353 0.17851171 1 0 -0.059357 0 3.715347 0 0 -0.08205 0 3.957418 0 0 -0.082041 0 3.977639 0 0 -0.085681 -0.081655 0 3.944216 0
|
| 155 |
+
C C107 1 0.23615643 0.13035280 0.67851373 1 0 -0.059487 0 3.715348 0 0 -0.082189 0 3.957414 0 0 -0.082183 0 3.977633 0 0 -0.085685 -0.08179 0 3.944196 0
|
| 156 |
+
C C108 1 0.23602078 0.21888416 0.10286322 1 0 -0.094116 0 3.789697 0 0 -0.101679 0 4.039413 0 0 -0.104679 0 4.060088 0 0 -0.100363 -0.100501 0 4.025783 0
|
| 157 |
+
C C109 1 0.21888655 0.23602070 0.60286476 1 0 -0.094061 0 3.789604 0 0 -0.101647 0 4.03932 0 0 -0.104626 0 4.060007 0 0 -0.100352 -0.100466 0 4.025674 0
|
| 158 |
+
C C110 1 0.21567949 0.30421677 0.02097291 1 0 -0.06286 0 3.763599 0 0 -0.074419 0 4.006257 0 0 -0.075459 0 4.028452 0 0 -0.088089 -0.07373 0 3.991398 0
|
| 159 |
+
C C111 1 0.30421661 0.21568132 0.52097220 1 0 -0.062855 0 3.76351 0 0 -0.074416 0 4.006171 0 0 -0.075452 0 4.028357 0 0 -0.088099 -0.07373 0 3.991315 0
|
| 160 |
+
C C112 1 0.08989176 0.40908864 0.01497732 1 0 -0.069552 0 3.753255 0 0 -0.077088 0 3.989344 0 0 -0.08052 0 4.012193 0 0 -0.088653 -0.075412 0 3.97541 0
|
| 161 |
+
C C113 1 0.40908529 0.08989041 0.51497857 1 0 -0.069544 0 3.753273 0 0 -0.077077 0 3.989365 0 0 -0.08051 0 4.012216 0 0 -0.088647 -0.075403 0 3.975438 0
|
| 162 |
+
C C114 1 0.98530288 0.42832741 0.09048235 1 0 -0.063104 0 3.731135 0 0 -0.080065 0 3.967272 0 0 -0.081176 0 3.989697 0 0 -0.080829 -0.080013 0 3.952493 0
|
| 163 |
+
C C115 1 0.42832873 0.98530363 0.59048428 1 0 -0.063155 0 3.731196 0 0 -0.080127 0 3.967328 0 0 -0.081239 0 3.989754 0 0 -0.080862 -0.080073 0 3.952545 0
|
| 164 |
+
N N116 1 0.82094226 0.97279355 0.71488047 1 0 0.680895 0 4.12658 0 0 0.718157 0 4.401558 0 0 0.734667 0 4.427877 0 0 0.092611 0.698604 0 4.395173 0
|
| 165 |
+
N N117 1 0.97279423 0.82093950 0.21488039 1 0 0.680959 0 4.126461 0 0 0.718191 0 4.401496 0 0 0.734781 0 4.427706 0 0 0.092588 0.698638 0 4.395113 0
|
| 166 |
+
N N118 1 0.90652655 0.27732374 0.36056111 1 0 -0.469305 0 3.193167 0 0 -0.371605 0 3.441123 0 0 -0.391111 0 3.454363 0 0 -0.31434 -0.357536 0 3.431286 0
|
| 167 |
+
N N119 1 0.27732589 0.90652854 0.86055947 1 0 -0.46941 0 3.19333 0 0 -0.371717 0 3.441278 0 0 -0.391226 0 3.454519 0 0 -0.314385 -0.357647 0 3.431442 0
|
| 168 |
+
N N120 1 0.80036209 0.48663853 0.70487283 1 0 0.672842 0 4.141011 0 0 0.71532 0 4.413927 0 0 0.7441 0 4.420864 0 0 0.090779 0.696047 0 4.408203 0
|
| 169 |
+
N N121 1 0.48663918 0.80036037 0.20487244 1 0 0.672706 0 4.141132 0 0 0.715098 0 4.41414 0 0 0.743876 0 4.421081 0 0 0.090664 0.695824 0 4.408413 0
|
| 170 |
+
O O122 1 0.89308545 0.36929101 0.70202580 1 0 -0.464237 0 1.816742 0 0 -0.440579 0 2.048905 0 0 -0.458436 0 2.039868 0 0 -0.1971 -0.427562 0 2.05436 0
|
| 171 |
+
O O123 1 0.36929000 0.89308660 0.20202489 1 0 -0.464225 0 1.816756 0 0 -0.44052 0 2.048893 0 0 -0.458378 0 2.039862 0 0 -0.197065 -0.427501 0 2.054347 0
|
| 172 |
+
O O124 1 0.91477936 0.04907466 0.70688579 1 0 -0.442272 0 1.86677 0 0 -0.407101 0 2.11024 0 0 -0.423993 0 2.10704 0 0 -0.204235 -0.391557 0 2.11437 0
|
| 173 |
+
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
|
| 174 |
+
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
|
| 175 |
+
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
|
| 176 |
+
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
|
| 177 |
+
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
|
| 178 |
+
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
|
| 179 |
+
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
|
| 180 |
+
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
|
| 181 |
+
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
|
qmof_database/relaxed_structures/qmof-7b530d7.cif
ADDED
|
@@ -0,0 +1,149 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH15C21S3N5O6
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.63554464
|
| 5 |
+
_cell_length_b 11.84539984
|
| 6 |
+
_cell_length_c 12.15808579
|
| 7 |
+
_cell_angle_alpha 85.11086798
|
| 8 |
+
_cell_angle_beta 71.09332283
|
| 9 |
+
_cell_angle_gamma 90.50361936
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH15C21S3N5O6
|
| 12 |
+
_chemical_formula_sum 'Cd2 H30 C42 S6 N10 O12'
|
| 13 |
+
_cell_volume 1171.41402319
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
| 120 |
+
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
|
| 121 |
+
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
|
| 122 |
+
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
|
| 123 |
+
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
|
| 124 |
+
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
|
| 125 |
+
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
|
| 126 |
+
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
|
| 127 |
+
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
|
| 128 |
+
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
|
| 129 |
+
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
|
| 130 |
+
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
|
| 131 |
+
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
|
| 132 |
+
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
|
| 133 |
+
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
|
| 134 |
+
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
|
| 135 |
+
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
|
| 136 |
+
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
|
| 137 |
+
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
|
| 138 |
+
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
|
| 139 |
+
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
|
| 140 |
+
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
|
| 141 |
+
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
|
| 142 |
+
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
|
| 143 |
+
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
|
| 144 |
+
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
|
| 145 |
+
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
|
| 146 |
+
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
|
| 147 |
+
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
|
| 148 |
+
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
|
| 149 |
+
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
|
qmof_database/relaxed_structures/qmof-7db6d11.cif
ADDED
|
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuH8AuC6(SN)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.75404765
|
| 5 |
+
_cell_length_b 9.06658082
|
| 6 |
+
_cell_length_c 9.06653799
|
| 7 |
+
_cell_angle_alpha 117.74062036
|
| 8 |
+
_cell_angle_beta 96.44855795
|
| 9 |
+
_cell_angle_gamma 96.44974392
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH8AuC6(SN)2
|
| 12 |
+
_chemical_formula_sum 'Cu2 H16 Au2 C12 S4 N4'
|
| 13 |
+
_cell_volume 479.64907924
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_spin_density
|
| 28 |
+
_atom_site_pbe_cm5_charge
|
| 29 |
+
_atom_site_pbe_ddec_charge
|
| 30 |
+
_atom_site_pbe_ddec_spin_density
|
| 31 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 32 |
+
_atom_site_pbe_magmom
|
| 33 |
+
Cu Cu0 1 0.24999012 0.62759172 0.37240713 1 0 0.515046 0.29089 0 2.848234 0
|
| 34 |
+
Cu Cu1 1 0.75000189 0.37241092 0.62758860 1 0 0.515017 0.290829 0 2.848017 0
|
| 35 |
+
H H2 1 0.69342330 0.49213694 0.26095392 1 0 0.104274 0.12925 0 0.975184 0
|
| 36 |
+
H H3 1 0.80655622 0.73904240 0.50787316 1 0 0.104279 0.1293 0 0.975134 0
|
| 37 |
+
H H4 1 0.30656628 0.50786821 0.73904392 1 0 0.104259 0.129239 0 0.975274 0
|
| 38 |
+
H H5 1 0.19343063 0.26094986 0.49213376 1 0 0.104278 0.129288 0 0.975197 0
|
| 39 |
+
H H6 1 0.46964724 0.35658761 0.11828558 1 0 0.086776 0.10276 0 1.041625 0
|
| 40 |
+
H H7 1 0.03034372 0.88170877 0.64341509 1 0 0.086775 0.102735 0 1.041567 0
|
| 41 |
+
H H8 1 0.53033824 0.64341247 0.88170842 1 0 0.086797 0.10276 0 1.041645 0
|
| 42 |
+
H H9 1 0.96965357 0.11828347 0.35659486 1 0 0.086784 0.102752 0 1.041652 0
|
| 43 |
+
H H10 1 0.78104795 0.32061573 0.98077311 1 0 0.092971 0.111949 0 1.011173 0
|
| 44 |
+
H H11 1 0.71894614 0.01922506 0.67939627 1 0 0.092947 0.11193 0 1.011271 0
|
| 45 |
+
H H12 1 0.21893781 0.67938562 0.01922152 1 0 0.09294 0.111929 0 1.011268 0
|
| 46 |
+
H H13 1 0.28104450 0.98077110 0.32060619 1 0 0.092962 0.11193 0 1.011237 0
|
| 47 |
+
H H14 1 0.80998970 0.53546908 0.02322436 1 0 0.090456 0.102254 0 1.03148 0
|
| 48 |
+
H H15 1 0.69000334 0.97677316 0.46453953 1 0 0.090511 0.102332 0 1.031379 0
|
| 49 |
+
H H16 1 0.18999726 0.46453105 0.97676647 1 0 0.090477 0.102287 0 1.031427 0
|
| 50 |
+
H H17 1 0.30999867 0.02322046 0.53546374 1 0 0.09048 0.102303 0 1.031386 0
|
| 51 |
+
Au Au18 1 0.00002879 0.99999701 0.00001047 1 0 0.27158 0.002386 0 3.053358 0
|
| 52 |
+
Au Au19 1 0.50001202 0.00000543 0.99999218 1 0 0.27163 0.00238 0 3.053186 0
|
| 53 |
+
C C20 1 0.07970971 0.24687469 0.15259830 1 0 -0.008206 0.056838 0 3.943863 0
|
| 54 |
+
C C21 1 0.42031866 0.84742450 0.75312495 1 0 -0.00838 0.056706 0 3.943289 0
|
| 55 |
+
C C22 1 0.92033064 0.75313030 0.84742227 1 0 -0.00837 0.056627 0 3.943342 0
|
| 56 |
+
C C23 1 0.57970866 0.15258963 0.24687797 1 0 -0.008228 0.056767 0 3.944255 0
|
| 57 |
+
C C24 1 0.58796155 0.46422613 0.14589151 1 0 -0.156835 -0.173354 0 3.888544 0
|
| 58 |
+
C C25 1 0.91202461 0.85411210 0.53578244 1 0 -0.156854 -0.173415 0 3.888712 0
|
| 59 |
+
C C26 1 0.41202914 0.53578418 0.85410226 1 0 -0.156788 -0.173278 0 3.888431 0
|
| 60 |
+
C C27 1 0.08797013 0.14588914 0.46422278 1 0 -0.156848 -0.173428 0 3.888802 0
|
| 61 |
+
C C28 1 0.69964388 0.42461854 0.99934872 1 0 -0.157932 -0.177085 0 3.904977 0
|
| 62 |
+
C C29 1 0.80035631 0.00064747 0.57539593 1 0 -0.157956 -0.177179 0 3.905452 0
|
| 63 |
+
C C30 1 0.30034718 0.57538667 0.00064486 1 0 -0.15796 -0.177218 0 3.905223 0
|
| 64 |
+
C C31 1 0.19963704 0.99934739 0.42460834 1 0 -0.157925 -0.177088 0 3.905137 0
|
| 65 |
+
S S32 1 0.47124311 0.64926328 0.20051204 1 0 -0.026248 0.038604 0 3.112799 0
|
| 66 |
+
S S33 1 0.02874026 0.79948125 0.35073915 1 0 -0.02623 0.038626 0 3.11269 0
|
| 67 |
+
S S34 1 0.52874171 0.35074066 0.79948043 1 0 -0.026244 0.03861 0 3.112571 0
|
| 68 |
+
S S35 1 0.97125339 0.20051484 0.64926903 1 0 -0.026237 0.038634 0 3.112573 0
|
| 69 |
+
N N36 1 0.12960848 0.39260881 0.24779067 1 0 -0.418569 -0.337823 0 3.564251 0
|
| 70 |
+
N N37 1 0.37039500 0.75221735 0.60738097 1 0 -0.418458 -0.3377 0 3.56359 0
|
| 71 |
+
N N38 1 0.87041023 0.60738604 0.75222002 1 0 -0.418435 -0.337606 0 3.563581 0
|
| 72 |
+
N N39 1 0.62961258 0.24777539 0.39259474 1 0 -0.418536 -0.33772 0 3.564661 0
|
qmof_database/relaxed_structures/qmof-8287615.cif
ADDED
|
@@ -0,0 +1,163 @@
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|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_La2AgH14C24NO16
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.67520795
|
| 5 |
+
_cell_length_b 11.87259488
|
| 6 |
+
_cell_length_c 13.48384657
|
| 7 |
+
_cell_angle_alpha 103.85201220
|
| 8 |
+
_cell_angle_beta 97.97767576
|
| 9 |
+
_cell_angle_gamma 99.11609902
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural La2AgH14C24NO16
|
| 12 |
+
_chemical_formula_sum 'La4 Ag2 H28 C48 N2 O32'
|
| 13 |
+
_cell_volume 1308.56092597
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
H H9 1 0.84412908 0.67071150 0.39821681 1 0 0.443075 0 0.852553 0 0 0.408282 0 0.922317 0 0 0.421327 0 0.903577 0 0 0.301702 0.3989 0 0.935757 0
|
| 58 |
+
H H10 1 0.64628638 0.92669879 0.40898034 1 0 0.420708 0 0.866242 0 0 0.387657 0 0.945993 0 0 0.398966 0 0.929239 0 0 0.29693 0.379494 0 0.95808 0
|
| 59 |
+
H H11 1 0.35371472 0.07330277 0.59102052 1 0 0.420714 0 0.86621 0 0 0.387647 0 0.946002 0 0 0.398956 0 0.929249 0 0 0.296932 0.379483 0 0.958089 0
|
| 60 |
+
H H12 1 0.76147922 0.85159108 0.36428015 1 0 0.434479 0 0.849597 0 0 0.409681 0 0.905412 0 0 0.420474 0 0.889866 0 0 0.305129 0.40189 0 0.916613 0
|
| 61 |
+
H H13 1 0.23852397 0.14840960 0.63571997 1 0 0.434501 0 0.849568 0 0 0.409702 0 0.905386 0 0 0.420495 0 0.889841 0 0 0.305127 0.401912 0 0.916587 0
|
| 62 |
+
H H14 1 0.59186281 0.44705311 0.81993558 1 0 0.113285 0 0.930921 0 0 0.124726 0 0.984845 0 0 0.128424 0 0.982068 0 0 0.116536 0.122018 0 0.986943 0
|
| 63 |
+
H H15 1 0.40814574 0.55295024 0.18006484 1 0 0.113233 0 0.930927 0 0 0.124736 0 0.984791 0 0 0.128435 0 0.982013 0 0 0.116519 0.122005 0 0.986915 0
|
| 64 |
+
H H16 1 0.76996748 0.36382117 0.93441796 1 0 0.094248 0 0.960245 0 0 0.106432 0 1.016041 0 0 0.108946 0 1.015975 0 0 0.104714 0.104645 0 1.01623 0
|
| 65 |
+
H H17 1 0.23003873 0.63618217 0.06558300 1 0 0.094251 0 0.960224 0 0 0.106419 0 1.016039 0 0 0.108933 0 1.015973 0 0 0.104713 0.104632 0 1.01623 0
|
| 66 |
+
H H18 1 0.91462966 0.21131979 0.85197146 1 0 0.10238 0 0.946904 0 0 0.112106 0 1.009092 0 0 0.115336 0 1.006654 0 0 0.109289 0.109758 0 1.010915 0
|
| 67 |
+
H H19 1 0.08537237 0.78868089 0.14803004 1 0 0.102384 0 0.946926 0 0 0.112122 0 1.009108 0 0 0.115354 0 1.006668 0 0 0.109289 0.109775 0 1.010926 0
|
| 68 |
+
H H20 1 0.94540363 0.46977108 0.05339669 1 0 0.088402 0 0.990658 0 0 0.098442 0 1.056728 0 0 0.101317 0 1.054542 0 0 0.103856 0.096348 0 1.058394 0
|
| 69 |
+
H H21 1 0.05459560 0.53022784 0.94659973 1 0 0.088473 0 0.990613 0 0 0.098526 0 1.056674 0 0 0.1014 0 1.054486 0 0 0.103867 0.09643 0 1.058339 0
|
| 70 |
+
H H22 1 0.12671332 0.34089930 0.97725564 1 0 0.111948 0 0.949442 0 0 0.123108 0 1.005699 0 0 0.126951 0 1.003113 0 0 0.106797 0.120329 0 1.007707 0
|
| 71 |
+
H H23 1 0.87328848 0.65910050 0.02274342 1 0 0.11196 0 0.949458 0 0 0.123107 0 1.005726 0 0 0.12695 0 1.003142 0 0 0.106783 0.120327 0 1.007735 0
|
| 72 |
+
H H24 1 0.28562029 0.24809841 0.09445264 1 0 0.090662 0 0.961476 0 0 0.101541 0 1.02294 0 0 0.104699 0 1.020913 0 0 0.103466 0.099232 0 1.024492 0
|
| 73 |
+
H H25 1 0.71438359 0.75190494 0.90554737 1 0 0.090672 0 0.961504 0 0 0.101541 0 1.022986 0 0 0.104699 0 1.020958 0 0 0.103441 0.099247 0 1.02452 0
|
| 74 |
+
H H26 1 0.88578178 0.01605901 0.04876594 1 0 0.118558 0 0.940284 0 0 0.131861 0 0.994114 0 0 0.135 0 0.993246 0 0 0.117453 0.129574 0 0.994917 0
|
| 75 |
+
H H27 1 0.11422048 0.98394256 0.95123355 1 0 0.11857 0 0.940275 0 0 0.131869 0 0.994106 0 0 0.135008 0 0.99324 0 0 0.117457 0.129583 0 0.994908 0
|
| 76 |
+
H H28 1 0.81318453 0.94304517 0.85374630 1 0 0.083104 0 0.951222 0 0 0.092487 0 1.015791 0 0 0.094423 0 1.014022 0 0 0.120942 0.091016 0 1.017221 0
|
| 77 |
+
H H29 1 0.18681749 0.05695994 0.14625319 1 0 0.083075 0 0.951158 0 0 0.092452 0 1.015754 0 0 0.094388 0 1.013984 0 0 0.120923 0.090981 0 1.017184 0
|
| 78 |
+
H H30 1 0.43849912 0.12046698 0.84638952 1 0 0.098849 0 0.916859 0 0 0.110898 0 0.972203 0 0 0.113589 0 0.969795 0 0 0.127945 0.108865 0 0.974128 0
|
| 79 |
+
H H31 1 0.56149663 0.87953190 0.15361252 1 0 0.098879 0 0.916827 0 0 0.110945 0 0.972166 0 0 0.113619 0 0.969776 0 0 0.127977 0.108911 0 0.974091 0
|
| 80 |
+
H H32 1 0.51411046 0.21575045 0.04004386 1 0 0.117943 0 0.936622 0 0 0.131065 0 0.990251 0 0 0.134374 0 0.988636 0 0 0.117939 0.128615 0 0.991649 0
|
| 81 |
+
H H33 1 0.48588296 0.78424399 0.95995925 1 0 0.117939 0 0.936635 0 0 0.131058 0 0.990257 0 0 0.134367 0 0.988641 0 0 0.117934 0.128608 0 0.991657 0
|
| 82 |
+
C C34 1 0.88916000 0.09970813 0.65797941 1 0 0.654143 0 3.912205 0 0 0.6107 0 4.207242 0 0 0.647008 0 4.200219 0 0 0.208697 0.585677 0 4.21133 0
|
| 83 |
+
C C35 1 0.11084249 0.90029432 0.34202251 1 0 0.653943 0 3.912473 0 0 0.610534 0 4.207497 0 0 0.646842 0 4.200482 0 0 0.208637 0.585511 0 4.211582 0
|
| 84 |
+
C C36 1 0.63350395 0.17816971 0.51939416 1 0 0.696151 0 3.869394 0 0 0.639934 0 4.161217 0 0 0.677017 0 4.152113 0 0 0.230497 0.614137 0 4.166884 0
|
| 85 |
+
C C37 1 0.36649388 0.82182830 0.48060640 1 0 0.696016 0 3.869349 0 0 0.639898 0 4.161073 0 0 0.676986 0 4.151973 0 0 0.230536 0.614106 0 4.166738 0
|
| 86 |
+
C C38 1 0.52898190 0.39265060 0.61500028 1 0 0.684947 0 3.903971 0 0 0.635536 0 4.206418 0 0 0.672645 0 4.197685 0 0 0.230024 0.609941 0 4.211695 0
|
| 87 |
+
C C39 1 0.47102059 0.60734744 0.38499847 1 0 0.684677 0 3.90444 0 0 0.635267 0 4.206882 0 0 0.672377 0 4.198156 0 0 0.22988 0.609673 0 4.212157 0
|
| 88 |
+
C C40 1 0.80046834 0.19483227 0.69683610 1 0 -0.111323 0 3.725981 0 0 -0.096112 0 3.970038 0 0 -0.105547 0 3.989411 0 0 -0.018795 -0.090299 0 3.957564 0
|
| 89 |
+
C C41 1 0.19953392 0.80516929 0.30316560 1 0 -0.111099 0 3.725773 0 0 -0.095968 0 3.969924 0 0 -0.105412 0 3.98931 0 0 -0.018749 -0.090156 0 3.957449 0
|
| 90 |
+
C C42 1 0.69212569 0.23680653 0.63332074 1 0 -0.04541 0 3.653426 0 0 -0.04367 0 3.892492 0 0 -0.042552 0 3.908865 0 0 0.010964 -0.044223 0 3.881794 0
|
| 91 |
+
C C43 1 0.30787354 0.76319236 0.36668087 1 0 -0.045439 0 3.653418 0 0 -0.043663 0 3.892431 0 0 -0.042547 0 3.908808 0 0 0.010956 -0.044221 0 3.881736 0
|
| 92 |
+
C C44 1 0.62352511 0.33181175 0.67942779 1 0 -0.091834 0 3.716025 0 0 -0.078967 0 3.955412 0 0 -0.08837 0 3.976478 0 0 -0.01111 -0.073158 0 3.941707 0
|
| 93 |
+
C C45 1 0.37647691 0.66818893 0.32057223 1 0 -0.091814 0 3.715881 0 0 -0.078943 0 3.95527 0 0 -0.08835 0 3.976343 0 0 -0.011107 -0.073133 0 3.941558 0
|
| 94 |
+
C C46 1 0.64989410 0.37554487 0.78745101 1 0 -0.016137 0 3.687456 0 0 -0.04379 0 3.934914 0 0 -0.039709 0 3.952099 0 0 -0.062749 -0.046214 0 3.923345 0
|
| 95 |
+
C C47 1 0.35010769 0.62445493 0.21254731 1 0 -0.016096 0 3.687267 0 0 -0.04382 0 3.934734 0 0 -0.03974 0 3.951917 0 0 -0.062732 -0.046226 0 3.923172 0
|
| 96 |
+
C C48 1 0.75041628 0.33022317 0.85032309 1 0 -0.079026 0 3.762415 0 0 -0.090988 0 4.018983 0 0 -0.097006 0 4.041291 0 0 -0.086246 -0.087259 0 4.003996 0
|
| 97 |
+
C C49 1 0.24958714 0.66977840 0.14967650 1 0 -0.078938 0 3.762369 0 0 -0.090866 0 4.018916 0 0 -0.096883 0 4.041224 0 0 -0.086193 -0.087138 0 4.003924 0
|
| 98 |
+
C C50 1 0.82955373 0.24432535 0.80493975 1 0 -0.013171 0 3.703399 0 0 -0.046534 0 3.962398 0 0 -0.041978 0 3.979669 0 0 -0.067908 -0.049225 0 3.950685 0
|
| 99 |
+
C C51 1 0.17044970 0.75567621 0.19506206 1 0 -0.013322 0 3.703377 0 0 -0.046696 0 3.962417 0 0 -0.042137 0 3.979686 0 0 -0.067963 -0.049379 0 3.95069 0
|
| 100 |
+
C C52 1 0.27279479 0.25428544 0.29249471 1 0 0.70312 0 3.862133 0 0 0.654391 0 4.154885 0 0 0.691742 0 4.14451 0 0 0.231933 0.628469 0 4.161462 0
|
| 101 |
+
C C53 1 0.72720398 0.74571612 0.70750594 1 0 0.702979 0 3.862303 0 0 0.654271 0 4.155039 0 0 0.691622 0 4.144667 0 0 0.231928 0.628347 0 4.161618 0
|
| 102 |
+
C C54 1 0.07167229 0.40494325 0.38092679 1 0 0.73474 0 3.85574 0 0 0.68466 0 4.155377 0 0 0.722735 0 4.14339 0 0 0.24876 0.657936 0 4.163267 0
|
| 103 |
+
C C55 1 0.92832367 0.59505655 0.61906953 1 0 0.73487 0 3.855677 0 0 0.684757 0 4.15533 0 0 0.722856 0 4.143305 0 0 0.248812 0.658034 0 4.163221 0
|
| 104 |
+
C C56 1 0.89776137 0.53376802 0.24416111 1 0 0.656079 0 3.900063 0 0 0.608254 0 4.199455 0 0 0.641271 0 4.194108 0 0 0.212614 0.585775 0 4.202159 0
|
| 105 |
+
C C57 1 0.10223879 0.46623000 0.75583817 1 0 0.656025 0 3.900134 0 0 0.608224 0 4.199474 0 0 0.641244 0 4.194124 0 0 0.212604 0.585747 0 4.202177 0
|
| 106 |
+
C C58 1 0.18286896 0.31641662 0.22664968 1 0 -0.083115 0 3.72451 0 0 -0.070242 0 3.96409 0 0 -0.077016 0 3.984342 0 0 -0.008439 -0.06589 0 3.95064 0
|
| 107 |
+
C C59 1 0.81712678 0.68358228 0.77334940 1 0 -0.082987 0 3.724437 0 0 -0.070133 0 3.964038 0 0 -0.076908 0 3.984289 0 0 -0.008417 -0.065783 0 3.950593 0
|
| 108 |
+
C C60 1 0.07973759 0.38807407 0.26755094 1 0 -0.06498 0 3.674357 0 0 -0.062766 0 3.907216 0 0 -0.064247 0 3.924959 0 0 0.008141 -0.061718 0 3.895618 0
|
| 109 |
+
C C61 1 0.92025697 0.61192483 0.73244581 1 0 -0.065042 0 3.674402 0 0 -0.062832 0 3.907304 0 0 -0.064317 0 3.925041 0 0 0.008113 -0.061782 0 3.895705 0
|
| 110 |
+
C C62 1 0.99689741 0.44505337 0.20393158 1 0 -0.074875 0 3.725695 0 0 -0.059948 0 3.959663 0 0 -0.066422 0 3.981557 0 0 -0.010741 -0.055974 0 3.945228 0
|
| 111 |
+
C C63 1 0.00309856 0.55494642 0.79606474 1 0 -0.074775 0 3.725659 0 0 -0.059823 0 3.959589 0 0 -0.066298 0 3.981487 0 0 -0.010651 -0.055851 0 3.945152 0
|
| 112 |
+
C C64 1 0.01221370 0.42399632 0.09961157 1 0 -0.061893 0 3.749127 0 0 -0.090373 0 4.003797 0 0 -0.089646 0 4.023895 0 0 -0.081287 -0.09055 0 3.990101 0
|
| 113 |
+
C C65 1 0.98778179 0.57600170 0.90038508 1 0 -0.061998 0 3.749165 0 0 -0.090521 0 4.003876 0 0 -0.089794 0 4.023977 0 0 -0.081316 -0.090694 0 3.990176 0
|
| 114 |
+
C C66 1 0.11309192 0.35262417 0.05816326 1 0 -0.082692 0 3.75289 0 0 -0.095609 0 4.008346 0 0 -0.098847 0 4.028248 0 0 -0.092301 -0.09348 0 3.994703 0
|
| 115 |
+
C C67 1 0.88690848 0.64737474 0.94183697 1 0 -0.08272 0 3.752991 0 0 -0.09561 0 4.00844 0 0 -0.098848 0 4.028343 0 0 -0.092321 -0.093481 0 3.994802 0
|
| 116 |
+
C C68 1 0.20157457 0.30129374 0.12308666 1 0 -0.060928 0 3.732329 0 0 -0.086775 0 3.984999 0 0 -0.085465 0 4.003312 0 0 -0.080306 -0.087315 0 3.972446 0
|
| 117 |
+
C C69 1 0.79842862 0.69870695 0.87691346 1 0 -0.060963 0 3.732407 0 0 -0.086796 0 3.985072 0 0 -0.085486 0 4.003386 0 0 -0.08027 -0.08735 0 3.972513 0
|
| 118 |
+
C C70 1 0.74565245 0.17027275 0.17472217 1 0 0.689068 0 3.889115 0 0 0.640634 0 4.191242 0 0 0.677272 0 4.181881 0 0 0.23649 0.615359 0 4.19693 0
|
| 119 |
+
C C71 1 0.25434236 0.82972258 0.82527977 1 0 0.68899 0 3.889184 0 0 0.640644 0 4.191184 0 0 0.677268 0 4.181843 0 0 0.236521 0.61537 0 4.196873 0
|
| 120 |
+
C C72 1 0.70492869 0.12198697 0.05827162 1 0 -0.003513 0 3.709092 0 0 0.015353 0 3.938215 0 0 0.013565 0 3.957768 0 0 0.00967 0.016475 0 3.92531 0
|
| 121 |
+
C C73 1 0.29506752 0.87800926 0.94172989 1 0 -0.003571 0 3.709254 0 0 0.015257 0 3.938369 0 0 0.013472 0 3.957927 0 0 0.009649 0.016379 0 3.925463 0
|
| 122 |
+
C C74 1 0.78891284 0.04311202 0.00562962 1 0 -0.124137 0 3.708643 0 0 -0.144555 0 3.951327 0 0 -0.150749 0 3.973074 0 0 -0.073513 -0.140521 0 3.936898 0
|
| 123 |
+
C C75 1 0.21108756 0.95688688 0.99437136 1 0 -0.124129 0 3.708685 0 0 -0.144537 0 3.951371 0 0 -0.150731 0 3.973119 0 0 -0.073512 -0.140504 0 3.936943 0
|
| 124 |
+
C C76 1 0.74603132 0.99999627 0.89836290 1 0 0.11881 0 3.702335 0 0 0.086506 0 3.956649 0 0 0.093011 0 3.975932 0 0 0.047503 0.082126 0 3.94368 0
|
| 125 |
+
C C77 1 0.25396861 0.00000529 0.10163712 1 0 0.11889 0 3.702159 0 0 0.086571 0 3.956472 0 0 0.093075 0 3.975756 0 0 0.047539 0.082189 0 3.943506 0
|
| 126 |
+
C C78 1 0.53848686 0.10163086 0.89403451 1 0 0.114849 0 3.697781 0 0 0.085491 0 3.946893 0 0 0.091356 0 3.966775 0 0 0.051996 0.081644 0 3.933319 0
|
| 127 |
+
C C79 1 0.46150866 0.89836713 0.10596806 1 0 0.11489 0 3.697722 0 0 0.085477 0 3.946838 0 0 0.091356 0 3.966723 0 0 0.051983 0.081629 0 3.933265 0
|
| 128 |
+
C C80 1 0.57930829 0.15284721 0.00076495 1 0 -0.108786 0 3.689236 0 0 -0.130788 0 3.93373 0 0 -0.13609 0 3.954826 0 0 -0.069196 -0.127361 0 3.919702 0
|
| 129 |
+
C C81 1 0.42068535 0.84714812 0.99923763 1 0 -0.108716 0 3.689208 0 0 -0.130686 0 3.933684 0 0 -0.135985 0 3.954773 0 0 -0.069162 -0.127261 0 3.919657 0
|
| 130 |
+
N N82 1 0.62128166 0.02682487 0.84336435 1 0 -0.301774 0 3.352995 0 0 -0.213756 0 3.629894 0 0 -0.234048 0 3.649272 0 0 -0.340438 -0.199862 0 3.616473 0
|
| 131 |
+
N N83 1 0.37871734 0.97317757 0.15663726 1 0 -0.301914 0 3.353048 0 0 -0.213854 0 3.629936 0 0 -0.234143 0 3.649305 0 0 -0.340488 -0.199959 0 3.616516 0
|
| 132 |
+
O O84 1 0.88772008 0.06017083 0.55965298 1 0 -0.76996 0 2.068547 0 0 -0.716982 0 2.331429 0 0 -0.755831 0 2.324903 0 0 -0.407282 -0.688545 0 2.334554 0
|
| 133 |
+
O O85 1 0.11228195 0.93982984 0.44034926 1 0 -0.769934 0 2.068572 0 0 -0.716979 0 2.331483 0 0 -0.755831 0 2.32496 0 0 -0.407298 -0.688546 0 2.334605 0
|
| 134 |
+
O O86 1 0.96569838 0.05775776 0.72290632 1 0 -0.632768 0 1.947258 0 0 -0.590997 0 2.183463 0 0 -0.620217 0 2.174447 0 0 -0.352719 -0.570148 0 2.189034 0
|
| 135 |
+
O O87 1 0.03430831 0.94224735 0.27709580 1 0 -0.632666 0 1.947399 0 0 -0.590898 0 2.183619 0 0 -0.62012 0 2.174609 0 0 -0.352655 -0.570046 0 2.189183 0
|
| 136 |
+
O O88 1 0.71873336 0.19910765 0.45214707 1 0 -0.796607 0 2.144375 0 0 -0.737155 0 2.423646 0 0 -0.776695 0 2.412816 0 0 -0.425954 -0.707887 0 2.429508 0
|
| 137 |
+
O O89 1 0.28126914 0.80089478 0.54785633 1 0 -0.796591 0 2.144398 0 0 -0.737172 0 2.423658 0 0 -0.77668 0 2.412751 0 0 -0.425983 -0.707896 0 2.429496 0
|
| 138 |
+
O O90 1 0.49926755 0.10943962 0.49410074 1 0 -0.569227 0 2.111434 0 0 -0.487477 0 2.365461 0 0 -0.517005 0 2.353357 0 0 -0.283468 -0.46713 0 2.373657 0
|
| 139 |
+
O O91 1 0.50073144 0.89055840 0.50589769 1 0 -0.569056 0 2.11121 0 0 -0.487517 0 2.365411 0 0 -0.517027 0 2.353257 0 0 -0.28352 -0.467173 0 2.373606 0
|
| 140 |
+
O O92 1 0.50920726 0.35728256 0.51588144 1 0 -0.713034 0 2.044308 0 0 -0.666873 0 2.309055 0 0 -0.699808 0 2.299732 0 0 -0.372461 -0.642852 0 2.314463 0
|
| 141 |
+
O O93 1 0.49079477 0.64270927 0.48411815 1 0 -0.712986 0 2.044366 0 0 -0.666816 0 2.309078 0 0 -0.699753 0 2.299756 0 0 -0.372448 -0.642797 0 2.314488 0
|
| 142 |
+
O O94 1 0.47305842 0.47794431 0.66266493 1 0 -0.67274 0 2.02917 0 0 -0.629659 0 2.290253 0 0 -0.662703 0 2.279752 0 0 -0.38603 -0.605828 0 2.296721 0
|
| 143 |
+
O O95 1 0.52694453 0.52205552 0.33733053 1 0 -0.67258 0 2.029482 0 0 -0.629489 0 2.290556 0 0 -0.662537 0 2.280061 0 0 -0.385932 -0.605655 0 2.297017 0
|
| 144 |
+
O O96 1 0.19711611 0.19568559 0.34494529 1 0 -0.719733 0 2.046993 0 0 -0.668331 0 2.314658 0 0 -0.702564 0 2.303151 0 0 -0.384828 -0.643481 0 2.321802 0
|
| 145 |
+
O O97 1 0.80288289 0.80431685 0.65505484 1 0 -0.719765 0 2.047024 0 0 -0.668376 0 2.314668 0 0 -0.70261 0 2.303162 0 0 -0.384876 -0.643522 0 2.321811 0
|
| 146 |
+
O O98 1 0.41888479 0.25767519 0.28964600 1 0 -0.690026 0 2.070933 0 0 -0.637873 0 2.345618 0 0 -0.670888 0 2.33361 0 0 -0.369601 -0.613847 0 2.353032 0
|
| 147 |
+
O O99 1 0.58111233 0.74232461 0.71035042 1 0 -0.689935 0 2.071062 0 0 -0.637809 0 2.345759 0 0 -0.67082 0 2.333753 0 0 -0.369581 -0.613786 0 2.353175 0
|
| 148 |
+
O O100 1 0.95988075 0.33683292 0.40479804 1 0 -0.781673 0 2.111466 0 0 -0.735406 0 2.386118 0 0 -0.773868 0 2.376569 0 0 -0.413176 -0.706597 0 2.390879 0
|
| 149 |
+
O O101 1 0.04011732 0.66316599 0.59519902 1 0 -0.781705 0 2.111365 0 0 -0.735419 0 2.385993 0 0 -0.773903 0 2.376457 0 0 -0.413223 -0.706614 0 2.390758 0
|
| 150 |
+
O O102 1 0.18201644 0.47801585 0.44582925 1 0 -0.645301 0 1.996491 0 0 -0.600626 0 2.254243 0 0 -0.632859 0 2.24289 0 0 -0.355928 -0.577414 0 2.261709 0
|
| 151 |
+
O O103 1 0.81798069 0.52198395 0.55416643 1 0 -0.645438 0 1.996544 0 0 -0.600728 0 2.254303 0 0 -0.63297 0 2.242934 0 0 -0.355962 -0.577515 0 2.261771 0
|
| 152 |
+
O O104 1 0.86708285 0.53719548 0.33734326 1 0 -0.742278 0 2.047922 0 0 -0.681724 0 2.292868 0 0 -0.71602 0 2.283368 0 0 -0.389469 -0.656433 0 2.298058 0
|
| 153 |
+
O O105 1 0.13291731 0.46280254 0.66265528 1 0 -0.74228 0 2.047915 0 0 -0.681736 0 2.292841 0 0 -0.716032 0 2.283343 0 0 -0.389469 -0.656446 0 2.298031 0
|
| 154 |
+
O O106 1 0.85451944 0.59895572 0.19085860 1 0 -0.572208 0 1.864295 0 0 -0.535581 0 2.070276 0 0 -0.556965 0 2.062815 0 0 -0.318508 -0.520566 0 2.074932 0
|
| 155 |
+
O O107 1 0.14548002 0.40104407 0.80914100 1 0 -0.572177 0 1.864337 0 0 -0.535572 0 2.070318 0 0 -0.556959 0 2.062854 0 0 -0.318513 -0.520557 0 2.074971 0
|
| 156 |
+
O O108 1 0.82141419 0.11169027 0.22484045 1 0 -0.694416 0 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
|
| 157 |
+
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
|
| 158 |
+
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
|
| 159 |
+
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
|
| 160 |
+
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
|
| 161 |
+
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
|
| 162 |
+
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
|
| 163 |
+
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
|
qmof_database/relaxed_structures/qmof-83e2c80.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_AgPH18C13(N2O)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.84521189
|
| 5 |
+
_cell_length_b 12.83377088
|
| 6 |
+
_cell_length_c 17.81203069
|
| 7 |
+
_cell_angle_alpha 90.00028207
|
| 8 |
+
_cell_angle_beta 89.99912590
|
| 9 |
+
_cell_angle_gamma 90.00073504
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural AgPH18C13(N2O)2
|
| 12 |
+
_chemical_formula_sum 'Ag4 P4 H72 C52 N16 O8'
|
| 13 |
+
_cell_volume 1564.78477724
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_pbe_bader_charge
|
| 28 |
+
_atom_site_pbe_bader_spin_density
|
| 29 |
+
_atom_site_pbe_cm5_charge
|
| 30 |
+
_atom_site_pbe_ddec_charge
|
| 31 |
+
_atom_site_pbe_ddec_spin_density
|
| 32 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 33 |
+
_atom_site_pbe_magmom
|
| 34 |
+
Ag Ag0 1 0.09746729 0.40487120 0.43739298 1 0.416533 0 0.433118 0.219857 0 2.198947 0
|
| 35 |
+
Ag Ag1 1 0.40252693 0.59512752 0.93739155 1 0.416511 0 0.433126 0.219848 0 2.198998 0
|
| 36 |
+
Ag Ag2 1 0.59748061 0.09512182 0.56260748 1 0.416454 0 0.433172 0.219832 0 2.198942 0
|
| 37 |
+
Ag Ag3 1 0.90252239 0.90487839 0.06260658 1 0.416478 0 0.433134 0.219826 0 2.199014 0
|
| 38 |
+
P P4 1 0.37402275 0.50703457 0.42140371 1 1.114528 0 -0.068665 0.220749 0 4.092545 0
|
| 39 |
+
P P5 1 0.12597503 0.49296716 0.92140524 1 1.114572 0 -0.06868 0.220804 0 4.092626 0
|
| 40 |
+
P P6 1 0.87402907 0.99296492 0.57859683 1 1.114978 0 -0.068694 0.220849 0 4.092556 0
|
| 41 |
+
P P7 1 0.62596162 0.00703462 0.07859169 1 1.115059 0 -0.068709 0.22079 0 4.09259 0
|
| 42 |
+
H H8 1 0.93986229 0.51826855 0.63751275 1 0.054887 0 0.097923 0.102847 0 1.039365 0
|
| 43 |
+
H H9 1 0.56013335 0.48174388 0.13751185 1 0.054987 0 0.097902 0.102776 0 1.039445 0
|
| 44 |
+
H H10 1 0.43987281 0.98171580 0.36247842 1 0.054893 0 0.097937 0.102836 0 1.039325 0
|
| 45 |
+
H H11 1 0.06013754 0.01827849 0.86248546 1 0.054809 0 0.097902 0.102767 0 1.039351 0
|
| 46 |
+
H H12 1 0.11238176 0.65059191 0.71539198 1 0.068274 0 0.102178 0.100964 0 0.996353 0
|
| 47 |
+
H H13 1 0.38760814 0.34941847 0.21538647 1 0.068366 0 0.102169 0.101023 0 0.99643 0
|
| 48 |
+
H H14 1 0.61241817 0.84939880 0.28460111 1 0.068025 0 0.10223 0.100986 0 0.996323 0
|
| 49 |
+
H H15 1 0.88760376 0.15059910 0.78461005 1 0.068082 0 0.102196 0.100943 0 0.996313 0
|
| 50 |
+
H H16 1 0.46613625 0.63026013 0.74370884 1 0.057388 0 0.095144 0.100701 0 1.01838 0
|
| 51 |
+
H H17 1 0.03385837 0.36974422 0.24370042 1 0.057487 0 0.095176 0.100724 0 1.018473 0
|
| 52 |
+
H H18 1 0.96617136 0.86973608 0.25629284 1 0.057662 0 0.095123 0.100687 0 1.018249 0
|
| 53 |
+
H H19 1 0.53385316 0.13026161 0.75629367 1 0.05739 0 0.095167 0.100686 0 1.018328 0
|
| 54 |
+
H H20 1 0.64442789 0.47398302 0.69163707 1 0.062082 0 0.096848 0.094936 0 1.036895 0
|
| 55 |
+
H H21 1 0.85555976 0.52602044 0.19163460 1 0.06199 0 0.096857 0.094977 0 1.036736 0
|
| 56 |
+
H H22 1 0.14446013 0.02601109 0.30836985 1 0.061848 0 0.096866 0.095037 0 1.036842 0
|
| 57 |
+
H H23 1 0.35556844 0.97398048 0.80836493 1 0.062063 0 0.096887 0.094967 0 1.036765 0
|
| 58 |
+
H H24 1 0.60943721 0.39326154 0.48505980 1 0.095273 0 0.113632 0.129377 0 1.002358 0
|
| 59 |
+
H H25 1 0.89055631 0.60673933 0.98506297 1 0.095244 0 0.113602 0.129319 0 1.002413 0
|
| 60 |
+
H H26 1 0.10945444 0.10673545 0.51494002 1 0.095315 0 0.113658 0.129402 0 1.002388 0
|
| 61 |
+
H H27 1 0.39054197 0.89326260 0.01493691 1 0.095224 0 0.113667 0.129446 0 1.002334 0
|
| 62 |
+
H H28 1 0.62356276 0.38007649 0.38611762 1 0.080691 0 0.114759 0.125881 0 0.984238 0
|
| 63 |
+
H H29 1 0.87643762 0.61992524 0.88612036 1 0.080732 0 0.114739 0.125933 0 0.984208 0
|
| 64 |
+
H H30 1 0.12356907 0.11992215 0.61388156 1 0.080721 0 0.11477 0.125944 0 0.984212 0
|
| 65 |
+
H H31 1 0.37642194 0.88007738 0.11388017 1 0.081036 0 0.114735 0.125925 0 0.984214 0
|
| 66 |
+
H H32 1 0.44725065 0.53433574 0.28769560 1 0.084489 0 0.103993 0.111195 0 1.035897 0
|
| 67 |
+
H H33 1 0.05275391 0.46566347 0.78769802 1 0.084547 0 0.104014 0.111216 0 1.035782 0
|
| 68 |
+
H H34 1 0.94724660 0.96566346 0.71230283 1 0.084535 0 0.104002 0.111239 0 1.03582 0
|
| 69 |
+
H H35 1 0.55274899 0.03433236 0.21230214 1 0.084524 0 0.103972 0.111189 0 1.03584 0
|
| 70 |
+
H H36 1 0.32920812 0.64422836 0.32634754 1 0.055227 0 0.109631 0.116048 0 0.964085 0
|
| 71 |
+
H H37 1 0.17079782 0.35577191 0.82635002 1 0.058451 0 0.109624 0.116063 0 0.96403 0
|
| 72 |
+
H H38 1 0.82920147 0.85577005 0.67365270 1 0.055261 0 0.109636 0.116055 0 0.964076 0
|
| 73 |
+
H H39 1 0.67078981 0.14422783 0.17364833 1 0.058537 0 0.10961 0.11606 0 0.963996 0
|
| 74 |
+
H H40 1 0.30414403 0.67194945 0.48315684 1 0.05302 0 0.103951 0.101169 0 1.033418 0
|
| 75 |
+
H H41 1 0.19585276 0.32805350 0.98315908 1 0.053055 0 0.103947 0.101164 0 1.033439 0
|
| 76 |
+
H H42 1 0.80414732 0.82804957 0.51684130 1 0.05304 0 0.103954 0.101199 0 1.033449 0
|
| 77 |
+
H H43 1 0.69584582 0.17194875 0.01684024 1 0.053102 0 0.103958 0.101199 0 1.033411 0
|
| 78 |
+
H H44 1 0.40145782 0.58033936 0.54833875 1 0.097347 0 0.103467 0.108629 0 1.039858 0
|
| 79 |
+
H H45 1 0.09853872 0.41966438 0.04834022 1 0.097281 0 0.103424 0.108643 0 1.039886 0
|
| 80 |
+
H H46 1 0.90147031 0.91965875 0.45166107 1 0.097371 0 0.103433 0.108669 0 1.03987 0
|
| 81 |
+
H H47 1 0.59852599 0.08033955 0.95165798 1 0.097253 0 0.103418 0.108641 0 1.039847 0
|
| 82 |
+
H H48 1 0.74682437 0.54180235 0.54525492 1 0.069757 0 0.117916 0.086928 0 0.991997 0
|
| 83 |
+
H H49 1 0.75316910 0.45820630 0.04525899 1 0.069761 0 0.117917 0.08688 0 0.992082 0
|
| 84 |
+
H H50 1 0.24684088 0.95819783 0.45474468 1 0.069777 0 0.117961 0.086975 0 0.991993 0
|
| 85 |
+
H H51 1 0.25315704 0.04180101 0.95474448 1 0.069763 0 0.117963 0.086937 0 0.992006 0
|
| 86 |
+
H H52 1 0.90862418 0.62615984 0.49415655 1 0.059522 0 0.112514 0.071749 0 0.998081 0
|
| 87 |
+
H H53 1 0.59136606 0.37384266 0.99416236 1 0.059236 0 0.11258 0.071852 0 0.997931 0
|
| 88 |
+
H H54 1 0.40863660 0.87383676 0.50584323 1 0.059707 0 0.112545 0.071778 0 0.99802 0
|
| 89 |
+
H H55 1 0.09135725 0.12616278 0.00584543 1 0.059546 0 0.112554 0.071752 0 0.997942 0
|
| 90 |
+
H H56 1 0.93030021 0.60608504 0.35688799 1 0.053653 0 0.112889 0.069698 0 0.987822 0
|
| 91 |
+
H H57 1 0.56970133 0.39391258 0.85689344 1 0.053665 0 0.112888 0.069678 0 0.987794 0
|
| 92 |
+
H H58 1 0.43029743 0.89391093 0.64310997 1 0.053634 0 0.112882 0.069661 0 0.987827 0
|
| 93 |
+
H H59 1 0.06969680 0.10608492 0.14311448 1 0.05341 0 0.112869 0.069748 0 0.987778 0
|
| 94 |
+
H H60 1 0.79228513 0.50507826 0.31300159 1 0.080435 0 0.118076 0.085246 0 0.985392 0
|
| 95 |
+
H H61 1 0.70771815 0.49491984 0.81300433 1 0.080462 0 0.118067 0.085239 0 0.98537 0
|
| 96 |
+
H H62 1 0.29228600 0.99491756 0.68699830 1 0.080506 0 0.118085 0.085285 0 0.985309 0
|
| 97 |
+
H H63 1 0.20770796 0.00507704 0.18699998 1 0.080394 0 0.118078 0.085263 0 0.985414 0
|
| 98 |
+
H H64 1 0.77038336 0.75314902 0.40812430 1 0.055059 0 0.113702 0.072864 0 1.010535 0
|
| 99 |
+
H H65 1 0.72961906 0.24685364 0.90813056 1 0.055116 0 0.113736 0.072901 0 1.010498 0
|
| 100 |
+
H H66 1 0.27037612 0.74684821 0.59187404 1 0.055177 0 0.113733 0.072904 0 1.010513 0
|
| 101 |
+
H H67 1 0.22961285 0.25314961 0.09187699 1 0.055014 0 0.113733 0.072923 0 1.010587 0
|
| 102 |
+
H H68 1 0.51138801 0.76637183 0.40194331 1 0.048105 0 0.114533 0.077234 0 0.983552 0
|
| 103 |
+
H H69 1 0.98861320 0.23362923 0.90194913 1 0.047648 0 0.114539 0.077251 0 0.983554 0
|
| 104 |
+
H H70 1 0.01138020 0.73362754 0.59805543 1 0.048047 0 0.11454 0.077238 0 0.983599 0
|
| 105 |
+
H H71 1 0.48860999 0.26636954 0.09805578 1 0.047624 0 0.114553 0.077257 0 0.983571 0
|
| 106 |
+
H H72 1 0.94755999 0.34299567 0.58585521 1 0.536036 0 0.289554 0.317816 0 0.99524 0
|
| 107 |
+
H H73 1 0.55244063 0.65701016 0.08585439 1 0.536068 0 0.289582 0.317809 0 0.995172 0
|
| 108 |
+
H H74 1 0.44756201 0.15698179 0.41414039 1 0.536394 0 0.289532 0.31778 0 0.995235 0
|
| 109 |
+
H H75 1 0.05244775 0.84301131 0.91414242 1 0.536437 0 0.289551 0.317779 0 0.995235 0
|
| 110 |
+
H H76 1 0.16971801 0.28225013 0.57214474 1 0.481637 0 0.288197 0.288721 0 1.011182 0
|
| 111 |
+
H H77 1 0.33028343 0.71775846 0.07214475 1 0.481781 0 0.288293 0.28894 0 1.010941 0
|
| 112 |
+
H H78 1 0.66970899 0.21773324 0.42785305 1 0.481829 0 0.288161 0.288595 0 1.011386 0
|
| 113 |
+
H H79 1 0.83030141 0.78225320 0.92785043 1 0.481736 0 0.288113 0.288594 0 1.011332 0
|
| 114 |
+
C C80 1 0.51256310 0.31670195 0.61323007 1 1.521405 0 0.190499 0.566514 0 4.242377 0
|
| 115 |
+
C C81 1 0.98742621 0.68330563 0.11322792 1 1.52149 0 0.190567 0.566704 0 4.242201 0
|
| 116 |
+
C C82 1 0.01256830 0.18329283 0.38677145 1 1.522408 0 0.190657 0.566589 0 4.242513 0
|
| 117 |
+
C C83 1 0.48744547 0.81669774 0.88677308 1 1.520993 0 0.190621 0.56684 0 4.242007 0
|
| 118 |
+
C C84 1 0.39454401 0.40927536 0.63829229 1 0.010683 0 -0.037351 -0.165662 0 3.950471 0
|
| 119 |
+
C C85 1 0.10544312 0.59073214 0.13829037 1 0.010869 0 -0.037189 -0.165631 0 3.950579 0
|
| 120 |
+
C C86 1 0.89455936 0.09071420 0.36171598 1 0.01009 0 -0.037282 -0.16539 0 3.949997 0
|
| 121 |
+
C C87 1 0.60545075 0.90927333 0.86170949 1 0.010747 0 -0.037293 -0.165678 0 3.950323 0
|
| 122 |
+
C C88 1 0.19265154 0.42115889 0.62155702 1 0.38385 0 0.09712 0.284594 0 4.02245 0
|
| 123 |
+
C C89 1 0.30734648 0.57885160 0.12155388 1 0.384099 0 0.096904 0.28434 0 4.022528 0
|
| 124 |
+
C C90 1 0.69265717 0.07882697 0.37844345 1 0.384004 0 0.097235 0.284601 0 4.022442 0
|
| 125 |
+
C C91 1 0.80735081 0.92116302 0.87844368 1 0.3839 0 0.097063 0.284494 0 4.022485 0
|
| 126 |
+
C C92 1 0.09503054 0.50976396 0.64977939 1 -0.061968 0 -0.109858 -0.215415 0 3.978905 0
|
| 127 |
+
C C93 1 0.40495905 0.49025142 0.14978212 1 -0.062525 0 -0.109779 -0.215223 0 3.979033 0
|
| 128 |
+
C C94 1 0.59504294 0.99022975 0.35021380 1 -0.061914 0 -0.10989 -0.215468 0 3.978864 0
|
| 129 |
+
C C95 1 0.90496909 0.00976393 0.85021373 1 -0.061777 0 -0.109779 -0.215269 0 3.978812 0
|
| 130 |
+
C C96 1 0.19174781 0.58354010 0.69328635 1 -0.127222 0 -0.094526 -0.067271 0 4.07117 0
|
| 131 |
+
C C97 1 0.30825612 0.41647246 0.19328097 1 -0.126737 0 -0.094502 -0.067401 0 4.071089 0
|
| 132 |
+
C C98 1 0.69177329 0.91645036 0.30671021 1 -0.127004 0 -0.094554 -0.067254 0 4.071111 0
|
| 133 |
+
C C99 1 0.80824485 0.08354613 0.80671657 1 -0.127037 0 -0.094578 -0.067337 0 4.071082 0
|
| 134 |
+
C C100 1 0.39113929 0.57269289 0.70912167 1 -0.013606 0 -0.118257 -0.146671 0 4.075405 0
|
| 135 |
+
C C101 1 0.10884502 0.42731356 0.20911806 1 -0.01363 0 -0.118268 -0.14665 0 4.07519 0
|
| 136 |
+
C C102 1 0.89116128 0.92730360 0.29088775 1 -0.014015 0 -0.118334 -0.146721 0 4.075884 0
|
| 137 |
+
C C103 1 0.60885602 0.07269278 0.79088514 1 -0.013645 0 -0.118336 -0.146622 0 4.075612 0
|
| 138 |
+
C C104 1 0.48931984 0.48612542 0.68081565 1 -0.074314 0 -0.096053 -0.095045 0 4.047446 0
|
| 139 |
+
C C105 1 0.01067729 0.51388082 0.18080841 1 -0.074544 0 -0.096217 -0.095176 0 4.047641 0
|
| 140 |
+
C C106 1 0.98933793 0.01386556 0.31918476 1 -0.073698 0 -0.096109 -0.095305 0 4.047727 0
|
| 141 |
+
C C107 1 0.51068118 0.98612712 0.81918527 1 -0.074318 0 -0.096112 -0.09514 0 4.047613 0
|
| 142 |
+
C C108 1 0.60973389 0.43677857 0.43199013 1 -0.151407 0 -0.079473 -0.213609 0 3.837559 0
|
| 143 |
+
C C109 1 0.89026320 0.56322270 0.93199203 1 -0.151507 0 -0.079441 -0.213643 0 3.837598 0
|
| 144 |
+
C C110 1 0.10974649 0.06321686 0.56800970 1 -0.151447 0 -0.079483 -0.213729 0 3.837655 0
|
| 145 |
+
C C111 1 0.39024635 0.93678157 0.06800729 1 -0.151569 0 -0.079476 -0.213797 0 3.837539 0
|
| 146 |
+
C C112 1 0.44279608 0.58534274 0.33706346 1 -0.116347 0 -0.076159 -0.207215 0 3.892675 0
|
| 147 |
+
C C113 1 0.05720652 0.41465839 0.83706624 1 -0.119537 0 -0.076148 -0.207198 0 3.892833 0
|
| 148 |
+
C C114 1 0.94279421 0.91465488 0.66293668 1 -0.116398 0 -0.076215 -0.207333 0 3.892642 0
|
| 149 |
+
C C115 1 0.55719604 0.08534215 0.16293502 1 -0.119592 0 -0.076096 -0.207275 0 3.892547 0
|
| 150 |
+
C C116 1 0.41766921 0.61220125 0.49145473 1 -0.122596 0 -0.083175 -0.217206 0 3.885822 0
|
| 151 |
+
C C117 1 0.08232433 0.38780098 0.99145728 1 -0.12269 0 -0.083209 -0.217337 0 3.885949 0
|
| 152 |
+
C C118 1 0.91767428 0.88779775 0.50854443 1 -0.122874 0 -0.083183 -0.217335 0 3.885843 0
|
| 153 |
+
C C119 1 0.58232211 0.11220207 0.00854159 1 -0.123142 0 -0.083145 -0.217267 0 3.88588 0
|
| 154 |
+
C C120 1 0.76848633 0.58421534 0.49236147 1 0.589726 0 0.018007 0.003505 0 3.895165 0
|
| 155 |
+
C C121 1 0.73150690 0.41578715 0.99236604 1 0.589812 0 0.017935 0.003396 0 3.895249 0
|
| 156 |
+
C C122 1 0.26849824 0.91577876 0.50763688 1 0.58934 0 0.017923 0.003429 0 3.895319 0
|
| 157 |
+
C C123 1 0.23149846 0.08422001 0.00763756 1 0.589567 0 0.017927 0.003568 0 3.8951 0
|
| 158 |
+
C C124 1 0.79130177 0.56307150 0.35822225 1 0.556393 0 0.01973 0.003318 0 3.916851 0
|
| 159 |
+
C C125 1 0.70870118 0.43692691 0.85822479 1 0.556345 0 0.019706 0.003352 0 3.916905 0
|
| 160 |
+
C C126 1 0.29130010 0.93692353 0.64177765 1 0.556056 0 0.019672 0.00331 0 3.916877 0
|
| 161 |
+
C C127 1 0.20869273 0.06307075 0.14177951 1 0.55674 0 0.019741 0.003177 0 3.916883 0
|
| 162 |
+
C C128 1 0.63131773 0.71044638 0.40935864 1 0.598613 0 0.016952 -0.002676 0 3.948381 0
|
| 163 |
+
C C129 1 0.86868318 0.28955552 0.90936254 1 0.598357 0 0.016919 -0.002647 0 3.948444 0
|
| 164 |
+
C C130 1 0.13131596 0.78955069 0.59063996 1 0.598506 0 0.016941 -0.002697 0 3.948481 0
|
| 165 |
+
C C131 1 0.36867598 0.21044712 0.09064307 1 0.599219 0 0.016901 -0.002795 0 3.9485 0
|
| 166 |
+
N N132 1 0.09469262 0.35125766 0.57542994 1 -1.277762 0 -0.608448 -0.593217 0 3.39043 0
|
| 167 |
+
N N133 1 0.40530285 0.64875172 0.07542983 1 -1.277999 0 -0.608413 -0.593186 0 3.390455 0
|
| 168 |
+
N N134 1 0.59469666 0.14872520 0.42456661 1 -1.278341 0 -0.608418 -0.592984 0 3.390407 0
|
| 169 |
+
N N135 1 0.90531095 0.85126589 0.92456379 1 -1.278445 0 -0.608315 -0.592934 0 3.390473 0
|
| 170 |
+
N N136 1 0.78053445 0.50691442 0.43079112 1 -0.985044 0 -0.343572 -0.120234 0 3.446428 0
|
| 171 |
+
N N137 1 0.71946269 0.49308529 0.93079434 1 -0.984914 0 -0.343554 -0.120192 0 3.446589 0
|
| 172 |
+
N N138 1 0.28054288 0.99308132 0.56920828 1 -0.985014 0 -0.343574 -0.120285 0 3.446579 0
|
| 173 |
+
N N139 1 0.21945138 0.00691711 0.06920709 1 -0.985225 0 -0.34357 -0.120203 0 3.44646 0
|
| 174 |
+
N N140 1 0.63219607 0.63721826 0.34636344 1 -0.991535 0 -0.34205 -0.152053 0 3.4353 0
|
| 175 |
+
N N141 1 0.86781319 0.36278318 0.84636816 1 -0.991625 0 -0.34198 -0.152084 0 3.435533 0
|
| 176 |
+
N N142 1 0.13218920 0.86277881 0.65363514 1 -0.991281 0 -0.341984 -0.151994 0 3.43531 0
|
| 177 |
+
N N143 1 0.36780024 0.13721633 0.15363689 1 -0.991721 0 -0.342051 -0.151885 0 3.435223 0
|
| 178 |
+
N N144 1 0.61118041 0.66084073 0.48338274 1 -1.02628 0 -0.346221 -0.169107 0 3.437602 0
|
| 179 |
+
N N145 1 0.88881318 0.33916169 0.98338725 1 -1.025331 0 -0.346198 -0.169074 0 3.4376 0
|
| 180 |
+
N N146 1 0.11118571 0.83915620 0.51661654 1 -1.026291 0 -0.346239 -0.169121 0 3.437719 0
|
| 181 |
+
N N147 1 0.38880917 0.16084342 0.01661712 1 -1.026097 0 -0.346228 -0.169156 0 3.43774 0
|
| 182 |
+
O O148 1 0.41686042 0.23221354 0.59915994 1 -1.160476 0 -0.344157 -0.515675 0 2.326141 0
|
| 183 |
+
O O149 1 0.08313995 0.76779523 0.09916269 1 -1.160689 0 -0.344271 -0.515893 0 2.326037 0
|
| 184 |
+
O O150 1 0.91686100 0.26777461 0.40084875 1 -1.161253 0 -0.344316 -0.515777 0 2.326366 0
|
| 185 |
+
O O151 1 0.58316216 0.73221086 0.90083338 1 -1.16035 0 -0.344202 -0.515839 0 2.325971 0
|
| 186 |
+
O O152 1 0.69502663 0.32588924 0.60765804 1 -1.17599 0 -0.336358 -0.579453 0 2.198511 0
|
| 187 |
+
O O153 1 0.80497313 0.67411830 0.10765805 1 -1.17613 0 -0.336343 -0.579454 0 2.19854 0
|
| 188 |
+
O O154 1 0.19502846 0.17410988 0.39234241 1 -1.176129 0 -0.336401 -0.579516 0 2.198568 0
|
| 189 |
+
O O155 1 0.30498801 0.82588462 0.89235020 1 -1.175796 0 -0.336429 -0.579623 0 2.198481 0
|
qmof_database/relaxed_structures/qmof-84a90c5.cif
ADDED
|
@@ -0,0 +1,135 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuH9C8S2IN
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 5.48995286
|
| 5 |
+
_cell_length_b 12.53916511
|
| 6 |
+
_cell_length_c 15.60614739
|
| 7 |
+
_cell_angle_alpha 93.39146058
|
| 8 |
+
_cell_angle_beta 90.00086657
|
| 9 |
+
_cell_angle_gamma 90.00082439
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH9C8S2IN
|
| 12 |
+
_chemical_formula_sum 'Cu4 H36 C32 S8 I4 N4'
|
| 13 |
+
_cell_volume 1072.43671693
|
| 14 |
+
_cell_formula_units_Z 4
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
| 120 |
+
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
|
| 121 |
+
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
|
| 122 |
+
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
|
| 123 |
+
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
|
| 124 |
+
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
|
| 125 |
+
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
|
| 126 |
+
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
|
| 127 |
+
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
|
| 128 |
+
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
|
| 129 |
+
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
|
| 130 |
+
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
|
| 131 |
+
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
|
| 132 |
+
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
|
| 133 |
+
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
|
| 134 |
+
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
|
| 135 |
+
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
|
qmof_database/relaxed_structures/qmof-85d5909.cif
ADDED
|
@@ -0,0 +1,137 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH16C22(NO2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.36723492
|
| 5 |
+
_cell_length_b 10.21016194
|
| 6 |
+
_cell_length_c 12.96765849
|
| 7 |
+
_cell_angle_alpha 85.03780046
|
| 8 |
+
_cell_angle_beta 77.44643723
|
| 9 |
+
_cell_angle_gamma 73.99102979
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH16C22(NO2)2
|
| 12 |
+
_chemical_formula_sum 'Cd2 H32 C44 N4 O8'
|
| 13 |
+
_cell_volume 914.82522485
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_bader_spin_density
|
| 28 |
+
_atom_site_hle17_ddec_charge
|
| 29 |
+
_atom_site_hle17_ddec_spin_density
|
| 30 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 31 |
+
_atom_site_hle17_magmom
|
| 32 |
+
_atom_site_hse06_10hf_bader_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 34 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 35 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 36 |
+
_atom_site_hse06_10hf_magmom
|
| 37 |
+
_atom_site_hse06_bader_spin_density
|
| 38 |
+
_atom_site_hse06_ddec_charge
|
| 39 |
+
_atom_site_hse06_ddec_spin_density
|
| 40 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 41 |
+
_atom_site_hse06_magmom
|
| 42 |
+
_atom_site_pbe_bader_spin_density
|
| 43 |
+
_atom_site_pbe_cm5_charge
|
| 44 |
+
_atom_site_pbe_ddec_charge
|
| 45 |
+
_atom_site_pbe_ddec_spin_density
|
| 46 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 47 |
+
_atom_site_pbe_magmom
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
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
|
| 100 |
+
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
|
| 101 |
+
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
|
| 102 |
+
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
|
| 103 |
+
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
|
| 104 |
+
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
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
| 120 |
+
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
|
| 121 |
+
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
|
| 122 |
+
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
|
| 123 |
+
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
|
| 124 |
+
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
|
| 125 |
+
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
|
| 126 |
+
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
|
| 127 |
+
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
|
| 128 |
+
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
|
| 129 |
+
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
|
| 130 |
+
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
|
| 131 |
+
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
|
| 132 |
+
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
|
| 133 |
+
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
|
| 134 |
+
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
|
| 135 |
+
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
|
| 136 |
+
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
|
| 137 |
+
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
|
qmof_database/relaxed_structures/qmof-8e00017.cif
ADDED
|
@@ -0,0 +1,127 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_MnH13C18S(NO2)3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.70078619
|
| 5 |
+
_cell_length_b 8.79146137
|
| 6 |
+
_cell_length_c 13.24344285
|
| 7 |
+
_cell_angle_alpha 77.36330876
|
| 8 |
+
_cell_angle_beta 78.62913788
|
| 9 |
+
_cell_angle_gamma 77.81348991
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural MnH13C18S(NO2)3
|
| 12 |
+
_chemical_formula_sum 'Mn2 H26 C36 S2 N6 O12'
|
| 13 |
+
_cell_volume 844.38155074
|
| 14 |
+
_cell_formula_units_Z 2
|
| 15 |
+
loop_
|
| 16 |
+
_symmetry_equiv_pos_site_id
|
| 17 |
+
_symmetry_equiv_pos_as_xyz
|
| 18 |
+
1 'x, y, z'
|
| 19 |
+
loop_
|
| 20 |
+
_atom_site_type_symbol
|
| 21 |
+
_atom_site_label
|
| 22 |
+
_atom_site_symmetry_multiplicity
|
| 23 |
+
_atom_site_fract_x
|
| 24 |
+
_atom_site_fract_y
|
| 25 |
+
_atom_site_fract_z
|
| 26 |
+
_atom_site_occupancy
|
| 27 |
+
_atom_site_hle17_ddec_charge
|
| 28 |
+
_atom_site_hle17_ddec_spin_density
|
| 29 |
+
_atom_site_hle17_ddec_sum_bond_order
|
| 30 |
+
_atom_site_hle17_magmom
|
| 31 |
+
_atom_site_hse06_10hf_ddec_charge
|
| 32 |
+
_atom_site_hse06_10hf_ddec_spin_density
|
| 33 |
+
_atom_site_hse06_10hf_ddec_sum_bond_order
|
| 34 |
+
_atom_site_hse06_10hf_magmom
|
| 35 |
+
_atom_site_hse06_ddec_charge
|
| 36 |
+
_atom_site_hse06_ddec_spin_density
|
| 37 |
+
_atom_site_hse06_ddec_sum_bond_order
|
| 38 |
+
_atom_site_hse06_magmom
|
| 39 |
+
_atom_site_pbe_cm5_charge
|
| 40 |
+
_atom_site_pbe_ddec_charge
|
| 41 |
+
_atom_site_pbe_ddec_spin_density
|
| 42 |
+
_atom_site_pbe_ddec_sum_bond_order
|
| 43 |
+
_atom_site_pbe_magmom
|
| 44 |
+
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
|
| 45 |
+
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
|
| 46 |
+
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
|
| 47 |
+
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
|
| 48 |
+
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
|
| 49 |
+
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
|
| 50 |
+
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
|
| 51 |
+
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
|
| 52 |
+
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
|
| 53 |
+
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
|
| 54 |
+
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
|
| 55 |
+
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
|
| 56 |
+
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
|
| 57 |
+
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
|
| 58 |
+
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
|
| 59 |
+
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
|
| 60 |
+
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
|
| 61 |
+
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
|
| 62 |
+
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
|
| 63 |
+
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
|
| 64 |
+
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
|
| 65 |
+
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
|
| 66 |
+
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
|
| 67 |
+
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
|
| 68 |
+
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
|
| 69 |
+
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
|
| 70 |
+
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
|
| 71 |
+
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
|
| 72 |
+
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
|
| 73 |
+
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
|
| 74 |
+
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
|
| 75 |
+
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
|
| 76 |
+
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
|
| 77 |
+
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
|
| 78 |
+
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
|
| 79 |
+
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
|
| 80 |
+
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
|
| 81 |
+
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
|
| 82 |
+
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
|
| 83 |
+
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
|
| 84 |
+
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
|
| 85 |
+
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
|
| 86 |
+
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
|
| 87 |
+
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
|
| 88 |
+
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
|
| 89 |
+
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
|
| 90 |
+
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
|
| 91 |
+
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
|
| 92 |
+
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
|
| 93 |
+
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
|
| 94 |
+
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
|
| 95 |
+
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
|
| 96 |
+
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
|
| 97 |
+
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
|
| 98 |
+
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
|
| 99 |
+
C C55 1 0.22841591 0.60609258 0.12869970 1 -0.062789 -0.022059 3.711489 -0.021 -0.050576 -0.003351 3.958255 -0.005 -0.055858 -0.002147 3.969832 -0.003 0.000382 -0.048368 -0.002079 3.952538 -0.005
|
| 100 |
+
C C56 1 0.93996475 0.30199236 0.84332097 1 0.01149 0.048441 3.640382 0.031 0.007156 0.022883 3.900105 0.013 0.018516 0.008928 3.905911 0.005 0.102762 -0.001285 0.031075 3.897584 0.018
|
| 101 |
+
C C57 1 0.06150580 0.69717091 0.15779129 1 0.011425 0.049265 3.642455 0.032 0.007367 0.022939 3.901742 0.013 0.018655 0.009 3.90766 0.005 0.102101 -0.000967 0.031188 3.898996 0.018
|
| 102 |
+
C C58 1 0.09515009 0.49270207 0.86117979 1 0.103069 0.041108 3.665352 0.027 0.06443 0.020046 3.940373 0.011 0.077704 0.008683 3.945557 0.004 0.036936 0.055258 0.02549 3.938775 0.014
|
| 103 |
+
C C59 1 0.90640432 0.50759766 0.13784794 1 0.103721 0.041984 3.664876 0.027 0.063804 0.020069 3.940388 0.011 0.077076 0.008814 3.945533 0.005 0.035865 0.054485 0.025518 3.938948 0.014
|
| 104 |
+
C C60 1 0.93438982 0.59280866 0.88612122 1 -0.102041 -0.022184 3.738892 -0.021 -0.113485 -0.004056 4.002754 -0.006 -0.119561 -0.002685 4.014488 -0.003 -0.080815 -0.110403 -0.002424 3.99423 -0.006
|
| 105 |
+
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
|
| 106 |
+
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
|
| 107 |
+
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
|
| 108 |
+
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
|
| 109 |
+
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
|
| 110 |
+
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
|
| 111 |
+
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
|
| 112 |
+
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
|
| 113 |
+
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
|
| 114 |
+
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
|
| 115 |
+
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
|
| 116 |
+
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
|
| 117 |
+
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
|
| 118 |
+
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
|
| 119 |
+
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
|
| 120 |
+
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
|
| 121 |
+
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
|
| 122 |
+
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
|
| 123 |
+
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
|
| 124 |
+
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
|
| 125 |
+
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
|
| 126 |
+
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
|
| 127 |
+
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
|