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- qmof_database/relaxed_structures/qmof-0434c87.cif +129 -0
- qmof_database/relaxed_structures/qmof-0ceea80.cif +147 -0
- qmof_database/relaxed_structures/qmof-0ec4fb0.cif +119 -0
- qmof_database/relaxed_structures/qmof-100c4f2.cif +179 -0
- qmof_database/relaxed_structures/qmof-132de4e.cif +93 -0
- qmof_database/relaxed_structures/qmof-151448f.cif +140 -0
- qmof_database/relaxed_structures/qmof-1700e53.cif +133 -0
- qmof_database/relaxed_structures/qmof-1938adc.cif +157 -0
- qmof_database/relaxed_structures/qmof-1b99f64.cif +141 -0
- qmof_database/relaxed_structures/qmof-229d67d.cif +153 -0
- qmof_database/relaxed_structures/qmof-2452a0f.cif +179 -0
- qmof_database/relaxed_structures/qmof-26b69bc.cif +349 -0
- qmof_database/relaxed_structures/qmof-2c1ce1f.cif +105 -0
- qmof_database/relaxed_structures/qmof-2d06e81.cif +113 -0
- qmof_database/relaxed_structures/qmof-3062571.cif +231 -0
- qmof_database/relaxed_structures/qmof-31b9347.cif +116 -0
- qmof_database/relaxed_structures/qmof-3366fb1.cif +117 -0
- qmof_database/relaxed_structures/qmof-3de6142.cif +473 -0
- qmof_database/relaxed_structures/qmof-418ae62.cif +75 -0
- qmof_database/relaxed_structures/qmof-46e6fe6.cif +113 -0
- qmof_database/relaxed_structures/qmof-4db285d.cif +167 -0
- qmof_database/relaxed_structures/qmof-4f44989.cif +164 -0
- qmof_database/relaxed_structures/qmof-51d44f0.cif +159 -0
- qmof_database/relaxed_structures/qmof-5ad132b.cif +196 -0
- qmof_database/relaxed_structures/qmof-5b325c1.cif +179 -0
- qmof_database/relaxed_structures/qmof-6347cc3.cif +89 -0
- qmof_database/relaxed_structures/qmof-66a37f1.cif +173 -0
- qmof_database/relaxed_structures/qmof-6b7db42.cif +115 -0
- qmof_database/relaxed_structures/qmof-70814dd.cif +321 -0
- qmof_database/relaxed_structures/qmof-70b9348.cif +82 -0
- qmof_database/relaxed_structures/qmof-733d7ee.cif +141 -0
- qmof_database/relaxed_structures/qmof-7ef70f6.cif +233 -0
- qmof_database/relaxed_structures/qmof-7f7a9e4.cif +92 -0
- qmof_database/relaxed_structures/qmof-809c853.cif +177 -0
- qmof_database/relaxed_structures/qmof-83ccceb.cif +129 -0
- qmof_database/relaxed_structures/qmof-842f424.cif +281 -0
- qmof_database/relaxed_structures/qmof-84d07ac.cif +145 -0
- qmof_database/relaxed_structures/qmof-8604ab6.cif +127 -0
- qmof_database/relaxed_structures/qmof-86a60b4.cif +145 -0
- qmof_database/relaxed_structures/qmof-88ad698.cif +129 -0
- qmof_database/relaxed_structures/qmof-8ed6a02.cif +154 -0
- qmof_database/relaxed_structures/qmof-951d08f.cif +101 -0
- qmof_database/relaxed_structures/qmof-9df2e53.cif +179 -0
- qmof_database/relaxed_structures/qmof-a7901c6.cif +131 -0
- qmof_database/relaxed_structures/qmof-a83c999.cif +183 -0
- qmof_database/relaxed_structures/qmof-ad5daef.cif +107 -0
- qmof_database/relaxed_structures/qmof-add6b39.cif +153 -0
- qmof_database/relaxed_structures/qmof-b27cc61.cif +114 -0
- qmof_database/relaxed_structures/qmof-b3e30a9.cif +116 -0
- qmof_database/relaxed_structures/qmof-b8b1d35.cif +77 -0
qmof_database/relaxed_structures/qmof-0434c87.cif
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| 1 |
+
# generated using pymatgen
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| 2 |
+
data_CdH16C17N3ClO3
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| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.92303280
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| 5 |
+
_cell_length_b 10.66656916
|
| 6 |
+
_cell_length_c 11.24982060
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| 7 |
+
_cell_angle_alpha 64.55540627
|
| 8 |
+
_cell_angle_beta 84.35243972
|
| 9 |
+
_cell_angle_gamma 73.48629628
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH16C17N3ClO3
|
| 12 |
+
_chemical_formula_sum 'Cd2 H32 C34 N6 Cl2 O6'
|
| 13 |
+
_cell_volume 1030.49598339
|
| 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 0.98086932 0.32624714 0.11436300 1 0 1.055986 0 1.809315 0 0 0.891896 0 2.261681 0 0 0.943518 0 2.214639 0 0 0.677546 0.856294 0 2.292573 0
|
| 49 |
+
Cd Cd1 1 0.01913597 0.67374113 0.88564592 1 0 1.055994 0 1.809333 0 0 0.891917 0 2.261642 0 0 0.94352 0 2.214643 0 0 0.677539 0.856313 0 2.292534 0
|
| 50 |
+
H H2 1 0.71425054 0.63682135 0.03912109 1 0 0.113319 0 0.963625 0 0 0.117704 0 1.035233 0 0 0.121054 0 1.030884 0 0 0.134137 0.114768 0 1.039482 0
|
| 51 |
+
H H3 1 0.28575615 0.36317250 0.96087837 1 0 0.113278 0 0.963708 0 0 0.117689 0 1.035297 0 0 0.121034 0 1.030955 0 0 0.134157 0.114753 0 1.039546 0
|
| 52 |
+
H H4 1 0.76411353 0.10984200 0.20785579 1 0 0.125979 0 0.928193 0 0 0.139269 0 0.980629 0 0 0.142457 0 0.979041 0 0 0.114306 0.136822 0 0.982038 0
|
| 53 |
+
H H5 1 0.23587374 0.89015208 0.79214216 1 0 0.125925 0 0.928209 0 0 0.139197 0 0.980673 0 0 0.142385 0 0.979086 0 0 0.114275 0.13675 0 0.98208 0
|
| 54 |
+
H H6 1 0.55885880 0.01066015 0.31107727 1 0 0.085825 0 0.94629 0 0 0.100715 0 0.9984 0 0 0.103325 0 0.997706 0 0 0.100708 0.09879 0 0.999176 0
|
| 55 |
+
H H7 1 0.44112742 0.98934331 0.68892778 1 0 0.085813 0 0.946243 0 0 0.100725 0 0.998334 0 0 0.103333 0 0.997637 0 0 0.100728 0.098801 0 0.99911 0
|
| 56 |
+
H H8 1 0.33158693 0.17231978 0.33139425 1 0 0.096421 0 0.951476 0 0 0.111732 0 1.004751 0 0 0.114138 0 1.004174 0 0 0.104235 0.109682 0 1.005739 0
|
| 57 |
+
H H9 1 0.66840190 0.82768909 0.66860660 1 0 0.096457 0 0.951639 0 0 0.111782 0 1.004898 0 0 0.114189 0 1.004317 0 0 0.104259 0.109731 0 1.005885 0
|
| 58 |
+
H H10 1 0.29887635 0.43237678 0.25576331 1 0 0.110602 0 0.979114 0 0 0.119283 0 1.042221 0 0 0.12261 0 1.040166 0 0 0.097627 0.117548 0 1.042736 0
|
| 59 |
+
H H11 1 0.70111893 0.56763341 0.74422652 1 0 0.11067 0 0.979064 0 0 0.119254 0 1.042269 0 0 0.122582 0 1.040213 0 0 0.097612 0.11752 0 1.042783 0
|
| 60 |
+
H H12 1 0.25370871 0.63447656 0.10150400 1 0 0.10841 0 0.993135 0 0 0.114074 0 1.06348 0 0 0.11698 0 1.062408 0 0 0.096658 0.112073 0 1.064013 0
|
| 61 |
+
H H13 1 0.74629420 0.36552634 0.89847808 1 0 0.108423 0 0.993204 0 0 0.114054 0 1.063582 0 0 0.11696 0 1.062508 0 0 0.096633 0.112054 0 1.064112 0
|
| 62 |
+
H H14 1 0.09211501 0.86177504 0.09290572 1 0 0.117931 0 0.941917 0 0 0.124315 0 1.00434 0 0 0.128109 0 1.001361 0 0 0.10803 0.121583 0 1.006609 0
|
| 63 |
+
H H15 1 0.90789393 0.13822622 0.90709413 1 0 0.117941 0 0.941842 0 0 0.124336 0 1.004247 0 0 0.128126 0 1.001276 0 0 0.108051 0.12161 0 1.006526 0
|
| 64 |
+
H H16 1 0.44199363 0.00547237 0.13022026 1 0 0.099561 0 0.963925 0 0 0.106707 0 1.030816 0 0 0.109397 0 1.03004 0 0 0.102782 0.105003 0 1.031234 0
|
| 65 |
+
H H17 1 0.55801421 0.99451463 0.86979510 1 0 0.099568 0 0.964099 0 0 0.106731 0 1.030967 0 0 0.109425 0 1.030189 0 0 0.102805 0.105025 0 1.03139 0
|
| 66 |
+
H H18 1 0.60712276 0.77413670 0.14563293 1 0 0.109666 0 0.942095 0 0 0.122594 0 0.995857 0 0 0.125664 0 0.994655 0 0 0.109101 0.120148 0 0.997599 0
|
| 67 |
+
H H19 1 0.39288454 0.22585495 0.85436910 1 0 0.109634 0 0.94207 0 0 0.122545 0 0.995861 0 0 0.125614 0 0.99466 0 0 0.109097 0.1201 0 0.997601 0
|
| 68 |
+
H H20 1 0.84916179 0.39888170 0.36112370 1 0 0.029305 0 0.936515 0 0 0.035264 0 1.011288 0 0 0.037845 0 1.005007 0 0 0.107718 0.033021 0 1.016293 0
|
| 69 |
+
H H21 1 0.15084261 0.60112169 0.63887759 1 0 0.02927 0 0.936637 0 0 0.035265 0 1.011365 0 0 0.03783 0 1.005105 0 0 0.10769 0.033021 0 1.016373 0
|
| 70 |
+
H H22 1 0.66842388 0.29908756 0.63412091 1 0 0.094206 0 0.979675 0 0 0.110073 0 1.049407 0 0 0.109376 0 1.052775 0 0 0.097494 0.110645 0 1.046877 0
|
| 71 |
+
H H23 1 0.33156701 0.70092041 0.36587385 1 0 0.094213 0 0.979686 0 0 0.110066 0 1.049425 0 0 0.10937 0 1.052793 0 0 0.097482 0.110639 0 1.046895 0
|
| 72 |
+
H H24 1 0.55614009 0.32612140 0.50538244 1 0 0.092594 0 0.93156 0 0 0.112336 0 0.994394 0 0 0.112818 0 0.994879 0 0 0.100132 0.111861 0 0.994285 0
|
| 73 |
+
H H25 1 0.44385598 0.67388559 0.49460768 1 0 0.092628 0 0.931577 0 0 0.112364 0 0.994415 0 0 0.112847 0 0.994905 0 0 0.100139 0.111888 0 0.994308 0
|
| 74 |
+
H H26 1 0.66947580 0.44018615 0.47352673 1 0 0.096747 0 0.931263 0 0 0.118675 0 0.990722 0 0 0.119436 0 0.989962 0 0 0.107404 0.117943 0 0.991568 0
|
| 75 |
+
H H27 1 0.33051761 0.55982393 0.52646781 1 0 0.09679 0 0.931292 0 0 0.118722 0 0.990726 0 0 0.119484 0 0.989966 0 0 0.10741 0.11799 0 0.991573 0
|
| 76 |
+
H H28 1 0.75760143 0.04273987 0.65229356 1 0 0.098956 0 0.966424 0 0 0.118282 0 1.030726 0 0 0.11797 0 1.032143 0 0 0.102653 0.118385 0 1.029787 0
|
| 77 |
+
H H29 1 0.24239646 0.95726899 0.34770451 1 0 0.098929 0 0.966443 0 0 0.118202 0 1.030771 0 0 0.11789 0 1.032189 0 0 0.102636 0.118309 0 1.029827 0
|
| 78 |
+
H H30 1 0.86755057 0.01721652 0.52479136 1 0 0.129252 0 0.94484 0 0 0.145525 0 1.007636 0 0 0.14812 0 1.004982 0 0 0.112356 0.143483 0 1.009704 0
|
| 79 |
+
H H31 1 0.13244630 0.98279236 0.47520683 1 0 0.129231 0 0.944768 0 0 0.145451 0 1.007618 0 0 0.148045 0 1.004963 0 0 0.112331 0.143401 0 1.009696 0
|
| 80 |
+
H H32 1 0.67991484 0.07047894 0.50310398 1 0 0.084414 0 0.957566 0 0 0.103057 0 1.026756 0 0 0.102433 0 1.028558 0 0 0.096754 0.103289 0 1.025816 0
|
| 81 |
+
H H33 1 0.32008261 0.92952775 0.49689589 1 0 0.084399 0 0.95757 0 0 0.103001 0 1.026761 0 0 0.102375 0 1.028566 0 0 0.096755 0.103234 0 1.02582 0
|
| 82 |
+
C C34 1 0.67126596 0.54429661 0.08971380 1 0 0.209788 0 3.624672 0 0 0.146161 0 3.899993 0 0 0.163871 0 3.909981 0 0 0.160894 0.13371 0 3.894251 0
|
| 83 |
+
C C35 1 0.32873545 0.45569743 0.91028083 1 0 0.209801 0 3.624696 0 0 0.146162 0 3.899977 0 0 0.163871 0 3.909966 0 0 0.160906 0.133712 0 3.894236 0
|
| 84 |
+
C C36 1 0.64419679 0.32722553 0.17339769 1 0 0.141195 0 3.82853 0 0 0.13671 0 4.080076 0 0 0.13981 0 4.104068 0 0 0.081318 0.134169 0 4.064097 0
|
| 85 |
+
C C37 1 0.35580270 0.67276845 0.82659985 1 0 0.141383 0 3.828285 0 0 0.136782 0 4.079942 0 0 0.139884 0 4.103934 0 0 0.081391 0.13424 0 4.063964 0
|
| 86 |
+
C C38 1 0.66318755 0.17896315 0.21804794 1 0 -0.126468 0 3.720417 0 0 -0.146246 0 3.970859 0 0 -0.14813 0 3.990655 0 0 -0.085256 -0.144551 0 3.957221 0
|
| 87 |
+
C C39 1 0.33680711 0.82103404 0.78195064 1 0 -0.12635 0 3.72031 0 0 -0.146071 0 3.970766 0 0 -0.147955 0 3.990564 0 0 -0.085168 -0.144377 0 3.95713 0
|
| 88 |
+
C C40 1 0.54867527 0.12559961 0.27545762 1 0 -0.083698 0 3.798551 0 0 -0.099114 0 4.056075 0 0 -0.101494 0 4.077579 0 0 -0.097408 -0.09791 0 4.041232 0
|
| 89 |
+
C C41 1 0.45131480 0.87440398 0.72454161 1 0 -0.083731 0 3.798606 0 0 -0.099174 0 4.056128 0 0 -0.10155 0 4.077626 0 0 -0.097497 -0.097972 0 4.041286 0
|
| 90 |
+
C C42 1 0.41997577 0.21693236 0.28885855 1 0 -0.059414 0 3.776008 0 0 -0.0788 0 4.033092 0 0 -0.079577 0 4.054434 0 0 -0.094346 -0.077038 0 4.018428 0
|
| 91 |
+
C C43 1 0.58001637 0.78307119 0.71114137 1 0 -0.0596 0 3.776342 0 0 -0.079 0 4.033413 0 0 -0.079777 0 4.054753 0 0 -0.094376 -0.077237 0 4.018748 0
|
| 92 |
+
C C44 1 0.40035146 0.36463824 0.24589625 1 0 -0.155502 0 3.767285 0 0 -0.175026 0 4.021899 0 0 -0.178934 0 4.042257 0 0 -0.099362 -0.172512 0 4.007421 0
|
| 93 |
+
C C45 1 0.59964463 0.63536536 0.75410054 1 0 -0.155432 0 3.767198 0 0 -0.174879 0 4.021788 0 0 -0.178793 0 4.04215 0 0 -0.099342 -0.172367 0 4.007308 0
|
| 94 |
+
C C46 1 0.51442830 0.41891420 0.18651503 1 0 0.102887 0 3.74038 0 0 0.093274 0 3.98631 0 0 0.097575 0 4.008249 0 0 0.088502 0.090471 0 3.971318 0
|
| 95 |
+
C C47 1 0.48556986 0.58108088 0.81348132 1 0 0.102762 0 3.740523 0 0 0.093243 0 3.986357 0 0 0.097543 0 4.008297 0 0 0.088529 0.090441 0 3.971365 0
|
| 96 |
+
C C48 1 0.44096489 0.68824504 0.12632613 1 0 0.191806 0 3.780012 0 0 0.182931 0 4.029749 0 0 0.190755 0 4.051249 0 0 0.097049 0.177581 0 4.014947 0
|
| 97 |
+
C C49 1 0.55903570 0.31175646 0.87366832 1 0 0.191852 0 3.780088 0 0 0.182953 0 4.029837 0 0 0.190803 0 4.0513 0 0 0.097082 0.177604 0 4.015034 0
|
| 98 |
+
C C50 1 0.29602716 0.71290999 0.11171143 1 0 -0.154882 0 3.72746 0 0 -0.175935 0 3.984737 0 0 -0.181478 0 4.004955 0 0 -0.092909 -0.171294 0 3.970014 0
|
| 99 |
+
C C51 1 0.70397438 0.28709156 0.88828112 1 0 -0.154953 0 3.727637 0 0 -0.17595 0 3.984849 0 0 -0.181502 0 4.005062 0 0 -0.092955 -0.171309 0 3.97013 0
|
| 100 |
+
C C52 1 0.20469712 0.84149563 0.10589243 1 0 -0.034247 0 3.699967 0 0 -0.057312 0 3.945007 0 0 -0.054726 0 3.962785 0 0 -0.074089 -0.059099 0 3.933112 0
|
| 101 |
+
C C53 1 0.79531061 0.15850580 0.89410215 1 0 -0.03431 0 3.700045 0 0 -0.057377 0 3.945115 0 0 -0.054788 0 3.962891 0 0 -0.074107 -0.059189 0 3.933229 0
|
| 102 |
+
C C54 1 0.25680921 0.94752509 0.11227582 1 0 -0.077687 0 3.768874 0 0 -0.051924 0 3.995785 0 0 -0.061302 0 4.018828 0 0 -0.020729 -0.045753 0 3.98038 0
|
| 103 |
+
C C55 1 0.74320005 0.05246746 0.88773098 1 0 -0.077632 0 3.768837 0 0 -0.051928 0 3.995796 0 0 -0.061309 0 4.018839 0 0 -0.020686 -0.04573 0 3.980354 0
|
| 104 |
+
C C56 1 0.40230714 0.92242835 0.12541972 1 0 -0.061666 0 3.762218 0 0 -0.084379 0 4.009492 0 0 -0.082584 0 4.029607 0 0 -0.083844 -0.085307 0 3.996067 0
|
| 105 |
+
C C57 1 0.59770107 0.07756423 0.87458629 1 0 -0.061616 0 3.762485 0 0 -0.084346 0 4.009769 0 0 -0.082553 0 4.029888 0 0 -0.08384 -0.085281 0 3.996332 0
|
| 106 |
+
C C58 1 0.49439620 0.79320117 0.13373334 1 0 -0.166549 0 3.755046 0 0 -0.184297 0 4.00604 0 0 -0.190075 0 4.026375 0 0 -0.094166 -0.181057 0 3.99322 0
|
| 107 |
+
C C59 1 0.50561289 0.20679151 0.86626898 1 0 -0.166542 0 3.755253 0 0 -0.184271 0 4.006281 0 0 -0.190057 0 4.026607 0 0 -0.094194 -0.181033 0 3.993457 0
|
| 108 |
+
C C60 1 0.15862166 0.08444344 0.10904033 1 0 0.618696 0 3.945744 0 0 0.571415 0 4.233259 0 0 0.606094 0 4.227831 0 0 0.187065 0.548037 0 4.235545 0
|
| 109 |
+
C C61 1 0.84138706 0.91554788 0.89097235 1 0 0.61868 0 3.945853 0 0 0.571457 0 4.23331 0 0 0.606141 0 4.227878 0 0 0.187202 0.548072 0 4.235586 0
|
| 110 |
+
C C62 1 0.86162334 0.28178879 0.39739067 1 0 0.38848 0 3.843974 0 0 0.313277 0 4.132246 0 0 0.34099 0 4.134241 0 0 0.165819 0.294852 0 4.130006 0
|
| 111 |
+
C C63 1 0.13837621 0.71821783 0.60261077 1 0 0.388456 0 3.844129 0 0 0.313241 0 4.132408 0 0 0.340962 0 4.134411 0 0 0.165795 0.294814 0 4.130168 0
|
| 112 |
+
C C64 1 0.66005328 0.32971296 0.52811090 1 0 -0.168641 0 3.683625 0 0 -0.268858 0 3.931068 0 0 -0.265381 0 3.942896 0 0 -0.131288 -0.27103 0 3.922979 0
|
| 113 |
+
C C65 1 0.33994289 0.67029395 0.47188191 1 0 -0.168795 0 3.683791 0 0 -0.269004 0 3.931236 0 0 -0.265519 0 3.943048 0 0 -0.131341 -0.271178 0 3.923148 0
|
| 114 |
+
C C66 1 0.76883392 0.08160459 0.54551596 1 0 -0.168445 0 3.629884 0 0 -0.266347 0 3.871507 0 0 -0.262264 0 3.880793 0 0 -0.137417 -0.268704 0 3.865075 0
|
| 115 |
+
C C67 1 0.23116470 0.91840535 0.45448161 1 0 -0.168354 0 3.629809 0 0 -0.266093 0 3.871416 0 0 -0.262009 0 3.880703 0 0 -0.137376 -0.268443 0 3.864984 0
|
| 116 |
+
N N68 1 0.73862159 0.40934483 0.11302973 1 0 -0.438197 0 3.237098 0 0 -0.369027 0 3.518299 0 0 -0.392406 0 3.536218 0 0 -0.354551 -0.353563 0 3.505923 0
|
| 117 |
+
N N69 1 0.26138196 0.59064573 0.88697403 1 0 -0.438226 0 3.236964 0 0 -0.369056 0 3.518245 0 0 -0.392433 0 3.536165 0 0 -0.354598 -0.353591 0 3.505869 0
|
| 118 |
+
N N70 1 0.53551125 0.55741320 0.13240876 1 0 -0.144403 0 3.512814 0 0 -0.06205 0 3.731762 0 0 -0.079004 0 3.754155 0 0 -0.220437 -0.050876 0 3.716455 0
|
| 119 |
+
N N71 1 0.46448747 0.44258396 0.86758939 1 0 -0.14438 0 3.513094 0 0 -0.062035 0 3.732009 0 0 -0.078993 0 3.754397 0 0 -0.220466 -0.050861 0 3.716702 0
|
| 120 |
+
N N72 1 0.76997076 0.23231997 0.48929861 1 0 -0.085867 0 3.498114 0 0 0.020851 0 3.728077 0 0 0.000515 0 3.7537 0 0 -0.280289 0.034597 0 3.710107 0
|
| 121 |
+
N N73 1 0.23002761 0.76768680 0.51069846 1 0 -0.085781 0 3.498197 0 0 0.020897 0 3.728136 0 0 0.000563 0 3.753757 0 0 -0.280222 0.034645 0 3.710163 0
|
| 122 |
+
Cl Cl74 1 0.02212793 0.53458116 0.15014094 1 0 -0.587629 0 0.923354 0 0 -0.525404 0 1.180125 0 0 -0.543856 0 1.157129 0 0 -0.310695 -0.512456 0 1.195571 0
|
| 123 |
+
Cl Cl75 1 0.97787067 0.46541358 0.84986706 1 0 -0.587622 0 0.923365 0 0 -0.525389 0 1.180132 0 0 -0.543844 0 1.157139 0 0 -0.310679 -0.512436 0 1.195568 0
|
| 124 |
+
O O76 1 0.02661970 0.09747077 0.11372567 1 0 -0.61255 0 1.936677 0 0 -0.553076 0 2.168514 0 0 -0.581086 0 2.159143 0 0 -0.328003 -0.533533 0 2.174137 0
|
| 125 |
+
O O77 1 0.97338710 0.90252722 0.88627748 1 0 -0.612535 0 1.936742 0 0 -0.553071 0 2.168543 0 0 -0.581077 0 2.159174 0 0 -0.328068 -0.533526 0 2.174162 0
|
| 126 |
+
O O78 1 0.21090968 0.18303435 0.10523785 1 0 -0.643039 0 1.970982 0 0 -0.583298 0 2.214579 0 0 -0.61277 0 2.207106 0 0 -0.334416 -0.562452 0 2.219588 0
|
| 127 |
+
O O79 1 0.78909917 0.81695350 0.89478419 1 0 -0.643097 0 1.971029 0 0 -0.58335 0 2.214578 0 0 -0.612828 0 2.207108 0 0 -0.334509 -0.562506 0 2.219586 0
|
| 128 |
+
O O80 1 0.95353671 0.20622957 0.35306695 1 0 -0.533145 0 2.052126 0 0 -0.475034 0 2.299155 0 0 -0.49979 0 2.29254 0 0 -0.311104 -0.457625 0 2.302911 0
|
| 129 |
+
O O81 1 0.04646039 0.79377489 0.64693651 1 0 -0.533142 0 2.052177 0 0 -0.47504 0 2.299223 0 0 -0.49979 0 2.292606 0 0 -0.311061 -0.457628 0 2.302979 0
|
qmof_database/relaxed_structures/qmof-0ceea80.cif
ADDED
|
@@ -0,0 +1,147 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ScH6(C2O)6
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.85370620
|
| 5 |
+
_cell_length_b 11.35934755
|
| 6 |
+
_cell_length_c 17.84612609
|
| 7 |
+
_cell_angle_alpha 84.45464935
|
| 8 |
+
_cell_angle_beta 75.63090858
|
| 9 |
+
_cell_angle_gamma 67.06402269
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ScH6(C2O)6
|
| 12 |
+
_chemical_formula_sum 'Sc4 H24 C48 O24'
|
| 13 |
+
_cell_volume 1601.22072888
|
| 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 |
+
Sc Sc0 1 0.86379854 0.24996123 0.77234757 1 0 2.042235 0 1.681066 0 0 1.932175 0 2.136141 0 0 2.051271 0 2.011663 0 0 1.265326 1.847386 0 2.219286 0
|
| 49 |
+
Sc Sc1 1 0.38612118 0.24994999 0.72762476 1 0 2.040287 0 1.682895 0 0 1.930804 0 2.136977 0 0 2.049657 0 2.012973 0 0 1.264844 1.845668 0 2.220859 0
|
| 50 |
+
Sc Sc2 1 0.13620149 0.75003845 0.22765186 1 0 2.04214 0 1.681287 0 0 1.93206 0 2.136393 0 0 2.05116 0 2.011895 0 0 1.265274 1.847296 0 2.219483 0
|
| 51 |
+
Sc Sc3 1 0.61388027 0.75004778 0.27237537 1 0 2.040277 0 1.682851 0 0 1.93082 0 2.136876 0 0 2.049673 0 2.012875 0 0 1.264869 1.845666 0 2.220786 0
|
| 52 |
+
H H4 1 0.75549281 0.05116875 0.98322057 1 0 0.112483 0 0.92834 0 0 0.122979 0 0.982847 0 0 0.126965 0 0.980226 0 0 0.113962 0.120101 0 0.984781 0
|
| 53 |
+
H H5 1 0.28993240 0.44884514 0.51668960 1 0 0.11202 0 0.930286 0 0 0.122789 0 0.984269 0 0 0.126741 0 0.981694 0 0 0.113967 0.119963 0 0.986155 0
|
| 54 |
+
H H6 1 0.69338910 0.05108778 0.51671744 1 0 0.112754 0 0.928448 0 0 0.123338 0 0.982714 0 0 0.127294 0 0.980117 0 0 0.114128 0.120499 0 0.984637 0
|
| 55 |
+
H H7 1 0.76122210 0.44884599 0.98333023 1 0 0.112565 0 0.92933 0 0 0.12295 0 0.983713 0 0 0.127025 0 0.980997 0 0 0.113823 0.120052 0 0.985683 0
|
| 56 |
+
H H8 1 0.24450594 0.94882901 0.01678109 1 0 0.112453 0 0.92836 0 0 0.122947 0 0.982876 0 0 0.126933 0 0.980254 0 0 0.113943 0.12007 0 0.98481 0
|
| 57 |
+
H H9 1 0.71006919 0.55115645 0.48331081 1 0 0.112026 0 0.930269 0 0 0.122794 0 0.984256 0 0 0.126746 0 0.981681 0 0 0.113983 0.119968 0 0.986142 0
|
| 58 |
+
H H10 1 0.30660932 0.94891381 0.48328381 1 0 0.112724 0 0.928532 0 0 0.123303 0 0.982795 0 0 0.12726 0 0.980196 0 0 0.114099 0.120464 0 0.984718 0
|
| 59 |
+
H H11 1 0.23877802 0.55115465 0.01666864 1 0 0.112547 0 0.929386 0 0 0.122977 0 0.983721 0 0 0.127054 0 0.981003 0 0 0.11383 0.120078 0 0.985695 0
|
| 60 |
+
H H12 1 0.33074311 0.07020034 0.90002720 1 0 0.106766 0 0.943851 0 0 0.115851 0 1.002798 0 0 0.118991 0 1.001429 0 0 0.111202 0.113537 0 1.003929 0
|
| 61 |
+
H H13 1 0.80100252 0.42981094 0.60006017 1 0 0.10771 0 0.943668 0 0 0.116289 0 1.002997 0 0 0.119516 0 1.001531 0 0 0.111379 0.113927 0 1.004192 0
|
| 62 |
+
H H14 1 0.09892077 0.07023331 0.60004610 1 0 0.107241 0 0.943806 0 0 0.116136 0 1.002823 0 0 0.119343 0 1.00136 0 0 0.111513 0.113782 0 1.004006 0
|
| 63 |
+
H H15 1 0.26919707 0.42980457 0.89992005 1 0 0.106603 0 0.94459 0 0 0.115723 0 1.003447 0 0 0.118868 0 1.002085 0 0 0.111339 0.113405 0 1.004587 0
|
| 64 |
+
H H16 1 0.66925412 0.92979934 0.09997503 1 0 0.10677 0 0.943797 0 0 0.115848 0 1.00276 0 0 0.118988 0 1.001389 0 0 0.111186 0.113535 0 1.00389 0
|
| 65 |
+
H H17 1 0.19899756 0.57019161 0.39994011 1 0 0.107796 0 0.943678 0 0 0.116388 0 1.002963 0 0 0.119617 0 1.001496 0 0 0.111426 0.114003 0 1.004187 0
|
| 66 |
+
H H18 1 0.90107914 0.92976828 0.39995600 1 0 0.107244 0 0.943875 0 0 0.116178 0 1.002837 0 0 0.119386 0 1.001372 0 0 0.111526 0.11382 0 1.004022 0
|
| 67 |
+
H H19 1 0.73080565 0.57019607 0.10007854 1 0 0.106635 0 0.944565 0 0 0.115749 0 1.003426 0 0 0.118895 0 1.002064 0 0 0.11135 0.113431 0 1.004567 0
|
| 68 |
+
H H20 1 0.07120080 0.86999876 0.75214285 1 0 0.109575 0 0.931813 0 0 0.119588 0 0.987085 0 0 0.123357 0 0.984924 0 0 0.112168 0.116701 0 0.988897 0
|
| 69 |
+
H H21 1 0.19338419 0.62989704 0.74784344 1 0 0.109216 0 0.931379 0 0 0.119377 0 0.986594 0 0 0.12307 0 0.984517 0 0 0.11215 0.11634 0 0.988646 0
|
| 70 |
+
H H22 1 0.55865980 0.86994146 0.74787278 1 0 0.109843 0 0.930506 0 0 0.119596 0 0.986157 0 0 0.123294 0 0.98408 0 0 0.112333 0.116564 0 0.9882 0
|
| 71 |
+
H H23 1 0.67650954 0.62985947 0.75219482 1 0 0.109746 0 0.931673 0 0 0.119948 0 0.986908 0 0 0.123617 0 0.984857 0 0 0.112339 0.117117 0 0.988656 0
|
| 72 |
+
H H24 1 0.92879756 0.13000092 0.24785826 1 0 0.109632 0 0.931777 0 0 0.119614 0 0.987075 0 0 0.123383 0 0.984915 0 0 0.112177 0.116729 0 0.988888 0
|
| 73 |
+
H H25 1 0.80661463 0.37010264 0.25215838 1 0 0.109213 0 0.931377 0 0 0.119379 0 0.986591 0 0 0.123073 0 0.984513 0 0 0.112152 0.116344 0 0.988641 0
|
| 74 |
+
H H26 1 0.44133811 0.13005726 0.25212692 1 0 0.109885 0 0.930406 0 0 0.119636 0 0.986061 0 0 0.123334 0 0.983984 0 0 0.112374 0.116603 0 0.988104 0
|
| 75 |
+
H H27 1 0.32348621 0.37014021 0.24780656 1 0 0.109732 0 0.931707 0 0 0.119947 0 0.98693 0 0 0.123613 0 0.984881 0 0 0.112354 0.117117 0 0.988678 0
|
| 76 |
+
C C28 1 0.59924041 0.13905440 0.86537694 1 0 0.732046 0 3.834634 0 0 0.691516 0 4.117977 0 0 0.731616 0 4.105876 0 0 0.25459 0.66384 0 4.125613 0
|
| 77 |
+
C C29 1 0.10372266 0.36095666 0.63459766 1 0 0.732463 0 3.832406 0 0 0.69226 0 4.114896 0 0 0.732347 0 4.102755 0 0 0.255375 0.66457 0 4.122684 0
|
| 78 |
+
C C30 1 0.76157855 0.13902084 0.63461922 1 0 0.731144 0 3.836493 0 0 0.690224 0 4.120497 0 0 0.730336 0 4.108401 0 0 0.254651 0.66253 0 4.128224 0
|
| 79 |
+
C C31 1 0.03524341 0.36093409 0.86539188 1 0 0.730695 0 3.835173 0 0 0.689313 0 4.119142 0 0 0.729428 0 4.107034 0 0 0.253585 0.661626 0 4.126798 0
|
| 80 |
+
C C32 1 0.40076087 0.86094241 0.13462501 1 0 0.732107 0 3.834426 0 0 0.691395 0 4.11799 0 0 0.731494 0 4.105894 0 0 0.254583 0.663716 0 4.125629 0
|
| 81 |
+
C C33 1 0.89627482 0.63904589 0.36540288 1 0 0.732273 0 3.832449 0 0 0.692073 0 4.114927 0 0 0.732165 0 4.102771 0 0 0.255312 0.664383 0 4.122714 0
|
| 82 |
+
C C34 1 0.23842230 0.86097980 0.36538358 1 0 0.731003 0 3.836828 0 0 0.690115 0 4.12084 0 0 0.730227 0 4.108746 0 0 0.25462 0.662419 0 4.128568 0
|
| 83 |
+
C C35 1 0.96475102 0.63906750 0.13460754 1 0 0.730833 0 3.835208 0 0 0.689316 0 4.119303 0 0 0.729442 0 4.107188 0 0 0.25358 0.661615 0 4.126964 0
|
| 84 |
+
C C36 1 0.54797275 0.06739693 0.93507127 1 0 -0.06601 0 3.745011 0 0 -0.046266 0 3.975493 0 0 -0.05383 0 3.996974 0 0 -0.009843 -0.041246 0 3.960953 0
|
| 85 |
+
C C37 1 0.05046104 0.43264922 0.56492724 1 0 -0.064104 0 3.743966 0 0 -0.044709 0 3.974535 0 0 -0.052155 0 3.995899 0 0 -0.010248 -0.039744 0 3.960161 0
|
| 86 |
+
C C38 1 0.88457127 0.06735274 0.56495196 1 0 -0.062367 0 3.742518 0 0 -0.043191 0 3.973634 0 0 -0.050643 0 3.994989 0 0 -0.009601 -0.038211 0 3.95924 0
|
| 87 |
+
C C39 1 0.01687006 0.43262446 0.93506456 1 0 -0.065825 0 3.743939 0 0 -0.044739 0 3.972799 0 0 -0.052242 0 3.99422 0 0 -0.009203 -0.039779 0 3.95835 0
|
| 88 |
+
C C40 1 0.45202291 0.93260179 0.06493067 1 0 -0.066085 0 3.745068 0 0 -0.046184 0 3.975421 0 0 -0.053749 0 3.996902 0 0 -0.009845 -0.041165 0 3.960884 0
|
| 89 |
+
C C41 1 0.94954006 0.56735333 0.43507318 1 0 -0.064005 0 3.743956 0 0 -0.044611 0 3.974515 0 0 -0.052046 0 3.995861 0 0 -0.010225 -0.039647 0 3.960135 0
|
| 90 |
+
C C42 1 0.11542400 0.93264790 0.43504942 1 0 -0.062174 0 3.742396 0 0 -0.043103 0 3.973622 0 0 -0.050557 0 3.994977 0 0 -0.009553 -0.038124 0 3.959227 0
|
| 91 |
+
C C43 1 0.98313213 0.56737427 0.06493319 1 0 -0.065853 0 3.744079 0 0 -0.0446 0 3.972791 0 0 -0.052126 0 3.994243 0 0 -0.009183 -0.039598 0 3.958287 0
|
| 92 |
+
C C44 1 0.64399244 0.02824544 0.99123672 1 0 -0.062613 0 3.728507 0 0 -0.086019 0 3.975675 0 0 -0.086852 0 3.995641 0 0 -0.0752 -0.085254 0 3.961901 0
|
| 93 |
+
C C45 1 0.16349577 0.47176782 0.50870643 1 0 -0.064099 0 3.730353 0 0 -0.087646 0 3.97761 0 0 -0.088501 0 3.997549 0 0 -0.075702 -0.086934 0 3.963893 0
|
| 94 |
+
C C46 1 0.82780619 0.02817448 0.50873940 1 0 -0.065831 0 3.728069 0 0 -0.089048 0 3.975509 0 0 -0.089912 0 3.995464 0 0 -0.076199 -0.088335 0 3.961788 0
|
| 95 |
+
C C47 1 0.86474225 0.47176566 0.99130958 1 0 -0.06309 0 3.72841 0 0 -0.08682 0 3.975395 0 0 -0.087754 0 3.995329 0 0 -0.07532 -0.086013 0 3.96169 0
|
| 96 |
+
C C48 1 0.35600591 0.97175424 0.00876439 1 0 -0.062625 0 3.728502 0 0 -0.086058 0 3.975632 0 0 -0.086887 0 3.995594 0 0 -0.075217 -0.085294 0 3.961859 0
|
| 97 |
+
C C49 1 0.83650580 0.52823473 0.49129469 1 0 -0.064104 0 3.730359 0 0 -0.087651 0 3.977613 0 0 -0.08851 0 3.997549 0 0 -0.075692 -0.086941 0 3.963906 0
|
| 98 |
+
C C50 1 0.17219533 0.97182520 0.49126087 1 0 -0.065844 0 3.728092 0 0 -0.089015 0 3.97553 0 0 -0.089878 0 3.995485 0 0 -0.076187 -0.088301 0 3.96181 0
|
| 99 |
+
C C51 1 0.13525935 0.52823497 0.00869013 1 0 -0.063057 0 3.728489 0 0 -0.086886 0 3.975453 0 0 -0.087814 0 3.995394 0 0 -0.075309 -0.08609 0 3.961734 0
|
| 100 |
+
C C52 1 0.40388689 0.03887964 0.94413551 1 0 -0.064291 0 3.725988 0 0 -0.088014 0 3.976821 0 0 -0.089042 0 3.997789 0 0 -0.077004 -0.087146 0 3.962434 0
|
| 101 |
+
C C53 1 0.88689601 0.46114831 0.55591935 1 0 -0.064665 0 3.72586 0 0 -0.087928 0 3.976429 0 0 -0.089081 0 3.997349 0 0 -0.076478 -0.087015 0 3.962179 0
|
| 102 |
+
C C54 1 0.05716126 0.03889154 0.55591025 1 0 -0.064475 0 3.725869 0 0 -0.087841 0 3.976523 0 0 -0.088971 0 3.997455 0 0 -0.07679 -0.086931 0 3.962244 0
|
| 103 |
+
C C55 1 0.15195094 0.46113252 0.94406109 1 0 -0.06405 0 3.725993 0 0 -0.088225 0 3.976542 0 0 -0.089283 0 3.997543 0 0 -0.077585 -0.087339 0 3.962169 0
|
| 104 |
+
C C56 1 0.59611044 0.96112003 0.05586546 1 0 -0.06438 0 3.72606 0 0 -0.088118 0 3.976832 0 0 -0.089145 0 3.997802 0 0 -0.07707 -0.08725 0 3.962446 0
|
| 105 |
+
C C57 1 0.11310462 0.53885519 0.44408107 1 0 -0.064769 0 3.725917 0 0 -0.088038 0 3.976467 0 0 -0.089196 0 3.997382 0 0 -0.076512 -0.087105 0 3.962224 0
|
| 106 |
+
C C58 1 0.94283868 0.96110814 0.44409044 1 0 -0.064496 0 3.725928 0 0 -0.087856 0 3.9766 0 0 -0.088984 0 3.997528 0 0 -0.076787 -0.086941 0 3.962319 0
|
| 107 |
+
C C59 1 0.84805327 0.53886716 0.05593765 1 0 -0.064056 0 3.72611 0 0 -0.088271 0 3.976588 0 0 -0.089324 0 3.997597 0 0 -0.077564 -0.087398 0 3.962202 0
|
| 108 |
+
C C60 1 0.23698966 0.02603392 0.74995879 1 0 0.728808 0 3.843159 0 0 0.686998 0 4.132034 0 0 0.726991 0 4.119369 0 0 0.251585 0.659429 0 4.140221 0
|
| 109 |
+
C C61 1 0.51297713 0.47383006 0.74996780 1 0 0.730098 0 3.841554 0 0 0.687584 0 4.131652 0 0 0.727586 0 4.11893 0 0 0.252032 0.660065 0 4.1398 0
|
| 110 |
+
C C62 1 0.76300792 0.97396767 0.25003979 1 0 0.728896 0 3.842981 0 0 0.686961 0 4.132047 0 0 0.72697 0 4.119359 0 0 0.251571 0.659407 0 4.140215 0
|
| 111 |
+
C C63 1 0.48702616 0.52616962 0.25002953 1 0 0.730223 0 3.841445 0 0 0.687751 0 4.131462 0 0 0.727752 0 4.118736 0 0 0.252089 0.660236 0 4.13961 0
|
| 112 |
+
C C64 1 0.30827135 0.88327488 0.75000822 1 0 -0.0619 0 3.743067 0 0 -0.04286 0 3.974352 0 0 -0.050231 0 3.995944 0 0 -0.010488 -0.038538 0 3.960665 0
|
| 113 |
+
C C65 1 0.44159935 0.61655819 0.75002409 1 0 -0.062065 0 3.74118 0 0 -0.043044 0 3.973152 0 0 -0.050377 0 3.994614 0 0 -0.01037 -0.038782 0 3.95955 0
|
| 114 |
+
C C66 1 0.69173272 0.11672193 0.24999093 1 0 -0.061972 0 3.743138 0 0 -0.042892 0 3.974454 0 0 -0.050271 0 3.996041 0 0 -0.010514 -0.038576 0 3.960765 0
|
| 115 |
+
C C67 1 0.55839545 0.38344244 0.24997659 1 0 -0.062113 0 3.741323 0 0 -0.043102 0 3.973295 0 0 -0.050434 0 3.994755 0 0 -0.010382 -0.038846 0 3.959695 0
|
| 116 |
+
C C68 1 0.20405229 0.81636311 0.75089172 1 0 -0.066463 0 3.73297 0 0 -0.089658 0 3.981562 0 0 -0.090767 0 4.001989 0 0 -0.076982 -0.088954 0 3.96827 0
|
| 117 |
+
C C69 1 0.27135192 0.68350841 0.74914911 1 0 -0.06503 0 3.729455 0 0 -0.088123 0 3.978183 0 0 -0.089169 0 3.998617 0 0 -0.076761 -0.087453 0 3.965193 0
|
| 118 |
+
C C70 1 0.47939527 0.81633219 0.74917027 1 0 -0.066094 0 3.730523 0 0 -0.088957 0 3.979356 0 0 -0.090011 0 3.999789 0 0 -0.077257 -0.0883 0 3.966365 0
|
| 119 |
+
C C71 1 0.54492073 0.68348347 0.75092036 1 0 -0.066372 0 3.732275 0 0 -0.089672 0 3.980978 0 0 -0.090701 0 4.001395 0 0 -0.077121 -0.089001 0 3.967666 0
|
| 120 |
+
C C72 1 0.79594657 0.18363370 0.24910798 1 0 -0.066502 0 3.73302 0 0 -0.089665 0 3.981613 0 0 -0.09077 0 4.002037 0 0 -0.076978 -0.088963 0 3.968321 0
|
| 121 |
+
C C73 1 0.72864643 0.31649127 0.25085200 1 0 -0.065001 0 3.729432 0 0 -0.088108 0 3.978166 0 0 -0.089156 0 3.998601 0 0 -0.07674 -0.087435 0 3.965174 0
|
| 122 |
+
C C74 1 0.52060635 0.18366749 0.25082874 1 0 -0.066083 0 3.730348 0 0 -0.088942 0 3.979185 0 0 -0.089995 0 3.999617 0 0 -0.07725 -0.088283 0 3.966191 0
|
| 123 |
+
C C75 1 0.45507770 0.31651717 0.24908019 1 0 -0.066369 0 3.732416 0 0 -0.089685 0 3.981139 0 0 -0.090713 0 4.001555 0 0 -0.077142 -0.089014 0 3.967825 0
|
| 124 |
+
O O76 1 0.72630678 0.16816272 0.86067065 1 0 -0.691362 0 1.985812 0 0 -0.648675 0 2.232217 0 0 -0.685853 0 2.216538 0 0 -0.36033 -0.622474 0 2.242247 0
|
| 125 |
+
O O77 1 0.25520200 0.33181660 0.63929425 1 0 -0.69155 0 1.986194 0 0 -0.648942 0 2.232137 0 0 -0.686073 0 2.216399 0 0 -0.360074 -0.622607 0 2.242165 0
|
| 126 |
+
O O78 1 0.60541937 0.16816348 0.63928570 1 0 -0.691232 0 1.986453 0 0 -0.64829 0 2.23265 0 0 -0.685435 0 2.216979 0 0 -0.360217 -0.62195 0 2.242624 0
|
| 127 |
+
O O79 1 0.91291545 0.33177141 0.86070933 1 0 -0.691132 0 1.986059 0 0 -0.648047 0 2.23235 0 0 -0.685232 0 2.216663 0 0 -0.360363 -0.621843 0 2.242393 0
|
| 128 |
+
O O80 1 0.27368908 0.83183601 0.13932877 1 0 -0.691308 0 1.985591 0 0 -0.648579 0 2.232087 0 0 -0.685756 0 2.216411 0 0 -0.360317 -0.622379 0 2.242115 0
|
| 129 |
+
O O81 1 0.74480425 0.66818403 0.36070547 1 0 -0.691473 0 1.986428 0 0 -0.648859 0 2.232351 0 0 -0.685991 0 2.21661 0 0 -0.360041 -0.62252 0 2.242377 0
|
| 130 |
+
O O82 1 0.39457798 0.83183525 0.36071456 1 0 -0.691228 0 1.986716 0 0 -0.648288 0 2.232898 0 0 -0.685432 0 2.217227 0 0 -0.360215 -0.621945 0 2.242874 0
|
| 131 |
+
O O83 1 0.08708385 0.66823400 0.13928912 1 0 -0.691236 0 1.98603 0 0 -0.648089 0 2.232359 0 0 -0.68528 0 2.216668 0 0 -0.360365 -0.621888 0 2.242409 0
|
| 132 |
+
O O84 1 0.51362350 0.16695717 0.81400997 1 0 -0.744963 0 2.0935 0 0 -0.701877 0 2.361114 0 0 -0.742563 0 2.347897 0 0 -0.37721 -0.672693 0 2.369217 0
|
| 133 |
+
O O85 1 0.99463161 0.33305512 0.68598460 1 0 -0.745947 0 2.091764 0 0 -0.702758 0 2.35928 0 0 -0.743543 0 2.346096 0 0 -0.378146 -0.673866 0 2.367479 0
|
| 134 |
+
O O86 1 0.81922974 0.16690853 0.68601940 1 0 -0.745305 0 2.09518 0 0 -0.701731 0 2.362831 0 0 -0.742509 0 2.349656 0 0 -0.377589 -0.672836 0 2.370999 0
|
| 135 |
+
O O87 1 0.17223706 0.33304405 0.81399702 1 0 -0.743706 0 2.093194 0 0 -0.700412 0 2.361051 0 0 -0.741132 0 2.347905 0 0 -0.376136 -0.671194 0 2.369098 0
|
| 136 |
+
O O88 1 0.48637481 0.83303869 0.18598959 1 0 -0.744932 0 2.093573 0 0 -0.701799 0 2.361257 0 0 -0.742486 0 2.348042 0 0 -0.37719 -0.672614 0 2.369365 0
|
| 137 |
+
O O89 1 0.00537576 0.66694551 0.31401400 1 0 -0.745858 0 2.091592 0 0 -0.70267 0 2.359103 0 0 -0.743462 0 2.345918 0 0 -0.378125 -0.673775 0 2.367292 0
|
| 138 |
+
O O90 1 0.18076807 0.83309019 0.31398156 1 0 -0.745246 0 2.09514 0 0 -0.701666 0 2.362767 0 0 -0.74245 0 2.349594 0 0 -0.377563 -0.672776 0 2.370935 0
|
| 139 |
+
O O91 1 0.82776511 0.66695563 0.18600143 1 0 -0.743694 0 2.09337 0 0 -0.700384 0 2.361282 0 0 -0.741104 0 2.34813 0 0 -0.376105 -0.671165 0 2.369341 0
|
| 140 |
+
O O92 1 0.07809272 0.08258272 0.77228525 1 0 -0.72059 0 2.036088 0 0 -0.678808 0 2.29559 0 0 -0.717244 0 2.280375 0 0 -0.368775 -0.651402 0 2.305143 0
|
| 141 |
+
O O93 1 0.43289630 0.41739627 0.72758713 1 0 -0.719221 0 2.037069 0 0 -0.677173 0 2.29643 0 0 -0.71549 0 2.281209 0 0 -0.36794 -0.649942 0 2.30628 0
|
| 142 |
+
O O94 1 0.33947651 0.08245878 0.72760784 1 0 -0.718654 0 2.036837 0 0 -0.676852 0 2.295843 0 0 -0.715172 0 2.280666 0 0 -0.367974 -0.649605 0 2.305694 0
|
| 143 |
+
O O95 1 0.64950632 0.41727967 0.77231180 1 0 -0.721315 0 2.035188 0 0 -0.679156 0 2.294898 0 0 -0.717594 0 2.279637 0 0 -0.369433 -0.651761 0 2.304447 0
|
| 144 |
+
O O96 1 0.92190960 0.91741982 0.22771278 1 0 -0.720628 0 2.035956 0 0 -0.67879 0 2.295506 0 0 -0.717232 0 2.280284 0 0 -0.368777 -0.651391 0 2.305052 0
|
| 145 |
+
O O97 1 0.56710094 0.58260341 0.27240808 1 0 -0.719284 0 2.037086 0 0 -0.677249 0 2.296419 0 0 -0.715564 0 2.281197 0 0 -0.367996 -0.650018 0 2.306272 0
|
| 146 |
+
O O98 1 0.66053593 0.91753803 0.27238992 1 0 -0.718662 0 2.036844 0 0 -0.676841 0 2.295927 0 0 -0.715164 0 2.28074 0 0 -0.367977 -0.649598 0 2.305775 0
|
| 147 |
+
O O99 1 0.35049225 0.58271810 0.22768537 1 0 -0.721346 0 2.035042 0 0 -0.679209 0 2.294733 0 0 -0.717643 0 2.279468 0 0 -0.369429 -0.651816 0 2.304281 0
|
qmof_database/relaxed_structures/qmof-0ec4fb0.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_K2H4C3N2O7
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 5.37580917
|
| 5 |
+
_cell_length_b 11.91572300
|
| 6 |
+
_cell_length_c 13.12904103
|
| 7 |
+
_cell_angle_alpha 89.99897605
|
| 8 |
+
_cell_angle_beta 90.00062401
|
| 9 |
+
_cell_angle_gamma 89.99808408
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural K2H4C3N2O7
|
| 12 |
+
_chemical_formula_sum 'K8 H16 C12 N8 O28'
|
| 13 |
+
_cell_volume 841.00242503
|
| 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 0.55235095 0.89489259 0.78813594 1 0 0.917557 0 0.479524 0 0 0.85792 0 0.680521 0 0 0.873106 0 0.657681 0 0 0.831038 0.846661 0 0.696706 0
|
| 49 |
+
K K1 1 0.94765311 0.10514327 0.28814093 1 0 0.917556 0 0.47954 0 0 0.857902 0 0.680554 0 0 0.873073 0 0.657745 0 0 0.831042 0.846644 0 0.696731 0
|
| 50 |
+
K K2 1 0.44764934 0.39488873 0.71184722 1 0 0.917559 0 0.479515 0 0 0.85794 0 0.680494 0 0 0.873058 0 0.657775 0 0 0.83105 0.846684 0 0.696671 0
|
| 51 |
+
K K3 1 0.05236130 0.60512551 0.21186394 1 0 0.917529 0 0.479552 0 0 0.857933 0 0.680466 0 0 0.873058 0 0.657743 0 0 0.83109 0.846678 0 0.696638 0
|
| 52 |
+
K K4 1 0.94800009 0.13574077 0.78582419 1 0 0.921262 0 0.460935 0 0 0.871104 0 0.644522 0 0 0.886332 0 0.62147 0 0 0.773838 0.859718 0 0.661055 0
|
| 53 |
+
K K5 1 0.55202622 0.86425831 0.28583543 1 0 0.921276 0 0.460942 0 0 0.871118 0 0.644491 0 0 0.886343 0 0.621441 0 0 0.773842 0.859732 0 0.661024 0
|
| 54 |
+
K K6 1 0.05199218 0.63575643 0.71419492 1 0 0.921268 0 0.460908 0 0 0.871131 0 0.644474 0 0 0.88636 0 0.621422 0 0 0.77379 0.85975 0 0.661007 0
|
| 55 |
+
K K7 1 0.44801481 0.36424759 0.21417614 1 0 0.921225 0 0.460943 0 0 0.871051 0 0.64458 0 0 0.886282 0 0.621531 0 0 0.773848 0.859663 0 0.661114 0
|
| 56 |
+
H H8 1 0.75089264 0.30984755 0.94062823 1 0 0.408577 0 0.907362 0 0 0.381568 0 0.96689 0 0 0.392043 0 0.951486 0 0 0.28236 0.374152 0 0.977795 0
|
| 57 |
+
H H9 1 0.74910169 0.69014756 0.44063511 1 0 0.408614 0 0.90731 0 0 0.381561 0 0.966906 0 0 0.392039 0 0.951499 0 0 0.282346 0.374146 0 0.977806 0
|
| 58 |
+
H H10 1 0.24911040 0.80983835 0.55936313 1 0 0.408609 0 0.90729 0 0 0.381541 0 0.966886 0 0 0.392017 0 0.951479 0 0 0.282374 0.374127 0 0.977785 0
|
| 59 |
+
H H11 1 0.25089137 0.19015622 0.05935851 1 0 0.408616 0 0.907262 0 0 0.381548 0 0.966873 0 0 0.392025 0 0.951467 0 0 0.282361 0.374132 0 0.977777 0
|
| 60 |
+
H H12 1 0.89072253 0.38563176 0.86557576 1 0 0.416896 0 0.891255 0 0 0.388179 0 0.952856 0 0 0.399481 0 0.936251 0 0 0.284841 0.380189 0 0.964577 0
|
| 61 |
+
H H13 1 0.60928973 0.61436729 0.36556772 1 0 0.416867 0 0.891295 0 0 0.388085 0 0.952986 0 0 0.399388 0 0.936381 0 0 0.28478 0.38009 0 0.964715 0
|
| 62 |
+
H H14 1 0.10930678 0.88562614 0.63441407 1 0 0.416882 0 0.891309 0 0 0.388051 0 0.953051 0 0 0.399351 0 0.936454 0 0 0.284719 0.380058 0 0.964781 0
|
| 63 |
+
H H15 1 0.39071241 0.11436533 0.13441220 1 0 0.416916 0 0.891247 0 0 0.38807 0 0.95304 0 0 0.399372 0 0.936437 0 0 0.284742 0.380076 0 0.964765 0
|
| 64 |
+
H H16 1 0.43502102 0.13964993 0.93690450 1 0 0.423647 0 0.883239 0 0 0.393559 0 0.945245 0 0 0.404993 0 0.928719 0 0 0.294847 0.3855 0 0.956886 0
|
| 65 |
+
H H17 1 0.06496001 0.86034076 0.43691189 1 0 0.423761 0 0.883076 0 0 0.393621 0 0.945183 0 0 0.405055 0 0.928656 0 0 0.294861 0.385558 0 0.956832 0
|
| 66 |
+
H H18 1 0.56498566 0.63964286 0.56308118 1 0 0.423909 0 0.882931 0 0 0.393793 0 0.944992 0 0 0.405226 0 0.928466 0 0 0.294949 0.38573 0 0.956642 0
|
| 67 |
+
H H19 1 0.93501081 0.36035110 0.06308817 1 0 0.423643 0 0.883228 0 0 0.393536 0 0.945273 0 0 0.404972 0 0.928744 0 0 0.29482 0.385472 0 0.956924 0
|
| 68 |
+
H H20 1 0.38105835 0.26706313 0.91448440 1 0 0.414674 0 0.861021 0 0 0.391859 0 0.927661 0 0 0.40002 0 0.915557 0 0 0.31136 0.38604 0 0.935496 0
|
| 69 |
+
H H21 1 0.11891077 0.73293654 0.41448942 1 0 0.414574 0 0.861216 0 0 0.391762 0 0.92781 0 0 0.399921 0 0.915709 0 0 0.311321 0.385946 0 0.935664 0
|
| 70 |
+
H H22 1 0.61893680 0.76704592 0.58550611 1 0 0.414564 0 0.861102 0 0 0.391796 0 0.927702 0 0 0.399951 0 0.915607 0 0 0.311344 0.385985 0 0.935447 0
|
| 71 |
+
H H23 1 0.88106973 0.23293569 0.08549896 1 0 0.414532 0 0.861226 0 0 0.391748 0 0.927798 0 0 0.399907 0 0.915698 0 0 0.311319 0.385935 0 0.935601 0
|
| 72 |
+
C C24 1 0.54394173 0.06656240 0.53334058 1 0 -0.27127 0 3.626025 0 0 -0.284928 0 3.901663 0 0 -0.301194 0 3.913886 0 0 0.0528 -0.274766 0 3.894015 0
|
| 73 |
+
C C25 1 0.95605746 0.93344603 0.03334614 1 0 -0.27108 0 3.62572 0 0 -0.284687 0 3.901322 0 0 -0.300942 0 3.913521 0 0 0.052907 -0.274522 0 3.893678 0
|
| 74 |
+
C C26 1 0.45606069 0.56654707 0.96667791 1 0 -0.271278 0 3.626318 0 0 -0.284846 0 3.901891 0 0 -0.301101 0 3.914093 0 0 0.052876 -0.274697 0 3.894265 0
|
| 75 |
+
C C27 1 0.04393436 0.43344677 0.46665234 1 0 -0.27079 0 3.625817 0 0 -0.284438 0 3.901399 0 0 -0.300688 0 3.913603 0 0 0.053061 -0.274305 0 3.89378 0
|
| 76 |
+
C C28 1 0.42630010 0.11800555 0.61706751 1 0 0.514959 0 3.963682 0 0 0.462874 0 4.276904 0 0 0.496187 0 4.271035 0 0 0.185257 0.440558 0 4.280409 0
|
| 77 |
+
C C29 1 0.07370362 0.88201808 0.11707536 1 0 0.514764 0 3.964031 0 0 0.462667 0 4.277309 0 0 0.495976 0 4.271443 0 0 0.185061 0.440352 0 4.280814 0
|
| 78 |
+
C C30 1 0.57369058 0.61798563 0.88294821 1 0 0.515374 0 3.963135 0 0 0.463203 0 4.276432 0 0 0.496516 0 4.270559 0 0 0.185319 0.440887 0 4.279947 0
|
| 79 |
+
C C31 1 0.92630552 0.38199805 0.38293200 1 0 0.514756 0 3.963547 0 0 0.46265 0 4.276798 0 0 0.495957 0 4.270938 0 0 0.185188 0.440344 0 4.280295 0
|
| 80 |
+
C C32 1 0.76104996 0.99104446 0.53421923 1 0 0.701322 0 3.955025 0 0 0.648717 0 4.260612 0 0 0.685031 0 4.249346 0 0 0.207866 0.624203 0 4.267632 0
|
| 81 |
+
C C33 1 0.73895856 0.00896224 0.03420791 1 0 0.701063 0 3.95518 0 0 0.648438 0 4.260799 0 0 0.684746 0 4.249547 0 0 0.207739 0.623921 0 4.267814 0
|
| 82 |
+
C C34 1 0.23894068 0.49103405 0.96579632 1 0 0.700828 0 3.955063 0 0 0.64823 0 4.260638 0 0 0.684539 0 4.249383 0 0 0.207605 0.623718 0 4.267651 0
|
| 83 |
+
C C35 1 0.26106365 0.50896488 0.46577067 1 0 0.701062 0 3.955152 0 0 0.648514 0 4.260653 0 0 0.684828 0 4.249386 0 0 0.207867 0.624008 0 4.267672 0
|
| 84 |
+
N N36 1 0.22965976 0.17270324 0.47001586 1 0 -0.157209 0 2.606333 0 0 -0.177638 0 2.915263 0 0 -0.176211 0 2.917803 0 0 -0.161452 -0.178786 0 2.913823 0
|
| 85 |
+
N N37 1 0.27033169 0.82729877 0.97002471 1 0 -0.157059 0 2.606478 0 0 -0.177424 0 2.915401 0 0 -0.175991 0 2.917937 0 0 -0.161332 -0.178577 0 2.913968 0
|
| 86 |
+
N N38 1 0.77032982 0.67269792 0.02998655 1 0 -0.157116 0 2.606568 0 0 -0.177535 0 2.915497 0 0 -0.176104 0 2.918039 0 0 -0.161401 -0.17868 0 2.914053 0
|
| 87 |
+
N N39 1 0.72967670 0.32730401 0.52998376 1 0 -0.157306 0 2.606316 0 0 -0.177755 0 2.915231 0 0 -0.176324 0 2.917773 0 0 -0.161522 -0.1789 0 2.913785 0
|
| 88 |
+
N N40 1 0.41471284 0.10431559 0.44865216 1 0 0.383548 0 3.885617 0 0 0.418504 0 4.173299 0 0 0.432883 0 4.189874 0 0 -0.029171 0.409001 0 4.162181 0
|
| 89 |
+
N N41 1 0.08529835 0.89568107 0.94865338 1 0 0.383281 0 3.885844 0 0 0.418233 0 4.173534 0 0 0.432608 0 4.190109 0 0 -0.029294 0.40873 0 4.162418 0
|
| 90 |
+
N N42 1 0.58528307 0.60430998 0.05135803 1 0 0.383162 0 3.886392 0 0 0.418081 0 4.174142 0 0 0.43246 0 4.190716 0 0 -0.029445 0.408582 0 4.163017 0
|
| 91 |
+
N N43 1 0.91472045 0.39569647 0.55134122 1 0 0.383516 0 3.885628 0 0 0.418477 0 4.17331 0 0 0.432853 0 4.189877 0 0 -0.029228 0.408982 0 4.162195 0
|
| 92 |
+
O O44 1 0.23135187 0.18249783 0.57635808 1 0 -0.242925 0 2.280969 0 0 -0.184191 0 2.539807 0 0 -0.200838 0 2.540278 0 0 -0.072179 -0.172895 0 2.539284 0
|
| 93 |
+
O O45 1 0.26865792 0.81751832 0.07637061 1 0 -0.242937 0 2.28069 0 0 -0.184358 0 2.539686 0 0 -0.200995 0 2.540119 0 0 -0.072221 -0.173058 0 2.539162 0
|
| 94 |
+
O O46 1 0.76864782 0.68248426 0.92364369 1 0 -0.243099 0 2.280848 0 0 -0.18437 0 2.539753 0 0 -0.201019 0 2.540221 0 0 -0.072231 -0.173071 0 2.539224 0
|
| 95 |
+
O O47 1 0.73135338 0.31749850 0.42363545 1 0 -0.243049 0 2.280725 0 0 -0.184286 0 2.539559 0 0 -0.200931 0 2.540019 0 0 -0.072232 -0.17299 0 2.539031 0
|
| 96 |
+
O O48 1 0.45549349 0.11934776 0.71102949 1 0 -0.661289 0 2.039623 0 0 -0.624865 0 2.283721 0 0 -0.646114 0 2.274148 0 0 -0.434583 -0.609851 0 2.289796 0
|
| 97 |
+
O O49 1 0.04451340 0.88068668 0.21102884 1 0 -0.661098 0 2.040189 0 0 -0.624599 0 2.284176 0 0 -0.645847 0 2.274606 0 0 -0.434415 -0.609588 0 2.290253 0
|
| 98 |
+
O O50 1 0.54448029 0.61932140 0.78898015 1 0 -0.661462 0 2.039459 0 0 -0.624997 0 2.283542 0 0 -0.646246 0 2.273964 0 0 -0.434587 -0.60998 0 2.289622 0
|
| 99 |
+
O O51 1 0.95550892 0.38063889 0.28896477 1 0 -0.661217 0 2.039423 0 0 -0.624813 0 2.283569 0 0 -0.646064 0 2.274009 0 0 -0.434573 -0.609795 0 2.289631 0
|
| 100 |
+
O O52 1 0.45389745 0.08085871 0.35433817 1 0 -0.577945 0 1.780471 0 0 -0.560034 0 2.02125 0 0 -0.576112 0 2.015805 0 0 -0.355059 -0.548303 0 2.024655 0
|
| 101 |
+
O O53 1 0.04609753 0.91913135 0.85433897 1 0 -0.577865 0 1.780591 0 0 -0.559938 0 2.021363 0 0 -0.576021 0 2.015922 0 0 -0.354953 -0.548203 0 2.024767 0
|
| 102 |
+
O O54 1 0.54609382 0.58086076 0.14567308 1 0 -0.577679 0 1.780642 0 0 -0.559747 0 2.021407 0 0 -0.575815 0 2.015968 0 0 -0.354898 -0.548014 0 2.024806 0
|
| 103 |
+
O O55 1 0.95390358 0.41915479 0.64565914 1 0 -0.577978 0 1.780258 0 0 -0.560071 0 2.021028 0 0 -0.576139 0 2.01558 0 0 -0.355121 -0.548342 0 2.024436 0
|
| 104 |
+
O O56 1 0.84804812 0.96773942 0.62234515 1 0 -0.698891 0 1.949121 0 0 -0.642738 0 2.176884 0 0 -0.667294 0 2.165168 0 0 -0.395123 -0.625577 0 2.184518 0
|
| 105 |
+
O O57 1 0.65195594 0.03227342 0.12233248 1 0 -0.698802 0 1.94917 0 0 -0.64262 0 2.176955 0 0 -0.66718 0 2.165244 0 0 -0.395079 -0.625457 0 2.184584 0
|
| 106 |
+
O O58 1 0.15194531 0.46773260 0.87766765 1 0 -0.698685 0 1.949125 0 0 -0.642568 0 2.176894 0 0 -0.667121 0 2.165178 0 0 -0.395032 -0.625406 0 2.184524 0
|
| 107 |
+
O O59 1 0.34804674 0.53225598 0.37764047 1 0 -0.698787 0 1.949057 0 0 -0.642658 0 2.17681 0 0 -0.667213 0 2.165092 0 0 -0.395195 -0.625502 0 2.18444 0
|
| 108 |
+
O O60 1 0.84498410 0.95488042 0.44937960 1 0 -0.704316 0 1.984941 0 0 -0.650309 0 2.216269 0 0 -0.67523 0 2.205118 0 0 -0.412177 -0.632902 0 2.223406 0
|
| 109 |
+
O O61 1 0.65501424 0.04512001 0.94936484 1 0 -0.70414 0 1.984855 0 0 -0.650174 0 2.216226 0 0 -0.675099 0 2.205091 0 0 -0.412106 -0.632769 0 2.22336 0
|
| 110 |
+
O O62 1 0.15499213 0.45487928 0.05064139 1 0 -0.703955 0 1.984723 0 0 -0.649979 0 2.216042 0 0 -0.674907 0 2.204935 0 0 -0.411966 -0.632568 0 2.223166 0
|
| 111 |
+
O O63 1 0.34497586 0.54512340 0.55061667 1 0 -0.704106 0 1.984911 0 0 -0.650173 0 2.216273 0 0 -0.675072 0 2.205087 0 0 -0.412088 -0.632764 0 2.223405 0
|
| 112 |
+
O O64 1 0.74981310 0.33070386 0.86690942 1 0 -0.943543 0 1.806078 0 0 -0.896869 0 1.979515 0 0 -0.915707 0 1.947615 0 0 -0.735826 -0.883393 0 2.001884 0
|
| 113 |
+
O O65 1 0.75020478 0.66930266 0.36690827 1 0 -0.943551 0 1.806037 0 0 -0.896793 0 1.979609 0 0 -0.915634 0 1.947709 0 0 -0.735798 -0.883316 0 2.001976 0
|
| 114 |
+
O O66 1 0.25023023 0.83069080 0.63308312 1 0 -0.943515 0 1.805938 0 0 -0.896697 0 1.979683 0 0 -0.91554 0 1.947784 0 0 -0.735724 -0.883227 0 2.002046 0
|
| 115 |
+
O O67 1 0.24978334 0.16929992 0.13308341 1 0 -0.943546 0 1.805793 0 0 -0.896715 0 1.979463 0 0 -0.915563 0 1.947564 0 0 -0.735737 -0.883238 0 2.001832 0
|
| 116 |
+
O O68 1 0.29685039 0.19692022 0.93122355 1 0 -0.845179 0 1.823633 0 0 -0.79279 0 1.992494 0 0 -0.811424 0 1.963078 0 0 -0.62868 -0.779633 0 2.012355 0
|
| 117 |
+
O O69 1 0.20312487 0.80307503 0.43123101 1 0 -0.845171 0 1.8237 0 0 -0.792776 0 1.992536 0 0 -0.811409 0 1.963121 0 0 -0.628637 -0.779623 0 2.012424 0
|
| 118 |
+
O O70 1 0.70314199 0.69690359 0.56876175 1 0 -0.845254 0 1.823523 0 0 -0.792889 0 1.992442 0 0 -0.811535 0 1.963047 0 0 -0.628727 -0.779725 0 2.012217 0
|
| 119 |
+
O O71 1 0.79684537 0.30307825 0.06876258 1 0 -0.845054 0 1.823804 0 0 -0.792696 0 1.992678 0 0 -0.811332 0 1.963266 0 0 -0.628638 -0.779531 0 2.012508 0
|
qmof_database/relaxed_structures/qmof-100c4f2.cif
ADDED
|
@@ -0,0 +1,179 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH22C34N4O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.32560241
|
| 5 |
+
_cell_length_b 12.54816098
|
| 6 |
+
_cell_length_c 13.88279786
|
| 7 |
+
_cell_angle_alpha 101.36476187
|
| 8 |
+
_cell_angle_beta 104.51772930
|
| 9 |
+
_cell_angle_gamma 103.40478623
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH22C34N4O5
|
| 12 |
+
_chemical_formula_sum 'Cd2 H44 C68 N8 O10'
|
| 13 |
+
_cell_volume 1630.51236742
|
| 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 0.24072399 0.05665607 0.49474248 1 0 1.104519 0 1.666682 0 0 0.913907 0 2.112712 0 0 0.972352 0 2.061623 0 0 0.77564 0.872774 0 2.147322 0
|
| 49 |
+
Cd Cd1 1 0.75927278 0.94334498 0.50525793 1 0 1.104484 0 1.666738 0 0 0.913857 0 2.112759 0 0 0.972303 0 2.061671 0 0 0.775609 0.872725 0 2.147368 0
|
| 50 |
+
H H2 1 0.98918414 0.18781150 0.49185405 1 0 0.120858 0 0.934678 0 0 0.128208 0 1.000192 0 0 0.131738 0 0.994905 0 0 0.144013 0.125556 0 1.003981 0
|
| 51 |
+
H H3 1 0.01081594 0.81219040 0.50814717 1 0 0.120826 0 0.934687 0 0 0.128176 0 1.000206 0 0 0.131706 0 0.994919 0 0 0.143988 0.125526 0 1.003993 0
|
| 52 |
+
H H4 1 0.64520177 0.02567188 0.77333502 1 0 0.110541 0 0.931635 0 0 0.121121 0 0.989022 0 0 0.124997 0 0.985628 0 0 0.108269 0.11827 0 0.991543 0
|
| 53 |
+
H H5 1 0.35479910 0.97432660 0.22666361 1 0 0.110475 0 0.93157 0 0 0.121044 0 0.988978 0 0 0.124922 0 0.985582 0 0 0.10823 0.118192 0 0.991499 0
|
| 54 |
+
H H6 1 0.58403490 0.19871077 0.56950375 1 0 0.121333 0 0.916751 0 0 0.134522 0 0.970804 0 0 0.137248 0 0.966894 0 0 0.150105 0.132455 0 0.973559 0
|
| 55 |
+
H H7 1 0.41596424 0.80128857 0.43049685 1 0 0.121302 0 0.916766 0 0 0.134509 0 0.970818 0 0 0.137236 0 0.96691 0 0 0.150085 0.132505 0 0.97349 0
|
| 56 |
+
H H8 1 0.45325602 0.22943011 0.73889162 1 0 0.124244 0 0.960231 0 0 0.133476 0 1.019496 0 0 0.136881 0 1.017484 0 0 0.107563 0.130964 0 1.021022 0
|
| 57 |
+
H H9 1 0.54674375 0.77057093 0.26110939 1 0 0.124257 0 0.960218 0 0 0.133477 0 1.019494 0 0 0.136891 0 1.017471 0 0 0.107551 0.130957 0 1.021028 0
|
| 58 |
+
H H10 1 0.23260493 0.79402175 0.69080819 1 0 0.095202 0 0.94749 0 0 0.107334 0 1.006806 0 0 0.110503 0 1.00417 0 0 0.101947 0.105016 0 1.008765 0
|
| 59 |
+
H H11 1 0.76739527 0.20597758 0.30918974 1 0 0.095168 0 0.94748 0 0 0.107295 0 1.00681 0 0 0.110462 0 1.004176 0 0 0.101942 0.10498 0 1.008771 0
|
| 60 |
+
H H12 1 0.80492094 0.23838122 0.53607135 1 0 0.14274 0 0.975015 0 0 0.147689 0 1.043739 0 0 0.151639 0 1.041166 0 0 0.115855 0.144641 0 1.045893 0
|
| 61 |
+
H H13 1 0.19508222 0.76161811 0.46392860 1 0 0.14271 0 0.975098 0 0 0.147675 0 1.043811 0 0 0.151626 0 1.041235 0 0 0.115856 0.144626 0 1.045969 0
|
| 62 |
+
H H14 1 0.15116899 0.17134551 0.29604268 1 0 0.118605 0 0.963732 0 0 0.128912 0 1.021022 0 0 0.132153 0 1.019395 0 0 0.106874 0.126574 0 1.022208 0
|
| 63 |
+
H H15 1 0.84883115 0.82865383 0.70395811 1 0 0.118616 0 0.963729 0 0 0.128915 0 1.02103 0 0 0.132156 0 1.019402 0 0 0.10688 0.126577 0 1.022215 0
|
| 64 |
+
H H16 1 0.20460540 0.52309811 0.81404033 1 0 0.097445 0 0.964213 0 0 0.109307 0 1.021873 0 0 0.112352 0 1.020241 0 0 0.102036 0.107065 0 1.023214 0
|
| 65 |
+
H H17 1 0.79539595 0.47690208 0.18596517 1 0 0.097462 0 0.96418 0 0 0.10929 0 1.02188 0 0 0.112334 0 1.02025 0 0 0.102049 0.10706 0 1.023206 0
|
| 66 |
+
H H18 1 0.98742833 0.76069321 0.16020539 1 0 0.101161 0 0.935747 0 0 0.111092 0 0.993088 0 0 0.115052 0 0.989994 0 0 0.103357 0.108269 0 0.995263 0
|
| 67 |
+
H H19 1 0.01257114 0.23930953 0.83979225 1 0 0.101178 0 0.935768 0 0 0.111084 0 0.993145 0 0 0.115044 0 0.990052 0 0 0.103346 0.108259 0 0.995323 0
|
| 68 |
+
H H20 1 0.81851484 0.03297321 0.24589218 1 0 0.098906 0 0.977391 0 0 0.104999 0 1.046019 0 0 0.108061 0 1.043787 0 0 0.09992 0.102773 0 1.047667 0
|
| 69 |
+
H H21 1 0.18148140 0.96702613 0.75410352 1 0 0.098956 0 0.977343 0 0 0.105053 0 1.045956 0 0 0.108114 0 1.043728 0 0 0.099955 0.102829 0 1.047602 0
|
| 70 |
+
H H22 1 0.31820763 0.70182454 0.82969399 1 0 0.101703 0 0.964577 0 0 0.113243 0 1.023943 0 0 0.116786 0 1.022024 0 0 0.099616 0.110766 0 1.025343 0
|
| 71 |
+
H H23 1 0.68179014 0.29817651 0.17030663 1 0 0.101735 0 0.964536 0 0 0.113275 0 1.023901 0 0 0.116819 0 1.021979 0 0 0.099626 0.110798 0 1.025302 0
|
| 72 |
+
H H24 1 0.73207983 0.93269223 0.91001172 1 0 0.112423 0 0.94481 0 0 0.125341 0 0.996639 0 0 0.128427 0 0.996358 0 0 0.106361 0.123135 0 0.997017 0
|
| 73 |
+
H H25 1 0.26792165 0.06730795 0.08998805 1 0 0.112399 0 0.944815 0 0 0.125312 0 0.996647 0 0 0.128396 0 0.996365 0 0 0.106352 0.123106 0 0.997024 0
|
| 74 |
+
H H26 1 0.77933754 0.67350825 0.99787892 1 0 0.107268 0 0.94006 0 0 0.120259 0 0.994843 0 0 0.123539 0 0.993752 0 0 0.104546 0.117944 0 0.995701 0
|
| 75 |
+
H H27 1 0.22065970 0.32648854 0.00211870 1 0 0.107268 0 0.940168 0 0 0.120265 0 0.994927 0 0 0.123543 0 0.993839 0 0 0.104553 0.11795 0 0.995785 0
|
| 76 |
+
H H28 1 0.15569254 0.30990062 0.18777561 1 0 0.084312 0 0.941342 0 0 0.099413 0 0.99261 0 0 0.101977 0 0.992133 0 0 0.099857 0.097551 0 0.993069 0
|
| 77 |
+
H H29 1 0.84430900 0.69009701 0.81222372 1 0 0.084345 0 0.94133 0 0 0.099455 0 0.992583 0 0 0.102019 0 0.992105 0 0 0.09986 0.097592 0 0.99304 0
|
| 78 |
+
H H30 1 0.43905945 0.54121072 0.93119016 1 0 0.090825 0 0.971196 0 0 0.097906 0 1.039181 0 0 0.100872 0 1.037628 0 0 0.098618 0.095737 0 1.040407 0
|
| 79 |
+
H H31 1 0.56094200 0.45878947 0.06881104 1 0 0.090791 0 0.971243 0 0 0.097914 0 1.039176 0 0 0.10088 0 1.037622 0 0 0.098649 0.095748 0 1.040396 0
|
| 80 |
+
H H32 1 0.59235577 0.48408723 0.35231892 1 0 0.101098 0 0.976829 0 0 0.10804 0 1.044969 0 0 0.110321 0 1.045356 0 0 0.099304 0.106366 0 1.044824 0
|
| 81 |
+
H H33 1 0.40764529 0.51591466 0.64768321 1 0 0.101101 0 0.976849 0 0 0.108047 0 1.044973 0 0 0.110328 0 1.045361 0 0 0.099314 0.106381 0 1.04482 0
|
| 82 |
+
H H34 1 0.56082142 0.39679016 0.89621835 1 0 0.084236 0 0.943397 0 0 0.098636 0 0.995974 0 0 0.101467 0 0.994769 0 0 0.099855 0.096637 0 0.996822 0
|
| 83 |
+
H H35 1 0.43917808 0.60321003 0.10378030 1 0 0.084292 0 0.943339 0 0 0.098665 0 0.995938 0 0 0.101498 0 0.994733 0 0 0.099866 0.096665 0 0.996788 0
|
| 84 |
+
H H36 1 0.61216452 0.94859372 0.08474998 1 0 0.111163 0 0.949892 0 0 0.121261 0 1.008869 0 0 0.123938 0 1.009211 0 0 0.104131 0.119372 0 1.008739 0
|
| 85 |
+
H H37 1 0.38783104 0.05140393 0.91524745 1 0 0.111191 0 0.949865 0 0 0.121291 0 1.008831 0 0 0.123969 0 1.009172 0 0 0.104142 0.119402 0 1.008703 0
|
| 86 |
+
H H38 1 0.37378077 0.46250044 0.21710136 1 0 0.083213 0 0.971755 0 0 0.094358 0 1.03293 0 0 0.096576 0 1.032553 0 0 0.095593 0.092811 0 1.03312 0
|
| 87 |
+
H H39 1 0.62622064 0.53749975 0.78290127 1 0 0.083229 0 0.971648 0 0 0.094353 0 1.032856 0 0 0.096569 0 1.032479 0 0 0.09559 0.092806 0 1.033047 0
|
| 88 |
+
H H40 1 0.94990462 0.66077877 0.61706625 1 0 0.092051 0 0.945835 0 0 0.105993 0 1.000785 0 0 0.108013 0 1.00016 0 0 0.105296 0.104344 0 1.001431 0
|
| 89 |
+
H H41 1 0.05009276 0.33922143 0.38293703 1 0 0.092052 0 0.945842 0 0 0.105997 0 1.000787 0 0 0.108015 0 1.000163 0 0 0.105304 0.104347 0 1.001436 0
|
| 90 |
+
H H42 1 0.12900584 0.56124194 0.66105382 1 0 0.104703 0 0.959389 0 0 0.114872 0 1.022801 0 0 0.117296 0 1.022527 0 0 0.105993 0.113167 0 1.023037 0
|
| 91 |
+
H H43 1 0.87099714 0.43875995 0.33895230 1 0 0.104649 0 0.959563 0 0 0.114863 0 1.022921 0 0 0.117287 0 1.022647 0 0 0.10597 0.113157 0 1.023159 0
|
| 92 |
+
H H44 1 0.69989727 0.55177555 0.53200910 1 0 0.10639 0 0.969263 0 0 0.114593 0 1.034925 0 0 0.117193 0 1.034918 0 0 0.105455 0.112704 0 1.035113 0
|
| 93 |
+
H H45 1 0.30010156 0.44822294 0.46799128 1 0 0.106382 0 0.96927 0 0 0.114581 0 1.034944 0 0 0.11718 0 1.034939 0 0 0.105443 0.112691 0 1.035133 0
|
| 94 |
+
C C46 1 0.73805981 0.38865935 0.52835460 1 0 0.206443 0 3.777896 0 0 0.201181 0 4.024343 0 0 0.207564 0 4.046224 0 0 0.098706 0.19696 0 4.009211 0
|
| 95 |
+
C C47 1 0.26194172 0.61133828 0.47164545 1 0 0.206494 0 3.777845 0 0 0.201226 0 4.024296 0 0 0.207611 0 4.046177 0 0 0.098744 0.197004 0 4.009163 0
|
| 96 |
+
C C48 1 0.38236160 0.97189669 0.64367476 1 0 0.623854 0 3.955502 0 0 0.574556 0 4.248924 0 0 0.609117 0 4.243987 0 0 0.187561 0.551159 0 4.251358 0
|
| 97 |
+
C C49 1 0.61763987 0.02810604 0.35632328 1 0 0.623836 0 3.95503 0 0 0.574536 0 4.248462 0 0 0.609098 0 4.243525 0 0 0.18764 0.551138 0 4.250898 0
|
| 98 |
+
C C50 1 0.91528860 0.90256858 0.21125216 1 0 -0.07772 0 3.773435 0 0 -0.056588 0 4.007917 0 0 -0.066717 0 4.032634 0 0 -0.028316 -0.050135 0 3.991315 0
|
| 99 |
+
C C51 1 0.08470960 0.09743331 0.78874365 1 0 -0.077777 0 3.773464 0 0 -0.056565 0 4.007853 0 0 -0.066695 0 4.032571 0 0 -0.028354 -0.050109 0 3.991248 0
|
| 100 |
+
C C52 1 0.27219750 0.28691342 0.68683306 1 0 0.146345 0 3.820906 0 0 0.145167 0 4.066067 0 0 0.148121 0 4.090687 0 0 0.087642 0.143157 0 4.049411 0
|
| 101 |
+
C C53 1 0.72780363 0.71308592 0.31316793 1 0 0.146392 0 3.820741 0 0 0.145201 0 4.065931 0 0 0.148141 0 4.090543 0 0 0.087618 0.143198 0 4.049279 0
|
| 102 |
+
C C54 1 0.07533723 0.23481641 0.56201718 1 0 0.225945 0 3.60509 0 0 0.162322 0 3.878973 0 0 0.180507 0 3.887752 0 0 0.16814 0.150674 0 3.872446 0
|
| 103 |
+
C C55 1 0.92466250 0.76518464 0.43798527 1 0 0.225902 0 3.605161 0 0 0.162261 0 3.879054 0 0 0.180444 0 3.887835 0 0 0.168106 0.150614 0 3.872521 0
|
| 104 |
+
C C56 1 0.03400903 0.95238277 0.30957516 1 0 0.620296 0 3.958295 0 0 0.573018 0 4.248463 0 0 0.607411 0 4.243695 0 0 0.183238 0.549731 0 4.250814 0
|
| 105 |
+
C C57 1 0.96598849 0.04761743 0.69042238 1 0 0.620479 0 3.958225 0 0 0.573185 0 4.248375 0 0 0.60758 0 4.243603 0 0 0.183282 0.549896 0 4.250729 0
|
| 106 |
+
C C58 1 0.20343639 0.37035474 0.70713592 1 0 0.102193 0 3.766388 0 0 0.092438 0 4.010779 0 0 0.096751 0 4.032318 0 0 0.092119 0.089537 0 3.99625 0
|
| 107 |
+
C C59 1 0.79656530 0.62964630 0.29286836 1 0 0.102303 0 3.766358 0 0 0.09254 0 4.01073 0 0 0.096894 0 4.032215 0 0 0.09221 0.089611 0 3.996242 0
|
| 108 |
+
C C60 1 0.97693906 0.39401127 0.60456969 1 0 0.20851 0 3.79238 0 0 0.203401 0 4.037873 0 0 0.209848 0 4.0603 0 0 0.100314 0.199002 0 4.022658 0
|
| 109 |
+
C C61 1 0.02306136 0.60598892 0.39543274 1 0 0.208514 0 3.792198 0 0 0.203353 0 4.037761 0 0 0.209799 0 4.06019 0 0 0.100297 0.198955 0 4.022542 0
|
| 110 |
+
C C62 1 0.43362597 0.91595631 0.72445010 1 0 -0.088591 0 3.779186 0 0 -0.069167 0 4.02127 0 0 -0.079764 0 4.045643 0 0 -0.03129 -0.06239 0 4.004897 0
|
| 111 |
+
C C63 1 0.56637590 0.08404216 0.27554873 1 0 -0.088764 0 3.779234 0 0 -0.069339 0 4.021338 0 0 -0.079935 0 4.045706 0 0 -0.031286 -0.06256 0 4.004967 0
|
| 112 |
+
C C64 1 0.57396416 0.95540894 0.78699406 1 0 -0.036302 0 3.730187 0 0 -0.061032 0 3.979199 0 0 -0.057511 0 3.997206 0 0 -0.080158 -0.063087 0 3.966907 0
|
| 113 |
+
C C65 1 0.42603796 0.04459295 0.21300541 1 0 -0.036149 0 3.730005 0 0 -0.060874 0 3.979005 0 0 -0.057352 0 3.997008 0 0 -0.080123 -0.06293 0 3.966711 0
|
| 114 |
+
C C66 1 0.53092398 0.23031912 0.50826066 1 0 0.224065 0 3.616831 0 0 0.158262 0 3.887542 0 0 0.176436 0 3.897034 0 0 0.169655 0.14674 0 3.880363 0
|
| 115 |
+
C C67 1 0.46907649 0.76968107 0.49173962 1 0 0.224054 0 3.616931 0 0 0.158223 0 3.887665 0 0 0.176393 0 3.897161 0 0 0.169673 0.146656 0 3.880467 0
|
| 116 |
+
C C68 1 0.40203598 0.29493476 0.75446152 1 0 -0.128853 0 3.712973 0 0 -0.146239 0 3.957836 0 0 -0.148662 0 3.978523 0 0 -0.086553 -0.144471 0 3.94373 0
|
| 117 |
+
C C69 1 0.59796581 0.70506627 0.24553845 1 0 -0.128945 0 3.712995 0 0 -0.146318 0 3.957864 0 0 -0.148749 0 3.978546 0 0 -0.086543 -0.144542 0 3.943761 0
|
| 118 |
+
C C70 1 0.34156549 0.82393447 0.73969198 1 0 -0.054054 0 3.765505 0 0 -0.080579 0 4.021479 0 0 -0.077291 0 4.040189 0 0 -0.090887 -0.082432 0 4.008586 0
|
| 119 |
+
C C71 1 0.65843505 0.17606571 0.26030543 1 0 -0.053932 0 3.765437 0 0 -0.080468 0 4.021441 0 0 -0.077177 0 4.040149 0 0 -0.090887 -0.082331 0 4.008558 0
|
| 120 |
+
C C72 1 0.49342508 0.34017216 0.40216173 1 0 0.10144 0 3.756617 0 0 0.091118 0 4.001699 0 0 0.095177 0 4.023231 0 0 0.091068 0.08819 0 3.987393 0
|
| 121 |
+
C C73 1 0.50657646 0.65982547 0.59783760 1 0 0.101408 0 3.75647 0 0 0.091076 0 4.001577 0 0 0.095136 0 4.023109 0 0 0.091079 0.088149 0 3.98727 0
|
| 122 |
+
C C74 1 0.83664671 0.33113145 0.55549555 1 0 -0.231715 0 3.668129 0 0 -0.260678 0 3.919617 0 0 -0.266811 0 3.938835 0 0 -0.089271 -0.256256 0 3.906462 0
|
| 123 |
+
C C75 1 0.16335704 0.66886958 0.44450697 1 0 -0.231723 0 3.668118 0 0 -0.260681 0 3.919601 0 0 -0.266813 0 3.938818 0 0 -0.08929 -0.25626 0 3.90645 0
|
| 124 |
+
C C76 1 0.36948977 0.25171371 0.38498191 1 0 0.145519 0 3.82204 0 0 0.143296 0 4.067494 0 0 0.146517 0 4.09211 0 0 0.087231 0.1411 0 4.050903 0
|
| 125 |
+
C C77 1 0.63051270 0.74828647 0.61501877 1 0 0.145627 0 3.821798 0 0 0.143389 0 4.06729 0 0 0.14661 0 4.091906 0 0 0.087264 0.141192 0 4.050696 0
|
| 126 |
+
C C78 1 0.24589705 0.23932044 0.30779828 1 0 -0.139246 0 3.731134 0 0 -0.154851 0 3.97693 0 0 -0.157903 0 3.997438 0 0 -0.091589 -0.152707 0 3.962997 0
|
| 127 |
+
C C79 1 0.75410473 0.76068060 0.69220241 1 0 -0.139247 0 3.731044 0 0 -0.154854 0 3.976872 0 0 -0.157906 0 3.997379 0 0 -0.091594 -0.15271 0 3.962937 0
|
| 128 |
+
C C80 1 0.25985264 0.46152670 0.79621618 1 0 -0.158945 0 3.790186 0 0 -0.177643 0 4.045528 0 0 -0.181363 0 4.065827 0 0 -0.100089 -0.175109 0 4.031824 0
|
| 129 |
+
C C81 1 0.74014608 0.53847180 0.20378851 1 0 -0.158992 0 3.790131 0 0 -0.177664 0 4.045501 0 0 -0.181398 0 4.065788 0 0 -0.100089 -0.175131 0 4.031801 0
|
| 130 |
+
C C82 1 0.90502044 0.80109932 0.14197490 1 0 -0.048412 0 3.756623 0 0 -0.071506 0 4.005561 0 0 -0.069612 0 4.025786 0 0 -0.083417 -0.072409 0 3.991684 0
|
| 131 |
+
C C83 1 0.09497916 0.19890086 0.85801945 1 0 -0.048356 0 3.756678 0 0 -0.071458 0 4.005585 0 0 -0.069562 0 4.025809 0 0 -0.083382 -0.072361 0 3.991707 0
|
| 132 |
+
C C84 1 0.52877697 0.81243318 0.87733166 1 0 0.288682 0 3.791971 0 0 0.278514 0 4.052352 0 0 0.291368 0 4.067082 0 0 0.087473 0.269825 0 4.042273 0
|
| 133 |
+
C C85 1 0.47122322 0.18756615 0.12266698 1 0 0.288648 0 3.791784 0 0 0.27846 0 4.052189 0 0 0.291315 0 4.066919 0 0 0.087436 0.269765 0 4.042105 0
|
| 134 |
+
C C86 1 0.81003280 0.95571122 0.18984052 1 0 -0.043717 0 3.739231 0 0 -0.066721 0 3.985625 0 0 -0.06472 0 4.006032 0 0 -0.084673 -0.067831 0 3.971774 0
|
| 135 |
+
C C87 1 0.18996608 0.04428981 0.81015527 1 0 -0.043789 0 3.739078 0 0 -0.066832 0 3.985467 0 0 -0.064831 0 4.005875 0 0 -0.084673 -0.067942 0 3.971616 0
|
| 136 |
+
C C88 1 0.38813236 0.77280996 0.81622393 1 0 -0.19043 0 3.76953 0 0 -0.210777 0 4.024864 0 0 -0.217345 0 4.043914 0 0 -0.106309 -0.206422 0 4.011859 0
|
| 137 |
+
C C89 1 0.61186916 0.22719022 0.18377440 1 0 -0.190458 0 3.769471 0 0 -0.210791 0 4.024814 0 0 -0.21736 0 4.043863 0 0 -0.106305 -0.206438 0 4.011813 0
|
| 138 |
+
C C90 1 0.62236992 0.90386707 0.86302510 1 0 -0.199308 0 3.770241 0 0 -0.217182 0 4.01985 0 0 -0.224493 0 4.040487 0 0 -0.102726 -0.212378 0 4.005968 0
|
| 139 |
+
C C91 1 0.37763030 0.09613226 0.13697210 1 0 -0.199232 0 3.770093 0 0 -0.217083 0 4.01969 0 0 -0.224389 0 4.04032 0 0 -0.102667 -0.212281 0 4.005809 0
|
| 140 |
+
C C92 1 0.68704874 0.80725260 0.03287432 1 0 0.272107 0 3.801872 0 0 0.260564 0 4.068068 0 0 0.271851 0 4.083631 0 0 0.082916 0.253011 0 4.05733 0
|
| 141 |
+
C C93 1 0.31295181 0.19274758 0.96712238 1 0 0.272343 0 3.801703 0 0 0.260715 0 4.06801 0 0 0.272003 0 4.083575 0 0 0.083033 0.253153 0 4.057274 0
|
| 142 |
+
C C94 1 0.79073449 0.75305035 0.05243737 1 0 -0.183808 0 3.771026 0 0 -0.205508 0 4.028668 0 0 -0.21183 0 4.049492 0 0 -0.102334 -0.20135 0 4.01452 0
|
| 143 |
+
C C95 1 0.20926638 0.24695069 0.94755954 1 0 -0.183883 0 3.771065 0 0 -0.205557 0 4.028711 0 0 -0.211878 0 4.049532 0 0 -0.102348 -0.2014 0 4.014565 0
|
| 144 |
+
C C96 1 0.25010769 0.31676148 0.24856820 1 0 -0.074388 0 3.800038 0 0 -0.091783 0 4.056872 0 0 -0.094411 0 4.079523 0 0 -0.096829 -0.089882 0 4.041436 0
|
| 145 |
+
C C97 1 0.74989346 0.68323785 0.75143207 1 0 -0.074493 0 3.800026 0 0 -0.091888 0 4.056855 0 0 -0.094515 0 4.079505 0 0 -0.096854 -0.089986 0 4.041417 0
|
| 146 |
+
C C98 1 0.38976434 0.46931334 0.86258249 1 0 -0.068192 0 3.780485 0 0 -0.086569 0 4.042706 0 0 -0.087821 0 4.064811 0 0 -0.095188 -0.085607 0 4.027634 0
|
| 147 |
+
C C99 1 0.61023712 0.53068429 0.13742043 1 0 -0.06814 0 3.780465 0 0 -0.086544 0 4.042663 0 0 -0.087796 0 4.064767 0 0 -0.095261 -0.085585 0 4.027594 0
|
| 148 |
+
C C100 1 0.49745691 0.41742844 0.34210203 1 0 -0.147795 0 3.761023 0 0 -0.167545 0 4.02003 0 0 -0.170598 0 4.040424 0 0 -0.097776 -0.165423 0 4.006208 0
|
| 149 |
+
C C101 1 0.50254228 0.58257089 0.65789641 1 0 -0.147779 0 3.760912 0 0 -0.167519 0 4.019918 0 0 -0.170572 0 4.040309 0 0 -0.097755 -0.165406 0 4.006092 0
|
| 150 |
+
C C102 1 0.45961185 0.38767455 0.84181947 1 0 -0.078785 0 3.793774 0 0 -0.094413 0 4.049691 0 0 -0.097095 0 4.071841 0 0 -0.097446 -0.092447 0 4.034431 0
|
| 151 |
+
C C103 1 0.54039089 0.61232649 0.15818286 1 0 -0.078862 0 3.793802 0 0 -0.094455 0 4.049699 0 0 -0.097141 0 4.071854 0 0 -0.097463 -0.092487 0 4.034436 0
|
| 152 |
+
C C104 1 0.69542534 0.90862133 0.10088277 1 0 -0.186494 0 3.763538 0 0 -0.20473 0 4.013542 0 0 -0.211513 0 4.034405 0 0 -0.100774 -0.200264 0 3.999451 0
|
| 153 |
+
C C105 1 0.30457686 0.09137800 0.89911555 1 0 -0.186567 0 3.763495 0 0 -0.204774 0 4.013535 0 0 -0.211557 0 4.034399 0 0 -0.100819 -0.20031 0 3.999449 0
|
| 154 |
+
C C106 1 0.37350706 0.40400061 0.26547229 1 0 -0.062708 0 3.78185 0 0 -0.081575 0 4.03995 0 0 -0.082592 0 4.061629 0 0 -0.097326 -0.080876 0 4.025062 0
|
| 155 |
+
C C107 1 0.62649439 0.59599958 0.73452891 1 0 -0.062683 0 3.781625 0 0 -0.08154 0 4.039752 0 0 -0.082554 0 4.06143 0 0 -0.097316 -0.080841 0 4.024866 0
|
| 156 |
+
C C108 1 0.91847197 0.56828719 0.59963244 1 0 -0.039331 0 3.804435 0 0 -0.053021 0 4.056838 0 0 -0.053497 0 4.078881 0 0 -0.088138 -0.052552 0 4.042331 0
|
| 157 |
+
C C109 1 0.08153045 0.43171300 0.40037039 1 0 -0.039364 0 3.804308 0 0 -0.053052 0 4.056727 0 0 -0.053525 0 4.078769 0 0 -0.08815 -0.052582 0 4.04222 0
|
| 158 |
+
C C110 1 0.01874734 0.51294954 0.62688548 1 0 -0.164341 0 3.753219 0 0 -0.187248 0 4.005808 0 0 -0.19175 0 4.027375 0 0 -0.094555 -0.184441 0 3.991493 0
|
| 159 |
+
C C111 1 0.98125075 0.48704980 0.37311706 1 0 -0.164314 0 3.753322 0 0 -0.187254 0 4.005925 0 0 -0.191755 0 4.027489 0 0 -0.094575 -0.184446 0 3.99161 0
|
| 160 |
+
C C112 1 0.77784684 0.50732308 0.55018916 1 0 -0.152931 0 3.731856 0 0 -0.178108 0 3.987779 0 0 -0.181811 0 4.008091 0 0 -0.093423 -0.176002 0 3.974327 0
|
| 161 |
+
C C113 1 0.22215667 0.49267454 0.44981201 1 0 -0.152878 0 3.73175 0 0 -0.178062 0 3.987686 0 0 -0.181768 0 4.007998 0 0 -0.093362 -0.175956 0 3.974235 0
|
| 162 |
+
N N114 1 0.07818654 0.33511628 0.62545779 1 0 -0.149365 0 3.52107 0 0 -0.066936 0 3.73929 0 0 -0.083925 0 3.761829 0 0 -0.221623 -0.055578 0 3.72368 0
|
| 163 |
+
N N115 1 0.92181086 0.66488392 0.37454477 1 0 -0.149349 0 3.52102 0 0 -0.06686 0 3.739195 0 0 -0.083861 0 3.761726 0 0 -0.221586 -0.055495 0 3.72359 0
|
| 164 |
+
N N116 1 0.39754349 0.18586494 0.45292784 1 0 -0.419807 0 3.206967 0 0 -0.350715 0 3.494065 0 0 -0.373939 0 3.509738 0 0 -0.347918 -0.33482 0 3.482737 0
|
| 165 |
+
N N117 1 0.60245566 0.81413440 0.54707204 1 0 -0.41983 0 3.206958 0 0 -0.350726 0 3.494054 0 0 -0.37395 0 3.509729 0 0 -0.347929 -0.334835 0 3.482747 0
|
| 166 |
+
N N118 1 0.18879237 0.20411092 0.59585318 1 0 -0.419161 0 3.169209 0 0 -0.353261 0 3.452058 0 0 -0.37585 0 3.467856 0 0 -0.344184 -0.337959 0 3.440791 0
|
| 167 |
+
N N119 1 0.81120869 0.79589097 0.40414896 1 0 -0.419147 0 3.169123 0 0 -0.35325 0 3.452003 0 0 -0.375837 0 3.467799 0 0 -0.34417 -0.337949 0 3.440734 0
|
| 168 |
+
N N120 1 0.59493989 0.32382889 0.48150706 1 0 -0.149613 0 3.52218 0 0 -0.065493 0 3.739401 0 0 -0.082476 0 3.762259 0 0 -0.218766 -0.054085 0 3.72357 0
|
| 169 |
+
N N121 1 0.40506327 0.67617044 0.51849289 1 0 -0.149611 0 3.522129 0 0 -0.065483 0 3.739357 0 0 -0.082465 0 3.762216 0 0 -0.21882 -0.054078 0 3.72354 0
|
| 170 |
+
O O122 1 0.45959831 0.06355679 0.63839042 1 0 -0.634415 0 1.925772 0 0 -0.581409 0 2.154813 0 0 -0.607336 0 2.144779 0 0 -0.330788 -0.563318 0 2.160974 0
|
| 171 |
+
O O123 1 0.54040267 0.93644511 0.36161531 1 0 -0.634439 0 1.925427 0 0 -0.58143 0 2.154462 0 0 -0.607367 0 2.144445 0 0 -0.33089 -0.563345 0 2.160629 0
|
| 172 |
+
O O124 1 0.25619865 0.92354616 0.58129893 1 0 -0.656512 0 2.014598 0 0 -0.58827 0 2.271715 0 0 -0.618196 0 2.260136 0 0 -0.338206 -0.567263 0 2.278916 0
|
| 173 |
+
O O125 1 0.74380879 0.07645656 0.41870174 1 0 -0.656475 0 2.014358 0 0 -0.588207 0 2.271451 0 0 -0.618136 0 2.259879 0 0 -0.338202 -0.567194 0 2.278632 0
|
| 174 |
+
O O126 1 0.03718842 0.04601738 0.36943611 1 0 -0.655878 0 1.977595 0 0 -0.59241 0 2.225117 0 0 -0.622003 0 2.215381 0 0 -0.340849 -0.571677 0 2.231003 0
|
| 175 |
+
O O127 1 0.96280505 0.95398282 0.63056279 1 0 -0.655993 0 1.977642 0 0 -0.592479 0 2.225102 0 0 -0.622072 0 2.215364 0 0 -0.340863 -0.571747 0 2.230991 0
|
| 176 |
+
O O128 1 0.12684687 0.90223216 0.33199993 1 0 -0.637464 0 1.893975 0 0 -0.583178 0 2.121196 0 0 -0.609529 0 2.11063 0 0 -0.34457 -0.564792 0 2.127878 0
|
| 177 |
+
O O129 1 0.87315096 0.09776888 0.66799782 1 0 -0.63752 0 1.893979 0 0 -0.58325 0 2.12121 0 0 -0.609597 0 2.110632 0 0 -0.344587 -0.564863 0 2.127893 0
|
| 178 |
+
O O130 1 0.56950447 0.75277833 0.94696460 1 0 -0.302038 0 2.356251 0 0 -0.233174 0 2.583315 0 0 -0.251678 0 2.5854 0 0 -0.150297 -0.220005 0 2.581319 0
|
| 179 |
+
O O131 1 0.43049278 0.24722101 0.05303057 1 0 -0.302197 0 2.356037 0 0 -0.233309 0 2.583151 0 0 -0.251818 0 2.58524 0 0 -0.150394 -0.220118 0 2.581143 0
|
qmof_database/relaxed_structures/qmof-132de4e.cif
ADDED
|
@@ -0,0 +1,93 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Cd3HC5N5O
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.70202537
|
| 5 |
+
_cell_length_b 11.90551464
|
| 6 |
+
_cell_length_c 12.13868058
|
| 7 |
+
_cell_angle_alpha 89.99626177
|
| 8 |
+
_cell_angle_beta 90.00329714
|
| 9 |
+
_cell_angle_gamma 108.71708736
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Cd3HC5N5O
|
| 12 |
+
_chemical_formula_sum 'Cd12 H4 C20 N20 O4'
|
| 13 |
+
_cell_volume 1464.83319158
|
| 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 |
+
Cd Cd0 1 0.52325101 0.01760363 0.35051729 1 1.167173 0 0.647136 0.771962 0 2.519429 0
|
| 35 |
+
Cd Cd1 1 0.32306351 0.19206264 0.98716971 1 1.117654 0 0.66614 0.726311 0 2.544983 0
|
| 36 |
+
Cd Cd2 1 0.75981854 0.48860809 0.21942310 1 1.219745 0 0.813869 0.872351 0 2.329224 0
|
| 37 |
+
Cd Cd3 1 0.97680720 0.98239040 0.85052924 1 1.167711 0 0.647043 0.771919 0 2.519509 0
|
| 38 |
+
Cd Cd4 1 0.17697724 0.80791333 0.48715019 1 1.118521 0 0.666234 0.726332 0 2.545575 0
|
| 39 |
+
Cd Cd5 1 0.74018692 0.51141356 0.71944832 1 1.220169 0 0.813881 0.872259 0 2.329319 0
|
| 40 |
+
Cd Cd6 1 0.47672614 0.98242866 0.64947313 1 1.167003 0 0.647176 0.772151 0 2.519193 0
|
| 41 |
+
Cd Cd7 1 0.67691873 0.80791998 0.01284295 1 1.118252 0 0.666131 0.726292 0 2.544864 0
|
| 42 |
+
Cd Cd8 1 0.24021094 0.51144205 0.78059533 1 1.219955 0 0.813943 0.872317 0 2.329148 0
|
| 43 |
+
Cd Cd9 1 0.02321455 0.01757194 0.14951720 1 1.166983 0 0.647122 0.772111 0 2.51934 0
|
| 44 |
+
Cd Cd10 1 0.82304790 0.19211389 0.51286742 1 1.118393 0 0.666254 0.726261 0 2.545253 0
|
| 45 |
+
Cd Cd11 1 0.25980705 0.48856166 0.28054210 1 1.220261 0 0.813875 0.872107 0 2.329475 0
|
| 46 |
+
H H12 1 0.67869098 0.96399901 0.52574708 1 0.584523 0 0.291354 0.373222 0 0.918162 0
|
| 47 |
+
H H13 1 0.82136095 0.03608992 0.02572062 1 0.584096 0 0.291693 0.373719 0 0.917676 0
|
| 48 |
+
H H14 1 0.32132986 0.03607440 0.47422769 1 0.584204 0 0.291622 0.373593 0 0.917514 0
|
| 49 |
+
H H15 1 0.17865156 0.96388780 0.97428793 1 0.584735 0 0.291608 0.373657 0 0.918054 0
|
| 50 |
+
C C16 1 0.63155943 0.20787171 0.30700527 1 0.790889 0 0.0198 -0.054946 0 3.503392 0
|
| 51 |
+
C C17 1 0.28989704 0.36291666 0.97453850 1 0.779935 0 0.015987 -0.050474 0 3.545353 0
|
| 52 |
+
C C18 1 0.47419330 0.53358424 0.27131228 1 0.756653 0 0.028735 -0.06219 0 3.497542 0
|
| 53 |
+
C C19 1 0.38004337 0.10676395 0.12754134 1 0.728029 0 -0.015676 -0.107846 0 3.609754 0
|
| 54 |
+
C C20 1 0.56303762 0.87971197 0.24935555 1 0.791042 0 0.010962 -0.065541 0 3.510574 0
|
| 55 |
+
C C21 1 0.86834257 0.79215482 0.80699144 1 0.791644 0 0.019739 -0.055197 0 3.503651 0
|
| 56 |
+
C C22 1 0.21014560 0.63707685 0.47447305 1 0.779496 0 0.015978 -0.050388 0 3.545569 0
|
| 57 |
+
C C23 1 0.02581748 0.46643117 0.77137339 1 0.757039 0 0.028634 -0.062301 0 3.496889 0
|
| 58 |
+
C C24 1 0.11998986 0.89308784 0.62757190 1 0.729903 0 -0.015445 -0.107434 0 3.609603 0
|
| 59 |
+
C C25 1 0.93706188 0.12020647 0.74925383 1 0.790788 0 0.011395 -0.065113 0 3.510804 0
|
| 60 |
+
C C26 1 0.36838019 0.79213020 0.69296538 1 0.791068 0 0.019782 -0.05502 0 3.503144 0
|
| 61 |
+
C C27 1 0.71007964 0.63706311 0.02548240 1 0.779838 0 0.015868 -0.050561 0 3.545558 0
|
| 62 |
+
C C28 1 0.52579151 0.46643961 0.72871521 1 0.755958 0 0.028741 -0.062154 0 3.497404 0
|
| 63 |
+
C C29 1 0.61995549 0.89319397 0.87243261 1 0.726983 0 -0.015614 -0.107575 0 3.608997 0
|
| 64 |
+
C C30 1 0.43693456 0.12028337 0.75063981 1 0.790026 0 0.011087 -0.065456 0 3.510474 0
|
| 65 |
+
C C31 1 0.13161876 0.20785671 0.19295779 1 0.790575 0 0.019571 -0.055326 0 3.503098 0
|
| 66 |
+
C C32 1 0.78996585 0.36299321 0.52542757 1 0.778925 0 0.015865 -0.050406 0 3.546196 0
|
| 67 |
+
C C33 1 0.97419424 0.53361301 0.22867304 1 0.757317 0 0.028528 -0.062556 0 3.497209 0
|
| 68 |
+
C C34 1 0.87998946 0.10692442 0.37241769 1 0.729081 0 -0.015474 -0.107527 0 3.609787 0
|
| 69 |
+
C C35 1 0.06301957 0.87972239 0.25067975 1 0.790476 0 0.011034 -0.065489 0 3.511053 0
|
| 70 |
+
N N36 1 0.67549359 0.30110430 0.26607027 1 -1.38389 0 -0.38769 -0.341948 0 3.3978 0
|
| 71 |
+
N N37 1 0.27448736 0.45367680 0.95375580 1 -1.361379 0 -0.385176 -0.349426 0 3.259362 0
|
| 72 |
+
N N38 1 0.58480881 0.53819227 0.27369252 1 -1.295551 0 -0.362862 -0.295196 0 3.3348 0
|
| 73 |
+
N N39 1 0.38329978 0.05003658 0.20545504 1 -1.327907 0 -0.365972 -0.32313 0 3.278263 0
|
| 74 |
+
N N40 1 0.58659607 0.82897047 0.17391934 1 -1.372695 0 -0.382214 -0.316748 0 3.389435 0
|
| 75 |
+
N N41 1 0.82445949 0.69890514 0.76609052 1 -1.385053 0 -0.3877 -0.34174 0 3.398132 0
|
| 76 |
+
N N42 1 0.22554629 0.54631599 0.45368863 1 -1.361111 0 -0.385205 -0.34951 0 3.259462 0
|
| 77 |
+
N N43 1 0.91518779 0.46180529 0.77373188 1 -1.295943 0 -0.362798 -0.295133 0 3.334361 0
|
| 78 |
+
N N44 1 0.11669219 0.94981448 0.70546508 1 -1.330291 0 -0.366245 -0.323576 0 3.277911 0
|
| 79 |
+
N N45 1 0.91343647 0.17101506 0.67389687 1 -1.372717 0 -0.38259 -0.316997 0 3.389392 0
|
| 80 |
+
N N46 1 0.32443325 0.69892860 0.73396381 1 -1.384347 0 -0.387768 -0.341984 0 3.397926 0
|
| 81 |
+
N N47 1 0.72549950 0.54630863 0.04626345 1 -1.361185 0 -0.38505 -0.349321 0 3.259617 0
|
| 82 |
+
N N48 1 0.41515346 0.46177731 0.72631932 1 -1.294909 0 -0.362886 -0.295272 0 3.334819 0
|
| 83 |
+
N N49 1 0.61667650 0.94992393 0.79452467 1 -1.327306 0 -0.366043 -0.323359 0 3.277687 0
|
| 84 |
+
N N50 1 0.41337926 0.17103200 0.82607519 1 -1.37152 0 -0.382292 -0.316755 0 3.388927 0
|
| 85 |
+
N N51 1 0.17555247 0.30107080 0.23392790 1 -1.38404 0 -0.387563 -0.341621 0 3.397758 0
|
| 86 |
+
N N52 1 0.77454764 0.45372186 0.54631497 1 -1.360451 0 -0.385124 -0.349476 0 3.260498 0
|
| 87 |
+
N N53 1 0.08479402 0.53815195 0.22626760 1 -1.296181 0 -0.362668 -0.294831 0 3.334167 0
|
| 88 |
+
N N54 1 0.88333844 0.05016134 0.29455994 1 -1.32936 0 -0.366193 -0.323402 0 3.278239 0
|
| 89 |
+
N N55 1 0.08653456 0.82894961 0.32612815 1 -1.372123 0 -0.38227 -0.316739 0 3.389448 0
|
| 90 |
+
O O56 1 0.63882849 0.02692685 0.52429590 1 -1.194412 0 -0.594345 -0.77632 0 2.136574 0
|
| 91 |
+
O O57 1 0.86116021 0.97311851 0.02429587 1 -1.194034 0 -0.59472 -0.777012 0 2.136349 0
|
| 92 |
+
O O58 1 0.36117747 0.97312584 0.47569534 1 -1.193986 0 -0.594621 -0.776717 0 2.136281 0
|
| 93 |
+
O O59 1 0.13883088 0.02685046 0.97573657 1 -1.194656 0 -0.594582 -0.776849 0 2.13691 0
|
qmof_database/relaxed_structures/qmof-151448f.cif
ADDED
|
@@ -0,0 +1,140 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH42C34S2(N4O3)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.32597756
|
| 5 |
+
_cell_length_b 9.55581383
|
| 6 |
+
_cell_length_c 11.70562532
|
| 7 |
+
_cell_angle_alpha 98.07308138
|
| 8 |
+
_cell_angle_beta 98.11862847
|
| 9 |
+
_cell_angle_gamma 104.94879119
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH42C34S2(N4O3)2
|
| 12 |
+
_chemical_formula_sum 'Cd1 H42 C34 S2 N8 O6'
|
| 13 |
+
_cell_volume 875.41849791
|
| 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_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 0.49999870 0.50000105 0.49999994 1 0 1.075167 0 1.785656 0 0 0.875568 0 2.235917 0 0 0.923663 0 2.193841 0 0 0.796999 0.842083 0 2.264457 0
|
| 49 |
+
H H1 1 0.46373338 0.55180367 0.80695728 1 0 0.099568 0 0.98465 0 0 0.105594 0 1.054079 0 0 0.109024 0 1.0497 0 0 0.128689 0.102893 0 1.057634 0
|
| 50 |
+
H H2 1 0.53627102 0.44820496 0.19304922 1 0 0.099528 0 0.984842 0 0 0.105647 0 1.054162 0 0 0.109111 0 1.049738 0 0 0.128695 0.102934 0 1.057731 0
|
| 51 |
+
H H3 1 0.93050274 0.43592835 0.69778958 1 0 0.119178 0 0.978165 0 0 0.125497 0 1.044826 0 0 0.127986 0 1.044414 0 0 0.121574 0.123557 0 1.045575 0
|
| 52 |
+
H H4 1 0.06950246 0.56407152 0.30221333 1 0 0.119231 0 0.97805 0 0 0.125518 0 1.044782 0 0 0.128006 0 1.044371 0 0 0.121578 0.123588 0 1.045499 0
|
| 53 |
+
H H5 1 0.08503554 0.41006000 0.50270390 1 0 0.101436 0 0.974131 0 0 0.108696 0 1.041169 0 0 0.111099 0 1.04003 0 0 0.113365 0.107065 0 1.041818 0
|
| 54 |
+
H H6 1 0.91497397 0.58993432 0.49730213 1 0 0.101422 0 0.973988 0 0 0.108737 0 1.04096 0 0 0.111145 0 1.039813 0 0 0.113291 0.107103 0 1.041614 0
|
| 55 |
+
H H7 1 0.33464642 0.77498074 0.60029738 1 0 0.097436 0 0.950535 0 0 0.105158 0 1.0186 0 0 0.107215 0 1.016303 0 0 0.134133 0.103588 0 1.020345 0
|
| 56 |
+
H H8 1 0.66534505 0.22501806 0.39969980 1 0 0.097486 0 0.950499 0 0 0.105187 0 1.018585 0 0 0.107244 0 1.016284 0 0 0.134119 0.103616 0 1.02033 0
|
| 57 |
+
H H9 1 0.32316314 0.92885160 0.27892516 1 0 0.123621 0 0.994464 0 0 0.130195 0 1.061086 0 0 0.133328 0 1.059041 0 0 0.118298 0.127863 0 1.062743 0
|
| 58 |
+
H H10 1 0.67683128 0.07114497 0.72107458 1 0 0.123695 0 0.994265 0 0 0.130298 0 1.060863 0 0 0.13343 0 1.058816 0 0 0.118303 0.127964 0 1.06252 0
|
| 59 |
+
H H11 1 0.43104467 0.67246551 0.25951600 1 0 0.09476 0 0.975467 0 0 0.103611 0 1.039431 0 0 0.105532 0 1.038938 0 0 0.112487 0.102032 0 1.040279 0
|
| 60 |
+
H H12 1 0.56895329 0.32754209 0.74048462 1 0 0.094747 0 0.975239 0 0 0.103606 0 1.039211 0 0 0.105529 0 1.038716 0 0 0.112481 0.102028 0 1.040056 0
|
| 61 |
+
H H13 1 0.21251467 0.66166140 0.93369107 1 0 0.067433 0 0.930553 0 0 0.085663 0 0.992054 0 0 0.084965 0 0.993893 0 0 0.107931 0.086184 0 0.990501 0
|
| 62 |
+
H H14 1 0.78748188 0.33834170 0.06631398 1 0 0.067445 0 0.930572 0 0 0.085699 0 0.992042 0 0 0.085002 0 0.993881 0 0 0.10796 0.08622 0 0.990488 0
|
| 63 |
+
H H15 1 0.27054092 0.50287683 0.96561731 1 0 0.075429 0 0.911842 0 0 0.094698 0 0.96904 0 0 0.09505 0 0.968962 0 0 0.112463 0.094454 0 0.968874 0
|
| 64 |
+
H H16 1 0.72946242 0.49712852 0.03438697 1 0 0.075403 0 0.911811 0 0 0.094682 0 0.969015 0 0 0.095035 0 0.968937 0 0 0.112461 0.094438 0 0.968848 0
|
| 65 |
+
H H17 1 0.96439987 0.35566326 0.91099753 1 0 0.069287 0 0.935381 0 0 0.088606 0 0.995157 0 0 0.089009 0 0.996217 0 0 0.092702 0.088269 0 0.994393 0
|
| 66 |
+
H H18 1 0.03560654 0.64433666 0.08900293 1 0 0.069301 0 0.935339 0 0 0.08862 0 0.995118 0 0 0.089024 0 0.996177 0 0 0.092715 0.088286 0 0.994349 0
|
| 67 |
+
H H19 1 0.90888287 0.51638338 0.88158248 1 0 0.086059 0 0.967082 0 0 0.102009 0 1.029676 0 0 0.103537 0 1.02941 0 0 0.093132 0.100867 0 1.029955 0
|
| 68 |
+
H H20 1 0.09111762 0.48361319 0.11841870 1 0 0.086019 0 0.967053 0 0 0.101971 0 1.029649 0 0 0.103498 0 1.029384 0 0 0.09312 0.100829 0 1.02993 0
|
| 69 |
+
H H21 1 0.99100694 0.90571964 0.37998656 1 0 0.071161 0 0.937283 0 0 0.088527 0 0.998535 0 0 0.088504 0 1.000847 0 0 0.089575 0.088545 0 0.996841 0
|
| 70 |
+
H H22 1 0.00898526 0.09428124 0.62001865 1 0 0.07113 0 0.937248 0 0 0.088493 0 0.99851 0 0 0.088466 0 1.000822 0 0 0.089557 0.088513 0 0.996819 0
|
| 71 |
+
H H23 1 0.99918426 0.84319430 0.51529033 1 0 0.068879 0 0.958678 0 0 0.086012 0 1.023675 0 0 0.086266 0 1.024889 0 0 0.089117 0.085813 0 1.022711 0
|
| 72 |
+
H H24 1 0.00081437 0.15680768 0.48471649 1 0 0.068939 0 0.95867 0 0 0.086075 0 1.023642 0 0 0.086329 0 1.024854 0 0 0.089143 0.085872 0 1.022681 0
|
| 73 |
+
H H25 1 0.27442670 0.09275475 0.45709366 1 0 0.090731 0 0.934743 0 0 0.104367 0 0.998104 0 0 0.105643 0 0.997483 0 0 0.110788 0.103323 0 0.998717 0
|
| 74 |
+
H H26 1 0.72556477 0.90724407 0.54290267 1 0 0.090756 0 0.934647 0 0 0.104365 0 0.99805 0 0 0.105639 0 0.997425 0 0 0.110802 0.103326 0 0.998667 0
|
| 75 |
+
H H27 1 0.28196265 0.02976554 0.59275294 1 0 0.070422 0 0.935749 0 0 0.08497 0 1.001121 0 0 0.084933 0 1.002774 0 0 0.106463 0.084759 0 1.000241 0
|
| 76 |
+
H H28 1 0.71804238 0.97023774 0.40724440 1 0 0.070348 0 0.935763 0 0 0.084921 0 1.001119 0 0 0.084881 0 1.002771 0 0 0.106453 0.084698 0 1.000256 0
|
| 77 |
+
H H29 1 0.92944965 0.27242366 0.27976573 1 0 0.085284 0 0.979938 0 0 0.093223 0 1.049796 0 0 0.096048 0 1.048541 0 0 0.097618 0.091388 0 1.050143 0
|
| 78 |
+
H H30 1 0.07054701 0.72757637 0.72022613 1 0 0.085235 0 0.979849 0 0 0.093135 0 1.049779 0 0 0.095958 0 1.048525 0 0 0.097592 0.091287 0 1.050139 0
|
| 79 |
+
H H31 1 0.63652957 0.10744067 0.20291679 1 0 0.1059 0 0.972548 0 0 0.115814 0 1.036524 0 0 0.119168 0 1.03478 0 0 0.098845 0.113262 0 1.038143 0
|
| 80 |
+
H H32 1 0.36346811 0.89255493 0.79707630 1 0 0.105873 0 0.972644 0 0 0.115791 0 1.036611 0 0 0.119144 0 1.034869 0 0 0.098818 0.11324 0 1.038231 0
|
| 81 |
+
H H33 1 0.84132296 0.77698617 0.04081639 1 0 0.101943 0 0.966833 0 0 0.111984 0 1.028879 0 0 0.115128 0 1.027794 0 0 0.099102 0.110152 0 1.028772 0
|
| 82 |
+
H H34 1 0.15868359 0.22301045 0.95918367 1 0 0.101979 0 0.966794 0 0 0.112016 0 1.028845 0 0 0.115159 0 1.027761 0 0 0.099118 0.110183 0 1.028737 0
|
| 83 |
+
H H35 1 0.13327794 0.94254189 0.11582255 1 0 0.093159 0 0.959305 0 0 0.103779 0 1.020686 0 0 0.106821 0 1.018982 0 0 0.102658 0.101475 0 1.022259 0
|
| 84 |
+
H H36 1 0.86672654 0.05745579 0.88417915 1 0 0.093155 0 0.959322 0 0 0.103774 0 1.020704 0 0 0.106813 0 1.019002 0 0 0.102669 0.10147 0 1.022275 0
|
| 85 |
+
H H37 1 0.44657406 0.88260946 0.08956008 1 0 0.11189 0 0.946768 0 0 0.1359 0 1.002196 0 0 0.137506 0 1.001942 0 0 0.092127 0.134735 0 1.00243 0
|
| 86 |
+
H H38 1 0.55342728 0.11738611 0.91043592 1 0 0.111832 0 0.946881 0 0 0.135849 0 1.002308 0 0 0.137456 0 1.002054 0 0 0.0921 0.134684 0 1.002541 0
|
| 87 |
+
H H39 1 0.52321446 0.72483682 0.09248253 1 0 0.096461 0 0.956202 0 0 0.117487 0 1.021101 0 0 0.118936 0 1.020531 0 0 0.086585 0.11634 0 1.021615 0
|
| 88 |
+
H H40 1 0.47678443 0.27515877 0.90751154 1 0 0.096493 0 0.956126 0 0 0.117515 0 1.021019 0 0 0.118965 0 1.020447 0 0 0.086594 0.116367 0 1.021531 0
|
| 89 |
+
H H41 1 0.52863171 0.81117792 0.96845445 1 0 0.119377 0 0.958841 0 0 0.137271 0 1.027397 0 0 0.138928 0 1.027093 0 0 0.092841 0.135924 0 1.02789 0
|
| 90 |
+
H H42 1 0.47137033 0.18881987 0.03154106 1 0 0.119463 0 0.958838 0 0 0.13735 0 1.027392 0 0 0.139007 0 1.027087 0 0 0.092893 0.136002 0 1.027883 0
|
| 91 |
+
C C43 1 0.34017714 0.51330827 0.74974705 1 0 0.144072 0 3.665952 0 0 0.082795 0 3.93122 0 0 0.095777 0 3.944081 0 0 0.130643 0.074359 0 3.922324 0
|
| 92 |
+
C C44 1 0.65982620 0.48669706 0.25025893 1 0 0.143927 0 3.666295 0 0 0.082566 0 3.931562 0 0 0.095525 0 3.944403 0 0 0.130499 0.074136 0 3.922668 0
|
| 93 |
+
C C45 1 0.06248984 0.45537465 0.69082676 1 0 -0.072036 0 3.670226 0 0 -0.109948 0 3.927521 0 0 -0.108575 0 3.946005 0 0 -0.002211 -0.11076 0 3.914735 0
|
| 94 |
+
C C46 1 0.93751209 0.54462624 0.30918023 1 0 -0.072122 0 3.670323 0 0 -0.110036 0 3.927629 0 0 -0.108661 0 3.946114 0 0 -0.002256 -0.110846 0 3.914858 0
|
| 95 |
+
C C47 1 0.14025202 0.44323569 0.59522662 1 0 -0.007866 0 3.770217 0 0 -0.041698 0 4.038714 0 0 -0.039403 0 4.058001 0 0 -0.008517 -0.043154 0 4.025386 0
|
| 96 |
+
C C48 1 0.85975575 0.55676091 0.40477441 1 0 -0.007817 0 3.770251 0 0 -0.041683 0 4.038695 0 0 -0.039389 0 4.057983 0 0 -0.008424 -0.043139 0 4.025371 0
|
| 97 |
+
C C49 1 0.34257395 0.77745694 0.50900749 1 0 0.160357 0 3.654868 0 0 0.099962 0 3.922587 0 0 0.113747 0 3.935603 0 0 0.139032 0.091141 0 3.913414 0
|
| 98 |
+
C C50 1 0.65741824 0.22254409 0.49098918 1 0 0.16033 0 3.654579 0 0 0.099915 0 3.922358 0 0 0.113708 0 3.935364 0 0 0.139029 0.091095 0 3.913181 0
|
| 99 |
+
C C51 1 0.33727359 0.85466468 0.33933409 1 0 -0.077474 0 3.666761 0 0 -0.118169 0 3.927044 0 0 -0.117058 0 3.945956 0 0 -0.002032 -0.118776 0 3.914531 0
|
| 100 |
+
C C52 1 0.66271399 0.14534848 0.66066197 1 0 -0.077496 0 3.667315 0 0 -0.118221 0 3.927563 0 0 -0.117109 0 3.946481 0 0 -0.002034 -0.118826 0 3.915044 0
|
| 101 |
+
C C53 1 0.39290387 0.73052115 0.33244683 1 0 -0.009196 0 3.778123 0 0 -0.041463 0 4.045895 0 0 -0.039642 0 4.066272 0 0 -0.008969 -0.042884 0 4.032602 0
|
| 102 |
+
C C54 1 0.60709604 0.26947002 0.66754763 1 0 -0.009239 0 3.778629 0 0 -0.041521 0 4.046433 0 0 -0.039704 0 4.066815 0 0 -0.008998 -0.04294 0 4.033135 0
|
| 103 |
+
C C55 1 0.17728180 0.54054496 0.91103776 1 0 0.0138 0 3.631753 0 0 -0.051132 0 3.89386 0 0 -0.046294 0 3.905674 0 0 -0.048609 -0.053855 0 3.884386 0
|
| 104 |
+
C C56 1 0.82271561 0.45945709 0.08896468 1 0 0.013877 0 3.631662 0 0 -0.051098 0 3.893836 0 0 -0.046268 0 3.905662 0 0 -0.048625 -0.053825 0 3.884369 0
|
| 105 |
+
C C57 1 0.00133437 0.47674759 0.93511383 1 0 -0.132305 0 3.686392 0 0 -0.173331 0 3.94746 0 0 -0.17484 0 3.960394 0 0 -0.165303 -0.172099 0 3.938147 0
|
| 106 |
+
C C58 1 0.99866368 0.52324900 0.06488541 1 0 -0.132225 0 3.686189 0 0 -0.173225 0 3.947243 0 0 -0.174735 0 3.96018 0 0 -0.165269 -0.171997 0 3.93794 0
|
| 107 |
+
C C59 1 0.03851389 0.94089820 0.47521844 1 0 -0.126481 0 3.689166 0 0 -0.165294 0 3.944168 0 0 -0.167198 0 3.959141 0 0 -0.166477 -0.163809 0 3.933722 0
|
| 108 |
+
C C60 1 0.96148181 0.05910601 0.52478667 1 0 -0.126437 0 3.689202 0 0 -0.165233 0 3.94421 0 0 -0.167125 0 3.959172 0 0 -0.166488 -0.163746 0 3.933771 0
|
| 109 |
+
C C61 1 0.23137452 0.99662410 0.49807200 1 0 -0.000317 0 3.605423 0 0 -0.060426 0 3.859137 0 0 -0.056457 0 3.870308 0 0 -0.054191 -0.062953 0 3.851579 0
|
| 110 |
+
C C62 1 0.76862737 0.00337695 0.50192561 1 0 -0.000187 0 3.60535 0 0 -0.060335 0 3.859129 0 0 -0.056361 0 3.870292 0 0 -0.05419 -0.062874 0 3.851597 0
|
| 111 |
+
C C63 1 0.04854656 0.11708696 0.20163072 1 0 -0.12818 0 3.748622 0 0 -0.100445 0 3.989964 0 0 -0.108247 0 4.012472 0 0 -0.0262 -0.095565 0 3.975307 0
|
| 112 |
+
C C64 1 0.95145376 0.88291299 0.79836660 1 0 -0.128105 0 3.748447 0 0 -0.100509 0 3.989981 0 0 -0.108322 0 4.012506 0 0 -0.026186 -0.095626 0 3.975318 0
|
| 113 |
+
C C65 1 0.90939149 0.16346888 0.22741457 1 0 -0.062302 0 3.766365 0 0 -0.085513 0 4.016117 0 0 -0.083765 0 4.035474 0 0 -0.092588 -0.086628 0 4.002799 0
|
| 114 |
+
C C66 1 0.09060726 0.83652999 0.77258076 1 0 -0.062083 0 3.766295 0 0 -0.085219 0 4.016075 0 0 -0.083466 0 4.035435 0 0 -0.092468 -0.086323 0 4.002763 0
|
| 115 |
+
C C67 1 0.74586349 0.07059184 0.18506740 1 0 -0.152823 0 3.726112 0 0 -0.169569 0 3.969282 0 0 -0.174061 0 3.989618 0 0 -0.098149 -0.166748 0 3.955921 0
|
| 116 |
+
C C68 1 0.25413627 0.92940260 0.81492917 1 0 -0.152927 0 3.726397 0 0 -0.169652 0 3.969552 0 0 -0.174144 0 3.989886 0 0 -0.098187 -0.16683 0 3.956189 0
|
| 117 |
+
C C69 1 0.71925298 0.93029866 0.11742400 1 0 0.156763 0 3.742794 0 0 0.184501 0 3.972465 0 0 0.187054 0 3.996188 0 0 -0.005577 0.182874 0 3.956247 0
|
| 118 |
+
C C70 1 0.28074957 0.06969689 0.88257298 1 0 0.156795 0 3.74295 0 0 0.184469 0 3.972703 0 0 0.187022 0 3.996425 0 0 -0.005605 0.182841 0 3.956482 0
|
| 119 |
+
C C71 1 0.86066619 0.88413443 0.09578856 1 0 -0.130785 0 3.719999 0 0 -0.150443 0 3.967253 0 0 -0.154771 0 3.987855 0 0 -0.09554 -0.147492 0 3.952503 0
|
| 120 |
+
C C72 1 0.13933794 0.11586220 0.90421041 1 0 -0.130797 0 3.720155 0 0 -0.150425 0 3.96741 0 0 -0.154751 0 3.98801 0 0 -0.095528 -0.147474 0 3.952662 0
|
| 121 |
+
C C73 1 0.02414371 0.97662468 0.13674712 1 0 -0.068783 0 3.798228 0 0 -0.093002 0 4.049597 0 0 -0.091909 0 4.070107 0 0 -0.089408 -0.09392 0 4.036323 0
|
| 122 |
+
C C74 1 0.97585870 0.02337413 0.86325281 1 0 -0.068908 0 3.798217 0 0 -0.093085 0 4.049632 0 0 -0.091985 0 4.070143 0 0 -0.08946 -0.094002 0 4.036355 0
|
| 123 |
+
C C75 1 0.54422795 0.83243689 0.06479261 1 0 -0.340352 0 3.723149 0 0 -0.421954 0 3.957215 0 0 -0.424515 0 3.966438 0 0 -0.239906 -0.41991 0 3.950904 0
|
| 124 |
+
C C76 1 0.45577495 0.16755977 0.93520369 1 0 -0.340432 0 3.723209 0 0 -0.42201 0 3.957282 0 0 -0.424574 0 3.966506 0 0 -0.239943 -0.419972 0 3.950985 0
|
| 125 |
+
S S77 1 0.25650350 0.24109331 0.24422132 1 0 1.293166 0 5.665243 0 0 1.197587 0 6.186326 0 0 1.245692 0 6.162023 0 0 0.501665 1.164571 0 6.20194 0
|
| 126 |
+
S S78 1 0.74349719 0.75890771 0.75577788 1 0 1.29325 0 5.66506 0 0 1.1977 0 6.186164 0 0 1.245809 0 6.161851 0 0 0.501677 1.164684 0 6.201772 0
|
| 127 |
+
N N79 1 0.31292965 0.47962927 0.63293350 1 0 -0.3794 0 3.23184 0 0 -0.304272 0 3.511897 0 0 -0.323747 0 3.528842 0 0 -0.358533 -0.290891 0 3.500052 0
|
| 128 |
+
N N80 1 0.68707470 0.52037164 0.36707288 1 0 -0.3792 0 3.231825 0 0 -0.304059 0 3.51188 0 0 -0.323538 0 3.528841 0 0 -0.358428 -0.290675 0 3.500027 0
|
| 129 |
+
N N81 1 0.19142489 0.49956236 0.78828197 1 0 -0.06908 0 3.566367 0 0 0.027083 0 3.785007 0 0 0.011975 0 3.811981 0 0 -0.24446 0.037389 0 3.765263 0
|
| 130 |
+
N N82 1 0.80857687 0.50044191 0.21172116 1 0 -0.069113 0 3.566255 0 0 0.027059 0 3.784916 0 0 0.011951 0 3.811898 0 0 -0.244434 0.037366 0 3.765176 0
|
| 131 |
+
N N83 1 0.39555372 0.68359827 0.43882633 1 0 -0.390074 0 3.268419 0 0 -0.314688 0 3.551593 0 0 -0.334976 0 3.568896 0 0 -0.362659 -0.300936 0 3.539576 0
|
| 132 |
+
N N84 1 0.60444090 0.31640272 0.56117314 1 0 -0.390024 0 3.26825 0 0 -0.314618 0 3.551398 0 0 -0.334909 0 3.568702 0 0 -0.362681 -0.300866 0 3.539382 0
|
| 133 |
+
N N85 1 0.30619467 0.88277429 0.45198738 1 0 -0.053928 0 3.567748 0 0 0.040571 0 3.785188 0 0 0.026076 0 3.811821 0 0 -0.241707 0.050084 0 3.767027 0
|
| 134 |
+
N N86 1 0.69379924 0.11722447 0.54801259 1 0 -0.054068 0 3.56769 0 0 0.040469 0 3.785133 0 0 0.025972 0 3.811763 0 0 -0.24166 0.049996 0 3.766961 0
|
| 135 |
+
O O87 1 0.26463171 0.31008447 0.36737922 1 0 -0.696243 0 2.001929 0 0 -0.634068 0 2.27838 0 0 -0.655913 0 2.261561 0 0 -0.354458 -0.618817 0 2.289382 0
|
| 136 |
+
O O88 1 0.73536482 0.68991878 0.63261815 1 0 -0.696314 0 2.001892 0 0 -0.634094 0 2.278294 0 0 -0.655939 0 2.261469 0 0 -0.354445 -0.618857 0 2.289331 0
|
| 137 |
+
O O89 1 0.26866381 0.34860285 0.16485645 1 0 -0.676359 0 1.923801 0 0 -0.62648 0 2.166424 0 0 -0.64768 0 2.153381 0 0 -0.353355 -0.611573 0 2.174953 0
|
| 138 |
+
O O90 1 0.73134223 0.65139601 0.83514129 1 0 -0.676379 0 1.923782 0 0 -0.626468 0 2.166361 0 0 -0.64766 0 2.153309 0 0 -0.353376 -0.611561 0 2.174893 0
|
| 139 |
+
O O91 1 0.37449167 0.15144722 0.23258911 1 0 -0.681244 0 1.946124 0 0 -0.637552 0 2.204233 0 0 -0.657839 0 2.190682 0 0 -0.351485 -0.623272 0 2.213212 0
|
| 140 |
+
O O92 1 0.62550989 0.84855264 0.76741345 1 0 -0.681292 0 1.946087 0 0 -0.63762 0 2.204233 0 0 -0.657908 0 2.190677 0 0 -0.351476 -0.62334 0 2.213212 0
|
qmof_database/relaxed_structures/qmof-1700e53.cif
ADDED
|
@@ -0,0 +1,133 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Cd2H18C10O13
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.56747012
|
| 5 |
+
_cell_length_b 9.51996588
|
| 6 |
+
_cell_length_c 11.02552894
|
| 7 |
+
_cell_angle_alpha 89.34504975
|
| 8 |
+
_cell_angle_beta 83.64176089
|
| 9 |
+
_cell_angle_gamma 65.88616822
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Cd2H18C10O13
|
| 12 |
+
_chemical_formula_sum 'Cd4 H36 C20 O26'
|
| 13 |
+
_cell_volume 815.17494932
|
| 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 0.32054833 0.94091794 0.99503202 1 0 1.266466 0 1.531163 0 0 1.093911 0 1.962444 0 0 1.153959 0 1.902148 0 0 0.779101 1.050529 0 2.004035 0
|
| 49 |
+
Cd Cd1 1 0.67945512 0.05908160 0.00496420 1 0 1.266472 0 1.531069 0 0 1.093937 0 1.962326 0 0 1.153985 0 1.902032 0 0 0.779109 1.050531 0 2.003967 0
|
| 50 |
+
Cd Cd2 1 0.30974615 0.78918348 0.47458637 1 0 1.218463 0 1.50913 0 0 1.04213 0 1.927949 0 0 1.104534 0 1.868333 0 0 0.767662 0.997857 0 1.968666 0
|
| 51 |
+
Cd Cd3 1 0.69024631 0.21081948 0.52541163 1 0 1.218489 0 1.509117 0 0 1.042161 0 1.92792 0 0 1.104567 0 1.868304 0 0 0.767658 0.997884 0 1.96864 0
|
| 52 |
+
H H4 1 0.09804836 0.40766706 0.12708995 1 0 0.086691 0 0.908974 0 0 0.10395 0 0.963884 0 0 0.104669 0 0.964793 0 0 0.112032 0.103243 0 0.963585 0
|
| 53 |
+
H H5 1 0.90195163 0.59233496 0.87291194 1 0 0.0867 0 0.908997 0 0 0.103947 0 0.963921 0 0 0.104673 0 0.964822 0 0 0.112028 0.103237 0 0.963624 0
|
| 54 |
+
H H6 1 0.10998780 0.34579138 0.34039971 1 0 0.102378 0 0.909715 0 0 0.113174 0 0.970271 0 0 0.116134 0 0.968167 0 0 0.112851 0.110905 0 0.972093 0
|
| 55 |
+
H H7 1 0.89000642 0.65421295 0.65960353 1 0 0.102354 0 0.90972 0 0 0.113167 0 0.97029 0 0 0.116129 0 0.968183 0 0 0.112833 0.110893 0 0.972116 0
|
| 56 |
+
H H8 1 0.89664900 0.64902032 0.07016262 1 0 0.077961 0 0.957443 0 0 0.089825 0 1.02289 0 0 0.091247 0 1.023188 0 0 0.1039 0.08886 0 1.022833 0
|
| 57 |
+
H H9 1 0.10335256 0.35097835 0.92984197 1 0 0.077947 0 0.957465 0 0 0.089845 0 1.022874 0 0 0.09127 0 1.023174 0 0 0.103894 0.088877 0 1.022821 0
|
| 58 |
+
H H10 1 0.92906254 0.61939532 0.41596681 1 0 0.090519 0 0.947411 0 0 0.102578 0 1.015979 0 0 0.104453 0 1.015546 0 0 0.095205 0.10125 0 1.016175 0
|
| 59 |
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H H11 1 0.07093447 0.38060553 0.58403539 1 0 0.090515 0 0.947391 0 0 0.102584 0 1.015959 0 0 0.104458 0 1.015524 0 0 0.095218 0.10125 0 1.016165 0
|
| 60 |
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H H12 1 0.06344358 0.59609575 0.27897663 1 0 0.081047 0 0.922997 0 0 0.100074 0 0.98152 0 0 0.101595 0 0.980927 0 0 0.094262 0.098865 0 0.982227 0
|
| 61 |
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H H13 1 0.93655234 0.40390744 0.72102650 1 0 0.081084 0 0.922872 0 0 0.100146 0 0.981368 0 0 0.101672 0 0.980771 0 0 0.094278 0.098936 0 0.982078 0
|
| 62 |
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H H14 1 0.80999842 0.80272543 0.24306689 1 0 0.087664 0 0.921226 0 0 0.098936 0 0.981144 0 0 0.101132 0 0.980009 0 0 0.106412 0.097166 0 0.982484 0
|
| 63 |
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H H15 1 0.18999794 0.19727426 0.75693540 1 0 0.087636 0 0.921226 0 0 0.098925 0 0.981126 0 0 0.101122 0 0.979991 0 0 0.106412 0.097151 0 0.982466 0
|
| 64 |
+
H H16 1 0.84129431 0.42863806 0.02327346 1 0 0.059809 0 0.98841 0 0 0.074605 0 1.061562 0 0 0.076242 0 1.05979 0 0 0.08952 0.073211 0 1.063277 0
|
| 65 |
+
H H17 1 0.15870504 0.57136280 0.97672853 1 0 0.059877 0 0.988483 0 0 0.074681 0 1.061629 0 0 0.076321 0 1.059851 0 0 0.08954 0.073284 0 1.063352 0
|
| 66 |
+
H H18 1 0.72600717 0.43807800 0.16797604 1 0 0.09464 0 0.926098 0 0 0.112827 0 0.984679 0 0 0.114721 0 0.983545 0 0 0.097201 0.111216 0 0.985944 0
|
| 67 |
+
H H19 1 0.27399324 0.56192059 0.83202684 1 0 0.094591 0 0.926143 0 0 0.112792 0 0.984735 0 0 0.114668 0 0.983622 0 0 0.097194 0.111183 0 0.985992 0
|
| 68 |
+
H H20 1 0.26952784 0.08645446 0.55314918 1 0 0.427135 0 0.880048 0 0 0.391977 0 0.950214 0 0 0.404239 0 0.932569 0 0 0.284916 0.38331 0 0.962645 0
|
| 69 |
+
H H21 1 0.73046748 0.91354746 0.44685132 1 0 0.427194 0 0.88001 0 0 0.392045 0 0.950157 0 0 0.404307 0 0.932513 0 0 0.284948 0.383376 0 0.962591 0
|
| 70 |
+
H H22 1 0.08891434 0.06957498 0.59066530 1 0 0.425829 0 0.872045 0 0 0.396421 0 0.932936 0 0 0.407048 0 0.917654 0 0 0.288371 0.388875 0 0.943777 0
|
| 71 |
+
H H23 1 0.91107814 0.93042792 0.40933088 1 0 0.425821 0 0.872058 0 0 0.396413 0 0.932953 0 0 0.407039 0 0.917671 0 0 0.288382 0.388864 0 0.943799 0
|
| 72 |
+
H H24 1 0.59683911 0.75557876 0.56861829 1 0 0.418139 0 0.883764 0 0 0.390242 0 0.942289 0 0 0.399802 0 0.928302 0 0 0.296235 0.383562 0 0.952027 0
|
| 73 |
+
H H25 1 0.40315673 0.24442205 0.43138311 1 0 0.418143 0 0.883749 0 0 0.390254 0 0.942259 0 0 0.399813 0 0.928274 0 0 0.296245 0.383576 0 0.951994 0
|
| 74 |
+
H H26 1 0.64010131 0.58411112 0.59441457 1 0 0.441697 0 0.844064 0 0 0.414218 0 0.900947 0 0 0.423806 0 0.886928 0 0 0.301094 0.407488 0 0.910763 0
|
| 75 |
+
H H27 1 0.35990317 0.41588625 0.40558526 1 0 0.441643 0 0.844134 0 0 0.414183 0 0.900986 0 0 0.423766 0 0.886975 0 0 0.30109 0.407451 0 0.910804 0
|
| 76 |
+
H H28 1 0.14931309 0.83213993 0.24425606 1 0 0.437375 0 0.856702 0 0 0.407431 0 0.916938 0 0 0.417788 0 0.902019 0 0 0.295339 0.400069 0 0.927525 0
|
| 77 |
+
H H29 1 0.85068576 0.16786192 0.75574140 1 0 0.437327 0 0.856747 0 0 0.407383 0 0.916985 0 0 0.417739 0 0.902068 0 0 0.295343 0.400021 0 0.927572 0
|
| 78 |
+
H H30 1 0.12671545 0.98857575 0.30183717 1 0 0.440372 0 0.842593 0 0 0.407464 0 0.915698 0 0 0.417516 0 0.901229 0 0 0.301282 0.400277 0 0.926044 0
|
| 79 |
+
H H31 1 0.87328043 0.01142489 0.69815969 1 0 0.440347 0 0.842638 0 0 0.407431 0 0.915746 0 0 0.417484 0 0.901276 0 0 0.301287 0.400246 0 0.926088 0
|
| 80 |
+
H H32 1 0.42716242 0.79701528 0.75506747 1 0 0.454018 0 0.829216 0 0 0.427829 0 0.88243 0 0 0.438094 0 0.867545 0 0 0.301906 0.420465 0 0.893126 0
|
| 81 |
+
H H33 1 0.57283901 0.20297851 0.24493004 1 0 0.454062 0 0.829156 0 0 0.42788 0 0.882357 0 0 0.438144 0 0.867473 0 0 0.301947 0.420519 0 0.893046 0
|
| 82 |
+
H H34 1 0.23172103 0.83645307 0.77029871 1 0 0.441859 0 0.849495 0 0 0.410175 0 0.913718 0 0 0.421033 0 0.897904 0 0 0.299843 0.402289 0 0.925244 0
|
| 83 |
+
H H35 1 0.76828051 0.16354299 0.22969781 1 0 0.441872 0 0.84949 0 0 0.410172 0 0.91374 0 0 0.421031 0 0.897924 0 0 0.299839 0.402271 0 0.925282 0
|
| 84 |
+
H H36 1 0.30626728 0.67544755 0.06940857 1 0 0.450735 0 0.803763 0 0 0.424752 0 0.868269 0 0 0.434102 0 0.857594 0 0 0.319841 0.418214 0 0.875673 0
|
| 85 |
+
H H37 1 0.69373733 0.32455206 0.93058936 1 0 0.450757 0 0.803705 0 0 0.424777 0 0.868211 0 0 0.434127 0 0.857534 0 0 0.319847 0.418238 0 0.875616 0
|
| 86 |
+
H H38 1 0.11001228 0.78162812 0.04122707 1 0 0.436184 0 0.869129 0 0 0.399369 0 0.942336 0 0 0.411341 0 0.92508 0 0 0.289851 0.390888 0 0.954568 0
|
| 87 |
+
H H39 1 0.88999359 0.21837384 0.95877158 1 0 0.436219 0 0.86907 0 0 0.399403 0 0.942269 0 0 0.411375 0 0.925013 0 0 0.289881 0.390921 0 0.954504 0
|
| 88 |
+
C C40 1 0.00055980 0.36893126 0.17162738 1 0 -0.12101 0 3.658486 0 0 -0.125933 0 3.898957 0 0 -0.131025 0 3.913132 0 0 -0.087637 -0.122255 0 3.889126 0
|
| 89 |
+
C C41 1 0.99944412 0.63106735 0.82837518 1 0 -0.121049 0 3.658589 0 0 -0.125955 0 3.899106 0 0 -0.13105 0 3.913278 0 0 -0.087631 -0.122272 0 3.889266 0
|
| 90 |
+
C C42 1 0.63039249 0.72671996 0.06941440 1 0 0.675346 0 3.837108 0 0 0.621548 0 4.140803 0 0 0.655424 0 4.136058 0 0 0.201776 0.598423 0 4.143114 0
|
| 91 |
+
C C43 1 0.36961149 0.27327843 0.93058181 1 0 0.675296 0 3.837172 0 0 0.621507 0 4.140859 0 0 0.655388 0 4.136112 0 0 0.201744 0.598384 0 4.143168 0
|
| 92 |
+
C C44 1 0.98421613 0.41198561 0.30719083 1 0 -0.120869 0 3.616851 0 0 -0.126738 0 3.857785 0 0 -0.132467 0 3.871367 0 0 -0.083551 -0.122949 0 3.848533 0
|
| 93 |
+
C C45 1 0.01578323 0.58801522 0.69281026 1 0 -0.12084 0 3.616802 0 0 -0.126768 0 3.857887 0 0 -0.132495 0 3.871465 0 0 -0.083551 -0.12297 0 3.848621 0
|
| 94 |
+
C C46 1 0.79233355 0.63163694 0.12721005 1 0 -0.120524 0 3.639575 0 0 -0.125726 0 3.876541 0 0 -0.131157 0 3.890605 0 0 -0.091193 -0.122053 0 3.866856 0
|
| 95 |
+
C C47 1 0.20766917 0.36836177 0.87279534 1 0 -0.120454 0 3.639449 0 0 -0.125681 0 3.876483 0 0 -0.131125 0 3.890563 0 0 -0.091167 -0.12201 0 3.866795 0
|
| 96 |
+
C C48 1 0.94685639 0.58354781 0.31961860 1 0 -0.121787 0 3.611501 0 0 -0.173505 0 3.871009 0 0 -0.173122 0 3.882741 0 0 -0.159786 -0.173505 0 3.862758 0
|
| 97 |
+
C C49 1 0.05313784 0.41645648 0.68038373 1 0 -0.121808 0 3.611359 0 0 -0.17357 0 3.870911 0 0 -0.173186 0 3.882641 0 0 -0.159833 -0.173576 0 3.862668 0
|
| 98 |
+
C C50 1 0.86240925 0.35892839 0.38623983 1 0 0.685944 0 3.803931 0 0 0.630091 0 4.107454 0 0 0.66429 0 4.1024 0 0 0.209549 0.606841 0 4.110061 0
|
| 99 |
+
C C51 1 0.13759222 0.64106790 0.61376303 1 0 0.686088 0 3.803532 0 0 0.630189 0 4.107189 0 0 0.664387 0 4.102128 0 0 0.209659 0.606934 0 4.109795 0
|
| 100 |
+
C C52 1 0.79373601 0.69444767 0.25482041 1 0 -0.125367 0 3.606968 0 0 -0.130595 0 3.846996 0 0 -0.136325 0 3.860693 0 0 -0.08728 -0.126536 0 3.837615 0
|
| 101 |
+
C C53 1 0.20625928 0.30555435 0.74518281 1 0 -0.125339 0 3.606769 0 0 -0.130511 0 3.846771 0 0 -0.13624 0 3.860475 0 0 -0.087244 -0.126435 0 3.837368 0
|
| 102 |
+
C C54 1 0.62606822 0.73879833 0.33751496 1 0 0.679328 0 3.821089 0 0 0.62358 0 4.123418 0 0 0.65758 0 4.118577 0 0 0.209876 0.600436 0 4.125957 0
|
| 103 |
+
C C55 1 0.37392960 0.26120839 0.66248969 1 0 0.679366 0 3.820926 0 0 0.623575 0 4.123319 0 0 0.657573 0 4.118475 0 0 0.209859 0.60043 0 4.125856 0
|
| 104 |
+
C C56 1 0.08586791 0.19824775 0.13707073 1 0 0.665886 0 3.839464 0 0 0.607575 0 4.14965 0 0 0.641493 0 4.143346 0 0 0.203461 0.584489 0 4.153077 0
|
| 105 |
+
C C57 1 0.91413952 0.80175088 0.86293151 1 0 0.665768 0 3.839559 0 0 0.607504 0 4.14968 0 0 0.641423 0 4.14338 0 0 0.203457 0.584418 0 4.153099 0
|
| 106 |
+
C C58 1 0.83215617 0.46059415 0.11962778 1 0 -0.141697 0 3.696993 0 0 -0.196866 0 3.954071 0 0 -0.196854 0 3.966759 0 0 -0.176397 -0.196705 0 3.945409 0
|
| 107 |
+
C C59 1 0.16784592 0.53940337 0.88037681 1 0 -0.141706 0 3.697158 0 0 -0.196962 0 3.954398 0 0 -0.19693 0 3.96708 0 0 -0.176408 -0.196803 0 3.945737 0
|
| 108 |
+
O O60 1 0.59331509 0.83988975 0.42338200 1 0 -0.667393 0 2.012637 0 0 -0.593006 0 2.229435 0 0 -0.621865 0 2.218918 0 0 -0.317735 -0.57283 0 2.236009 0
|
| 109 |
+
O O61 1 0.40668265 0.16011457 0.57662002 1 0 -0.667469 0 2.012565 0 0 -0.593065 0 2.229392 0 0 -0.621926 0 2.218872 0 0 -0.317738 -0.572896 0 2.23597 0
|
| 110 |
+
O O62 1 0.18753257 0.04501407 0.52618286 1 0 -0.84252 0 1.858824 0 0 -0.774806 0 2.056448 0 0 -0.799687 0 2.021048 0 0 -0.593156 -0.757386 0 2.08091 0
|
| 111 |
+
O O63 1 0.81246457 0.95498895 0.47381562 1 0 -0.842585 0 1.858883 0 0 -0.774848 0 2.056456 0 0 -0.799743 0 2.02109 0 0 -0.593176 -0.757425 0 2.080923 0
|
| 112 |
+
O O64 1 0.52459245 0.67472313 0.32240717 1 0 -0.619199 0 1.947647 0 0 -0.5481 0 2.18239 0 0 -0.579026 0 2.173092 0 0 -0.318914 -0.526464 0 2.187955 0
|
| 113 |
+
O O65 1 0.47540625 0.32527660 0.67759583 1 0 -0.619163 0 1.947707 0 0 -0.548061 0 2.182475 0 0 -0.57899 0 2.173185 0 0 -0.318893 -0.52643 0 2.188043 0
|
| 114 |
+
O O66 1 0.56370428 0.68914483 0.62594896 1 0 -0.840305 0 1.806667 0 0 -0.782743 0 1.959836 0 0 -0.803203 0 1.928396 0 0 -0.576348 -0.768126 0 1.981581 0
|
| 115 |
+
O O67 1 0.43629900 0.31085263 0.37405370 1 0 -0.840257 0 1.806773 0 0 -0.7827 0 1.959925 0 0 -0.803159 0 1.928491 0 0 -0.576351 -0.768085 0 1.981669 0
|
| 116 |
+
O O68 1 0.57143225 0.87560796 0.08236283 1 0 -0.708559 0 2.065118 0 0 -0.626777 0 2.33058 0 0 -0.662048 0 2.31968 0 0 -0.343016 -0.601861 0 2.337065 0
|
| 117 |
+
O O69 1 0.42856650 0.12439158 0.91763472 1 0 -0.708545 0 2.065136 0 0 -0.62676 0 2.330578 0 0 -0.662026 0 2.31967 0 0 -0.343021 -0.601844 0 2.337061 0
|
| 118 |
+
O O70 1 0.11447813 0.89192596 0.32372009 1 0 -0.836685 0 1.882127 0 0 -0.765103 0 2.070425 0 0 -0.789795 0 2.037972 0 0 -0.564675 -0.747536 0 2.093077 0
|
| 119 |
+
O O71 1 0.88551775 0.10807468 0.67627678 1 0 -0.836621 0 1.882199 0 0 -0.765033 0 2.070479 0 0 -0.789724 0 2.03803 0 0 -0.564689 -0.747469 0 2.093127 0
|
| 120 |
+
O O72 1 0.55830386 0.66295252 0.01016231 1 0 -0.626924 0 1.90542 0 0 -0.571813 0 2.128542 0 0 -0.597393 0 2.118677 0 0 -0.322858 -0.553777 0 2.134666 0
|
| 121 |
+
O O73 1 0.44170600 0.33704582 0.98983156 1 0 -0.6269 0 1.905397 0 0 -0.571805 0 2.128527 0 0 -0.597385 0 2.118659 0 0 -0.322837 -0.553767 0 2.13465 0
|
| 122 |
+
O O74 1 0.31697975 0.86785058 0.80123015 1 0 -0.852794 0 1.835347 0 0 -0.788825 0 2.029156 0 0 -0.811512 0 1.992561 0 0 -0.587837 -0.772967 0 2.055442 0
|
| 123 |
+
O O75 1 0.68302124 0.13214666 0.19876728 1 0 -0.852874 0 1.835255 0 0 -0.788909 0 2.029075 0 0 -0.811595 0 1.992478 0 0 -0.587889 -0.773031 0 2.055396 0
|
| 124 |
+
O O76 1 0.79253575 0.42181608 0.49066230 1 0 -0.661854 0 1.967235 0 0 -0.597608 0 2.207355 0 0 -0.626984 0 2.197894 0 0 -0.318205 -0.577146 0 2.213147 0
|
| 125 |
+
O O77 1 0.20745859 0.57817523 0.50933231 1 0 -0.661897 0 1.966912 0 0 -0.597683 0 2.20711 0 0 -0.627058 0 2.197651 0 0 -0.31826 -0.577222 0 2.212907 0
|
| 126 |
+
O O78 1 0.20384879 0.76999909 0.09407367 1 0 -0.844964 0 1.883129 0 0 -0.778028 0 2.07892 0 0 -0.801079 0 2.04694 0 0 -0.558895 -0.761464 0 2.101013 0
|
| 127 |
+
O O79 1 0.79615761 0.23000171 0.90592496 1 0 -0.845006 0 1.88303 0 0 -0.778085 0 2.078851 0 0 -0.801134 0 2.046868 0 0 -0.558952 -0.76152 0 2.100951 0
|
| 128 |
+
O O80 1 0.84423268 0.24016374 0.34795371 1 0 -0.680617 0 2.051946 0 0 -0.601013 0 2.294019 0 0 -0.633593 0 2.284881 0 0 -0.322274 -0.578248 0 2.299613 0
|
| 129 |
+
O O81 1 0.15576840 0.75983320 0.65203555 1 0 -0.680684 0 2.051915 0 0 -0.601007 0 2.293923 0 0 -0.633595 0 2.284815 0 0 -0.322334 -0.578251 0 2.299537 0
|
| 130 |
+
O O82 1 0.05300307 0.15265508 0.03593950 1 0 -0.687391 0 2.018637 0 0 -0.607697 0 2.261381 0 0 -0.639611 0 2.250783 0 0 -0.332916 -0.585275 0 2.268096 0
|
| 131 |
+
O O83 1 0.94700150 0.84734462 0.96406115 1 0 -0.687306 0 2.018773 0 0 -0.607625 0 2.261494 0 0 -0.639537 0 2.250895 0 0 -0.332887 -0.585205 0 2.268211 0
|
| 132 |
+
O O84 1 0.20242115 0.10795610 0.19594589 1 0 -0.625045 0 1.945507 0 0 -0.56983 0 2.177493 0 0 -0.595519 0 2.167274 0 0 -0.318801 -0.551649 0 2.18389 0
|
| 133 |
+
O O85 1 0.79758117 0.89204596 0.80405670 1 0 -0.625044 0 1.945441 0 0 -0.569845 0 2.177405 0 0 -0.595537 0 2.167191 0 0 -0.318843 -0.551659 0 2.183797 0
|
qmof_database/relaxed_structures/qmof-1938adc.cif
ADDED
|
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| 1 |
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# generated using pymatgen
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| 2 |
+
data_ZnH19C26(NO2)3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.22787438
|
| 5 |
+
_cell_length_b 10.86423405
|
| 6 |
+
_cell_length_c 12.80172336
|
| 7 |
+
_cell_angle_alpha 79.39783635
|
| 8 |
+
_cell_angle_beta 63.11722929
|
| 9 |
+
_cell_angle_gamma 60.81003660
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH19C26(NO2)3
|
| 12 |
+
_chemical_formula_sum 'Zn2 H38 C52 N6 O12'
|
| 13 |
+
_cell_volume 1106.43221371
|
| 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 0.50512694 0.80485746 0.39011257 1 0 1.093117 0 1.700686 0 0 0.911497 0 2.159708 0 0 0.963882 0 2.097881 0 0 0.684997 0.874717 0 2.201855 0
|
| 49 |
+
Zn Zn1 1 0.49487475 0.19515296 0.60988213 1 0 1.09315 0 1.70062 0 0 0.911556 0 2.159602 0 0 0.963948 0 2.097778 0 0 0.685042 0.874772 0 2.201745 0
|
| 50 |
+
H H2 1 0.16994042 0.65210073 0.53622863 1 0 0.342741 0 0.894489 0 0 0.323403 0 0.956259 0 0 0.332131 0 0.948399 0 0 0.31694 0.31723 0 0.961773 0
|
| 51 |
+
H H3 1 0.83006204 0.34792151 0.46377483 1 0 0.342648 0 0.89459 0 0 0.323351 0 0.956316 0 0 0.332072 0 0.948465 0 0 0.316981 0.317222 0 0.961753 0
|
| 52 |
+
H H4 1 0.85523852 0.60645196 0.22951599 1 0 0.091077 0 0.929985 0 0 0.101181 0 0.989422 0 0 0.104022 0 0.987033 0 0 0.123567 0.099005 0 0.991153 0
|
| 53 |
+
H H5 1 0.14476052 0.39355659 0.77048919 1 0 0.091105 0 0.929859 0 0 0.101231 0 0.989273 0 0 0.104073 0 0.986886 0 0 0.123558 0.099054 0 0.991 0
|
| 54 |
+
H H6 1 0.13990282 0.51258803 0.21787487 1 0 0.105518 0 0.949633 0 0 0.119017 0 1.003057 0 0 0.121788 0 1.003234 0 0 0.110818 0.116964 0 1.003146 0
|
| 55 |
+
H H7 1 0.86010048 0.48740535 0.78212253 1 0 0.105551 0 0.949655 0 0 0.119068 0 1.00304 0 0 0.121839 0 1.003216 0 0 0.110822 0.117 0 1.003148 0
|
| 56 |
+
H H8 1 0.17446307 0.58162854 0.37596061 1 0 0.102949 0 0.974123 0 0 0.110247 0 1.042048 0 0 0.113034 0 1.040266 0 0 0.109563 0.108045 0 1.043702 0
|
| 57 |
+
H H9 1 0.82555819 0.41838463 0.62402090 1 0 0.102888 0 0.974181 0 0 0.110268 0 1.042036 0 0 0.113064 0 1.040224 0 0 0.109579 0.108063 0 1.043694 0
|
| 58 |
+
H H10 1 0.64199469 0.81547771 0.54751471 1 0 0.091313 0 1.003018 0 0 0.09852 0 1.069595 0 0 0.101701 0 1.06616 0 0 0.123825 0.096179 0 1.072093 0
|
| 59 |
+
H H11 1 0.35802086 0.18452677 0.45248447 1 0 0.09135 0 1.002967 0 0 0.098568 0 1.069562 0 0 0.101751 0 1.066122 0 0 0.123781 0.096227 0 1.072061 0
|
| 60 |
+
H H12 1 0.59061733 0.87826870 0.92221984 1 0 0.112306 0 0.948652 0 0 0.122004 0 1.009199 0 0 0.125426 0 1.007128 0 0 0.105651 0.119582 0 1.010476 0
|
| 61 |
+
H H13 1 0.40937969 0.12171573 0.07778606 1 0 0.112221 0 0.94854 0 0 0.12188 0 1.009173 0 0 0.125309 0 1.007087 0 0 0.105601 0.119459 0 1.010457 0
|
| 62 |
+
H H14 1 0.73862934 0.82173734 0.04862128 1 0 0.09549 0 0.943565 0 0 0.109213 0 0.997808 0 0 0.112166 0 0.996282 0 0 0.099739 0.10691 0 0.999266 0
|
| 63 |
+
H H15 1 0.26136103 0.17823173 0.95138213 1 0 0.095549 0 0.943456 0 0 0.109292 0 0.997664 0 0 0.112281 0 0.996096 0 0 0.099762 0.106988 0 0.99912 0
|
| 64 |
+
H H16 1 0.04502352 0.70319540 0.96291119 1 0 0.075016 0 0.985068 0 0 0.08703 0 1.046661 0 0 0.088717 0 1.04741 0 0 0.091389 0.085796 0 1.046167 0
|
| 65 |
+
H H17 1 0.95497052 0.29677976 0.03710603 1 0 0.075052 0 0.985345 0 0 0.087021 0 1.046948 0 0 0.088709 0 1.047694 0 0 0.091399 0.085789 0 1.046452 0
|
| 66 |
+
H H18 1 0.21395910 0.64096492 0.75043161 1 0 0.109795 0 0.975292 0 0 0.120732 0 1.032319 0 0 0.122615 0 1.032848 0 0 0.102808 0.119501 0 1.031699 0
|
| 67 |
+
H H19 1 0.78601493 0.35903952 0.24957935 1 0 0.109706 0 0.975095 0 0 0.12072 0 1.032046 0 0 0.122602 0 1.032578 0 0 0.10278 0.119489 0 1.03143 0
|
| 68 |
+
H H20 1 0.95063651 0.02791166 0.60321038 1 0 0.108107 0 0.939087 0 0 0.11574 0 1.004273 0 0 0.119371 0 1.001012 0 0 0.10603 0.113098 0 1.006674 0
|
| 69 |
+
H H21 1 0.04936813 0.97209144 0.39678326 1 0 0.10811 0 0.939133 0 0 0.115742 0 1.004302 0 0 0.119375 0 1.001041 0 0 0.106051 0.113057 0 1.006763 0
|
| 70 |
+
H H22 1 0.67987316 0.15321678 0.77378176 1 0 0.121422 0 0.947094 0 0 0.133204 0 1.002701 0 0 0.13669 0 1.001301 0 0 0.108238 0.130695 0 1.004031 0
|
| 71 |
+
H H23 1 0.32013122 0.84679497 0.22620876 1 0 0.121355 0 0.947194 0 0 0.133158 0 1.002775 0 0 0.136643 0 1.001378 0 0 0.10825 0.130644 0 1.004114 0
|
| 72 |
+
H H24 1 0.93422827 0.13276845 0.97287973 1 0 0.106946 0 0.974735 0 0 0.11689 0 1.036787 0 0 0.119756 0 1.036615 0 0 0.102083 0.114752 0 1.037209 0
|
| 73 |
+
H H25 1 0.06577324 0.86723014 0.02711855 1 0 0.106927 0 0.97471 0 0 0.116875 0 1.036774 0 0 0.119745 0 1.036596 0 0 0.102079 0.114737 0 1.037189 0
|
| 74 |
+
H H26 1 0.20315935 0.00956918 0.80371454 1 0 0.094603 0 0.960819 0 0 0.106943 0 1.019922 0 0 0.1096 0 1.018134 0 0 0.103131 0.104741 0 1.021786 0
|
| 75 |
+
H H27 1 0.79684151 0.99041442 0.19628778 1 0 0.09468 0 0.96074 0 0 0.106996 0 1.019851 0 0 0.109655 0 1.018061 0 0 0.103147 0.104796 0 1.021723 0
|
| 76 |
+
H H28 1 0.72415529 0.41996342 0.92808056 1 0 0.101431 0 0.975505 0 0 0.111824 0 1.036463 0 0 0.114659 0 1.036214 0 0 0.101872 0.109813 0 1.036841 0
|
| 77 |
+
H H29 1 0.27584279 0.58004057 0.07192931 1 0 0.101403 0 0.975431 0 0 0.111817 0 1.036382 0 0 0.114653 0 1.036132 0 0 0.10186 0.109802 0 1.036768 0
|
| 78 |
+
H H30 1 0.64753935 0.58863259 0.07962840 1 0 0.101849 0 0.944013 0 0 0.109299 0 1.009744 0 0 0.112842 0 1.00709 0 0 0.104787 0.106831 0 1.011433 0
|
| 79 |
+
H H31 1 0.35247276 0.41135946 0.92038258 1 0 0.101883 0 0.944032 0 0 0.109231 0 1.009879 0 0 0.112762 0 1.007256 0 0 0.104774 0.106792 0 1.011534 0
|
| 80 |
+
H H32 1 0.41555746 0.36769734 0.35004637 1 0 0.092516 0 0.967616 0 0 0.099808 0 1.036468 0 0 0.102877 0 1.034025 0 0 0.100089 0.097567 0 1.03844 0
|
| 81 |
+
H H33 1 0.58443876 0.63229501 0.64995275 1 0 0.092567 0 0.967529 0 0 0.099846 0 1.036388 0 0 0.102896 0 1.033969 0 0 0.100113 0.097604 0 1.038359 0
|
| 82 |
+
H H34 1 0.49434731 0.19832823 0.19833154 1 0 0.115182 0 0.987789 0 0 0.122096 0 1.054998 0 0 0.125986 0 1.052292 0 0 0.106181 0.119308 0 1.057093 0
|
| 83 |
+
H H35 1 0.50563314 0.80167968 0.80166124 1 0 0.115179 0 0.987766 0 0 0.12206 0 1.055016 0 0 0.125947 0 1.052314 0 0 0.10616 0.119276 0 1.057098 0
|
| 84 |
+
H H36 1 0.57045617 0.01055647 0.33074964 1 0 0.4179 0 0.896479 0 0 0.385347 0 0.964341 0 0 0.396747 0 0.947947 0 0 0.286115 0.377267 0 0.975962 0
|
| 85 |
+
H H37 1 0.42953531 0.98946670 0.66924572 1 0 0.417885 0 0.896497 0 0 0.38531 0 0.964394 0 0 0.39671 0 0.948 0 0 0.28609 0.377232 0 0.97601 0
|
| 86 |
+
H H38 1 0.40987683 0.05816117 0.30907403 1 0 0.393066 0 0.921178 0 0 0.35464 0 1.004304 0 0 0.365999 0 0.988412 0 0 0.28159 0.346682 0 1.015439 0
|
| 87 |
+
H H39 1 0.59011523 0.94186081 0.69092281 1 0 0.393148 0 0.920992 0 0 0.354738 0 1.004126 0 0 0.366097 0 0.988235 0 0 0.281636 0.346778 0 1.015263 0
|
| 88 |
+
C C40 1 0.87519781 0.63369165 0.29700910 1 0 0.132171 0 3.669321 0 0 0.097265 0 3.922261 0 0 0.106811 0 3.938039 0 0 0.051963 0.091496 0 3.910847 0
|
| 89 |
+
C C41 1 0.12480896 0.36631351 0.70298439 1 0 0.132001 0 3.669283 0 0 0.097078 0 3.922196 0 0 0.106623 0 3.937978 0 0 0.051949 0.091313 0 3.910772 0
|
| 90 |
+
C C42 1 0.03255378 0.58357911 0.29092097 1 0 -0.106306 0 3.726378 0 0 -0.121157 0 3.987124 0 0 -0.128403 0 4.007295 0 0 -0.078321 -0.116617 0 3.973687 0
|
| 91 |
+
C C43 1 0.96744849 0.41643032 0.70907285 1 0 -0.106387 0 3.726341 0 0 -0.121218 0 3.98714 0 0 -0.128463 0 4.007308 0 0 -0.078395 -0.116671 0 3.973712 0
|
| 92 |
+
C C44 1 0.05171949 0.61992345 0.38003868 1 0 -0.021628 0 3.653683 0 0 -0.05149 0 3.905182 0 0 -0.046434 0 3.922584 0 0 -0.058912 -0.054614 0 3.894036 0
|
| 93 |
+
C C45 1 0.94828574 0.38009663 0.61995230 1 0 -0.021607 0 3.653776 0 0 -0.051585 0 3.905282 0 0 -0.046526 0 3.922682 0 0 -0.05893 -0.054709 0 3.894136 0
|
| 94 |
+
C C46 1 0.90985797 0.70529906 0.47593463 1 0 -0.048315 0 3.775186 0 0 -0.025975 0 4.014745 0 0 -0.033702 0 4.03681 0 0 0.003706 -0.02166 0 4.000268 0
|
| 95 |
+
C C47 1 0.09014365 0.29471386 0.52405515 1 0 -0.048231 0 3.774945 0 0 -0.025855 0 4.014572 0 0 -0.033579 0 4.036635 0 0 0.003751 -0.021543 0 4.000095 0
|
| 96 |
+
C C48 1 0.75620209 0.75052765 0.47557115 1 0 0.110579 0 3.658758 0 0 0.068127 0 3.908209 0 0 0.076408 0 3.924828 0 0 0.053875 0.062173 0 3.898307 0
|
| 97 |
+
C C49 1 0.24380447 0.24948411 0.52441863 1 0 0.110595 0 3.658372 0 0 0.068063 0 3.907927 0 0 0.076342 0 3.924548 0 0 0.053965 0.062106 0 3.898034 0
|
| 98 |
+
C C50 1 0.91067492 0.73877092 0.58088401 1 0 0.348703 0 3.752144 0 0 0.310376 0 4.027406 0 0 0.327676 0 4.04168 0 0 0.225587 0.299373 0 4.017124 0
|
| 99 |
+
C C51 1 0.08933062 0.26123859 0.41910791 1 0 0.348681 0 3.752305 0 0 0.310365 0 4.027532 0 0 0.327655 0 4.041808 0 0 0.225586 0.299367 0 4.017249 0
|
| 100 |
+
C C52 1 0.82071937 0.78958718 0.76495599 1 0 0.141973 0 3.84766 0 0 0.140584 0 4.095269 0 0 0.142918 0 4.12015 0 0 0.086798 0.138865 0 4.078612 0
|
| 101 |
+
C C53 1 0.17927090 0.21040368 0.23505000 1 0 0.142177 0 3.847962 0 0 0.140647 0 4.095657 0 0 0.142981 0 4.120535 0 0 0.086815 0.138928 0 4.079002 0
|
| 102 |
+
C C54 1 0.72510281 0.82796011 0.88495205 1 0 -0.141144 0 3.735428 0 0 -0.16157 0 3.989193 0 0 -0.164301 0 4.009849 0 0 -0.093792 -0.159753 0 3.974918 0
|
| 103 |
+
C C55 1 0.27487587 0.17203544 0.11506370 1 0 -0.141181 0 3.735409 0 0 -0.161561 0 3.989232 0 0 -0.164296 0 4.009904 0 0 -0.093849 -0.159749 0 3.974957 0
|
| 104 |
+
C C56 1 0.80888526 0.79553449 0.95455807 1 0 -0.077273 0 3.785564 0 0 -0.092468 0 4.038377 0 0 -0.095435 0 4.061969 0 0 -0.099431 -0.090413 0 4.022637 0
|
| 105 |
+
C C57 1 0.19108958 0.20444248 0.04545532 1 0 -0.077311 0 3.785716 0 0 -0.092505 0 4.038513 0 0 -0.0955 0 4.062099 0 0 -0.099323 -0.090447 0 4.022769 0
|
| 106 |
+
C C58 1 0.98327311 0.72871424 0.90565537 1 0 -0.072875 0 3.790554 0 0 -0.087886 0 4.041964 0 0 -0.091011 0 4.067516 0 0 -0.100044 -0.085867 0 4.024753 0
|
| 107 |
+
C C59 1 0.01671079 0.27127044 0.09435105 1 0 -0.072848 0 3.791046 0 0 -0.087844 0 4.04252 0 0 -0.09097 0 4.068083 0 0 -0.100024 -0.085823 0 4.02531 0
|
| 108 |
+
C C60 1 0.07991427 0.69205742 0.78643949 1 0 -0.15048 0 3.754341 0 0 -0.166541 0 4.002335 0 0 -0.17018 0 4.025119 0 0 -0.095186 -0.164217 0 3.986898 0
|
| 109 |
+
C C61 1 0.92007844 0.30794304 0.21356394 1 0 -0.150368 0 3.75383 0 0 -0.166528 0 4.001709 0 0 -0.17017 0 4.024497 0 0 -0.095136 -0.164205 0 3.986278 0
|
| 110 |
+
C C62 1 0.99618209 0.72182078 0.71673675 1 0 0.155968 0 3.793034 0 0 0.146514 0 4.040153 0 0 0.149944 0 4.063786 0 0 0.095413 0.144214 0 4.024568 0
|
| 111 |
+
C C63 1 0.00381167 0.27818153 0.28326928 1 0 0.155833 0 3.792795 0 0 0.146591 0 4.039725 0 0 0.150014 0 4.063356 0 0 0.095424 0.144291 0 4.024149 0
|
| 112 |
+
C C64 1 0.25797758 0.93666746 0.59225064 1 0 0.640054 0 3.915149 0 0 0.588841 0 4.205581 0 0 0.624048 0 4.198748 0 0 0.201679 0.56518 0 4.208892 0
|
| 113 |
+
C C65 1 0.74203576 0.06331904 0.40775106 1 0 0.640312 0 3.91469 0 0 0.589126 0 4.205072 0 0 0.624333 0 4.198237 0 0 0.201879 0.56547 0 4.20839 0
|
| 114 |
+
C C66 1 0.09539031 0.01168437 0.69160859 1 0 -0.106216 0 3.804652 0 0 -0.084937 0 4.043737 0 0 -0.096871 0 4.069722 0 0 -0.032216 -0.077114 0 4.025685 0
|
| 115 |
+
C C67 1 0.90461633 0.98830698 0.30838709 1 0 -0.106085 0 3.804713 0 0 -0.084811 0 4.043762 0 0 -0.096744 0 4.069746 0 0 -0.032154 -0.076991 0 4.025705 0
|
| 116 |
+
C C68 1 0.94727904 0.05143753 0.68382803 1 0 -0.029802 0 3.718049 0 0 -0.057171 0 3.974879 0 0 -0.053369 0 3.993612 0 0 -0.078413 -0.059148 0 3.962032 0
|
| 117 |
+
C C69 1 0.05272209 0.94855558 0.31617326 1 0 -0.029895 0 3.718221 0 0 -0.057259 0 3.975043 0 0 -0.053459 0 3.993768 0 0 -0.078524 -0.059206 0 3.962224 0
|
| 118 |
+
C C70 1 0.79601253 0.12128973 0.77820825 1 0 -0.173992 0 3.715217 0 0 -0.19542 0 3.971444 0 0 -0.202594 0 3.991507 0 0 -0.097838 -0.190984 0 3.958629 0
|
| 119 |
+
C C71 1 0.20398544 0.87871743 0.22178882 1 0 -0.173892 0 3.715365 0 0 -0.195354 0 3.9716 0 0 -0.202524 0 3.991665 0 0 -0.097835 -0.190911 0 3.958772 0
|
| 120 |
+
C C72 1 0.79259290 0.15086050 0.88143543 1 0 0.292018 0 3.785957 0 0 0.280995 0 4.047126 0 0 0.293742 0 4.062013 0 0 0.092724 0.272355 0 4.03698 0
|
| 121 |
+
C C73 1 0.20741054 0.84914656 0.11856136 1 0 0.291929 0 3.785957 0 0 0.280916 0 4.04712 0 0 0.293661 0 4.062005 0 0 0.092728 0.272276 0 4.036972 0
|
| 122 |
+
C C74 1 0.93853243 0.11193381 0.89108069 1 0 -0.208826 0 3.781889 0 0 -0.226041 0 4.031855 0 0 -0.233817 0 4.052505 0 0 -0.108217 -0.22086 0 4.017896 0
|
| 123 |
+
C C75 1 0.06146703 0.88806028 0.10892186 1 0 -0.208657 0 3.781814 0 0 -0.225894 0 4.031763 0 0 -0.233671 0 4.052412 0 0 -0.108152 -0.22071 0 4.017801 0
|
| 124 |
+
C C76 1 0.08887085 0.04268914 0.79607510 1 0 -0.040474 0 3.752079 0 0 -0.064114 0 3.998222 0 0 -0.061061 0 4.018784 0 0 -0.083934 -0.065633 0 3.984031 0
|
| 125 |
+
C C77 1 0.91112719 0.95729760 0.20392787 1 0 -0.04071 0 3.752263 0 0 -0.064315 0 3.998404 0 0 -0.061265 0 4.018969 0 0 -0.084007 -0.065837 0 3.984224 0
|
| 126 |
+
C C78 1 0.61309135 0.30022543 0.05564333 1 0 0.279632 0 3.790332 0 0 0.269432 0 4.050225 0 0 0.280863 0 4.0659 0 0 0.087559 0.262257 0 4.038769 0
|
| 127 |
+
C C79 1 0.38691336 0.69977549 0.94435128 1 0 0.279581 0 3.790863 0 0 0.269386 0 4.050705 0 0 0.280816 0 4.066382 0 0 0.087469 0.262205 0 4.039251 0
|
| 128 |
+
C C80 1 0.65851967 0.40866825 0.02086965 1 0 -0.196387 0 3.778799 0 0 -0.212648 0 4.029328 0 0 -0.219047 0 4.049103 0 0 -0.103487 -0.208557 0 4.015805 0
|
| 129 |
+
C C81 1 0.34148719 0.59133427 0.97913033 1 0 -0.196325 0 3.778767 0 0 -0.212612 0 4.02927 0 0 -0.219012 0 4.049046 0 0 -0.103403 -0.208521 0 4.01576 0
|
| 130 |
+
C C82 1 0.61436743 0.50279789 0.10536397 1 0 -0.033034 0 3.72666 0 0 -0.059319 0 3.980194 0 0 -0.055677 0 3.997095 0 0 -0.080022 -0.061115 0 3.968396 0
|
| 131 |
+
C C83 1 0.38563482 0.49719469 0.89464326 1 0 -0.03302 0 3.726667 0 0 -0.059191 0 3.980256 0 0 -0.055548 0 3.99715 0 0 -0.08 -0.061016 0 3.96845 0
|
| 132 |
+
C C84 1 0.52355064 0.49017092 0.22450529 1 0 -0.10483 0 3.780597 0 0 -0.082994 0 4.016137 0 0 -0.092939 0 4.039681 0 0 -0.030264 -0.076734 0 4.000803 0
|
| 133 |
+
C C85 1 0.47645686 0.50981014 0.77550050 1 0 -0.104846 0 3.780707 0 0 -0.08308 0 4.016303 0 0 -0.093028 0 4.039842 0 0 -0.030309 -0.076822 0 4.000975 0
|
| 134 |
+
C C86 1 0.48107976 0.37981605 0.25732707 1 0 -0.042419 0 3.747377 0 0 -0.064738 0 3.996168 0 0 -0.062825 0 4.016131 0 0 -0.083323 -0.066246 0 3.982788 0
|
| 135 |
+
C C87 1 0.51892188 0.62017805 0.74267473 1 0 -0.042442 0 3.747039 0 0 -0.064718 0 3.995844 0 0 -0.06279 0 4.015812 0 0 -0.083317 -0.066227 0 3.982462 0
|
| 136 |
+
C C88 1 0.52623602 0.28442181 0.17354583 1 0 -0.179543 0 3.738665 0 0 -0.2039 0 3.998366 0 0 -0.209505 0 4.01715 0 0 -0.104881 -0.199658 0 3.984992 0
|
| 137 |
+
C C89 1 0.47375277 0.71558199 0.82645626 1 0 -0.179555 0 3.73886 0 0 -0.203894 0 3.998578 0 0 -0.209493 0 4.017353 0 0 -0.104875 -0.199649 0 3.985195 0
|
| 138 |
+
C C90 1 0.47443006 0.59008373 0.31730969 1 0 0.651194 0 3.931639 0 0 0.600595 0 4.230124 0 0 0.635097 0 4.222034 0 0 0.206755 0.577123 0 4.235216 0
|
| 139 |
+
C C91 1 0.52557150 0.40991388 0.68270041 1 0 0.651148 0 3.931824 0 0 0.600605 0 4.230257 0 0 0.635105 0 4.222171 0 0 0.206812 0.577133 0 4.235351 0
|
| 140 |
+
N N92 1 0.73846010 0.71657580 0.38896808 1 0 -0.332624 0 3.291728 0 0 -0.246064 0 3.569814 0 0 -0.266769 0 3.583508 0 0 -0.322046 -0.232317 0 3.560034 0
|
| 141 |
+
N N93 1 0.26155021 0.28343889 0.61102326 1 0 -0.332536 0 3.291825 0 0 -0.245923 0 3.569878 0 0 -0.266629 0 3.583573 0 0 -0.322044 -0.232176 0 3.560096 0
|
| 142 |
+
N N94 1 0.77163255 0.80119197 0.67784594 1 0 -0.471296 0 3.075491 0 0 -0.417977 0 3.32925 0 0 -0.437355 0 3.344989 0 0 -0.330676 -0.404892 0 3.318403 0
|
| 143 |
+
N N95 1 0.22835764 0.19881858 0.32213779 1 0 -0.471356 0 3.075842 0 0 -0.418016 0 3.32963 0 0 -0.43739 0 3.345369 0 0 -0.330722 -0.404929 0 3.318778 0
|
| 144 |
+
N N96 1 0.04897832 0.69260202 0.59966811 1 0 -0.379884 0 3.317124 0 0 -0.319097 0 3.54588 0 0 -0.337726 0 3.558138 0 0 -0.365152 -0.306524 0 3.53724 0
|
| 145 |
+
N N97 1 0.95102219 0.30741196 0.40033448 1 0 -0.379792 0 3.317319 0 0 -0.31909 0 3.546031 0 0 -0.337703 0 3.558285 0 0 -0.365216 -0.306548 0 3.537338 0
|
| 146 |
+
O O98 1 0.52162364 0.97475896 0.29763817 1 0 -0.831017 0 1.924308 0 0 -0.763541 0 2.15281 0 0 -0.786579 0 2.114451 0 0 -0.582315 -0.747086 0 2.179313 0
|
| 147 |
+
O O99 1 0.47836360 0.02525995 0.70235905 1 0 -0.831053 0 1.924175 0 0 -0.763628 0 2.152827 0 0 -0.786664 0 2.114464 0 0 -0.582355 -0.747175 0 2.179337 0
|
| 148 |
+
O O100 1 0.26423820 0.89323210 0.50234144 1 0 -0.622201 0 2.004622 0 0 -0.554461 0 2.268747 0 0 -0.582765 0 2.254337 0 0 -0.318833 -0.534976 0 2.277871 0
|
| 149 |
+
O O101 1 0.73579373 0.10673615 0.49766043 1 0 -0.622374 0 2.00439 0 0 -0.554647 0 2.268522 0 0 -0.582935 0 2.254076 0 0 -0.319 -0.535159 0 2.277642 0
|
| 150 |
+
O O102 1 0.38964458 0.91555480 0.59610205 1 0 -0.661528 0 2.046529 0 0 -0.596394 0 2.28324 0 0 -0.623725 0 2.273229 0 0 -0.317549 -0.577033 0 2.28917 0
|
| 151 |
+
O O103 1 0.61035671 0.08445145 0.40390494 1 0 -0.661605 0 2.046266 0 0 -0.596554 0 2.283106 0 0 -0.623888 0 2.273092 0 0 -0.317589 -0.577168 0 2.288989 0
|
| 152 |
+
O O104 1 0.64008567 0.21140818 0.97509295 1 0 -0.299913 0 2.354263 0 0 -0.230029 0 2.579544 0 0 -0.248911 0 2.581935 0 0 -0.149282 -0.216405 0 2.576971 0
|
| 153 |
+
O O105 1 0.35991569 0.78859516 0.02489865 1 0 -0.299897 0 2.354409 0 0 -0.229999 0 2.579664 0 0 -0.248885 0 2.582057 0 0 -0.149222 -0.216373 0 2.577089 0
|
| 154 |
+
O O106 1 0.37129457 0.59085340 0.41958873 1 0 -0.623051 0 1.952175 0 0 -0.5792 0 2.177035 0 0 -0.600797 0 2.166082 0 0 -0.324816 -0.563693 0 2.183766 0
|
| 155 |
+
O O107 1 0.62868867 0.40915288 0.58041030 1 0 -0.623124 0 1.951919 0 0 -0.579285 0 2.17673 0 0 -0.600893 0 2.165795 0 0 -0.324898 -0.563793 0 2.183462 0
|
| 156 |
+
O O108 1 0.54733779 0.66967470 0.28225723 1 0 -0.669623 0 2.054335 0 0 -0.596234 0 2.332147 0 0 -0.625722 0 2.314685 0 0 -0.336546 -0.575602 0 2.343536 0
|
| 157 |
+
O O109 1 0.45267372 0.33031867 0.71775068 1 0 -0.669473 0 2.054426 0 0 -0.59614 0 2.332258 0 0 -0.625631 0 2.314807 0 0 -0.336541 -0.575512 0 2.343649 0
|
qmof_database/relaxed_structures/qmof-1b99f64.cif
ADDED
|
@@ -0,0 +1,141 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH18C16(NO2)4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.37092906
|
| 5 |
+
_cell_length_b 10.35274065
|
| 6 |
+
_cell_length_c 11.25225667
|
| 7 |
+
_cell_angle_alpha 89.99956219
|
| 8 |
+
_cell_angle_beta 92.64664309
|
| 9 |
+
_cell_angle_gamma 90.00029942
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH18C16(NO2)4
|
| 12 |
+
_chemical_formula_sum 'Cd2 H36 C32 N8 O16'
|
| 13 |
+
_cell_volume 974.10353910
|
| 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 0.99999960 0.00000002 0.99999890 1 0 1.160826 0 1.660066 0 0 0.971835 0 2.109313 0 0 1.026687 0 2.057208 0 0 0.810862 0.932614 0 2.145411 0
|
| 49 |
+
Cd Cd1 1 0.49999949 0.49999901 0.49999903 1 0 1.160828 0 1.660075 0 0 0.971845 0 2.10935 0 0 1.026688 0 2.057248 0 0 0.810903 0.932627 0 2.145449 0
|
| 50 |
+
H H2 1 0.01564857 0.75492723 0.57686428 1 0 0.331216 0 0.900383 0 0 0.303103 0 0.973023 0 0 0.313752 0 0.96343 0 0 0.313822 0.29554 0 0.979902 0
|
| 51 |
+
H H3 1 0.48435066 0.25493170 0.92313126 1 0 0.331175 0 0.900458 0 0 0.303057 0 0.973083 0 0 0.313708 0 0.963487 0 0 0.313794 0.295495 0 0.979961 0
|
| 52 |
+
H H4 1 0.98435161 0.24506886 0.42313380 1 0 0.331193 0 0.900417 0 0 0.30305 0 0.973071 0 0 0.313698 0 0.96348 0 0 0.3138 0.295489 0 0.979944 0
|
| 53 |
+
H H5 1 0.51565078 0.74507116 0.07686861 1 0 0.331116 0 0.900465 0 0 0.303005 0 0.973092 0 0 0.313655 0 0.963499 0 0 0.313796 0.295442 0 0.97997 0
|
| 54 |
+
H H6 1 0.44850386 0.72036144 0.82263901 1 0 0.388925 0 0.921182 0 0 0.354843 0 1.003958 0 0 0.36822 0 0.986011 0 0 0.294021 0.345544 0 1.012711 0
|
| 55 |
+
H H7 1 0.05149681 0.22035251 0.67737102 1 0 0.388889 0 0.921097 0 0 0.354794 0 1.00393 0 0 0.368169 0 0.986057 0 0 0.294008 0.345496 0 1.012679 0
|
| 56 |
+
H H8 1 0.55150105 0.27964238 0.17735737 1 0 0.388872 0 0.921213 0 0 0.3548 0 1.003987 0 0 0.368178 0 0.986066 0 0 0.293983 0.345501 0 1.012739 0
|
| 57 |
+
H H9 1 0.94849984 0.77964648 0.32262877 1 0 0.388878 0 0.921102 0 0 0.354816 0 1.003877 0 0 0.368191 0 0.986023 0 0 0.293983 0.345518 0 1.012627 0
|
| 58 |
+
H H10 1 0.72659388 0.88604001 0.80271189 1 0 0.115651 0 0.911004 0 0 0.134108 0 0.963171 0 0 0.13594 0 0.962564 0 0 0.109859 0.132831 0 0.96366 0
|
| 59 |
+
H H11 1 0.77340389 0.38604154 0.69728420 1 0 0.115678 0 0.91102 0 0 0.134157 0 0.963136 0 0 0.135985 0 0.962525 0 0 0.109872 0.132879 0 0.963625 0
|
| 60 |
+
H H12 1 0.27340388 0.11395899 0.19728525 1 0 0.115634 0 0.911024 0 0 0.134084 0 0.963186 0 0 0.135914 0 0.962579 0 0 0.109851 0.132806 0 0.963675 0
|
| 61 |
+
H H13 1 0.22659754 0.61396035 0.30271568 1 0 0.115595 0 0.911031 0 0 0.134055 0 0.963193 0 0 0.135883 0 0.962585 0 0 0.109841 0.132778 0 0.963682 0
|
| 62 |
+
H H14 1 0.72145285 0.79170030 0.67135467 1 0 0.111554 0 0.946004 0 0 0.122887 0 1.009812 0 0 0.125106 0 1.009127 0 0 0.101718 0.121318 0 1.010452 0
|
| 63 |
+
H H15 1 0.77854802 0.29170367 0.82864391 1 0 0.111538 0 0.945905 0 0 0.122853 0 1.009744 0 0 0.125068 0 1.00906 0 0 0.101703 0.121284 0 1.010384 0
|
| 64 |
+
H H16 1 0.27854614 0.20829580 0.32864338 1 0 0.111556 0 0.94591 0 0 0.122874 0 1.009741 0 0 0.125092 0 1.009058 0 0 0.101711 0.121305 0 1.010381 0
|
| 65 |
+
H H17 1 0.22144866 0.70829822 0.17135677 1 0 0.111554 0 0.946001 0 0 0.122865 0 1.009836 0 0 0.12508 0 1.009151 0 0 0.101719 0.121296 0 1.010476 0
|
| 66 |
+
H H18 1 0.76975231 0.98590938 0.54922739 1 0 0.055137 0 0.928258 0 0 0.074776 0 0.984918 0 0 0.075848 0 0.985034 0 0 0.084371 0.073975 0 0.984816 0
|
| 67 |
+
H H19 1 0.73024002 0.48591541 0.95076702 1 0 0.055111 0 0.928226 0 0 0.074766 0 0.984865 0 0 0.075833 0 0.984988 0 0 0.084373 0.073964 0 0.984766 0
|
| 68 |
+
H H20 1 0.23024548 0.01408574 0.45077064 1 0 0.055146 0 0.928233 0 0 0.074768 0 0.984887 0 0 0.075841 0 0.985004 0 0 0.084366 0.073966 0 0.984786 0
|
| 69 |
+
H H21 1 0.26975665 0.51408552 0.04923367 1 0 0.055164 0 0.928208 0 0 0.074809 0 0.984845 0 0 0.075883 0 0.984959 0 0 0.084392 0.074009 0 0.984744 0
|
| 70 |
+
H H22 1 0.80654336 0.08039026 0.67851354 1 0 0.072004 0 0.94692 0 0 0.093977 0 1.000909 0 0 0.094841 0 1.001522 0 0 0.091368 0.093268 0 1.000676 0
|
| 71 |
+
H H23 1 0.69345603 0.58039229 0.82147850 1 0 0.07199 0 0.946868 0 0 0.093923 0 1.00092 0 0 0.094787 0 1.001533 0 0 0.09134 0.093214 0 1.000687 0
|
| 72 |
+
H H24 1 0.19345679 0.91960680 0.32148365 1 0 0.072 0 0.946944 0 0 0.093975 0 1.000904 0 0 0.094839 0 1.001518 0 0 0.091357 0.093266 0 1.000672 0
|
| 73 |
+
H H25 1 0.30654543 0.41961250 0.17852227 1 0 0.072011 0 0.946869 0 0 0.09394 0 1.000913 0 0 0.094803 0 1.001529 0 0 0.091342 0.093232 0 1.00068 0
|
| 74 |
+
H H26 1 0.48323537 0.95176489 0.60958193 1 0 0.08433 0 0.97037 0 0 0.106591 0 1.033034 0 0 0.107105 0 1.034437 0 0 0.080437 0.106147 0 1.032187 0
|
| 75 |
+
H H27 1 0.01676035 0.45177047 0.89041662 1 0 0.084286 0 0.970467 0 0 0.106544 0 1.033142 0 0 0.107058 0 1.034545 0 0 0.080401 0.106102 0 1.032291 0
|
| 76 |
+
H H28 1 0.51676362 0.04823314 0.39041612 1 0 0.084245 0 0.970498 0 0 0.106508 0 1.033153 0 0 0.107023 0 1.034554 0 0 0.080376 0.106065 0 1.032303 0
|
| 77 |
+
H H29 1 0.98323880 0.54822852 0.10958678 1 0 0.084313 0 0.970434 0 0 0.106557 0 1.033105 0 0 0.107071 0 1.034507 0 0 0.080404 0.106114 0 1.032255 0
|
| 78 |
+
H H30 1 0.52823103 0.11858373 0.59658247 1 0 0.094948 0 0.964318 0 0 0.115685 0 1.026398 0 0 0.116383 0 1.027962 0 0 0.082934 0.115157 0 1.025379 0
|
| 79 |
+
H H31 1 0.97176525 0.61859018 0.90341725 1 0 0.094975 0 0.964344 0 0 0.115717 0 1.026402 0 0 0.116424 0 1.027956 0 0 0.082933 0.115178 0 1.025397 0
|
| 80 |
+
H H32 1 0.47177032 0.88141429 0.40341474 1 0 0.095031 0 0.964289 0 0 0.115742 0 1.026387 0 0 0.116429 0 1.02796 0 0 0.082968 0.115203 0 1.02538 0
|
| 81 |
+
H H33 1 0.02823749 0.38140881 0.09658621 1 0 0.09499 0 0.96427 0 0 0.115686 0 1.026382 0 0 0.116386 0 1.027944 0 0 0.082909 0.115147 0 1.025376 0
|
| 82 |
+
H H34 1 0.52643722 0.04523252 0.73967918 1 0 0.093781 0 0.956338 0 0 0.112597 0 1.021824 0 0 0.113822 0 1.02236 0 0 0.081865 0.111689 0 1.021509 0
|
| 83 |
+
H H35 1 0.97356339 0.54523435 0.76032024 1 0 0.093776 0 0.956408 0 0 0.112588 0 1.02189 0 0 0.11381 0 1.02243 0 0 0.081896 0.11168 0 1.021574 0
|
| 84 |
+
H H36 1 0.47356060 0.95476648 0.26031975 1 0 0.093774 0 0.956374 0 0 0.112579 0 1.021868 0 0 0.113802 0 1.022402 0 0 0.081879 0.111671 0 1.021552 0
|
| 85 |
+
H H37 1 0.02643813 0.45476464 0.23968230 1 0 0.093779 0 0.956335 0 0 0.112568 0 1.021838 0 0 0.11379 0 1.022378 0 0 0.081883 0.111661 0 1.021523 0
|
| 86 |
+
C C38 1 0.19578615 0.77133042 0.72047525 1 0 -0.006907 0 3.737846 0 0 -0.020504 0 3.997186 0 0 -0.023402 0 4.016605 0 0 0.086534 -0.018631 0 3.984366 0
|
| 87 |
+
C C39 1 0.30422038 0.27132948 0.77952119 1 0 -0.006918 0 3.738093 0 0 -0.020398 0 3.997269 0 0 -0.023293 0 4.016685 0 0 0.086616 -0.018524 0 3.984448 0
|
| 88 |
+
C C40 1 0.80421645 0.22866954 0.27952376 1 0 -0.006831 0 3.737966 0 0 -0.020413 0 3.997234 0 0 -0.02331 0 4.016653 0 0 0.086575 -0.018541 0 3.984414 0
|
| 89 |
+
C C41 1 0.69577991 0.72867241 0.22048044 1 0 -0.00694 0 3.738048 0 0 -0.020399 0 3.997202 0 0 -0.023295 0 4.01662 0 0 0.086657 -0.018525 0 3.984381 0
|
| 90 |
+
C C42 1 0.29413831 0.83163551 0.93954845 1 0 0.634297 0 3.915314 0 0 0.581084 0 4.21782 0 0 0.615118 0 4.209446 0 0 0.21577 0.558032 0 4.222689 0
|
| 91 |
+
C C43 1 0.20586514 0.33163690 0.56045286 1 0 0.634327 0 3.915005 0 0 0.581136 0 4.217472 0 0 0.61517 0 4.209093 0 0 0.21577 0.558085 0 4.222339 0
|
| 92 |
+
C C44 1 0.70586910 0.16836542 0.06045153 1 0 0.634415 0 3.915113 0 0 0.581224 0 4.217596 0 0 0.615258 0 4.209214 0 0 0.215771 0.558173 0 4.222467 0
|
| 93 |
+
C C45 1 0.79413162 0.66836305 0.43955050 1 0 0.634422 0 3.914961 0 0 0.581254 0 4.217403 0 0 0.615288 0 4.209025 0 0 0.215812 0.558204 0 4.222272 0
|
| 94 |
+
C C46 1 0.18357511 0.82797581 0.83207955 1 0 -0.00348 0 3.792847 0 0 -0.015189 0 4.054629 0 0 -0.015411 0 4.075992 0 0 0.079055 -0.0152 0 4.040366 0
|
| 95 |
+
C C47 1 0.31642702 0.32797777 0.66791820 1 0 -0.003522 0 3.792846 0 0 -0.015245 0 4.054576 0 0 -0.015467 0 4.075936 0 0 0.079047 -0.015255 0 4.040313 0
|
| 96 |
+
C C48 1 0.81642752 0.17202415 0.16792035 1 0 -0.003544 0 3.79284 0 0 -0.01526 0 4.054613 0 0 -0.015482 0 4.075974 0 0 0.079006 -0.01527 0 4.040349 0
|
| 97 |
+
C C49 1 0.68357205 0.67202412 0.33208253 1 0 -0.003601 0 3.792908 0 0 -0.015334 0 4.054635 0 0 -0.015556 0 4.075995 0 0 0.079004 -0.015345 0 4.040373 0
|
| 98 |
+
C C50 1 0.95064242 0.85036326 0.73653823 1 0 0.437988 0 3.624483 0 0 0.402294 0 3.902185 0 0 0.420007 0 3.91439 0 0 0.24946 0.390617 0 3.893634 0
|
| 99 |
+
C C51 1 0.54935995 0.35036713 0.76345908 1 0 0.437774 0 3.624521 0 0 0.402101 0 3.902182 0 0 0.419805 0 3.914386 0 0 0.249503 0.390426 0 3.893632 0
|
| 100 |
+
C C52 1 0.04935776 0.14963670 0.26345984 1 0 0.437995 0 3.62447 0 0 0.402273 0 3.90218 0 0 0.419983 0 3.914388 0 0 0.249429 0.390596 0 3.893628 0
|
| 101 |
+
C C53 1 0.45064029 0.64963573 0.23654078 1 0 0.437715 0 3.624461 0 0 0.402033 0 3.902172 0 0 0.419737 0 3.914378 0 0 0.249461 0.390356 0 3.893621 0
|
| 102 |
+
C C54 1 0.32602959 0.70059314 0.66703538 1 0 0.630957 0 3.906873 0 0 0.581167 0 4.207987 0 0 0.615536 0 4.19865 0 0 0.224853 0.55764 0 4.214216 0
|
| 103 |
+
C C55 1 0.17398009 0.20059119 0.83296072 1 0 0.630929 0 3.906884 0 0 0.581097 0 4.208017 0 0 0.615467 0 4.198678 0 0 0.224722 0.557571 0 4.214245 0
|
| 104 |
+
C C56 1 0.67397299 0.29940682 0.33296274 1 0 0.630905 0 3.907029 0 0 0.581146 0 4.208087 0 0 0.615517 0 4.19875 0 0 0.224807 0.55762 0 4.214314 0
|
| 105 |
+
C C57 1 0.82602012 0.79940781 0.16703825 1 0 0.630851 0 3.907008 0 0 0.58103 0 4.208128 0 0 0.615399 0 4.198792 0 0 0.224728 0.557505 0 4.214354 0
|
| 106 |
+
C C58 1 0.77731453 0.87673859 0.71460972 1 0 -0.227306 0 3.673461 0 0 -0.265906 0 3.925067 0 0 -0.269895 0 3.935599 0 0 -0.154025 -0.263183 0 3.917782 0
|
| 107 |
+
C C59 1 0.72268560 0.37674111 0.78538737 1 0 -0.227252 0 3.673425 0 0 -0.265819 0 3.924924 0 0 -0.269784 0 3.935432 0 0 -0.153996 -0.263098 0 3.917639 0
|
| 108 |
+
C C60 1 0.22268445 0.12325847 0.28538834 1 0 -0.22729 0 3.673325 0 0 -0.265855 0 3.924854 0 0 -0.269839 0 3.935387 0 0 -0.153999 -0.263133 0 3.917568 0
|
| 109 |
+
C C61 1 0.27731464 0.62326174 0.21461249 1 0 -0.227144 0 3.673486 0 0 -0.265724 0 3.925044 0 0 -0.269692 0 3.935558 0 0 -0.153963 -0.263002 0 3.917758 0
|
| 110 |
+
C C62 1 0.73599774 0.99911896 0.64194076 1 0 -0.039392 0 3.677522 0 0 -0.075253 0 3.938208 0 0 -0.075615 0 3.95215 0 0 -0.165027 -0.074695 0 3.92826 0
|
| 111 |
+
C C63 1 0.76400071 0.49912203 0.85805545 1 0 -0.039344 0 3.67743 0 0 -0.075214 0 3.938121 0 0 -0.075579 0 3.952061 0 0 -0.165021 -0.074657 0 3.928179 0
|
| 112 |
+
C C64 1 0.26400128 0.00087810 0.35805819 1 0 -0.039431 0 3.677495 0 0 -0.075244 0 3.93809 0 0 -0.075606 0 3.952027 0 0 -0.165016 -0.074687 0 3.928147 0
|
| 113 |
+
C C65 1 0.23599958 0.50088083 0.14194619 1 0 -0.039518 0 3.677516 0 0 -0.075342 0 3.938161 0 0 -0.07571 0 3.952102 0 0 -0.165063 -0.074783 0 3.928215 0
|
| 114 |
+
C C66 1 0.55820758 0.03033160 0.64694581 1 0 -0.2877 0 3.714314 0 0 -0.36243 0 3.964187 0 0 -0.365321 0 3.977083 0 0 -0.250594 -0.360156 0 3.955239 0
|
| 115 |
+
C C67 1 0.94179058 0.53033736 0.85305456 1 0 -0.287696 0 3.714592 0 0 -0.362423 0 3.96444 0 0 -0.36532 0 3.97733 0 0 -0.250598 -0.360138 0 3.955492 0
|
| 116 |
+
C C68 1 0.44179146 0.96966643 0.35305403 1 0 -0.287655 0 3.714515 0 0 -0.362388 0 3.964366 0 0 -0.365267 0 3.977268 0 0 -0.250582 -0.360106 0 3.955422 0
|
| 117 |
+
C C69 1 0.05821091 0.46966260 0.14694710 1 0 -0.287681 0 3.714418 0 0 -0.362332 0 3.964261 0 0 -0.365223 0 3.97716 0 0 -0.250559 -0.36005 0 3.955317 0
|
| 118 |
+
N N70 1 0.04844304 0.78793077 0.66253496 1 0 -0.322199 0 3.345642 0 0 -0.261189 0 3.576563 0 0 -0.277298 0 3.588145 0 0 -0.3504 -0.250402 0 3.568731 0
|
| 119 |
+
N N71 1 0.45156236 0.28793290 0.83746046 1 0 -0.322212 0 3.345833 0 0 -0.261246 0 3.576738 0 0 -0.277356 0 3.588317 0 0 -0.350506 -0.250461 0 3.568908 0
|
| 120 |
+
N N72 1 0.95155717 0.21206725 0.33746401 1 0 -0.322257 0 3.345753 0 0 -0.261205 0 3.576659 0 0 -0.277313 0 3.588242 0 0 -0.350355 -0.250418 0 3.568825 0
|
| 121 |
+
N N73 1 0.54843793 0.71207092 0.16254117 1 0 -0.321948 0 3.345641 0 0 -0.261004 0 3.576556 0 0 -0.277113 0 3.58814 0 0 -0.350475 -0.250217 0 3.568722 0
|
| 122 |
+
N N74 1 0.03251319 0.87715276 0.83868623 1 0 -0.45542 0 3.232344 0 0 -0.389514 0 3.511879 0 0 -0.412642 0 3.528313 0 0 -0.354252 -0.373659 0 3.50061 0
|
| 123 |
+
N N75 1 0.46748685 0.37715931 0.66131202 1 0 -0.455198 0 3.232046 0 0 -0.389321 0 3.511577 0 0 -0.412445 0 3.528016 0 0 -0.354225 -0.373468 0 3.500308 0
|
| 124 |
+
N N76 1 0.96748821 0.12284526 0.16131275 1 0 -0.455383 0 3.232235 0 0 -0.38948 0 3.511774 0 0 -0.412607 0 3.528207 0 0 -0.354252 -0.373625 0 3.500504 0
|
| 125 |
+
N N77 1 0.53251339 0.62284161 0.33868783 1 0 -0.455223 0 3.232065 0 0 -0.389334 0 3.511603 0 0 -0.41246 0 3.528042 0 0 -0.35423 -0.37348 0 3.500334 0
|
| 126 |
+
O O78 1 0.24874895 0.88627781 0.03205730 1 0 -0.583101 0 1.956777 0 0 -0.52855 0 2.196211 0 0 -0.55345 0 2.184651 0 0 -0.30666 -0.511124 0 2.203583 0
|
| 127 |
+
O O79 1 0.25125767 0.38628282 0.46794270 1 0 -0.583113 0 1.956531 0 0 -0.528599 0 2.196026 0 0 -0.553497 0 2.184464 0 0 -0.306676 -0.511173 0 2.203399 0
|
| 128 |
+
O O80 1 0.75125607 0.11372118 0.96794264 1 0 -0.583089 0 1.956665 0 0 -0.528569 0 2.196152 0 0 -0.553468 0 2.184593 0 0 -0.306638 -0.511143 0 2.203526 0
|
| 129 |
+
O O81 1 0.74874140 0.61371714 0.53205802 1 0 -0.583156 0 1.956615 0 0 -0.528648 0 2.1961 0 0 -0.553544 0 2.184537 0 0 -0.306706 -0.511223 0 2.203475 0
|
| 130 |
+
O O82 1 0.42989699 0.77319333 0.93368495 1 0 -0.589748 0 2.016762 0 0 -0.532256 0 2.23232 0 0 -0.556804 0 2.21918 0 0 -0.305443 -0.5152 0 2.239674 0
|
| 131 |
+
O O83 1 0.07010723 0.27319698 0.56631411 1 0 -0.589746 0 2.016587 0 0 -0.532267 0 2.232172 0 0 -0.556817 0 2.21905 0 0 -0.305445 -0.515214 0 2.239524 0
|
| 132 |
+
O O84 1 0.57011156 0.22681242 0.06631327 1 0 -0.589788 0 2.016671 0 0 -0.53232 0 2.232241 0 0 -0.556875 0 2.219112 0 0 -0.305415 -0.515264 0 2.239595 0
|
| 133 |
+
O O85 1 0.92989306 0.72680297 0.43368753 1 0 -0.589786 0 2.016499 0 0 -0.532351 0 2.232075 0 0 -0.556898 0 2.218953 0 0 -0.305431 -0.515296 0 2.239428 0
|
| 134 |
+
O O86 1 0.31082553 0.66116436 0.56239053 1 0 -0.562938 0 1.971522 0 0 -0.513359 0 2.209633 0 0 -0.536386 0 2.197878 0 0 -0.296614 -0.497351 0 2.217333 0
|
| 135 |
+
O O87 1 0.18918631 0.16116645 0.93760589 1 0 -0.562893 0 1.971606 0 0 -0.513327 0 2.209752 0 0 -0.536356 0 2.197997 0 0 -0.296495 -0.497319 0 2.217448 0
|
| 136 |
+
O O88 1 0.68917585 0.33883463 0.43760757 1 0 -0.562937 0 1.97157 0 0 -0.513379 0 2.20968 0 0 -0.536408 0 2.197926 0 0 -0.296595 -0.497367 0 2.217367 0
|
| 137 |
+
O O89 1 0.81081276 0.83883737 0.06239483 1 0 -0.562887 0 1.971671 0 0 -0.513315 0 2.2098 0 0 -0.536343 0 2.198048 0 0 -0.296495 -0.497305 0 2.217492 0
|
| 138 |
+
O O90 1 0.45644618 0.68000150 0.73381314 1 0 -0.553051 0 2.122709 0 0 -0.504886 0 2.351711 0 0 -0.528805 0 2.3361 0 0 -0.318493 -0.488473 0 2.360107 0
|
| 139 |
+
O O91 1 0.04355634 0.17999180 0.76618743 1 0 -0.552941 0 2.12257 0 0 -0.504773 0 2.351593 0 0 -0.52869 0 2.33603 0 0 -0.318455 -0.488362 0 2.359984 0
|
| 140 |
+
O O92 1 0.54355403 0.31999653 0.26618582 1 0 -0.552975 0 2.122685 0 0 -0.504833 0 2.35167 0 0 -0.52875 0 2.33608 0 0 -0.318459 -0.488421 0 2.360065 0
|
| 141 |
+
O O93 1 0.95644037 0.82001106 0.23381415 1 0 -0.552901 0 2.12259 0 0 -0.504764 0 2.351585 0 0 -0.52868 0 2.336038 0 0 -0.318458 -0.488354 0 2.359977 0
|
qmof_database/relaxed_structures/qmof-229d67d.cif
ADDED
|
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZrH22C18(NO2)4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.01759925
|
| 5 |
+
_cell_length_b 9.59587819
|
| 6 |
+
_cell_length_c 15.29188048
|
| 7 |
+
_cell_angle_alpha 98.75341853
|
| 8 |
+
_cell_angle_beta 89.99081193
|
| 9 |
+
_cell_angle_gamma 114.67072239
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZrH22C18(NO2)4
|
| 12 |
+
_chemical_formula_sum 'Zr2 H44 C36 N8 O16'
|
| 13 |
+
_cell_volume 1054.02091384
|
| 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 |
+
Zr Zr0 1 0.71595110 0.00021126 0.75004692 1 0 2.367796 0 2.618821 0 0 2.264909 0 3.097569 0 0 2.36824 0 3.019101 0 0 1.639692 2.191266 0 3.151443 0
|
| 49 |
+
Zr Zr1 1 0.28404297 0.99978172 0.24994968 1 0 2.36783 0 2.618628 0 0 2.264953 0 3.097345 0 0 2.368283 0 3.018883 0 0 1.639758 2.191312 0 3.151216 0
|
| 50 |
+
H H2 1 0.08294994 0.77831574 0.49719226 1 0 0.111075 0 0.957614 0 0 0.119296 0 1.023222 0 0 0.123268 0 1.020626 0 0 0.103229 0.116434 0 1.025277 0
|
| 51 |
+
H H3 1 0.30473500 0.22139421 0.00282094 1 0 0.111745 0 0.955963 0 0 0.119793 0 1.021886 0 0 0.123916 0 1.019053 0 0 0.103467 0.116783 0 1.024037 0
|
| 52 |
+
H H4 1 0.91705883 0.22168419 0.50280699 1 0 0.1111 0 0.957643 0 0 0.119309 0 1.02326 0 0 0.123279 0 1.020669 0 0 0.103217 0.116445 0 1.025323 0
|
| 53 |
+
H H5 1 0.69526687 0.77860690 0.99717713 1 0 0.111786 0 0.955846 0 0 0.119835 0 1.02178 0 0 0.123939 0 1.018966 0 0 0.103452 0.116824 0 1.023932 0
|
| 54 |
+
H H6 1 0.91251341 0.56193226 0.75725154 1 0 0.075811 0 0.949736 0 0 0.085108 0 1.020377 0 0 0.08635 0 1.019545 0 0 0.105996 0.084022 0 1.021227 0
|
| 55 |
+
H H7 1 0.35078672 0.43885126 0.74298924 1 0 0.074853 0 0.950536 0 0 0.085238 0 1.020668 0 0 0.086464 0 1.019863 0 0 0.106178 0.084297 0 1.021452 0
|
| 56 |
+
H H8 1 0.08748952 0.43807345 0.24275091 1 0 0.075712 0 0.949783 0 0 0.085039 0 1.02042 0 0 0.086283 0 1.019586 0 0 0.105986 0.083955 0 1.02127 0
|
| 57 |
+
H H9 1 0.64920917 0.56114286 0.25700879 1 0 0.074898 0 0.950515 0 0 0.085241 0 1.020678 0 0 0.086469 0 1.019869 0 0 0.106159 0.0843 0 1.021463 0
|
| 58 |
+
H H10 1 0.00810379 0.44830753 0.80612604 1 0 0.082655 0 0.950303 0 0 0.091364 0 1.021263 0 0 0.092995 0 1.01988 0 0 0.106487 0.09013 0 1.022319 0
|
| 59 |
+
H H11 1 0.55990130 0.55195765 0.69387026 1 0 0.081914 0 0.950179 0 0 0.091348 0 1.020863 0 0 0.092979 0 1.019474 0 0 0.10661 0.089966 0 1.022224 0
|
| 60 |
+
H H12 1 0.99189424 0.55169588 0.19387487 1 0 0.082624 0 0.950188 0 0 0.091295 0 1.021239 0 0 0.092925 0 1.019855 0 0 0.106472 0.090064 0 1.022293 0
|
| 61 |
+
H H13 1 0.44009333 0.44803646 0.30612907 1 0 0.081935 0 0.950277 0 0 0.091352 0 1.020977 0 0 0.092983 0 1.019584 0 0 0.106606 0.089967 0 1.022339 0
|
| 62 |
+
H H14 1 0.94691007 0.43567396 0.61929021 1 0 0.091196 0 0.921119 0 0 0.106887 0 0.980693 0 0 0.107929 0 0.979933 0 0 0.113821 0.105873 0 0.981568 0
|
| 63 |
+
H H15 1 0.51178655 0.56504482 0.88082870 1 0 0.090811 0 0.922053 0 0 0.106401 0 0.981364 0 0 0.107447 0 0.980633 0 0 0.113724 0.105418 0 0.982245 0
|
| 64 |
+
H H16 1 0.05308728 0.56433057 0.38071343 1 0 0.091238 0 0.921102 0 0 0.106894 0 0.980676 0 0 0.107937 0 0.979914 0 0 0.113835 0.10588 0 0.98155 0
|
| 65 |
+
H H17 1 0.48820552 0.43495164 0.11916890 1 0 0.090818 0 0.922058 0 0 0.106434 0 0.981349 0 0 0.107481 0 0.980614 0 0 0.113729 0.105445 0 0.982233 0
|
| 66 |
+
H H18 1 0.09559246 0.36584116 0.66633680 1 0 0.075225 0 0.931951 0 0 0.086248 0 1.00112 0 0 0.087551 0 1.000037 0 0 0.104338 0.085171 0 1.00205 0
|
| 67 |
+
H H19 1 0.73001579 0.63476806 0.83355822 1 0 0.075375 0 0.932521 0 0 0.086703 0 1.000974 0 0 0.087932 0 1.000002 0 0 0.104495 0.085579 0 1.002079 0
|
| 68 |
+
H H20 1 0.90439892 0.63415642 0.33366419 1 0 0.075208 0 0.931935 0 0 0.08621 0 1.001091 0 0 0.087489 0 1.000037 0 0 0.10433 0.085138 0 1.00201 0
|
| 69 |
+
H H21 1 0.26998251 0.36522839 0.16644004 1 0 0.075335 0 0.932562 0 0 0.086672 0 1.001021 0 0 0.087898 0 1.000054 0 0 0.10448 0.085545 0 1.002121 0
|
| 70 |
+
H H22 1 0.17786591 0.71882980 0.92386170 1 0 0.096152 0 0.939555 0 0 0.120063 0 0.997618 0 0 0.120141 0 0.998656 0 0 0.106512 0.120043 0 0.996822 0
|
| 71 |
+
H H23 1 0.45886133 0.28121497 0.57632095 1 0 0.095716 0 0.939959 0 0 0.120198 0 0.997327 0 0 0.120182 0 0.998477 0 0 0.106778 0.120194 0 0.996579 0
|
| 72 |
+
H H24 1 0.82213327 0.28117590 0.07614140 1 0 0.096168 0 0.939535 0 0 0.120069 0 0.997593 0 0 0.120145 0 0.998633 0 0 0.106521 0.120049 0 0.996798 0
|
| 73 |
+
H H25 1 0.54113946 0.71878147 0.42367796 1 0 0.095696 0 0.939922 0 0 0.120162 0 0.997305 0 0 0.120146 0 0.998453 0 0 0.106752 0.12014 0 0.996577 0
|
| 74 |
+
H H26 1 0.12270554 0.83944139 0.86207294 1 0 0.097147 0 0.93675 0 0 0.113919 0 1.004024 0 0 0.114033 0 1.005405 0 0 0.100057 0.113872 0 1.002928 0
|
| 75 |
+
H H27 1 0.28320652 0.16070231 0.63813249 1 0 0.097074 0 0.936791 0 0 0.114066 0 1.004024 0 0 0.114238 0 1.005326 0 0 0.099946 0.113902 0 1.00315 0
|
| 76 |
+
H H28 1 0.87729559 0.16056321 0.13792548 1 0 0.097231 0 0.936716 0 0 0.113955 0 1.004024 0 0 0.114069 0 1.005406 0 0 0.100064 0.113909 0 1.002928 0
|
| 77 |
+
H H29 1 0.71679486 0.83929532 0.36186458 1 0 0.097019 0 0.936791 0 0 0.114001 0 1.004038 0 0 0.114172 0 1.005339 0 0 0.099914 0.113838 0 1.003161 0
|
| 78 |
+
H H30 1 0.35723457 0.86908416 0.87983344 1 0 0.111807 0 0.941025 0 0 0.127363 0 1.00911 0 0 0.129351 0 1.007215 0 0 0.112687 0.125821 0 1.01061 0
|
| 79 |
+
H H31 1 0.48814083 0.13108722 0.62043032 1 0 0.111604 0 0.941039 0 0 0.127198 0 1.009328 0 0 0.129148 0 1.007472 0 0 0.112785 0.125589 0 1.011026 0
|
| 80 |
+
H H32 1 0.64277095 0.13091924 0.12016747 1 0 0.11184 0 0.941043 0 0 0.127347 0 1.009166 0 0 0.129333 0 1.007273 0 0 0.112681 0.125806 0 1.010666 0
|
| 81 |
+
H H33 1 0.51185996 0.86890922 0.37956859 1 0 0.111572 0 0.94094 0 0 0.127143 0 1.009253 0 0 0.129092 0 1.007398 0 0 0.112763 0.125535 0 1.010949 0
|
| 82 |
+
H H34 1 0.21326749 0.51160848 0.51062600 1 0 0.122973 0 0.968455 0 0 0.141646 0 1.031845 0 0 0.143762 0 1.030392 0 0 0.109978 0.140042 0 1.03289 0
|
| 83 |
+
H H35 1 0.70248867 0.48895080 0.98936621 1 0 0.122286 0 0.968383 0 0 0.140965 0 1.031958 0 0 0.143062 0 1.03055 0 0 0.109934 0.139477 0 1.032856 0
|
| 84 |
+
H H36 1 0.78672389 0.48838909 0.48937564 1 0 0.122993 0 0.968439 0 0 0.14167 0 1.031836 0 0 0.143785 0 1.030383 0 0 0.11001 0.140066 0 1.032881 0
|
| 85 |
+
H H37 1 0.29750455 0.51104797 0.01063293 1 0 0.122297 0 0.968325 0 0 0.141011 0 1.031866 0 0 0.14311 0 1.03045 0 0 0.109945 0.13952 0 1.032771 0
|
| 86 |
+
H H38 1 0.43470302 0.58164169 0.56684965 1 0 0.085 0 0.940226 0 0 0.103276 0 1.010135 0 0 0.104045 0 1.009772 0 0 0.097553 0.102534 0 1.010678 0
|
| 87 |
+
H H39 1 0.85393777 0.41905967 0.93298359 1 0 0.084162 0 0.941086 0 0 0.10279 0 1.010875 0 0 0.10363 0 1.01041 0 0 0.097453 0.10209 0 1.011221 0
|
| 88 |
+
H H40 1 0.56529088 0.41835594 0.43314807 1 0 0.08498 0 0.940301 0 0 0.103291 0 1.010171 0 0 0.104061 0 1.009808 0 0 0.097569 0.102549 0 1.010715 0
|
| 89 |
+
H H41 1 0.14605594 0.58094257 0.06701720 1 0 0.084111 0 0.941075 0 0 0.102772 0 1.010832 0 0 0.103608 0 1.01037 0 0 0.097465 0.102067 0 1.011182 0
|
| 90 |
+
H H42 1 0.34999948 0.71673980 0.54141684 1 0 0.101794 0 0.930993 0 0 0.121458 0 0.994599 0 0 0.122647 0 0.993557 0 0 0.108142 0.12038 0 0.995673 0
|
| 91 |
+
H H43 1 0.63436565 0.28385921 0.95848754 1 0 0.101428 0 0.930729 0 0 0.12151 0 0.99412 0 0 0.122669 0 0.993111 0 0 0.108232 0.120502 0 0.995061 0
|
| 92 |
+
H H44 1 0.64998923 0.28326243 0.45858461 1 0 0.101778 0 0.931064 0 0 0.121494 0 0.994609 0 0 0.122684 0 0.993567 0 0 0.108158 0.120419 0 0.995678 0
|
| 93 |
+
H H45 1 0.36563062 0.71614067 0.04151498 1 0 0.101393 0 0.930773 0 0 0.121496 0 0.994145 0 0 0.122652 0 0.99314 0 0 0.108214 0.12049 0 0.995084 0
|
| 94 |
+
C C46 1 0.86888787 0.78784197 0.62716379 1 0 0.685997 0 3.868481 0 0 0.641351 0 4.164312 0 0 0.677686 0 4.151637 0 0 0.213332 0.616649 0 4.172226 0
|
| 95 |
+
C C47 1 0.08142673 0.21222462 0.87282224 1 0 0.686371 0 3.867541 0 0 0.642143 0 4.162871 0 0 0.678524 0 4.150268 0 0 0.213557 0.61735 0 4.171087 0
|
| 96 |
+
C C48 1 0.13112298 0.21215214 0.37283489 1 0 0.685938 0 3.86826 0 0 0.641223 0 4.16413 0 0 0.677561 0 4.151456 0 0 0.213334 0.616521 0 4.172038 0
|
| 97 |
+
C C49 1 0.91857237 0.78778341 0.12718044 1 0 0.686468 0 3.867509 0 0 0.642217 0 4.16287 0 0 0.6786 0 4.150267 0 0 0.213644 0.617423 0 4.171083 0
|
| 98 |
+
C C50 1 0.93525227 0.90044894 0.56356337 1 0 -0.190492 0 3.777023 0 0 -0.177742 0 4.021088 0 0 -0.187156 0 4.042295 0 0 -0.036307 -0.1713 0 4.006558 0
|
| 99 |
+
C C51 1 0.03504929 0.09960206 0.93641504 1 0 -0.18987 0 3.775493 0 0 -0.177611 0 4.019607 0 0 -0.1871 0 4.041016 0 0 -0.035931 -0.171371 0 4.005338 0
|
| 100 |
+
C C52 1 0.06476563 0.09955680 0.43643712 1 0 -0.190394 0 3.776886 0 0 -0.177438 0 4.020727 0 0 -0.186858 0 4.041936 0 0 -0.036287 -0.170996 0 4.006195 0
|
| 101 |
+
C C53 1 0.96496324 0.90039791 0.06358161 1 0 -0.189982 0 3.775284 0 0 -0.177716 0 4.019428 0 0 -0.187206 0 4.040834 0 0 -0.035959 -0.171474 0 4.005158 0
|
| 102 |
+
C C54 1 0.88691268 0.02794933 0.56623490 1 0 0.335929 0 3.88116 0 0 0.32283 0 4.149405 0 0 0.336418 0 4.165571 0 0 0.071208 0.313488 0 4.138127 0
|
| 103 |
+
C C55 1 0.85913982 0.97230131 0.93378538 1 0 0.334845 0 3.880767 0 0 0.322514 0 4.147964 0 0 0.336081 0 4.164273 0 0 0.07075 0.312926 0 4.137184 0
|
| 104 |
+
C C56 1 0.11310090 0.97205524 0.43376547 1 0 0.335922 0 3.881329 0 0 0.322738 0 4.149596 0 0 0.336328 0 4.165763 0 0 0.071196 0.313397 0 4.138317 0
|
| 105 |
+
C C57 1 0.14087377 0.02770328 0.06621369 1 0 0.334917 0 3.880518 0 0 0.322563 0 4.147747 0 0 0.33613 0 4.164057 0 0 0.070711 0.312975 0 4.136967 0
|
| 106 |
+
C C58 1 0.04645436 0.87584887 0.49796351 1 0 -0.178687 0 3.731017 0 0 -0.208726 0 3.987485 0 0 -0.21168 0 4.005747 0 0 -0.102964 -0.206667 0 3.975289 0
|
| 107 |
+
C C59 1 0.17067937 0.12395560 0.00201328 1 0 -0.17855 0 3.730062 0 0 -0.208504 0 3.986328 0 0 -0.211534 0 4.004572 0 0 -0.1031 -0.206388 0 3.974148 0
|
| 108 |
+
C C60 1 0.95356239 0.12415455 0.50203544 1 0 -0.178731 0 3.73087 0 0 -0.208831 0 3.987256 0 0 -0.21179 0 4.005532 0 0 -0.102996 -0.206775 0 3.975065 0
|
| 109 |
+
C C61 1 0.82932873 0.87604550 0.99798545 1 0 -0.178543 0 3.729993 0 0 -0.208504 0 3.986259 0 0 -0.211518 0 4.004518 0 0 -0.103073 -0.206389 0 3.97408 0
|
| 110 |
+
C C62 1 0.29629494 0.71132697 0.71643975 1 0 0.644455 0 3.863768 0 0 0.574573 0 4.156112 0 0 0.610891 0 4.150926 0 0 0.354635 0.549809 0 4.159062 0
|
| 111 |
+
C C63 1 0.58510711 0.28911070 0.78366796 1 0 0.644912 0 3.864475 0 0 0.574257 0 4.158038 0 0 0.610554 0 4.152784 0 0 0.355033 0.549443 0 4.160934 0
|
| 112 |
+
C C64 1 0.70370048 0.28866123 0.28356553 1 0 0.644486 0 3.863807 0 0 0.574527 0 4.156118 0 0 0.610847 0 4.150936 0 0 0.354698 0.549767 0 4.159062 0
|
| 113 |
+
C C65 1 0.41488960 0.71089505 0.21633188 1 0 0.645032 0 3.86464 0 0 0.574499 0 4.158048 0 0 0.610804 0 4.152782 0 0 0.355082 0.549685 0 4.160949 0
|
| 114 |
+
C C66 1 0.02914435 0.53056403 0.76021890 1 0 -0.013994 0 3.584283 0 0 -0.073903 0 3.847969 0 0 -0.069656 0 3.857086 0 0 -0.052178 -0.076634 0 3.841782 0
|
| 115 |
+
C C67 1 0.49867433 0.46988620 0.73987276 1 0 -0.011403 0 3.582222 0 0 -0.074034 0 3.847843 0 0 -0.069805 0 3.857092 0 0 -0.052385 -0.076774 0 3.841574 0
|
| 116 |
+
C C68 1 0.97084953 0.46943355 0.23978208 1 0 -0.013706 0 3.583988 0 0 -0.073699 0 3.847639 0 0 -0.069452 0 3.856757 0 0 -0.052101 -0.076449 0 3.84149 0
|
| 117 |
+
C C69 1 0.50132387 0.53011255 0.26012769 1 0 -0.011474 0 3.582284 0 0 -0.07404 0 3.847866 0 0 -0.069817 0 3.857133 0 0 -0.052381 -0.076778 0 3.841584 0
|
| 118 |
+
C C70 1 0.06430401 0.46722201 0.66669626 1 0 -0.002358 0 3.585145 0 0 -0.068558 0 3.852274 0 0 -0.063823 0 3.861279 0 0 -0.046483 -0.071646 0 3.846199 0
|
| 119 |
+
C C71 1 0.59748710 0.53338471 0.83333875 1 0 -0.003601 0 3.584229 0 0 -0.068623 0 3.850786 0 0 -0.063889 0 3.859839 0 0 -0.046478 -0.071777 0 3.845006 0
|
| 120 |
+
C C72 1 0.93568560 0.53277201 0.33330895 1 0 -0.002446 0 3.585167 0 0 -0.068571 0 3.852169 0 0 -0.06382 0 3.861173 0 0 -0.046528 -0.071661 0 3.846113 0
|
| 121 |
+
C C73 1 0.40250672 0.46661525 0.16665855 1 0 -0.003533 0 3.584257 0 0 -0.068631 0 3.850902 0 0 -0.063893 0 3.85995 0 0 -0.046474 -0.071763 0 3.845093 0
|
| 122 |
+
C C74 1 0.21455223 0.78135844 0.86738393 1 0 -0.141392 0 3.660293 0 0 -0.238624 0 3.909018 0 0 -0.234804 0 3.918591 0 0 -0.126164 -0.241088 0 3.902346 0
|
| 123 |
+
C C75 1 0.43305851 0.21878605 0.63284027 1 0 -0.140742 0 3.661381 0 0 -0.238568 0 3.910044 0 0 -0.234679 0 3.919652 0 0 -0.126521 -0.241039 0 3.903494 0
|
| 124 |
+
C C76 1 0.78544954 0.21864496 0.13261698 1 0 -0.141564 0 3.660424 0 0 -0.238752 0 3.909128 0 0 -0.234929 0 3.9187 0 0 -0.126214 -0.241215 0 3.902455 0
|
| 125 |
+
C C77 1 0.56694228 0.78121040 0.36715799 1 0 -0.140628 0 3.661317 0 0 -0.238394 0 3.909975 0 0 -0.234503 0 3.919583 0 0 -0.12645 -0.24085 0 3.903431 0
|
| 126 |
+
C C78 1 0.31014661 0.60273689 0.56165377 1 0 -0.155472 0 3.671553 0 0 -0.259129 0 3.927951 0 0 -0.255112 0 3.936014 0 0 -0.13112 -0.261453 0 3.922601 0
|
| 127 |
+
C C79 1 0.70833078 0.39789666 0.93828468 1 0 -0.153901 0 3.669776 0 0 -0.257983 0 3.926424 0 0 -0.253962 0 3.934476 0 0 -0.13094 -0.260367 0 3.920842 0
|
| 128 |
+
C C80 1 0.68984468 0.39726301 0.43834810 1 0 -0.155466 0 3.6716 0 0 -0.259255 0 3.927983 0 0 -0.255235 0 3.936039 0 0 -0.131218 -0.261578 0 3.922637 0
|
| 129 |
+
C C81 1 0.29166118 0.60210209 0.06171577 1 0 -0.153845 0 3.669807 0 0 -0.257975 0 3.926436 0 0 -0.253951 0 3.934494 0 0 -0.130938 -0.260354 0 3.920859 0
|
| 130 |
+
N N82 1 0.19846252 0.67214271 0.78769459 1 0 -0.207882 0 3.393577 0 0 -0.120396 0 3.639883 0 0 -0.14024 0 3.657946 0 0 -0.284684 -0.106763 0 3.627191 0
|
| 131 |
+
N N83 1 0.52604768 0.32808139 0.71246896 1 0 -0.208506 0 3.394265 0 0 -0.120178 0 3.64137 0 0 -0.139967 0 3.659356 0 0 -0.285008 -0.106462 0 3.62857 0
|
| 132 |
+
N N84 1 0.80153640 0.32785251 0.21230877 1 0 -0.207895 0 3.393723 0 0 -0.120251 0 3.639854 0 0 -0.140092 0 3.657917 0 0 -0.284715 -0.106615 0 3.627159 0
|
| 133 |
+
N N85 1 0.47395435 0.67191505 0.28753060 1 0 -0.208582 0 3.394355 0 0 -0.12031 0 3.641439 0 0 -0.140102 0 3.659421 0 0 -0.285 -0.106591 0 3.628631 0
|
| 134 |
+
N N86 1 0.22364729 0.60011496 0.64472790 1 0 -0.204652 0 3.443178 0 0 -0.112124 0 3.685545 0 0 -0.132985 0 3.706575 0 0 -0.282866 -0.098166 0 3.6709 0
|
| 135 |
+
N N87 1 0.62421114 0.40056245 0.85529986 1 0 -0.203384 0 3.440867 0 0 -0.111754 0 3.684467 0 0 -0.132544 0 3.705408 0 0 -0.283233 -0.097531 0 3.669802 0
|
| 136 |
+
N N88 1 0.77635154 0.39988256 0.35527700 1 0 -0.204736 0 3.443163 0 0 -0.112089 0 3.685368 0 0 -0.13295 0 3.706394 0 0 -0.282847 -0.098142 0 3.670742 0
|
| 137 |
+
N N89 1 0.37577976 0.59943168 0.14469816 1 0 -0.203536 0 3.441074 0 0 -0.111962 0 3.684711 0 0 -0.132759 0 3.705652 0 0 -0.283302 -0.097743 0 3.670037 0
|
| 138 |
+
O O90 1 0.80773783 0.83146802 0.70151848 1 0 -0.763023 0 2.062224 0 0 -0.717188 0 2.328007 0 0 -0.750571 0 2.31388 0 0 -0.420555 -0.693573 0 2.337024 0
|
| 139 |
+
O O91 1 0.97642592 0.16884021 0.79857921 1 0 -0.762963 0 2.060768 0 0 -0.717072 0 2.326389 0 0 -0.750563 0 2.312305 0 0 -0.420544 -0.69355 0 2.335369 0
|
| 140 |
+
O O92 1 0.19226895 0.16853541 0.29848048 1 0 -0.762948 0 2.062307 0 0 -0.717129 0 2.328137 0 0 -0.750508 0 2.314011 0 0 -0.420537 -0.693515 0 2.337152 0
|
| 141 |
+
O O93 1 0.02357588 0.83116323 0.20141909 1 0 -0.762994 0 2.061135 0 0 -0.717113 0 2.32678 0 0 -0.750604 0 2.312692 0 0 -0.42061 -0.693593 0 2.335763 0
|
| 142 |
+
O O94 1 0.77929582 0.05702640 0.62676806 1 0 -0.737663 0 2.074845 0 0 -0.695595 0 2.341125 0 0 -0.728632 0 2.334088 0 0 -0.450098 -0.672338 0 2.34537 0
|
| 143 |
+
O O95 1 0.72254032 0.94336427 0.87327966 1 0 -0.737194 0 2.07558 0 0 -0.695281 0 2.341555 0 0 -0.72831 0 2.334556 0 0 -0.44974 -0.671927 0 2.346015 0
|
| 144 |
+
O O96 1 0.22070731 0.94297472 0.37323001 1 0 -0.737641 0 2.074915 0 0 -0.695576 0 2.341239 0 0 -0.728615 0 2.334205 0 0 -0.450127 -0.672318 0 2.345481 0
|
| 145 |
+
O O97 1 0.27746530 0.05663683 0.12671906 1 0 -0.737243 0 2.075637 0 0 -0.695323 0 2.341604 0 0 -0.728351 0 2.334605 0 0 -0.449726 -0.67197 0 2.346067 0
|
| 146 |
+
O O98 1 0.44019196 0.83686657 0.71627378 1 0 -0.731095 0 2.112931 0 0 -0.684022 0 2.387204 0 0 -0.713562 0 2.370746 0 0 -0.391884 -0.663149 0 2.398191 0
|
| 147 |
+
O O99 1 0.60341260 0.16352238 0.78388181 1 0 -0.732267 0 2.114776 0 0 -0.684873 0 2.389586 0 0 -0.71428 0 2.373093 0 0 -0.391813 -0.663529 0 2.400339 0
|
| 148 |
+
O O100 1 0.55981014 0.16312751 0.28372751 1 0 -0.731083 0 2.112964 0 0 -0.684014 0 2.387227 0 0 -0.713552 0 2.370768 0 0 -0.391872 -0.663143 0 2.398214 0
|
| 149 |
+
O O101 1 0.39659209 0.83646937 0.21611924 1 0 -0.732233 0 2.115113 0 0 -0.684864 0 2.38985 0 0 -0.714267 0 2.37335 0 0 -0.39183 -0.663523 0 2.400604 0
|
| 150 |
+
O O102 1 0.87221048 0.65813910 0.61031744 1 0 -0.574381 0 1.918873 0 0 -0.532264 0 2.140625 0 0 -0.553379 0 2.131595 0 0 -0.30263 -0.517463 0 2.146383 0
|
| 151 |
+
O O103 1 0.21468181 0.34172162 0.88958020 1 0 -0.574586 0 1.919044 0 0 -0.532625 0 2.140595 0 0 -0.553858 0 2.131629 0 0 -0.302917 -0.518058 0 2.146533 0
|
| 152 |
+
O O104 1 0.12780410 0.34187246 0.38968363 1 0 -0.574508 0 1.918466 0 0 -0.532376 0 2.140234 0 0 -0.553493 0 2.131208 0 0 -0.302677 -0.51757 0 2.145989 0
|
| 153 |
+
O O105 1 0.78531066 0.65828063 0.11041929 1 0 -0.574665 0 1.918783 0 0 -0.532636 0 2.140285 0 0 -0.553866 0 2.131316 0 0 -0.302951 -0.518067 0 2.14622 0
|
qmof_database/relaxed_structures/qmof-2452a0f.cif
ADDED
|
@@ -0,0 +1,179 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH10C12SN4O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.68864423
|
| 5 |
+
_cell_length_b 14.86090352
|
| 6 |
+
_cell_length_c 16.52187205
|
| 7 |
+
_cell_angle_alpha 90.00047574
|
| 8 |
+
_cell_angle_beta 97.91075692
|
| 9 |
+
_cell_angle_gamma 90.00074262
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH10C12SN4O5
|
| 12 |
+
_chemical_formula_sum 'Zn4 H40 C48 S4 N16 O20'
|
| 13 |
+
_cell_volume 1626.63410131
|
| 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 |
+
Zn Zn0 1 0.13076409 0.17752998 0.58828761 1 0 0.971489 0 1.910554 0 0 0.780746 0 2.36553 0 0 0.82396 0 2.317316 0 0 0.71938 0.7506 0 2.398961 0
|
| 49 |
+
Zn Zn1 1 0.63074779 0.32246850 0.08828413 1 0 0.971523 0 1.910513 0 0 0.780819 0 2.365394 0 0 0.824028 0 2.317186 0 0 0.71943 0.750677 0 2.398824 0
|
| 50 |
+
Zn Zn2 1 0.86923443 0.82246989 0.41171351 1 0 0.971515 0 1.910475 0 0 0.780805 0 2.365379 0 0 0.824019 0 2.31717 0 0 0.719389 0.75066 0 2.398809 0
|
| 51 |
+
Zn Zn3 1 0.36925072 0.67753541 0.91171699 1 0 0.971499 0 1.910516 0 0 0.780792 0 2.365425 0 0 0.824003 0 2.317217 0 0 0.719398 0.750647 0 2.398856 0
|
| 52 |
+
H H4 1 0.00557318 0.34242349 0.47075196 1 0 0.089701 0 0.924613 0 0 0.099073 0 0.983587 0 0 0.101842 0 0.980986 0 0 0.122821 0.096962 0 0.985566 0
|
| 53 |
+
H H5 1 0.50552672 0.15758250 0.97074562 1 0 0.089592 0 0.924625 0 0 0.098956 0 0.983633 0 0 0.101738 0 0.981012 0 0 0.122739 0.096845 0 0.985613 0
|
| 54 |
+
H H6 1 0.99444194 0.65757974 0.52925189 1 0 0.089609 0 0.924549 0 0 0.098971 0 0.983556 0 0 0.101749 0 0.98094 0 0 0.122764 0.09686 0 0.985535 0
|
| 55 |
+
H H7 1 0.49444615 0.84242410 0.02925772 1 0 0.089663 0 0.924555 0 0 0.099005 0 0.98358 0 0 0.101793 0 0.980951 0 0 0.122766 0.096893 0 0.98556 0
|
| 56 |
+
H H8 1 0.00719326 0.37366990 0.32056722 1 0 0.112167 0 0.938731 0 0 0.122424 0 0.9941 0 0 0.125794 0 0.993437 0 0 0.111916 0.119964 0 0.994829 0
|
| 57 |
+
H H9 1 0.50717298 0.12633001 0.82056451 1 0 0.112138 0 0.93882 0 0 0.122388 0 0.994205 0 0 0.125759 0 0.993538 0 0 0.111902 0.119927 0 0.994932 0
|
| 58 |
+
H H10 1 0.99278865 0.62632863 0.67943359 1 0 0.112152 0 0.938784 0 0 0.122447 0 0.994106 0 0 0.125822 0 0.993439 0 0 0.111913 0.119988 0 0.994838 0
|
| 59 |
+
H H11 1 0.49280895 0.87367323 0.17944054 1 0 0.112262 0 0.938738 0 0 0.122529 0 0.994088 0 0 0.125903 0 0.993421 0 0 0.11196 0.120071 0 0.99482 0
|
| 60 |
+
H H12 1 0.10760376 0.25093969 0.23157668 1 0 0.120666 0 0.954176 0 0 0.12847 0 1.014426 0 0 0.131981 0 1.011814 0 0 0.112056 0.125779 0 1.016412 0
|
| 61 |
+
H H13 1 0.60760702 0.24905392 0.73157316 1 0 0.120659 0 0.954092 0 0 0.128387 0 1.01444 0 0 0.131898 0 1.01183 0 0 0.112033 0.125699 0 1.016428 0
|
| 62 |
+
H H14 1 0.89238721 0.74906355 0.76842403 1 0 0.120697 0 0.95407 0 0 0.128446 0 1.014402 0 0 0.131958 0 1.011792 0 0 0.112022 0.125751 0 1.016387 0
|
| 63 |
+
H H15 1 0.39239752 0.75093989 0.26842527 1 0 0.120669 0 0.954214 0 0 0.12848 0 1.014452 0 0 0.131995 0 1.011834 0 0 0.112045 0.125784 0 1.016436 0
|
| 64 |
+
H H16 1 0.20528522 0.10000126 0.29584039 1 0 0.10974 0 0.931186 0 0 0.123143 0 0.982827 0 0 0.125963 0 0.982922 0 0 0.11292 0.121086 0 0.982979 0
|
| 65 |
+
H H17 1 0.70528428 0.39999620 0.79583777 1 0 0.109761 0 0.931132 0 0 0.123158 0 0.982781 0 0 0.125979 0 0.982873 0 0 0.112913 0.1211 0 0.982933 0
|
| 66 |
+
H H18 1 0.79472535 0.90000467 0.70415898 1 0 0.109762 0 0.931076 0 0 0.123165 0 0.982718 0 0 0.125986 0 0.982808 0 0 0.112927 0.121106 0 0.982869 0
|
| 67 |
+
H H19 1 0.29472177 0.59999896 0.20416135 1 0 0.109714 0 0.931187 0 0 0.123119 0 0.982832 0 0 0.12594 0 0.982922 0 0 0.112896 0.12106 0 0.982983 0
|
| 68 |
+
H H20 1 0.25908057 0.00023082 0.42335866 1 0 0.123286 0 0.923268 0 0 0.13072 0 0.985362 0 0 0.134961 0 0.980166 0 0 0.128725 0.127502 0 0.989373 0
|
| 69 |
+
H H21 1 0.75907530 0.49977015 0.92336079 1 0 0.123319 0 0.923313 0 0 0.130733 0 0.985405 0 0 0.134977 0 0.980199 0 0 0.128735 0.127518 0 0.989417 0
|
| 70 |
+
H H22 1 0.74091943 0.99976502 0.57663830 1 0 0.123242 0 0.923427 0 0 0.130683 0 0.985497 0 0 0.134922 0 0.980305 0 0 0.128715 0.127465 0 0.989502 0
|
| 71 |
+
H H23 1 0.24091568 0.50023645 0.07664234 1 0 0.1233 0 0.923363 0 0 0.130717 0 0.985433 0 0 0.134954 0 0.980243 0 0 0.128725 0.127502 0 0.989441 0
|
| 72 |
+
H H24 1 0.42494742 0.83010043 0.64420062 1 0 0.136784 0 0.994637 0 0 0.144852 0 1.053208 0 0 0.148958 0 1.051064 0 0 0.115632 0.141844 0 1.054847 0
|
| 73 |
+
H H25 1 0.92494588 0.66989869 0.14420225 1 0 0.136775 0 0.994663 0 0 0.144874 0 1.053196 0 0 0.148981 0 1.051051 0 0 0.115667 0.141868 0 1.054838 0
|
| 74 |
+
H H26 1 0.57506163 0.16989877 0.35579564 1 0 0.136773 0 0.994547 0 0 0.144792 0 1.053177 0 0 0.148899 0 1.051032 0 0 0.115628 0.141783 0 1.054817 0
|
| 75 |
+
H H27 1 0.07504962 0.33010186 0.85579992 1 0 0.13672 0 0.994702 0 0 0.144823 0 1.053242 0 0 0.14893 0 1.051098 0 0 0.115643 0.141816 0 1.054883 0
|
| 76 |
+
H H28 1 0.47734261 0.71246019 0.75265554 1 0 0.09694 0 0.922475 0 0 0.105908 0 0.980906 0 0 0.108735 0 0.978489 0 0 0.127479 0.103764 0 0.982803 0
|
| 77 |
+
H H29 1 0.97734030 0.78753889 0.25265560 1 0 0.096907 0 0.922485 0 0 0.10587 0 0.980925 0 0 0.108697 0 0.978507 0 0 0.127475 0.103727 0 0.982823 0
|
| 78 |
+
H H30 1 0.52266496 0.28753699 0.24734608 1 0 0.09699 0 0.922416 0 0 0.105945 0 0.980868 0 0 0.10877 0 0.978445 0 0 0.127503 0.1038 0 0.982766 0
|
| 79 |
+
H H31 1 0.02265672 0.21245829 0.74734908 1 0 0.096831 0 0.922564 0 0 0.105801 0 0.981004 0 0 0.108627 0 0.978579 0 0 0.127462 0.10366 0 0.9829 0
|
| 80 |
+
H H32 1 0.17832527 0.86216561 0.90999685 1 0 0.094662 0 0.919778 0 0 0.103511 0 0.978498 0 0 0.106268 0 0.976282 0 0 0.127561 0.101394 0 0.980299 0
|
| 81 |
+
H H33 1 0.67831965 0.63783587 0.40999257 1 0 0.094693 0 0.919724 0 0 0.103517 0 0.978488 0 0 0.106274 0 0.976273 0 0 0.127567 0.101399 0 0.98029 0
|
| 82 |
+
H H34 1 0.82166569 0.13783560 0.09000325 1 0 0.094682 0 0.919789 0 0 0.103492 0 0.97854 0 0 0.106247 0 0.976325 0 0 0.127569 0.101376 0 0.98034 0
|
| 83 |
+
H H35 1 0.32168944 0.36215996 0.59001095 1 0 0.094627 0 0.919862 0 0 0.103456 0 0.978602 0 0 0.106212 0 0.976385 0 0 0.127512 0.101338 0 0.980404 0
|
| 84 |
+
H H36 1 0.14876564 0.99501704 0.81417377 1 0 0.122938 0 0.928229 0 0 0.134153 0 0.980247 0 0 0.137988 0 0.978683 0 0 0.119515 0.131373 0 0.981547 0
|
| 85 |
+
H H37 1 0.64877691 0.50498070 0.31417366 1 0 0.122922 0 0.928158 0 0 0.134117 0 0.980187 0 0 0.137953 0 0.978622 0 0 0.119515 0.131338 0 0.981489 0
|
| 86 |
+
H H38 1 0.85123136 0.00498082 0.18582545 1 0 0.122974 0 0.928217 0 0 0.134193 0 0.980216 0 0 0.138029 0 0.978651 0 0 0.119531 0.131415 0 0.981518 0
|
| 87 |
+
H H39 1 0.35124576 0.49501715 0.68583000 1 0 0.122957 0 0.928158 0 0 0.134169 0 0.980171 0 0 0.138006 0 0.978604 0 0 0.119511 0.131388 0 0.981475 0
|
| 88 |
+
H H40 1 0.30623260 0.92396074 0.55748731 1 0 0.31896 0 0.943346 0 0 0.290781 0 1.019293 0 0 0.301155 0 1.011479 0 0 0.306197 0.283454 0 1.024732 0
|
| 89 |
+
H H41 1 0.80623107 0.57603959 0.05749066 1 0 0.319035 0 0.943169 0 0 0.290767 0 1.019256 0 0 0.301142 0 1.011441 0 0 0.306196 0.283442 0 1.024695 0
|
| 90 |
+
H H42 1 0.69375834 0.07604250 0.44250795 1 0 0.319058 0 0.943162 0 0 0.290822 0 1.019193 0 0 0.3012 0 1.011369 0 0 0.306193 0.283495 0 1.024635 0
|
| 91 |
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H H43 1 0.19376293 0.42396163 0.94251385 1 0 0.318816 0 0.943553 0 0 0.290767 0 1.019285 0 0 0.301126 0 1.011499 0 0 0.306168 0.283439 0 1.024728 0
|
| 92 |
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C C44 1 0.05527127 0.29206716 0.42984500 1 0 0.154679 0 3.685162 0 0 0.121041 0 3.938063 0 0 0.128778 0 3.954374 0 0 0.063181 0.115912 0 3.927342 0
|
| 93 |
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C C45 1 0.55525813 0.20793269 0.92984208 1 0 0.154825 0 3.685181 0 0 0.121151 0 3.938099 0 0 0.12888 0 3.954399 0 0 0.063272 0.116021 0 3.927375 0
|
| 94 |
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C C46 1 0.94472423 0.70793204 0.57015656 1 0 0.155004 0 3.685238 0 0 0.121384 0 3.938151 0 0 0.129116 0 3.954456 0 0 0.063354 0.116254 0 3.927431 0
|
| 95 |
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C C47 1 0.44473133 0.79206853 0.07015976 1 0 0.154775 0 3.685208 0 0 0.121134 0 3.938123 0 0 0.128861 0 3.95442 0 0 0.06327 0.116005 0 3.927403 0
|
| 96 |
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C C48 1 0.05484033 0.30850184 0.34657582 1 0 -0.106685 0 3.69101 0 0 -0.119596 0 3.940502 0 0 -0.126434 0 3.961048 0 0 -0.074636 -0.115435 0 3.927018 0
|
| 97 |
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C C49 1 0.55483270 0.19149521 0.84657248 1 0 -0.106701 0 3.691095 0 0 -0.119615 0 3.940619 0 0 -0.12645 0 3.961162 0 0 -0.07464 -0.11545 0 3.927131 0
|
| 98 |
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C C50 1 0.94515213 0.69150072 0.65342195 1 0 -0.106867 0 3.691493 0 0 -0.119811 0 3.940977 0 0 -0.126652 0 3.961524 0 0 -0.074715 -0.115651 0 3.927496 0
|
| 99 |
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C C51 1 0.44516733 0.80850466 0.15342994 1 0 -0.106805 0 3.691126 0 0 -0.119751 0 3.940635 0 0 -0.126592 0 3.961184 0 0 -0.074685 -0.11559 0 3.927153 0
|
| 100 |
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C C52 1 0.11086988 0.23949453 0.29713433 1 0 0.004944 0 3.680304 0 0 -0.014577 0 3.933507 0 0 -0.010842 0 3.951664 0 0 -0.061383 -0.016803 0 3.921369 0
|
| 101 |
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C C53 1 0.61087655 0.26050038 0.79713350 1 0 0.004969 0 3.6804 0 0 -0.014512 0 3.933614 0 0 -0.010778 0 3.951764 0 0 -0.061357 -0.016745 0 3.921479 0
|
| 102 |
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C C54 1 0.88912559 0.76050736 0.70286300 1 0 0.004983 0 3.680446 0 0 -0.01453 0 3.933706 0 0 -0.010794 0 3.951855 0 0 -0.061334 -0.016752 0 3.921564 0
|
| 103 |
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C C55 1 0.38913556 0.73949277 0.20286897 1 0 0.004956 0 3.680277 0 0 -0.014551 0 3.933449 0 0 -0.010816 0 3.951602 0 0 -0.061326 -0.016767 0 3.921299 0
|
| 104 |
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C C56 1 0.16404160 0.15612374 0.33265650 1 0 -0.144772 0 3.704575 0 0 -0.166297 0 3.959797 0 0 -0.173802 0 3.982097 0 0 -0.076358 -0.161574 0 3.945047 0
|
| 105 |
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C C57 1 0.66404793 0.34387113 0.83265749 1 0 -0.144708 0 3.704584 0 0 -0.166239 0 3.959763 0 0 -0.173739 0 3.982056 0 0 -0.076291 -0.161515 0 3.945012 0
|
| 106 |
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C C58 1 0.83595992 0.84387815 0.66734236 1 0 -0.144776 0 3.704428 0 0 -0.1663 0 3.959615 0 0 -0.173802 0 3.981915 0 0 -0.07632 -0.161575 0 3.94486 0
|
| 107 |
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C C59 1 0.33595662 0.65612269 0.16734275 1 0 -0.144661 0 3.704597 0 0 -0.166249 0 3.95979 0 0 -0.173753 0 3.982092 0 0 -0.076323 -0.161525 0 3.945037 0
|
| 108 |
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C C60 1 0.16423460 0.14471231 0.41661655 1 0 0.214689 0 3.777988 0 0 0.208807 0 4.032534 0 0 0.214956 0 4.051831 0 0 0.119387 0.204718 0 4.019755 0
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| 109 |
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|
| 110 |
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C C62 1 0.83577145 0.85529160 0.58338317 1 0 0.21475 0 3.777861 0 0 0.208945 0 4.032313 0 0 0.215092 0 4.051609 0 0 0.11941 0.204852 0 4.019533 0
|
| 111 |
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C C63 1 0.33577685 0.64471048 0.08338637 1 0 0.214651 0 3.778112 0 0 0.208885 0 4.03243 0 0 0.215032 0 4.051726 0 0 0.119392 0.204792 0 4.019655 0
|
| 112 |
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C C64 1 0.22020241 0.05919498 0.45789819 1 0 0.061354 0 3.563368 0 0 0.011797 0 3.833328 0 0 0.021916 0 3.839298 0 0 0.075908 0.004658 0 3.830028 0
|
| 113 |
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C C65 1 0.72020427 0.44080608 0.95789482 1 0 0.061243 0 3.563201 0 0 0.011708 0 3.8331 0 0 0.021827 0 3.839065 0 0 0.075828 0.004568 0 3.829813 0
|
| 114 |
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C C66 1 0.77980061 0.94080422 0.54209773 1 0 0.061454 0 3.563687 0 0 0.011857 0 3.833624 0 0 0.021976 0 3.839595 0 0 0.07597 0.004724 0 3.830319 0
|
| 115 |
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C C67 1 0.27979423 0.55919783 0.04210388 1 0 0.061249 0 3.563536 0 0 0.011728 0 3.833375 0 0 0.021845 0 3.839337 0 0 0.07587 0.004588 0 3.830081 0
|
| 116 |
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C C68 1 0.25102847 0.00122512 0.66518790 1 0 0.504429 0 3.79039 0 0 0.456437 0 4.072573 0 0 0.485587 0 4.072978 0 0 0.248663 0.436762 0 4.071803 0
|
| 117 |
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C C69 1 0.75102840 0.49877342 0.16518603 1 0 0.504358 0 3.790514 0 0 0.456333 0 4.072737 0 0 0.485482 0 4.07315 0 0 0.248739 0.43666 0 4.071966 0
|
| 118 |
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C C70 1 0.74897003 0.99877610 0.33481201 1 0 0.504384 0 3.790354 0 0 0.456338 0 4.072623 0 0 0.485488 0 4.073034 0 0 0.248733 0.436662 0 4.07186 0
|
| 119 |
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C C71 1 0.24896559 0.50121905 0.83481545 1 0 0.504369 0 3.790354 0 0 0.456375 0 4.072572 0 0 0.485529 0 4.072981 0 0 0.248886 0.43672 0 4.071769 0
|
| 120 |
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C C72 1 0.28761281 0.92365864 0.72236029 1 0 -0.000309 0 3.763539 0 0 0.014737 0 4.001345 0 0 0.012921 0 4.022578 0 0 0.005754 0.015982 0 3.98704 0
|
| 121 |
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C C73 1 0.78760525 0.57633973 0.22236028 1 0 -0.000315 0 3.763482 0 0 0.014682 0 4.001374 0 0 0.012868 0 4.022602 0 0 0.005744 0.015926 0 3.98707 0
|
| 122 |
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C C74 1 0.71239624 0.07634056 0.27763536 1 0 -0.000138 0 3.763428 0 0 0.014902 0 4.00125 0 0 0.013087 0 4.022484 0 0 0.005774 0.016148 0 3.986945 0
|
| 123 |
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C C75 1 0.21239929 0.42366216 0.77763875 1 0 -0.000205 0 3.763542 0 0 0.0148 0 4.001397 0 0 0.012984 0 4.022626 0 0 0.005749 0.016042 0 3.987088 0
|
| 124 |
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C C76 1 0.37795628 0.84289724 0.70373407 1 0 -0.138467 0 3.686179 0 0 -0.162161 0 3.935237 0 0 -0.167748 0 3.955745 0 0 -0.077753 -0.158534 0 3.921676 0
|
| 125 |
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C C77 1 0.87794978 0.65710081 0.20373291 1 0 -0.138477 0 3.686078 0 0 -0.162195 0 3.935163 0 0 -0.167782 0 3.955669 0 0 -0.077837 -0.158569 0 3.9216 0
|
| 126 |
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C C78 1 0.62205278 0.15710129 0.29626219 1 0 -0.138491 0 3.686081 0 0 -0.162162 0 3.935183 0 0 -0.167751 0 3.955692 0 0 -0.077771 -0.158531 0 3.921622 0
|
| 127 |
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C C79 1 0.12205023 0.34289838 0.79626709 1 0 -0.138422 0 3.685966 0 0 -0.162154 0 3.935052 0 0 -0.16774 0 3.955562 0 0 -0.077817 -0.158524 0 3.921481 0
|
| 128 |
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C C80 1 0.40305096 0.77582965 0.76289311 1 0 0.150153 0 3.645203 0 0 0.116932 0 3.897399 0 0 0.123611 0 3.913904 0 0 0.063266 0.112471 0 3.886397 0
|
| 129 |
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C C81 1 0.90304510 0.72417178 0.26289067 1 0 0.150228 0 3.645012 0 0 0.117027 0 3.897189 0 0 0.123705 0 3.913696 0 0 0.06331 0.112565 0 3.886193 0
|
| 130 |
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C C82 1 0.59694905 0.22416887 0.23710507 1 0 0.149996 0 3.645156 0 0 0.116798 0 3.897347 0 0 0.123482 0 3.913853 0 0 0.063189 0.112337 0 3.886344 0
|
| 131 |
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C C83 1 0.09695491 0.27582540 0.73710932 1 0 0.150245 0 3.645121 0 0 0.117033 0 3.897321 0 0 0.123713 0 3.91383 0 0 0.063332 0.112569 0 3.886324 0
|
| 132 |
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C C84 1 0.24173796 0.86075243 0.85263091 1 0 0.142134 0 3.672927 0 0 0.109368 0 3.924401 0 0 0.115415 0 3.942031 0 0 0.061762 0.105267 0 3.912725 0
|
| 133 |
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C C85 1 0.74173541 0.63924957 0.35262862 1 0 0.142156 0 3.673004 0 0 0.109361 0 3.924513 0 0 0.115406 0 3.942144 0 0 0.061757 0.105262 0 3.912833 0
|
| 134 |
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C C86 1 0.75825601 0.13924610 0.14736694 1 0 0.142105 0 3.672973 0 0 0.109361 0 3.924416 0 0 0.115408 0 3.942046 0 0 0.061765 0.105262 0 3.91274 0
|
| 135 |
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C C87 1 0.25827367 0.36075031 0.64737368 1 0 0.142103 0 3.67304 0 0 0.109356 0 3.924474 0 0 0.115401 0 3.942104 0 0 0.0618 0.105258 0 3.912795 0
|
| 136 |
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C C88 1 0.22123203 0.93286079 0.79889403 1 0 -0.123771 0 3.702686 0 0 -0.145027 0 3.947927 0 0 -0.150447 0 3.9685 0 0 -0.069822 -0.141568 0 3.934274 0
|
| 137 |
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C C89 1 0.72123473 0.56714261 0.29889451 1 0 -0.123781 0 3.702668 0 0 -0.144931 0 3.947856 0 0 -0.150349 0 3.968426 0 0 -0.06982 -0.141475 0 3.934204 0
|
| 138 |
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C C90 1 0.77877099 0.06714042 0.20110250 1 0 -0.123875 0 3.702754 0 0 -0.145086 0 3.947933 0 0 -0.150504 0 3.9685 0 0 -0.069852 -0.141631 0 3.934288 0
|
| 139 |
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C C91 1 0.27878492 0.43285794 0.70110777 1 0 -0.12372 0 3.702607 0 0 -0.144913 0 3.947761 0 0 -0.150329 0 3.968329 0 0 -0.069761 -0.141458 0 3.934113 0
|
| 140 |
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S S92 1 0.66424543 0.20173922 0.56053467 1 0 1.55899 0 5.852911 0 0 1.444643 0 6.398326 0 0 1.500665 0 6.361781 0 0 0.530554 1.405287 0 6.421996 0
|
| 141 |
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S S93 1 0.16423914 0.29826526 0.06053535 1 0 1.558991 0 5.852566 0 0 1.444693 0 6.397968 0 0 1.500717 0 6.361428 0 0 0.530691 1.40534 0 6.421635 0
|
| 142 |
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S S94 1 0.33575307 0.79826469 0.43946343 1 0 1.559031 0 5.852611 0 0 1.444696 0 6.398033 0 0 1.500716 0 6.361493 0 0 0.530572 1.405343 0 6.421704 0
|
| 143 |
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S S95 1 0.83575485 0.70173461 0.93946673 1 0 1.558788 0 5.85271 0 0 1.444516 0 6.398087 0 0 1.500538 0 6.361547 0 0 0.5305 1.405165 0 6.421753 0
|
| 144 |
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N N96 1 0.11061341 0.21273919 0.46392361 1 0 -0.346976 0 3.258618 0 0 -0.274669 0 3.528524 0 0 -0.291717 0 3.542417 0 0 -0.316554 -0.263487 0 3.519519 0
|
| 145 |
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N N97 1 0.61060130 0.28725995 0.96392013 1 0 -0.347048 0 3.258903 0 0 -0.27467 0 3.528642 0 0 -0.291724 0 3.542547 0 0 -0.316603 -0.263487 0 3.519634 0
|
| 146 |
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N N98 1 0.88939568 0.78726203 0.53607931 1 0 -0.347094 0 3.258597 0 0 -0.27484 0 3.528515 0 0 -0.29189 0 3.54241 0 0 -0.316635 -0.263659 0 3.519513 0
|
| 147 |
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|
| 148 |
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N N100 1 0.21356168 0.05811194 0.53556414 1 0 -0.126515 0 3.369468 0 0 -0.069995 0 3.65075 0 0 -0.078002 0 3.665777 0 0 -0.218662 -0.065161 0 3.641278 0
|
| 149 |
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N N101 1 0.71356432 0.44188654 0.03556380 1 0 -0.126491 0 3.369401 0 0 -0.070045 0 3.65066 0 0 -0.078046 0 3.665683 0 0 -0.21864 -0.065218 0 3.641207 0
|
| 150 |
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N N102 1 0.78643683 0.94188995 0.46443578 1 0 -0.126582 0 3.369665 0 0 -0.070045 0 3.650902 0 0 -0.078053 0 3.66593 0 0 -0.218676 -0.065214 0 3.641434 0
|
| 151 |
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N N103 1 0.28643571 0.55811333 0.96443801 1 0 -0.12644 0 3.369353 0 0 -0.069997 0 3.650645 0 0 -0.077989 0 3.665656 0 0 -0.218633 -0.065164 0 3.641183 0
|
| 152 |
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N N104 1 0.26101216 0.98622612 0.58383074 1 0 -0.289639 0 3.322535 0 0 -0.238802 0 3.56526 0 0 -0.262896 0 3.582041 0 0 -0.265069 -0.222387 0 3.553774 0
|
| 153 |
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N N105 1 0.76101466 0.51376880 0.08383142 1 0 -0.289608 0 3.322922 0 0 -0.238587 0 3.565553 0 0 -0.262686 0 3.582346 0 0 -0.264979 -0.22217 0 3.554064 0
|
| 154 |
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N N106 1 0.73898633 0.01377308 0.41616494 1 0 -0.289626 0 3.322712 0 0 -0.23873 0 3.565458 0 0 -0.262817 0 3.58223 0 0 -0.265047 -0.222316 0 3.553977 0
|
| 155 |
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N N107 1 0.23899742 0.48623040 0.91616621 1 0 -0.289505 0 3.323179 0 0 -0.238661 0 3.565749 0 0 -0.262757 0 3.582562 0 0 -0.265032 -0.222257 0 3.554263 0
|
| 156 |
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N N108 1 0.33442443 0.78418594 0.83510725 1 0 -0.285955 0 3.310781 0 0 -0.199928 0 3.576772 0 0 -0.217205 0 3.592077 0 0 -0.318616 -0.188353 0 3.566558 0
|
| 157 |
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N N109 1 0.83441528 0.71581643 0.33510396 1 0 -0.286002 0 3.310696 0 0 -0.199973 0 3.576705 0 0 -0.21725 0 3.592008 0 0 -0.31862 -0.188399 0 3.566489 0
|
| 158 |
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N N110 1 0.66557557 0.21581326 0.16489033 1 0 -0.28586 0 3.310635 0 0 -0.199834 0 3.576577 0 0 -0.217114 0 3.591884 0 0 -0.318578 -0.188258 0 3.56636 0
|
| 159 |
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N N111 1 0.16558171 0.28418479 0.66489526 1 0 -0.285923 0 3.310692 0 0 -0.199919 0 3.576695 0 0 -0.217194 0 3.591998 0 0 -0.318633 -0.188343 0 3.566477 0
|
| 160 |
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O O112 1 0.20694739 0.07615730 0.69180397 1 0 -0.51294 0 2.017773 0 0 -0.456772 0 2.25541 0 0 -0.479842 0 2.247454 0 0 -0.264468 -0.440975 0 2.260471 0
|
| 161 |
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O O113 1 0.70695096 0.42383315 0.19180416 1 0 -0.512954 0 2.017637 0 0 -0.45686 0 2.255375 0 0 -0.479935 0 2.247425 0 0 -0.264625 -0.441059 0 2.260435 0
|
| 162 |
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O O114 1 0.79306317 0.92383719 0.30819237 1 0 -0.513059 0 2.017505 0 0 -0.456942 0 2.255274 0 0 -0.480019 0 2.247322 0 0 -0.264639 -0.441138 0 2.260333 0
|
| 163 |
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O O115 1 0.29305962 0.57617008 0.80819521 1 0 -0.513121 0 2.017109 0 0 -0.457048 0 2.254888 0 0 -0.480132 0 2.246942 0 0 -0.264775 -0.441244 0 2.259932 0
|
| 164 |
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O O116 1 0.49462622 0.19116018 0.60910194 1 0 -0.748612 0 1.986407 0 0 -0.695684 0 2.257916 0 0 -0.719948 0 2.24131 0 0 -0.36703 -0.677522 0 2.268358 0
|
| 165 |
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O O117 1 0.99461556 0.30884060 0.10910412 1 0 -0.748662 0 1.986365 0 0 -0.695768 0 2.257884 0 0 -0.720011 0 2.241238 0 0 -0.367148 -0.677609 0 2.268339 0
|
| 166 |
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O O118 1 0.50537227 0.80884642 0.39089494 1 0 -0.74867 0 1.98631 0 0 -0.695754 0 2.257825 0 0 -0.720014 0 2.241208 0 0 -0.36711 -0.677591 0 2.268262 0
|
| 167 |
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O O119 1 0.00537694 0.69115658 0.89090031 1 0 -0.748595 0 1.986357 0 0 -0.695659 0 2.257799 0 0 -0.719914 0 2.241177 0 0 -0.367041 -0.677492 0 2.268235 0
|
| 168 |
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O O120 1 0.83948928 0.14572045 0.60293423 1 0 -0.772489 0 2.003413 0 0 -0.706935 0 2.289464 0 0 -0.730981 0 2.268126 0 0 -0.387654 -0.68922 0 2.303232 0
|
| 169 |
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O O121 1 0.33949083 0.35428611 0.10293516 1 0 -0.772502 0 2.003392 0 0 -0.706944 0 2.289415 0 0 -0.730987 0 2.268068 0 0 -0.387665 -0.689225 0 2.303179 0
|
| 170 |
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O O122 1 0.16050922 0.85428481 0.39706447 1 0 -0.772468 0 2.003357 0 0 -0.706893 0 2.289388 0 0 -0.730935 0 2.268041 0 0 -0.38763 -0.689172 0 2.303147 0
|
| 171 |
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O O123 1 0.66050467 0.64571174 0.89706640 1 0 -0.772397 0 2.00338 0 0 -0.706863 0 2.289405 0 0 -0.73091 0 2.268066 0 0 -0.387637 -0.689147 0 2.303178 0
|
| 172 |
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O O124 1 0.72559578 0.29589044 0.55436488 1 0 -0.734297 0 1.843258 0 0 -0.695852 0 2.070402 0 0 -0.716787 0 2.054691 0 0 -0.396543 -0.680158 0 2.080345 0
|
| 173 |
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O O125 1 0.22558193 0.20411232 0.05436263 1 0 -0.734277 0 1.843215 0 0 -0.695837 0 2.070344 0 0 -0.716776 0 2.054633 0 0 -0.396519 -0.680146 0 2.080289 0
|
| 174 |
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O O126 1 0.27440423 0.70411280 0.44563209 1 0 -0.734339 0 1.843248 0 0 -0.695902 0 2.070408 0 0 -0.716838 0 2.054695 0 0 -0.396511 -0.680212 0 2.080352 0
|
| 175 |
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O O127 1 0.77439996 0.79588621 0.94563274 1 0 -0.734281 0 1.843284 0 0 -0.695844 0 2.07042 0 0 -0.71678 0 2.054708 0 0 -0.396494 -0.680151 0 2.080362 0
|
| 176 |
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O O128 1 0.60503159 0.16112202 0.47704930 1 0 -0.75732 0 2.013167 0 0 -0.70122 0 2.264903 0 0 -0.724789 0 2.250586 0 0 -0.378117 -0.683583 0 2.27389 0
|
| 177 |
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O O129 1 0.10502739 0.33888461 0.97704863 1 0 -0.757144 0 2.013085 0 0 -0.701211 0 2.264831 0 0 -0.724774 0 2.25052 0 0 -0.378147 -0.683576 0 2.273819 0
|
| 178 |
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O O130 1 0.39496692 0.83887987 0.52295122 1 0 -0.757269 0 2.01311 0 0 -0.701215 0 2.264848 0 0 -0.724782 0 2.250531 0 0 -0.378126 -0.683582 0 2.273835 0
|
| 179 |
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O O131 1 0.89496208 0.66112132 0.02295502 1 0 -0.757173 0 2.013014 0 0 -0.701174 0 2.26482 0 0 -0.72474 0 2.2505 0 0 -0.378104 -0.683537 0 2.273804 0
|
qmof_database/relaxed_structures/qmof-26b69bc.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Co2H28C34O15
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.12765891
|
| 5 |
+
_cell_length_b 18.41268016
|
| 6 |
+
_cell_length_c 26.93690432
|
| 7 |
+
_cell_angle_alpha 89.99925078
|
| 8 |
+
_cell_angle_beta 99.97873249
|
| 9 |
+
_cell_angle_gamma 89.99972144
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Co2H28C34O15
|
| 12 |
+
_chemical_formula_sum 'Co8 H112 C136 O60'
|
| 13 |
+
_cell_volume 4947.13329300
|
| 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 |
+
Co Co0 1 0.47802669 0.70300484 0.31062441 1 1.283308 2.566663 0.662659 0.97702 2.783317 2.494749 2.528
|
| 35 |
+
Co Co1 1 0.52193905 0.20300159 0.18935905 1 1.2831 2.566707 0.662656 0.977003 2.783406 2.494299 2.528
|
| 36 |
+
Co Co2 1 0.51787939 0.29774076 0.68959335 1 1.285838 2.615079 0.673688 0.991091 2.838678 2.50359 2.575
|
| 37 |
+
Co Co3 1 0.48212272 0.79773205 0.81040885 1 1.28592 2.615127 0.673586 0.990838 2.838706 2.503703 2.575
|
| 38 |
+
Co Co4 1 0.63201066 0.77110367 0.21966302 1 1.266475 -2.586775 0.638593 0.972051 -2.84085 2.388375 -2.55
|
| 39 |
+
Co Co5 1 0.36797622 0.27109912 0.28031968 1 1.26642 -2.586724 0.638604 0.972045 -2.840761 2.388711 -2.55
|
| 40 |
+
Co Co6 1 0.36987583 0.22835530 0.78056107 1 1.251796 2.577108 0.626831 0.948091 2.781683 2.388166 2.539
|
| 41 |
+
Co Co7 1 0.63012714 0.72836150 0.71943883 1 1.251726 2.57709 0.62683 0.948129 2.781675 2.387931 2.539
|
| 42 |
+
H H8 1 0.23260806 0.58145535 0.41317041 1 0.093337 0.000649 0.110382 0.119584 0.000345 0.990236 0.0
|
| 43 |
+
H H9 1 0.76736058 0.08142624 0.08683400 1 0.093261 0.000649 0.110356 0.11939 0.000345 0.990169 0.0
|
| 44 |
+
H H10 1 0.76301515 0.41839032 0.58817556 1 0.134026 0.000654 0.110017 0.119343 0.000361 0.989138 0.0
|
| 45 |
+
H H11 1 0.23697138 0.91839066 0.91182717 1 0.134026 0.000654 0.110055 0.119315 0.00036 0.989037 0.0
|
| 46 |
+
H H12 1 0.80361173 0.60738737 0.39921045 1 0.078273 0.000102 0.112332 0.123591 -3.3e-05 0.985637 0.0
|
| 47 |
+
H H13 1 0.19635949 0.10737151 0.10078832 1 0.078363 0.000102 0.112406 0.123754 -3.3e-05 0.985394 0.0
|
| 48 |
+
H H14 1 0.19253978 0.39571746 0.60210345 1 0.108138 0.000208 0.112725 0.124183 -3e-06 0.986984 0.0
|
| 49 |
+
H H15 1 0.80744707 0.89570890 0.89790099 1 0.107838 0.000208 0.112781 0.124198 -3e-06 0.98704 0.0
|
| 50 |
+
H H16 1 0.01713384 0.71062430 0.29334502 1 0.109877 0.00047 0.109735 0.12112 0.000381 1.007902 0.0
|
| 51 |
+
H H17 1 0.98282796 0.21061729 0.20664889 1 0.110243 0.00047 0.109717 0.121128 0.000381 1.007888 0.0
|
| 52 |
+
H H18 1 0.98150941 0.28938104 0.70744467 1 0.114577 0.000698 0.110696 0.121874 0.000341 1.007192 0.0
|
| 53 |
+
H H19 1 0.01848071 0.78939730 0.79255239 1 0.1152 0.000698 0.11075 0.121934 0.000341 1.007188 0.0
|
| 54 |
+
H H20 1 0.53196685 0.99820408 0.24974724 1 0.110943 9.5e-05 0.112529 0.126581 5.2e-05 0.992194 0.0
|
| 55 |
+
H H21 1 0.46808035 0.49819603 0.25024576 1 0.110999 9.5e-05 0.112562 0.126383 5.2e-05 0.99236 0.0
|
| 56 |
+
H H22 1 0.46590451 0.00135702 0.74894269 1 0.135911 0.000508 0.112646 0.126209 9.8e-05 0.992121 0.0
|
| 57 |
+
H H23 1 0.53413459 0.50134766 0.75106561 1 0.135947 0.000508 0.112617 0.126236 9.8e-05 0.992134 0.0
|
| 58 |
+
H H24 1 0.51975398 0.88018901 0.38694814 1 0.102847 3.9e-05 0.113298 0.125093 -2.5e-05 0.981094 0.0
|
| 59 |
+
H H25 1 0.48024764 0.38018680 0.11304305 1 0.102918 3.8e-05 0.113299 0.125051 -2.5e-05 0.981187 0.0
|
| 60 |
+
H H26 1 0.47615872 0.12012701 0.61189606 1 0.104203 0.000121 0.112981 0.125423 -5.5e-05 0.980286 0.0
|
| 61 |
+
H H27 1 0.52382362 0.62011669 0.88810388 1 0.104676 0.000121 0.112969 0.125365 -5.5e-05 0.980375 0.0
|
| 62 |
+
H H28 1 0.50017121 0.11376178 0.38597049 1 0.079671 -0.00032 0.103282 0.110608 -6.9e-05 1.009247 0.0
|
| 63 |
+
H H29 1 0.49982985 0.61375895 0.11402045 1 0.0802 -0.000319 0.103294 0.110691 -6.9e-05 1.00921 0.0
|
| 64 |
+
H H30 1 0.49985391 0.88668294 0.61255407 1 0.102709 0.000156 0.103915 0.110429 -2.8e-05 1.009434 0.0
|
| 65 |
+
H H31 1 0.50016116 0.38667271 0.88745446 1 0.102537 0.000156 0.103963 0.110561 -2.8e-05 1.009413 0.0
|
| 66 |
+
H H32 1 0.16861569 0.66009139 0.47763506 1 0.077744 -1e-05 0.101601 0.113475 -2.1e-05 1.063843 0.0
|
| 67 |
+
H H33 1 0.83136196 0.16006985 0.02237033 1 0.077611 -1e-05 0.101691 0.112752 -2.1e-05 1.064813 0.0
|
| 68 |
+
H H34 1 0.82791283 0.34095508 0.52338409 1 0.079257 -2e-05 0.101221 0.113392 -2.1e-05 1.064841 0.0
|
| 69 |
+
H H35 1 0.17205170 0.84093046 0.97662055 1 0.078349 -2e-05 0.101215 0.113449 -2.1e-05 1.064773 0.0
|
| 70 |
+
H H36 1 0.10861139 0.52254621 0.63081831 1 0.063856 -1.9e-05 0.100525 0.110718 -1.4e-05 1.056438 0.0
|
| 71 |
+
H H37 1 0.89138128 0.02254285 0.86918501 1 0.063953 -1.9e-05 0.100495 0.110657 -1.4e-05 1.056427 0.0
|
| 72 |
+
H H38 1 0.88651481 0.47934642 0.37038496 1 0.088978 -2.2e-05 0.100218 0.111 -1.2e-05 1.056352 0.0
|
| 73 |
+
H H39 1 0.11349976 0.97934109 0.12961952 1 0.088893 -2.2e-05 0.100218 0.111057 -1.2e-05 1.056199 0.0
|
| 74 |
+
H H40 1 0.28715534 0.93778493 0.39009232 1 0.080041 -3e-05 0.097022 0.106998 -1.9e-05 1.069917 0.0
|
| 75 |
+
H H41 1 0.71284374 0.43777889 0.10991230 1 0.080113 -3.1e-05 0.096961 0.10691 -2e-05 1.069928 0.0
|
| 76 |
+
H H42 1 0.71147537 0.06314913 0.60854522 1 0.053996 -5.6e-05 0.096815 0.108224 -3.8e-05 1.06763 0.0
|
| 77 |
+
H H43 1 0.28852768 0.56313506 0.89145097 1 0.054218 -5.6e-05 0.096861 0.108249 -3.8e-05 1.067524 0.0
|
| 78 |
+
H H44 1 0.74550873 0.04386357 0.42675091 1 0.063332 -2.9e-05 0.100382 0.114603 -1.6e-05 1.049458 0.0
|
| 79 |
+
H H45 1 0.25448831 0.54387306 0.07324487 1 0.063541 -2.9e-05 0.100444 0.114749 -1.6e-05 1.049175 0.0
|
| 80 |
+
H H46 1 0.25275042 0.95665013 0.57182350 1 0.086072 -3.9e-05 0.100271 0.113983 -2.3e-05 1.049791 0.0
|
| 81 |
+
H H47 1 0.74725665 0.45664822 0.92817981 1 0.086183 -3.9e-05 0.100273 0.113972 -2.3e-05 1.049773 0.0
|
| 82 |
+
H H48 1 0.37129658 0.71651727 0.49572115 1 0.047485 7.7e-05 0.105965 0.111108 3.4e-05 0.974304 0.0
|
| 83 |
+
H H49 1 0.62870532 0.21652542 0.00428006 1 0.047495 7.7e-05 0.105983 0.111123 3.4e-05 0.974264 0.0
|
| 84 |
+
H H50 1 0.62666046 0.28277715 0.50473834 1 0.035829 3.2e-05 0.104465 0.108961 1.3e-05 0.976121 0.0
|
| 85 |
+
H H51 1 0.37331193 0.78274456 0.99527252 1 0.036709 3.1e-05 0.104558 0.10921 1.3e-05 0.975774 0.0
|
| 86 |
+
H H52 1 0.39039957 0.79666979 0.53462356 1 0.071759 -4e-06 0.106402 0.11524 -6e-06 0.987852 0.0
|
| 87 |
+
H H53 1 0.60962455 0.29668003 0.96537632 1 0.071378 -4e-06 0.106418 0.115196 -6e-06 0.987964 0.0
|
| 88 |
+
H H54 1 0.61153614 0.20239272 0.46605841 1 0.063323 -2e-06 0.106024 0.114377 5e-06 0.989651 0.0
|
| 89 |
+
H H55 1 0.38843414 0.70236511 0.03395876 1 0.063691 -3e-06 0.105992 0.114469 5e-06 0.989898 0.0
|
| 90 |
+
H H56 1 0.22866414 0.77263038 0.50073328 1 0.091435 1.1e-05 0.103071 0.110752 1e-06 0.995825 0.0
|
| 91 |
+
H H57 1 0.77135435 0.27262921 0.99927129 1 0.091376 1.1e-05 0.103021 0.110687 1e-06 0.995861 0.0
|
| 92 |
+
H H58 1 0.77170262 0.22818472 0.50043082 1 0.08476 -1.1e-05 0.103022 0.110985 -0.0 0.995645 0.0
|
| 93 |
+
H H59 1 0.22827052 0.72815354 0.99958243 1 0.084124 -1.1e-05 0.102913 0.110825 -0.0 0.995818 0.0
|
| 94 |
+
H H60 1 0.90876092 0.12368295 0.41111194 1 0.046709 0.0 0.101977 0.104941 3e-06 0.978792 0.0
|
| 95 |
+
H H61 1 0.09123501 0.62369367 0.08887934 1 0.046681 0.0 0.102023 0.10499 3e-06 0.978857 0.0
|
| 96 |
+
H H62 1 0.09041469 0.87604271 0.58727185 1 0.067816 0.0 0.101515 0.104947 -3e-06 0.978364 0.0
|
| 97 |
+
H H63 1 0.90958345 0.37603359 0.91273385 1 0.067952 0.0 0.101468 0.104922 -3e-06 0.978358 0.0
|
| 98 |
+
H H64 1 0.08276468 0.10853776 0.43641267 1 0.066786 -9e-06 0.107518 0.114835 -2e-06 0.972648 0.0
|
| 99 |
+
H H65 1 0.91722942 0.60854995 0.06357639 1 0.066856 -9e-06 0.107563 0.114936 -2e-06 0.972614 0.0
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| 100 |
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H H66 1 0.91624051 0.89100542 0.56215306 1 0.066808 -4e-06 0.108548 0.116852 -3e-06 0.97068 0.0
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| 101 |
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| 102 |
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H H68 1 0.96942334 0.03291104 0.42603450 1 0.085693 -1e-06 0.09925 0.102664 0.0 1.007191 0.0
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| 103 |
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| 104 |
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| 105 |
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| 106 |
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| 107 |
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| 108 |
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| 109 |
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| 110 |
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H H76 1 0.97436440 0.84794793 0.34766144 1 0.066448 1.4e-05 0.111726 0.124005 1.3e-05 0.96968 0.0
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| 111 |
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H H77 1 0.02564787 0.34795709 0.15234333 1 0.066066 1.4e-05 0.111772 0.124027 1.3e-05 0.969745 0.0
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| 112 |
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H H78 1 0.02637391 0.15148934 0.65080336 1 0.060229 -3.4e-05 0.112195 0.124145 -4.6e-05 0.968877 0.0
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| 113 |
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| 114 |
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H H80 1 0.15384685 0.84014073 0.36038843 1 0.077562 -6e-06 0.102124 0.109358 -3.3e-05 0.984102 0.0
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| 115 |
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H H81 1 0.84616956 0.34014407 0.13961815 1 0.077135 -6e-06 0.102103 0.109272 -3.3e-05 0.984193 0.0
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| 116 |
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H H82 1 0.84704173 0.16012476 0.63859259 1 0.075225 1.6e-05 0.102574 0.108542 -2e-05 0.984278 0.0
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| 117 |
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H H83 1 0.15294475 0.66009534 0.86138535 1 0.076292 1.6e-05 0.102604 0.108513 -2e-05 0.984043 0.0
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H H84 1 0.26018441 0.55818382 0.69993336 1 0.034489 -8e-06 0.098876 0.098393 -1.5e-05 0.988363 0.0
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| 119 |
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H H85 1 0.73984182 0.05819741 0.80006805 1 0.034077 -8e-06 0.098801 0.098285 -1.5e-05 0.988461 0.0
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H H86 1 0.73809783 0.44207244 0.30057074 1 0.059814 -2.7e-05 0.098973 0.098467 -1e-06 0.989823 0.0
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| 122 |
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| 123 |
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| 125 |
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H H91 1 0.11634587 0.88430711 0.18729385 1 0.074583 -0.000226 0.104722 0.109628 -0.000129 0.981754 0.0
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| 126 |
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H H92 1 0.27256296 0.65058459 0.72220981 1 0.097069 -0.000172 0.114905 0.133342 -0.000218 0.977325 0.0
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| 127 |
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| 128 |
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H H94 1 0.72824791 0.34936589 0.27891657 1 0.087753 -5e-05 0.115427 0.133816 -5.2e-05 0.977357 0.0
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| 130 |
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| 131 |
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H H97 1 0.52132176 0.29083057 0.37824812 1 0.637677 3.3e-05 0.311535 0.396699 -0.000107 0.914676 0.0
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| 132 |
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H H98 1 0.52204706 0.20631282 0.87856939 1 0.626991 1.3e-05 0.311217 0.396554 0.000118 0.916151 0.0
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| 133 |
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H H99 1 0.47796521 0.70628384 0.62143055 1 0.627392 1.3e-05 0.311223 0.39669 0.000117 0.915929 0.0
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| 134 |
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| 135 |
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| 136 |
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| 138 |
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| 139 |
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H H105 1 0.25585404 0.32243011 0.34651635 1 0.648825 0.000553 0.324676 0.418111 0.000272 0.869371 0.0
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| 140 |
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| 141 |
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| 142 |
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| 143 |
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| 144 |
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H H110 1 0.16096278 0.23848248 0.81918008 1 0.654263 0.000733 0.296088 0.390841 0.000893 0.938668 0.001
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| 145 |
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H H111 1 0.83905921 0.73848178 0.68082761 1 0.654191 0.000732 0.29608 0.390843 0.000892 0.938624 0.001
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| 146 |
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| 147 |
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| 148 |
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H H114 1 0.14307779 0.32535077 0.77572982 1 0.65141 2.1e-05 0.29352 0.380051 7e-06 0.955114 0.0
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| 149 |
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H H115 1 0.85691092 0.82536223 0.72427091 1 0.651581 2.1e-05 0.293393 0.379982 7e-06 0.955249 0.0
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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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C C120 1 0.76691271 0.69160354 0.31647284 1 1.550147 -0.000683 0.22043 0.602914 -0.000155 4.159089 0.0
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| 155 |
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C C121 1 0.23305327 0.19159741 0.18351631 1 1.549519 -0.000675 0.220608 0.603003 -0.000155 4.159334 0.0
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| 156 |
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C C122 1 0.23150591 0.31096470 0.68429972 1 1.550237 -0.002739 0.221088 0.601896 -0.000123 4.164749 -0.002
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| 157 |
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C C123 1 0.76847699 0.81097194 0.81570227 1 1.551265 -0.002739 0.22104 0.601991 -0.000122 4.164633 -0.002
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| 158 |
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C C124 1 0.26076824 0.67107149 0.33359514 1 1.518731 -0.003034 0.191835 0.547012 -0.000859 4.209366 -0.005
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| 159 |
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C C125 1 0.73919709 0.17105016 0.16640009 1 1.517817 -0.003039 0.191929 0.547216 -0.000861 4.209345 -0.005
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| 160 |
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C C126 1 0.73691723 0.32796659 0.66717578 1 1.510143 -0.002116 0.195176 0.55164 -0.000257 4.206927 -0.004
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| 161 |
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C C127 1 0.26306536 0.82798791 0.83282009 1 1.509996 -0.002116 0.195028 0.551551 -0.000258 4.207413 -0.004
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| 162 |
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C C128 1 0.13635572 0.64863531 0.35196699 1 0.009368 0.002518 -0.015686 -0.01953 0.001377 3.995414 0.002
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| 163 |
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C C129 1 0.86362002 0.14861617 0.14803430 1 0.027253 0.002511 -0.015906 -0.020169 0.001377 3.995446 0.002
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| 164 |
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C C130 1 0.86108170 0.35132386 0.64908270 1 0.007266 0.002751 -0.017839 -0.023655 0.001496 3.995872 0.002
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| 165 |
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C C131 1 0.13889554 0.85133487 0.85091077 1 0.008209 0.002752 -0.017808 -0.023625 0.001497 3.996074 0.002
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| 166 |
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C C132 1 0.13734710 0.60351220 0.39400252 1 -0.102289 8.3e-05 -0.07352 -0.131616 0.000116 3.89513 0.0
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| 167 |
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C C133 1 0.86262121 0.10349007 0.10599871 1 -0.12076 9.2e-05 -0.073233 -0.130664 0.000116 3.894304 0.0
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| 168 |
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C C134 1 0.85890795 0.39693848 0.60720581 1 -0.076683 -0.000127 -0.072401 -0.129488 -3e-06 3.888397 0.0
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| 169 |
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C C135 1 0.14107885 0.89693402 0.89279602 1 -0.076528 -0.000124 -0.072389 -0.12942 -1e-06 3.887912 0.0
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| 170 |
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C C136 1 0.50724646 0.99744514 0.44768284 1 0.006709 0.000244 -0.018089 -0.050827 0.000147 3.969982 0.0
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| 171 |
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C C137 1 0.49275470 0.49744406 0.05231135 1 0.00684 0.000244 -0.018023 -0.050639 0.000147 3.969627 0.0
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| 172 |
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C C138 1 0.49116259 0.00324019 0.55099828 1 -0.006643 8.9e-05 -0.017708 -0.049221 7.3e-05 3.968659 0.0
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| 173 |
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C C139 1 0.50883225 0.50323581 0.94899942 1 -0.006593 8.9e-05 -0.017678 -0.049235 7.3e-05 3.968665 0.0
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| 174 |
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C C140 1 0.89583616 0.66079391 0.34296297 1 -0.112957 0.000304 -0.024243 -0.046416 4.2e-05 4.021945 0.0
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| 175 |
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C C141 1 0.10413131 0.16078157 0.15703249 1 -0.112215 0.000301 -0.024227 -0.046419 4.1e-05 4.02174 0.0
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| 176 |
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C C142 1 0.10162378 0.34101508 0.65811894 1 0.01133 0.008764 -0.021212 -0.04368 0.0045 4.023035 0.007
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| 177 |
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C C143 1 0.89835670 0.84101873 0.84188113 1 0.016477 0.008761 -0.021311 -0.043799 0.0045 4.022817 0.007
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| 178 |
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C C144 1 0.52438505 0.93211151 0.31567573 1 -0.023337 -5.2e-05 -0.019125 -0.032231 -6.5e-05 4.011819 0.0
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| 179 |
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C C145 1 0.47565705 0.43210524 0.18432126 1 -0.021846 -5.1e-05 -0.019211 -0.0322 -6.5e-05 4.011462 0.0
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| 180 |
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C C146 1 0.47232884 0.06789276 0.68310091 1 -0.035768 0.011504 -0.019291 -0.03298 0.00593 4.010132 0.009
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| 181 |
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C C147 1 0.52767929 0.56789086 0.81690410 1 -0.033786 0.011506 -0.01913 -0.032622 0.005931 4.009611 0.009
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| 182 |
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C C148 1 0.89753010 0.61742610 0.38579973 1 0.008133 -0.001642 -0.072808 -0.123211 -0.000955 3.894225 -0.001
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| 183 |
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C C149 1 0.10243496 0.11740699 0.11419745 1 0.008481 -0.001641 -0.072874 -0.123235 -0.000955 3.894603 -0.001
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| 184 |
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C C150 1 0.09884348 0.38482551 0.61543202 1 -0.027011 -0.000813 -0.073404 -0.124158 -0.000474 3.895894 0.0
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| 185 |
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C C151 1 0.90114251 0.88482075 0.88457246 1 -0.026614 -0.00081 -0.073356 -0.124137 -0.000472 3.895727 0.0
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| 186 |
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C C152 1 0.51475993 0.06287305 0.31524206 1 -0.06914 0.001539 -0.022587 -0.03805 0.000789 4.01702 0.002
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| 187 |
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C C153 1 0.48526290 0.56286891 0.18475405 1 -0.06987 0.00154 -0.022699 -0.038287 0.000789 4.01707 0.002
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| 188 |
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C C154 1 0.48409746 0.93709700 0.68335222 1 -0.05236 0.011956 -0.021535 -0.036679 0.006215 4.012936 0.01
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| 189 |
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C C155 1 0.51592993 0.43709406 0.81665292 1 -0.052656 0.011953 -0.02149 -0.036396 0.006213 4.012775 0.01
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| 190 |
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C C156 1 0.07730131 0.56487535 0.50474988 1 0.046929 -3.3e-05 -0.011925 0.051339 -2.2e-05 4.01156 0.0
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| 191 |
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C C157 1 0.92267984 0.06486570 0.99525642 1 0.046401 -3.4e-05 -0.012004 0.051497 -2.2e-05 4.011618 0.0
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| 192 |
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C C158 1 0.91794371 0.43668327 0.49643006 1 -0.019882 9.5e-05 -0.012156 0.050193 4.8e-05 4.011786 0.0
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| 193 |
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C C159 1 0.08204032 0.93666632 0.00357139 1 -0.019727 9.5e-05 -0.012062 0.050266 4.8e-05 4.011633 0.0
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| 194 |
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C C160 1 0.01200651 0.54169188 0.45663073 1 -0.02209 0.000145 -0.010674 -0.038415 6.4e-05 3.923683 0.0
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| 195 |
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C C161 1 0.98796565 0.04167168 0.04337315 1 -0.021982 0.000146 -0.010873 -0.038739 6.4e-05 3.924157 0.0
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| 196 |
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C C162 1 0.98296858 0.45998188 0.54458010 1 0.021461 -5.2e-05 -0.011729 -0.039512 -3.8e-05 3.924026 0.0
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| 197 |
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C C163 1 0.01700842 0.95997384 0.95542389 1 0.021545 -5.2e-05 -0.011785 -0.039676 -3.8e-05 3.924027 0.0
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| 198 |
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C C164 1 0.01531278 0.67605379 0.32600498 1 -0.016122 0.001609 -0.077076 -0.11595 0.000965 3.950116 0.001
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| 199 |
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C C165 1 0.98466050 0.17604360 0.17399034 1 -0.016067 0.001611 -0.077038 -0.115857 0.000965 3.950279 0.001
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| 200 |
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C C166 1 0.98259814 0.32442459 0.67496540 1 -0.069745 0.001474 -0.079049 -0.116853 0.000786 3.951673 0.001
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| 201 |
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C C167 1 0.01738053 0.82443154 0.82503322 1 -0.076596 0.001481 -0.079146 -0.116918 0.000786 3.951782 0.001
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| 202 |
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C C168 1 0.01742548 0.58723646 0.41134422 1 0.056606 -1.6e-05 -0.003513 0.082531 -6.4e-05 3.99371 0.0
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| 203 |
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C C169 1 0.98254208 0.08721161 0.08866008 1 0.056164 -1.6e-05 -0.003583 0.082225 -6.3e-05 3.994502 0.0
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| 204 |
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C C170 1 0.97832158 0.41426947 0.58985214 1 -0.041447 0.000952 -0.003025 0.084507 0.000432 3.991572 0.001
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| 205 |
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C C171 1 0.02166398 0.91426718 0.91014908 1 -0.041701 0.000952 -0.003018 0.084604 0.000432 3.99121 0.001
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| 206 |
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C C172 1 0.51331246 0.99698293 0.39332326 1 0.063878 0.001065 -0.005363 0.088717 0.000552 4.040632 0.001
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| 207 |
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C C173 1 0.48669471 0.49698082 0.10667132 1 0.064217 0.001065 -0.0054 0.088721 0.000552 4.040515 0.001
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| 208 |
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C C174 1 0.48496568 0.00341890 0.60537708 1 -0.001048 0.002755 -0.00558 0.087744 0.001414 4.04059 0.002
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| 209 |
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C C175 1 0.51502720 0.50340957 0.89462420 1 -0.000863 0.002756 -0.005499 0.087923 0.001414 4.040539 0.002
|
| 210 |
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C C176 1 0.52566181 0.99758240 0.28967858 1 0.03863 -0.00373 -0.075541 -0.107504 -0.001927 3.922898 -0.002
|
| 211 |
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C C177 1 0.47437235 0.49757726 0.21031323 1 0.038278 -0.00373 -0.075605 -0.107299 -0.001928 3.922725 -0.002
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| 212 |
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C C178 1 0.47219045 0.00223450 0.70900755 1 -0.038031 -0.003654 -0.075334 -0.106577 -0.001926 3.920544 -0.002
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| 213 |
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C C179 1 0.52784763 0.50223309 0.79100068 1 -0.040524 -0.003657 -0.075405 -0.106932 -0.001929 3.920913 -0.002
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| 214 |
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C C180 1 0.51918144 0.93189921 0.36727674 1 -0.072348 -0.005667 -0.071875 -0.122946 -0.003049 3.896726 -0.004
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| 215 |
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C C181 1 0.48082154 0.43189391 0.13271630 1 -0.073108 -0.005672 -0.071885 -0.12289 -0.003051 3.896526 -0.004
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| 216 |
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C C182 1 0.47769659 0.06831253 0.63149205 1 0.000661 -0.005889 -0.071934 -0.12208 -0.003135 3.893432 -0.004
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| 217 |
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C C183 1 0.52231955 0.56830368 0.86851272 1 0.001033 -0.005896 -0.07208 -0.122252 -0.003139 3.892948 -0.004
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| 218 |
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C C184 1 0.52471815 0.86120030 0.28960971 1 1.524852 -0.005318 0.220994 0.589946 -0.003403 4.193533 -0.002
|
| 219 |
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C C185 1 0.47529970 0.36118973 0.21037859 1 1.524378 -0.005322 0.221253 0.59008 -0.003406 4.19303 -0.002
|
| 220 |
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C C186 1 0.47056325 0.13880343 0.70914980 1 1.529151 -0.00555 0.218595 0.587212 -0.001278 4.191505 -0.004
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| 221 |
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C C187 1 0.52942387 0.63880148 0.79085102 1 1.52983 -0.005553 0.218478 0.587035 -0.001282 4.191301 -0.004
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| 222 |
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C C188 1 0.06138837 0.52409653 0.54909932 1 0.008008 0.000137 -0.01293 0.044687 7.2e-05 4.015487 0.0
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| 223 |
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C C189 1 0.93858530 0.02408985 0.95090762 1 0.008342 0.000137 -0.012857 0.044778 7.2e-05 4.015791 0.0
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| 224 |
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C C190 1 0.93364470 0.47757940 0.45210477 1 0.028153 -6.1e-05 -0.01341 0.045088 -2.4e-05 4.015852 0.0
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| 225 |
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C C191 1 0.06633881 0.97756327 0.04789703 1 0.028363 -6.1e-05 -0.013393 0.045152 -2.5e-05 4.015992 0.0
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| 226 |
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C C192 1 0.50858341 0.06237998 0.36668933 1 -0.09614 -0.004648 -0.081613 -0.14303 -0.002304 3.935544 -0.003
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| 227 |
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C C193 1 0.49142335 0.56237734 0.13330318 1 -0.096289 -0.004652 -0.081455 -0.143023 -0.002305 3.935338 -0.003
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| 228 |
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C C194 1 0.49057373 0.93790562 0.63192310 1 -0.038272 -0.005739 -0.081652 -0.141893 -0.002974 3.933172 -0.003
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| 229 |
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C C195 1 0.50945668 0.43789411 0.86808371 1 -0.038656 -0.005744 -0.081667 -0.142187 -0.002977 3.933175 -0.003
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| 230 |
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C C196 1 0.61609769 0.02590223 0.48200495 1 -0.041725 -8e-06 -0.016669 0.043159 -1e-06 4.043157 0.0
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| 231 |
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C C197 1 0.38389554 0.52589775 0.01798851 1 -0.04169 -8e-06 -0.016717 0.043122 -1e-06 4.043206 0.0
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| 232 |
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C C198 1 0.38229693 0.97481242 0.51665001 1 0.01968 0.000217 -0.018951 0.039614 0.000116 4.044128 0.0
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| 233 |
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C C199 1 0.61770482 0.47480709 0.98334761 1 0.019729 0.000217 -0.018909 0.039755 0.000116 4.044072 0.0
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| 234 |
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C C200 1 0.15819180 0.62893104 0.51097507 1 0.01604 1e-05 -0.118737 -0.274025 -1.2e-05 4.018133 0.0
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| 235 |
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C C201 1 0.84178449 0.12891738 0.98902961 1 0.016033 9e-06 -0.118712 -0.273635 -1.2e-05 4.018386 0.0
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| 236 |
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C C202 1 0.83811704 0.37225610 0.49008703 1 0.002455 -6.4e-05 -0.118853 -0.274412 -3.3e-05 4.018087 0.0
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| 237 |
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C C203 1 0.16185484 0.87223392 0.00991720 1 0.002897 -6.4e-05 -0.11899 -0.2745 -3.3e-05 4.017655 0.0
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| 238 |
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C C204 1 0.39101969 0.97113501 0.46399851 1 -0.039741 5.2e-05 -0.017174 0.043332 3.3e-05 4.042281 0.0
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| 239 |
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C C205 1 0.60897983 0.47112198 0.03599693 1 -0.03999 5.2e-05 -0.017287 0.043056 3.3e-05 4.042403 0.0
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| 240 |
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C C206 1 0.60739619 0.02962743 0.53467116 1 -0.02716 0.000221 -0.018424 0.042187 0.000117 4.042968 0.0
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| 241 |
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C C207 1 0.39259728 0.52962198 0.96532510 1 -0.026834 0.000221 -0.018287 0.04224 0.000117 4.043318 0.0
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| 242 |
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C C208 1 0.12412942 0.55143584 0.59710581 1 0.001973 -1.8e-05 -0.119275 -0.27547 -5e-06 4.034263 0.0
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| 243 |
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C C209 1 0.87586892 0.05143025 0.90289985 1 0.0027 -1.7e-05 -0.119187 -0.275296 -4e-06 4.034285 0.0
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C C210 1 0.87152179 0.45016568 0.40404553 1 -0.052757 -5e-06 -0.118715 -0.274377 -8e-06 4.035831 0.0
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C C211 1 0.12847210 0.95015281 0.09595716 1 -0.052857 -5e-06 -0.118729 -0.274634 -8e-06 4.035457 0.0
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C C212 1 0.28031756 0.94145323 0.42983823 1 0.009482 -1e-05 -0.127028 -0.292883 -7e-06 4.04497 0.0
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| 247 |
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C C213 1 0.71968443 0.44144792 0.07016357 1 0.009205 -1e-05 -0.126958 -0.292749 -7e-06 4.044957 0.0
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C C214 1 0.71825782 0.05934126 0.56878394 1 0.01143 -0.000126 -0.128857 -0.296122 -6.8e-05 4.044805 0.0
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C C215 1 0.28174425 0.55933187 0.93121074 1 0.011526 -0.000126 -0.129029 -0.296205 -6.9e-05 4.044914 0.0
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C C216 1 0.22260735 0.65187665 0.55743134 1 0.42245 1.8e-05 0.072299 0.161404 4.5e-05 4.063859 0.0
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C C217 1 0.77739567 0.15187166 0.94257223 1 0.422537 1.8e-05 0.072151 0.161442 4.5e-05 4.063494 0.0
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C C218 1 0.77502621 0.34888524 0.44354384 1 0.400004 -3e-06 0.072535 0.16218 -3.1e-05 4.066395 0.0
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| 253 |
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C C219 1 0.22495600 0.84886254 0.05646089 1 0.399704 -3e-06 0.072558 0.162361 -3.1e-05 4.065808 0.0
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| 254 |
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C C220 1 0.73712614 0.04916988 0.46627920 1 0.010041 -2e-05 -0.122343 -0.282789 -1.4e-05 4.024899 0.0
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C C221 1 0.26286981 0.54917303 0.03371572 1 0.009765 -1.9e-05 -0.122283 -0.282852 -1.4e-05 4.024463 0.0
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| 256 |
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C C222 1 0.26130551 0.95137859 0.53231016 1 0.02285 -6.4e-05 -0.121078 -0.280989 -3.9e-05 4.024279 0.0
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C C223 1 0.73869962 0.45137268 0.96769196 1 0.022844 -6.4e-05 -0.121173 -0.281118 -3.9e-05 4.024448 0.0
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| 258 |
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C C224 1 0.16690891 0.91682998 0.44613693 1 0.459446 -3.9e-05 0.072365 0.15214 -2e-05 4.098425 0.0
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| 259 |
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C C225 1 0.83309442 0.41682468 0.05386555 1 0.460048 -3.9e-05 0.072381 0.152023 -1.9e-05 4.098444 0.0
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| 260 |
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C C226 1 0.83179063 0.08372228 0.55241808 1 0.456469 4.8e-05 0.075037 0.154084 2.8e-05 4.09858 0.0
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| 261 |
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C C227 1 0.16821209 0.58371127 0.94757383 1 0.455163 4.8e-05 0.075137 0.154052 2.8e-05 4.098555 0.0
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| 262 |
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C C228 1 0.20265295 0.61271628 0.60177113 1 0.40487 8.7e-05 0.071352 0.155554 7.4e-05 4.069899 0.0
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| 263 |
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C C229 1 0.79735659 0.11271317 0.89823319 1 0.405063 8.7e-05 0.071322 0.155219 7.4e-05 4.070055 0.0
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| 264 |
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C C230 1 0.79438182 0.38839916 0.39927805 1 0.500665 -0.000107 0.070809 0.154171 -8.1e-05 4.07125 0.0
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| 265 |
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C C231 1 0.20562590 0.88838653 0.10072570 1 0.500827 -0.000107 0.070994 0.154345 -8e-05 4.070788 0.0
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| 266 |
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C C232 1 0.84276051 0.07695732 0.49993379 1 0.468973 -3.7e-05 0.076867 0.159663 -1.8e-05 4.085453 0.0
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| 267 |
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C C233 1 0.15723905 0.57695870 0.00005850 1 0.469059 -3.8e-05 0.076764 0.159668 -1.8e-05 4.085656 0.0
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C C234 1 0.15584576 0.92348035 0.49861348 1 0.42302 5.5e-05 0.074655 0.158551 3e-05 4.086299 0.0
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C C235 1 0.84416148 0.42347384 0.00138844 1 0.422624 5.5e-05 0.074786 0.158757 3e-05 4.086234 0.0
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| 270 |
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C C236 1 0.32427783 0.75118233 0.52106869 1 0.359123 3.2e-05 -0.133779 -0.172796 2.1e-05 3.877381 0.0
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C C237 1 0.67573693 0.25118833 0.97893510 1 0.359471 3.2e-05 -0.133757 -0.172557 2.1e-05 3.877483 0.0
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C C238 1 0.67570638 0.24860250 0.47971232 1 0.385747 -1.4e-05 -0.133755 -0.171232 -1.1e-05 3.878594 0.0
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C C239 1 0.32426323 0.74857479 0.02030031 1 0.385147 -1.4e-05 -0.133833 -0.171584 -1.1e-05 3.878726 0.0
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C C240 1 0.98014928 0.09044627 0.43718399 1 0.368416 -2e-06 -0.133082 -0.170284 1e-06 3.904349 0.0
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C C241 1 0.01984606 0.59045551 0.06280606 1 0.367798 -2e-06 -0.133232 -0.170594 1e-06 3.904367 0.0
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C C242 1 0.01870662 0.90934728 0.56137864 1 0.352121 -3e-06 -0.134882 -0.174155 -3e-06 3.904011 0.0
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C C243 1 0.98129503 0.40934072 0.93862252 1 0.351983 -3e-06 -0.134881 -0.174206 -3e-06 3.903936 0.0
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C C244 1 0.06783034 0.87498963 0.36434862 1 0.376105 -2e-06 -0.132354 -0.167913 0.0 3.900317 0.0
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C C245 1 0.93218056 0.37499389 0.13565508 1 0.377034 -2e-06 -0.132399 -0.16788 0.0 3.900381 0.0
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C C246 1 0.93231172 0.12495762 0.63422377 1 0.388013 -4e-06 -0.132856 -0.167157 -5e-06 3.901041 0.0
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C C247 1 0.06768534 0.62492726 0.86576072 1 0.387026 -4e-06 -0.13261 -0.166514 -5e-06 3.900336 0.0
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C C248 1 0.22528101 0.61437077 0.69205493 1 0.374181 -2e-06 -0.131529 -0.168807 -4.9e-05 3.870443 0.0
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C C249 1 0.77474455 0.11438140 0.80795038 1 0.374794 -2e-06 -0.131409 -0.16864 -4.9e-05 3.870207 0.0
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C C250 1 0.77383515 0.38616192 0.30900326 1 0.34675 -4.8e-05 -0.131287 -0.170095 1e-06 3.869498 0.0
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C C251 1 0.22620669 0.88615620 0.19100303 1 0.345933 -4.8e-05 -0.131153 -0.169639 1e-06 3.869068 0.0
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C C252 1 0.50426442 0.13270239 0.28732406 1 1.537341 -0.010517 0.22029 0.600371 -0.006617 4.168312 -0.007
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| 287 |
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C C253 1 0.49574237 0.63270311 0.21266410 1 1.536374 -0.010525 0.220246 0.60036 -0.006618 4.168663 -0.007
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| 288 |
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C C254 1 0.49593735 0.86707269 0.71115928 1 1.525344 -0.002183 0.22256 0.602561 0.000673 4.168065 -0.001
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| 289 |
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C C255 1 0.50407401 0.36706760 0.78885141 1 1.5253 -0.002194 0.222561 0.602548 0.000666 4.166914 -0.001
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O O256 1 0.37722872 0.65667664 0.36011999 1 -1.11418 0.11777 -0.329865 -0.546869 0.060746 2.161696 0.095
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O O257 1 0.62273971 0.15667136 0.13986926 1 -1.113381 0.117787 -0.32991 -0.546839 0.060751 2.161861 0.095
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O O258 1 0.62066745 0.34513668 0.64157523 1 -1.118076 0.124126 -0.329808 -0.54558 0.063976 2.167469 0.099
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O O259 1 0.37930306 0.84514851 0.85843123 1 -1.11807 0.124079 -0.329619 -0.545403 0.063955 2.167362 0.099
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O O260 1 0.25330414 0.70570183 0.29260561 1 -1.132764 0.07149 -0.314019 -0.535077 0.036706 2.146504 0.064
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O O261 1 0.74664375 0.20567101 0.20739156 1 -1.132859 0.071525 -0.314051 -0.535103 0.036718 2.146509 0.064
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O O262 1 0.74376930 0.29037688 0.70687456 1 -1.134949 0.072155 -0.314109 -0.538738 0.03695 2.140657 0.064
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O O263 1 0.25621679 0.79039845 0.79312224 1 -1.134949 0.072128 -0.314131 -0.538802 0.036938 2.140682 0.064
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O O264 1 0.66989821 0.69314532 0.34040142 1 -1.138779 0.064217 -0.302858 -0.537395 0.034616 2.369908 0.051
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O O265 1 0.33003960 0.19314535 0.15958186 1 -1.138432 0.064157 -0.302844 -0.537448 0.034599 2.370442 0.051
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O O266 1 0.32848658 0.31241869 0.66025873 1 -1.150687 0.075923 -0.304937 -0.534846 0.040268 2.378818 0.061
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O O267 1 0.67150740 0.81240781 0.83974802 1 -1.151088 0.07594 -0.304973 -0.534885 0.040275 2.378988 0.061
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O O268 1 0.57270716 0.85883976 0.24852487 1 -1.145874 -0.086097 -0.320536 -0.567534 -0.045863 2.387538 -0.067
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O O269 1 0.42728367 0.35881712 0.25146249 1 -1.145983 -0.08613 -0.320738 -0.567658 -0.045884 2.387436 -0.067
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O O270 1 0.42944773 0.14052038 0.75163297 1 -1.145356 0.081487 -0.318444 -0.564 0.042465 2.391035 0.064
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O O271 1 0.57056852 0.64051641 0.74837449 1 -1.145576 0.081464 -0.318363 -0.563844 0.042457 2.390728 0.064
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O O272 1 0.76341882 0.71453329 0.27092145 1 -1.180815 -0.057788 -0.319754 -0.614434 -0.032054 2.42136 -0.047
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O O273 1 0.23655996 0.21452464 0.22907349 1 -1.180771 -0.057812 -0.319906 -0.614439 -0.032062 2.420969 -0.047
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O O274 1 0.23639502 0.28554700 0.72921176 1 -1.182496 0.062019 -0.317135 -0.610375 0.033493 2.417119 0.051
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O O275 1 0.76358521 0.78555728 0.77079028 1 -1.182742 0.062045 -0.317055 -0.610273 0.033503 2.417047 0.051
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O O276 1 0.47453292 0.80798956 0.30974781 1 -1.146609 0.069511 -0.306653 -0.571047 0.038488 2.496331 0.055
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O O277 1 0.52547457 0.30798684 0.19023845 1 -1.146274 0.069491 -0.306725 -0.571118 0.038478 2.496266 0.055
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O O278 1 0.51249173 0.19305587 0.68734949 1 -1.144069 0.092549 -0.305285 -0.569673 0.050362 2.502448 0.076
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O O279 1 0.48749763 0.69305579 0.81264802 1 -1.144327 0.092561 -0.305322 -0.569642 0.050369 2.502517 0.076
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O O280 1 0.52533656 0.13135806 0.24238960 1 -1.136868 0.071367 -0.298478 -0.541077 0.03868 2.452807 0.058
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O O281 1 0.47461413 0.63137319 0.25759690 1 -1.136769 0.071402 -0.298602 -0.541147 0.038698 2.45234 0.058
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O O282 1 0.47303879 0.86771751 0.75586395 1 -1.144972 0.090582 -0.301248 -0.547592 0.048063 2.452933 0.074
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O O283 1 0.52697456 0.36770343 0.74414650 1 -1.144538 0.090601 -0.301372 -0.547773 0.048074 2.452216 0.074
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O O284 1 0.05890659 0.88621021 0.41625348 1 -1.067825 -1.4e-05 -0.185439 -0.150884 -8e-06 2.588567 0.0
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O O288 1 0.30441183 0.71174716 0.56529711 1 -1.066735 0.000522 -0.18635 -0.163713 0.000253 2.586566 0.0
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O O289 1 0.69560745 0.21175015 0.93470768 1 -1.066792 0.000523 -0.186368 -0.163806 0.000253 2.586622 0.0
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O O290 1 0.69531000 0.28824949 0.43555051 1 -1.069421 -0.000549 -0.185653 -0.164264 -0.000278 2.586415 0.0
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O O291 1 0.30466206 0.78822316 0.06445894 1 -1.069033 -0.000549 -0.18558 -0.164222 -0.000278 2.586306 0.0
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O O294 1 0.73297262 0.35946201 0.35414651 1 -1.064276 -8.5e-05 -0.184002 -0.161108 2.7e-05 2.609867 0.0
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O O295 1 0.26704849 0.85945378 0.14585686 1 -1.064508 -8.5e-05 -0.184107 -0.161216 2.7e-05 2.60985 0.0
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O O297 1 0.03857600 0.59986742 0.01173989 1 -1.060402 -1.9e-05 -0.186541 -0.146606 -9e-06 2.584031 0.0
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O O298 1 0.03724956 0.90042129 0.51025919 1 -1.055692 2.7e-05 -0.183326 -0.143835 1.4e-05 2.583867 0.0
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O O299 1 0.96276425 0.40041815 0.98974393 1 -1.055937 2.7e-05 -0.183356 -0.143799 1.4e-05 2.583692 0.0
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O O300 1 0.47245902 0.18925400 0.31079676 1 -1.160624 -0.086817 -0.330774 -0.602754 -0.046506 2.428856 -0.066
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O O302 1 0.53106108 0.81114022 0.68789048 1 -1.15733 0.081675 -0.330626 -0.598264 0.042792 2.4298 0.063
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O O303 1 0.46895504 0.31113314 0.81212251 1 -1.157594 0.081654 -0.330583 -0.598258 0.042778 2.429187 0.063
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| 338 |
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O O304 1 0.53454130 0.82521181 0.14393192 1 -1.228995 -0.040904 -0.566678 -0.761632 -0.021727 2.076825 -0.035
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| 339 |
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O O305 1 0.46545509 0.32521205 0.35606315 1 -1.229259 -0.040882 -0.566766 -0.761629 -0.021715 2.076966 -0.035
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O O306 1 0.46524040 0.17296382 0.85580836 1 -1.192198 0.041085 -0.5675 -0.76204 0.021408 2.074204 0.035
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| 341 |
+
O O307 1 0.53478841 0.67294945 0.64419627 1 -1.192945 0.041076 -0.567574 -0.762669 0.021406 2.073528 0.035
|
| 342 |
+
O O308 1 0.78997689 0.80273524 0.18558934 1 -1.233059 -0.073241 -0.561452 -0.727832 -0.038985 2.084576 -0.055
|
| 343 |
+
O O309 1 0.21002386 0.30273047 0.31440955 1 -1.23368 -0.073223 -0.561477 -0.727872 -0.03898 2.084724 -0.055
|
| 344 |
+
O O310 1 0.20879463 0.19285686 0.81218430 1 -1.232292 0.070337 -0.563972 -0.726522 0.036608 2.085036 0.053
|
| 345 |
+
O O311 1 0.79123394 0.69285290 0.68782199 1 -1.233087 0.070325 -0.564043 -0.72672 0.036599 2.084522 0.053
|
| 346 |
+
O O312 1 0.88401993 0.66808112 0.19147956 1 -1.217353 -0.000543 -0.574297 -0.735658 -3.4e-05 1.922722 0.0
|
| 347 |
+
O O313 1 0.11604096 0.16805825 0.30853880 1 -1.217155 -0.000544 -0.57417 -0.734937 -3.4e-05 1.922872 0.0
|
| 348 |
+
O O314 1 0.11401720 0.32763642 0.80903993 1 -1.237871 0.000428 -0.576218 -0.736651 -2.7e-05 1.919877 0.0
|
| 349 |
+
O O315 1 0.88597047 0.82764354 0.69096034 1 -1.237838 0.000429 -0.576014 -0.736606 -2.6e-05 1.919942 0.0
|
qmof_database/relaxed_structures/qmof-2c1ce1f.cif
ADDED
|
@@ -0,0 +1,105 @@
|
|
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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_DyH12C8SNO13
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.87079188
|
| 5 |
+
_cell_length_b 9.85702842
|
| 6 |
+
_cell_length_c 10.88408692
|
| 7 |
+
_cell_angle_alpha 64.81132376
|
| 8 |
+
_cell_angle_beta 85.03870562
|
| 9 |
+
_cell_angle_gamma 80.23706506
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural DyH12C8SNO13
|
| 12 |
+
_chemical_formula_sum 'Dy2 H24 C16 S2 N2 O26'
|
| 13 |
+
_cell_volume 752.95830681
|
| 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 |
+
Dy Dy0 1 0.78779068 0.07612041 0.77554872 1 2.180152 0 1.491329 2.060291 0 2.092421 0
|
| 35 |
+
Dy Dy1 1 0.21220739 0.92386871 0.22445374 1 2.180323 0 1.491321 2.060215 0 2.092378 0
|
| 36 |
+
H H2 1 0.77281394 0.17174464 0.34931112 1 0.124343 0 0.109026 0.09932 0 1.007616 0
|
| 37 |
+
H H3 1 0.22718111 0.82825354 0.65067761 1 0.124302 0 0.109012 0.099251 0 1.007786 0
|
| 38 |
+
H H4 1 0.57319296 0.09592393 0.37571938 1 0.13636 0 0.117626 0.111268 0 1.013692 0
|
| 39 |
+
H H5 1 0.42680101 0.90407361 0.62426883 1 0.136391 0 0.117679 0.111407 0 1.013589 0
|
| 40 |
+
H H6 1 0.40740433 0.35373485 0.31232576 1 0.083753 0 0.092289 0.060677 0 1.058418 0
|
| 41 |
+
H H7 1 0.59258697 0.64625773 0.68767556 1 0.083858 0 0.092276 0.060699 0 1.058435 0
|
| 42 |
+
H H8 1 0.54963820 0.31032171 0.44873215 1 0.135754 0 0.117932 0.115289 0 0.988995 0
|
| 43 |
+
H H9 1 0.45035519 0.68966894 0.55126645 1 0.13577 0 0.117922 0.115323 0 0.988997 0
|
| 44 |
+
H H10 1 0.44461300 0.28616677 0.72911253 1 0.643572 0 0.303738 0.403743 0 0.92768 0
|
| 45 |
+
H H11 1 0.55539710 0.71383006 0.27090085 1 0.64452 0 0.303754 0.403735 0 0.927702 0
|
| 46 |
+
H H12 1 0.59763906 0.37711100 0.66368856 1 0.624426 0 0.319491 0.407884 0 0.896238 0
|
| 47 |
+
H H13 1 0.40237709 0.62287894 0.33631892 1 0.624365 0 0.319455 0.407843 0 0.896276 0
|
| 48 |
+
H H14 1 0.46771603 0.91042239 0.86275812 1 0.648417 0 0.313095 0.404922 0 0.920769 0
|
| 49 |
+
H H15 1 0.53228021 0.08957207 0.13724948 1 0.648454 0 0.313109 0.404938 0 0.920743 0
|
| 50 |
+
H H16 1 0.42293510 0.06417052 0.87985111 1 0.647707 0 0.309799 0.400186 0 0.934368 0
|
| 51 |
+
H H17 1 0.57706624 0.93582192 0.12015852 1 0.647645 0 0.309754 0.400094 0 0.934492 0
|
| 52 |
+
H H18 1 0.91782661 0.33192513 0.59149253 1 0.627967 0 0.324113 0.423526 0 0.870545 0
|
| 53 |
+
H H19 1 0.08217313 0.66805850 0.40853523 1 0.628379 0 0.324161 0.423547 0 0.870513 0
|
| 54 |
+
H H20 1 0.00194607 0.22260055 0.52174352 1 0.658819 0 0.302905 0.39792 0 0.934018 0
|
| 55 |
+
H H21 1 0.99805444 0.77739824 0.47826440 1 0.659131 0 0.302967 0.398002 0 0.933931 0
|
| 56 |
+
H H22 1 0.14093374 0.12984037 0.82238196 1 0.64966 0 0.301906 0.398936 0 0.934538 0
|
| 57 |
+
H H23 1 0.85906203 0.87016034 0.17761472 1 0.649651 0 0.301896 0.398965 0 0.934494 0
|
| 58 |
+
H H24 1 0.12761059 0.95777759 0.90245692 1 0.631076 0 0.307175 0.407864 0 0.922179 0
|
| 59 |
+
H H25 1 0.87239897 0.04222497 0.09753907 1 0.630914 0 0.307202 0.407943 0 0.922053 0
|
| 60 |
+
C C26 1 0.75543816 0.39654552 0.96481445 1 -0.072168 0 -0.036385 -0.224181 0 3.978278 0
|
| 61 |
+
C C27 1 0.24456487 0.60346301 0.03518371 1 -0.072381 0 -0.036346 -0.224079 0 3.978226 0
|
| 62 |
+
C C28 1 0.68848232 0.35838732 0.09586578 1 0.477095 0 0.076087 0.144554 0 4.052265 0
|
| 63 |
+
C C29 1 0.31151006 0.64162254 0.90412638 1 0.476573 0 0.076052 0.144432 0 4.052338 0
|
| 64 |
+
C C30 1 0.63724494 0.19545503 0.32058458 1 0.320413 0 -0.076078 -0.031614 0 3.833225 0
|
| 65 |
+
C C31 1 0.36274843 0.80454369 0.67940594 1 0.32106 0 -0.076099 -0.031715 0 3.833423 0
|
| 66 |
+
C C32 1 0.54287489 0.32961613 0.34226709 1 0.334125 0 -0.074089 -0.026134 0 3.857964 0
|
| 67 |
+
C C33 1 0.45711853 0.67038489 0.65772811 1 0.333536 0 -0.074129 -0.026268 0 3.858023 0
|
| 68 |
+
C C34 1 0.68339756 0.47623882 0.13997381 1 0.594179 0 0.078325 0.14901 0 4.082131 0
|
| 69 |
+
C C35 1 0.31659484 0.52376567 0.86002375 1 0.594302 0 0.078344 0.149067 0 4.082057 0
|
| 70 |
+
C C36 1 0.74963549 0.60176937 0.04147296 1 -0.146318 0 -0.041434 -0.25997 0 4.01461 0
|
| 71 |
+
C C37 1 0.25036501 0.39823390 0.95853047 1 -0.146379 0 -0.041487 -0.26004 0 4.014802 0
|
| 72 |
+
C C38 1 0.77298820 0.74327343 0.04614119 1 1.572055 0 0.221548 0.652706 0 4.180994 0
|
| 73 |
+
C C39 1 0.22701506 0.25672634 0.95386458 1 1.571852 0 0.221645 0.652788 0 4.180869 0
|
| 74 |
+
C C40 1 0.78295530 0.30467536 0.88670854 1 1.57635 0 0.194833 0.609036 0 4.257483 0
|
| 75 |
+
C C41 1 0.21704918 0.69534496 0.11327664 1 1.576508 0 0.194862 0.608869 0 4.257152 0
|
| 76 |
+
S S42 1 0.81424044 0.57539889 0.89632106 1 0.290942 0 0.101001 0.178678 0 3.031238 0
|
| 77 |
+
S S43 1 0.18576218 0.42461282 0.10367625 1 0.291183 0 0.101027 0.178725 0 3.031385 0
|
| 78 |
+
N N44 1 0.80985535 0.91413134 0.60297745 1 0.825808 0 0.087118 0.708972 0 4.453852 0
|
| 79 |
+
N N45 1 0.19013743 0.08585960 0.39702436 1 0.825851 0 0.087182 0.709123 0 4.453678 0
|
| 80 |
+
O O46 1 0.63422667 0.22413661 0.17719590 1 -1.073576 0 -0.167599 -0.173603 0 2.548334 0
|
| 81 |
+
O O47 1 0.36576460 0.77586762 0.82279375 1 -1.073282 0 -0.167583 -0.173487 0 2.548287 0
|
| 82 |
+
O O48 1 0.62306179 0.46524041 0.26339326 1 -1.054498 0 -0.171253 -0.1688 0 2.52936 0
|
| 83 |
+
O O49 1 0.37692549 0.53475483 0.73660656 1 -1.054551 0 -0.171245 -0.168756 0 2.529018 0
|
| 84 |
+
O O50 1 0.84556031 0.83800470 0.94259982 1 -1.208047 0 -0.425964 -0.675857 0 2.318789 0
|
| 85 |
+
O O51 1 0.15444724 0.16199493 0.05741076 1 -1.207985 0 -0.42595 -0.675863 0 2.318653 0
|
| 86 |
+
O O52 1 0.72332096 0.76696291 0.15165277 1 -1.189274 0 -0.297012 -0.553413 0 2.205926 0
|
| 87 |
+
O O53 1 0.27668887 0.23303500 0.84835371 1 -1.189156 0 -0.297067 -0.553453 0 2.205901 0
|
| 88 |
+
O O54 1 0.75280337 0.16580239 0.94674739 1 -1.192953 0 -0.397615 -0.665091 0 2.296481 0
|
| 89 |
+
O O55 1 0.24720360 0.83421821 0.05323053 1 -1.1935 0 -0.397689 -0.665025 0 2.296165 0
|
| 90 |
+
O O56 1 0.83239638 0.36209088 0.76324726 1 -1.206878 0 -0.340262 -0.613646 0 2.129642 0
|
| 91 |
+
O O57 1 0.16760207 0.63794670 0.23674042 1 -1.206498 0 -0.340281 -0.613587 0 2.129519 0
|
| 92 |
+
O O58 1 0.94767615 0.91901124 0.65293640 1 -0.541465 0 -0.201365 -0.486279 0 2.052716 0
|
| 93 |
+
O O59 1 0.05231308 0.08097521 0.34707572 1 -0.541623 0 -0.201304 -0.486214 0 2.052674 0
|
| 94 |
+
O O60 1 0.67137409 0.99039937 0.62559809 1 -0.566398 0 -0.228851 -0.502091 0 2.063264 0
|
| 95 |
+
O O61 1 0.32862061 0.00959801 0.37440075 1 -0.566523 0 -0.228877 -0.502168 0 2.063314 0
|
| 96 |
+
O O62 1 0.80561673 0.83904026 0.53580117 1 -0.507783 0 -0.133475 -0.366585 0 1.984491 0
|
| 97 |
+
O O63 1 0.19437905 0.16095507 0.46420089 1 -0.507643 0 -0.133565 -0.366708 0 1.984265 0
|
| 98 |
+
O O64 1 0.55449835 0.28479065 0.67625235 1 -1.237524 0 -0.626308 -0.827618 0 2.073782 0
|
| 99 |
+
O O65 1 0.44550701 0.71520451 0.32375338 1 -1.238418 0 -0.626274 -0.827554 0 2.073808 0
|
| 100 |
+
O O66 1 0.51904328 0.99342648 0.86531150 1 -1.269448 0 -0.651319 -0.851217 0 2.152585 0
|
| 101 |
+
O O67 1 0.48095485 0.00656853 0.13469205 1 -1.269432 0 -0.651289 -0.851139 0 2.152647 0
|
| 102 |
+
O O68 1 0.89493616 0.25323102 0.56553669 1 -1.254583 0 -0.638012 -0.839057 0 2.04087 0
|
| 103 |
+
O O69 1 0.10505967 0.74676482 0.43447185 1 -1.255296 0 -0.638093 -0.839155 0 2.040823 0
|
| 104 |
+
O O70 1 0.07781781 0.04948235 0.82383543 1 -1.262064 0 -0.662324 -0.869672 0 2.103061 0
|
| 105 |
+
O O71 1 0.92218620 0.95051683 0.17615929 1 -1.261893 0 -0.662335 -0.869711 0 2.102981 0
|
qmof_database/relaxed_structures/qmof-2d06e81.cif
ADDED
|
@@ -0,0 +1,113 @@
|
|
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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_CuH14C11Br3N4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 4.07731427
|
| 5 |
+
_cell_length_b 8.59097906
|
| 6 |
+
_cell_length_c 20.98459677
|
| 7 |
+
_cell_angle_alpha 89.99987677
|
| 8 |
+
_cell_angle_beta 89.99974090
|
| 9 |
+
_cell_angle_gamma 92.71790752
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH14C11Br3N4
|
| 12 |
+
_chemical_formula_sum 'Cu2 H28 C22 Br6 N8'
|
| 13 |
+
_cell_volume 734.22414891
|
| 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 |
+
Cu Cu0 1 0.03943341 0.58513295 0.75000079 1 0 0.382751 0 2.010014 0 0 0.272269 0 2.520579 0 0 0.276168 0 2.472752 0 0 0.38134 0.272526 0 2.551328 0
|
| 49 |
+
Cu Cu1 1 0.96056486 0.41486637 0.24999943 1 0 0.382791 0 2.010067 0 0 0.272315 0 2.520604 0 0 0.276195 0 2.472765 0 0 0.381351 0.272569 0 2.551349 0
|
| 50 |
+
H H2 1 0.72881862 0.65163472 0.62327417 1 0 0.129677 0 0.956234 0 0 0.147885 0 1.019449 0 0 0.151253 0 1.016685 0 0 0.088244 0.145346 0 1.021509 0
|
| 51 |
+
H H3 1 0.27118530 0.34836767 0.12327491 1 0 0.129656 0 0.956224 0 0 0.147859 0 1.019447 0 0 0.151228 0 1.016682 0 0 0.088234 0.145321 0 1.021508 0
|
| 52 |
+
H H4 1 0.27118466 0.34836578 0.37672462 1 0 0.129665 0 0.95622 0 0 0.147897 0 1.019404 0 0 0.151268 0 1.016641 0 0 0.088242 0.145359 0 1.021465 0
|
| 53 |
+
H H5 1 0.72881799 0.65163283 0.87672531 1 0 0.129659 0 0.956233 0 0 0.147859 0 1.019453 0 0 0.151229 0 1.016688 0 0 0.08823 0.145321 0 1.021514 0
|
| 54 |
+
H H6 1 0.47796314 0.52543315 0.57426220 1 0 0.118146 0 0.957529 0 0 0.136983 0 1.021152 0 0 0.138178 0 1.021858 0 0 0.088149 0.136137 0 1.020649 0
|
| 55 |
+
H H7 1 0.52204654 0.47456604 0.07426165 1 0 0.118146 0 0.957571 0 0 0.136983 0 1.021194 0 0 0.138179 0 1.0219 0 0 0.088148 0.13614 0 1.020693 0
|
| 56 |
+
H H8 1 0.52204250 0.47456618 0.42573707 1 0 0.118169 0 0.957499 0 0 0.137002 0 1.021129 0 0 0.138198 0 1.021837 0 0 0.088154 0.136158 0 1.020627 0
|
| 57 |
+
H H9 1 0.47795674 0.52543446 0.92573905 1 0 0.118161 0 0.957523 0 0 0.137003 0 1.021136 0 0 0.138199 0 1.021842 0 0 0.08815 0.136161 0 1.020636 0
|
| 58 |
+
H H10 1 0.87399940 0.58793589 0.54769584 1 0 0.105349 0 0.973171 0 0 0.119868 0 1.047048 0 0 0.121924 0 1.046041 0 0 0.080859 0.118456 0 1.047702 0
|
| 59 |
+
H H11 1 0.12600630 0.41206694 0.04769713 1 0 0.105355 0 0.973184 0 0 0.11987 0 1.047058 0 0 0.121927 0 1.04605 0 0 0.080874 0.118459 0 1.047713 0
|
| 60 |
+
H H12 1 0.12600163 0.41206693 0.45230343 1 0 0.105355 0 0.973161 0 0 0.119872 0 1.047035 0 0 0.121929 0 1.046028 0 0 0.080866 0.11846 0 1.047689 0
|
| 61 |
+
H H13 1 0.87399238 0.58793704 0.95230405 1 0 0.105334 0 0.973228 0 0 0.119842 0 1.047114 0 0 0.1219 0 1.046106 0 0 0.080857 0.11843 0 1.047769 0
|
| 62 |
+
H H14 1 0.03231618 0.95239223 0.60301711 1 0 0.11883 0 0.962437 0 0 0.136682 0 1.02861 0 0 0.139166 0 1.02684 0 0 0.086061 0.134916 0 1.029878 0
|
| 63 |
+
H H15 1 0.96768331 0.04761026 0.10301797 1 0 0.11882 0 0.962456 0 0 0.13667 0 1.028632 0 0 0.139153 0 1.026862 0 0 0.086066 0.134903 0 1.029901 0
|
| 64 |
+
H H16 1 0.96767749 0.04761057 0.39698121 1 0 0.118895 0 0.962403 0 0 0.136749 0 1.028572 0 0 0.139232 0 1.026802 0 0 0.08609 0.134982 0 1.029841 0
|
| 65 |
+
H H17 1 0.03231732 0.95238790 0.89698225 1 0 0.118864 0 0.962442 0 0 0.136722 0 1.028598 0 0 0.139206 0 1.026826 0 0 0.086097 0.134955 0 1.029867 0
|
| 66 |
+
H H18 1 0.96941040 0.94266626 0.68661230 1 0 0.125603 0 0.982958 0 0 0.140431 0 1.053549 0 0 0.143624 0 1.051777 0 0 0.07911 0.137906 0 1.055147 0
|
| 67 |
+
H H19 1 0.03058426 0.05733108 0.18661303 1 0 0.12559 0 0.982976 0 0 0.140408 0 1.053578 0 0 0.143601 0 1.051803 0 0 0.079102 0.137886 0 1.055174 0
|
| 68 |
+
H H20 1 0.03058522 0.05733072 0.31338649 1 0 0.125679 0 0.982926 0 0 0.140502 0 1.053505 0 0 0.143695 0 1.051732 0 0 0.07914 0.13798 0 1.055102 0
|
| 69 |
+
H H21 1 0.96940921 0.94266939 0.81338719 1 0 0.125616 0 0.982955 0 0 0.140437 0 1.053546 0 0 0.143629 0 1.051772 0 0 0.07911 0.137914 0 1.055143 0
|
| 70 |
+
H H22 1 0.36584713 0.98953809 0.65609921 1 0 0.123922 0 0.959098 0 0 0.142649 0 1.022865 0 0 0.144579 0 1.022814 0 0 0.087496 0.141226 0 1.022903 0
|
| 71 |
+
H H23 1 0.63415091 0.01046177 0.15610040 1 0 0.123891 0 0.959136 0 0 0.14262 0 1.022891 0 0 0.144549 0 1.022842 0 0 0.087491 0.141198 0 1.022929 0
|
| 72 |
+
H H24 1 0.63414624 0.01046122 0.34389910 1 0 0.123896 0 0.959131 0 0 0.142631 0 1.022886 0 0 0.14456 0 1.022838 0 0 0.087471 0.141209 0 1.022924 0
|
| 73 |
+
H H25 1 0.36584716 0.98953522 0.84389982 1 0 0.123918 0 0.959118 0 0 0.142637 0 1.022882 0 0 0.144565 0 1.022833 0 0 0.087493 0.141215 0 1.022919 0
|
| 74 |
+
H H26 1 0.51518336 0.34940390 0.75000021 1 0 0.093674 0 0.942416 0 0 0.089292 0 1.034618 0 0 0.093432 0 1.028649 0 0 0.128324 0.086059 0 1.03903 0
|
| 75 |
+
H H27 1 0.48481021 0.65059773 0.24999954 1 0 0.093766 0 0.942286 0 0 0.089319 0 1.034588 0 0 0.093459 0 1.028617 0 0 0.12831 0.086088 0 1.039003 0
|
| 76 |
+
H H28 1 0.40516480 0.14313964 0.74999987 1 0 0.107256 0 0.899829 0 0 0.122858 0 0.957607 0 0 0.123288 0 0.957617 0 0 0.13991 0.122368 0 0.957798 0
|
| 77 |
+
H H29 1 0.59482836 0.85685733 0.25000035 1 0 0.107266 0 0.899875 0 0 0.122878 0 0.957667 0 0 0.123308 0 0.957682 0 0 0.139938 0.122389 0 0.957859 0
|
| 78 |
+
C C30 1 0.73034812 0.55292953 0.59014992 1 0 -0.35532 0 3.72815 0 0 -0.432822 0 3.965288 0 0 -0.43617 0 3.970848 0 0 -0.246335 -0.43032 0 3.961449 0
|
| 79 |
+
C C31 1 0.26966139 0.44707190 0.09015009 1 0 -0.355283 0 3.728196 0 0 -0.43282 0 3.965319 0 0 -0.436152 0 3.970895 0 0 -0.246351 -0.430324 0 3.961486 0
|
| 80 |
+
C C32 1 0.26965517 0.44707096 0.40984935 1 0 -0.355316 0 3.728177 0 0 -0.432864 0 3.965319 0 0 -0.436198 0 3.970877 0 0 -0.246336 -0.430361 0 3.961481 0
|
| 81 |
+
C C33 1 0.73034445 0.55292977 0.90985061 1 0 -0.355284 0 3.728138 0 0 -0.432784 0 3.965222 0 0 -0.436128 0 3.970787 0 0 -0.246326 -0.430286 0 3.96139 0
|
| 82 |
+
C C34 1 0.86803434 0.41604623 0.62184459 1 0 0.240105 0 3.760018 0 0 0.232341 0 4.0316 0 0 0.242467 0 4.04825 0 0 0.094391 0.225698 0 4.020381 0
|
| 83 |
+
C C35 1 0.13197708 0.58395735 0.12184429 1 0 0.239966 0 3.760056 0 0 0.232305 0 4.031487 0 0 0.242373 0 4.048219 0 0 0.09437 0.225664 0 4.02027 0
|
| 84 |
+
C C36 1 0.13197140 0.58395427 0.37815468 1 0 0.240028 0 3.760039 0 0 0.232339 0 4.03154 0 0 0.242428 0 4.048247 0 0 0.094409 0.225699 0 4.020325 0
|
| 85 |
+
C C37 1 0.86803356 0.41604317 0.87815736 1 0 0.240047 0 3.760082 0 0 0.232329 0 4.031568 0 0 0.242436 0 4.048247 0 0 0.094373 0.225688 0 4.020349 0
|
| 86 |
+
C C38 1 0.86735033 0.25951302 0.60107896 1 0 -0.162404 0 3.740923 0 0 -0.158487 0 4.03404 0 0 -0.164695 0 4.054452 0 0 -0.055666 -0.154821 0 4.020488 0
|
| 87 |
+
C C39 1 0.13265912 0.74049068 0.10107947 1 0 -0.162274 0 3.741036 0 0 -0.158382 0 4.034126 0 0 -0.164571 0 4.054553 0 0 -0.055637 -0.154719 0 4.020576 0
|
| 88 |
+
C C40 1 0.13265295 0.74048748 0.39892031 1 0 -0.162215 0 3.741029 0 0 -0.158345 0 4.034092 0 0 -0.164541 0 4.054517 0 0 -0.055628 -0.154682 0 4.020545 0
|
| 89 |
+
C C41 1 0.86734907 0.25950983 0.89892218 1 0 -0.162421 0 3.741075 0 0 -0.15853 0 4.0342 0 0 -0.164731 0 4.054617 0 0 -0.055684 -0.154866 0 4.020653 0
|
| 90 |
+
C C42 1 0.03025613 0.17395982 0.64655653 1 0 0.181025 0 3.754562 0 0 0.159409 0 4.033402 0 0 0.170858 0 4.051644 0 0 0.087666 0.152003 0 4.020746 0
|
| 91 |
+
C C43 1 0.96974233 0.82604242 0.14655623 1 0 0.181017 0 3.754601 0 0 0.159351 0 4.033471 0 0 0.1708 0 4.051711 0 0 0.087669 0.151942 0 4.020823 0
|
| 92 |
+
C C44 1 0.96973713 0.82603831 0.35344417 1 0 0.181006 0 3.754735 0 0 0.15946 0 4.033459 0 0 0.17091 0 4.051695 0 0 0.087719 0.152053 0 4.02081 0
|
| 93 |
+
C C45 1 0.03026341 0.17395809 0.85344543 1 0 0.18109 0 3.754528 0 0 0.159443 0 4.033385 0 0 0.170892 0 4.051623 0 0 0.087684 0.152037 0 4.020734 0
|
| 94 |
+
C C46 1 0.10365726 0.00683806 0.64852468 1 0 -0.369537 0 3.751213 0 0 -0.44522 0 3.990907 0 0 -0.449273 0 3.995939 0 0 -0.250136 -0.442192 0 3.987463 0
|
| 95 |
+
C C47 1 0.89634106 0.99316300 0.14852525 1 0 -0.369502 0 3.751268 0 0 -0.445171 0 3.990994 0 0 -0.449224 0 3.996029 0 0 -0.250146 -0.442144 0 3.987547 0
|
| 96 |
+
C C48 1 0.89633601 0.99316008 0.35147459 1 0 -0.369705 0 3.75131 0 0 -0.445429 0 3.991022 0 0 -0.449481 0 3.996052 0 0 -0.250204 -0.442403 0 3.987581 0
|
| 97 |
+
C C49 1 0.10365967 0.00683632 0.85147545 1 0 -0.369596 0 3.751293 0 0 -0.445267 0 3.991 0 0 -0.449321 0 3.99604 0 0 -0.250159 -0.442239 0 3.987553 0
|
| 98 |
+
C C50 1 0.31159776 0.26053266 0.75000082 1 0 0.085921 0 3.599273 0 0 0.005811 0 3.851489 0 0 0.01591 0 3.857178 0 0 0.063807 -0.000915 0 3.84806 0
|
| 99 |
+
C C51 1 0.68840051 0.73946665 0.24999988 1 0 0.085828 0 3.599308 0 0 0.005657 0 3.851645 0 0 0.015751 0 3.857337 0 0 0.063775 -0.001063 0 3.848202 0
|
| 100 |
+
Br Br52 1 0.55897599 0.74558084 0.75000002 1 0 -0.535093 0 1.394233 0 0 -0.463194 0 1.802596 0 0 -0.478712 0 1.763971 0 0 -0.257971 -0.451686 0 1.828442 0
|
| 101 |
+
Br Br53 1 0.44102239 0.25441964 0.24999973 1 0 -0.53512 0 1.394284 0 0 -0.463209 0 1.802624 0 0 -0.47872 0 1.763998 0 0 -0.257973 -0.451699 0 1.828469 0
|
| 102 |
+
Br Br54 1 0.68524022 0.17923122 0.52492607 1 0 -0.019921 0 1.431114 0 0 -0.00476 0 1.711965 0 0 -0.008904 0 1.706135 0 0 0.067774 -0.002108 0 1.71642 0
|
| 103 |
+
Br Br55 1 0.31477369 0.82077526 0.02492874 1 0 -0.019946 0 1.431187 0 0 -0.004793 0 1.712077 0 0 -0.008935 0 1.706244 0 0 0.067773 -0.002137 0 1.716534 0
|
| 104 |
+
Br Br56 1 0.31476307 0.82076928 0.47507129 1 0 -0.019984 0 1.431213 0 0 -0.004843 0 1.712105 0 0 -0.008987 0 1.706274 0 0 0.067745 -0.002186 0 1.716558 0
|
| 105 |
+
Br Br57 1 0.68523205 0.17922525 0.97507339 1 0 -0.019937 0 1.431138 0 0 -0.004787 0 1.712045 0 0 -0.008931 0 1.706213 0 0 0.067759 -0.002131 0 1.716502 0
|
| 106 |
+
N N58 1 0.02645856 0.42740141 0.67803809 1 0 -0.282041 0 3.157204 0 0 -0.24632 0 3.472988 0 0 -0.252582 0 3.477217 0 0 -0.275425 -0.242866 0 3.470256 0
|
| 107 |
+
N N59 1 0.97354407 0.57260066 0.17803705 1 0 -0.281972 0 3.157182 0 0 -0.246268 0 3.472857 0 0 -0.252507 0 3.47709 0 0 -0.275396 -0.242814 0 3.470124 0
|
| 108 |
+
N N60 1 0.97353982 0.57259907 0.32196214 1 0 -0.281997 0 3.157215 0 0 -0.246329 0 3.472957 0 0 -0.252574 0 3.477187 0 0 -0.275422 -0.242874 0 3.470226 0
|
| 109 |
+
N N61 1 0.02645676 0.42739983 0.82196365 1 0 -0.281988 0 3.157206 0 0 -0.246257 0 3.47292 0 0 -0.252515 0 3.477158 0 0 -0.275374 -0.242801 0 3.47019 0
|
| 110 |
+
N N62 1 0.12214112 0.28068084 0.69237577 1 0 -0.020678 0 3.516921 0 0 0.057852 0 3.746407 0 0 0.044542 0 3.77243 0 0 -0.159903 0.066445 0 3.729089 0
|
| 111 |
+
N N63 1 0.87785607 0.71931880 0.19237516 1 0 -0.020731 0 3.517008 0 0 0.057898 0 3.746418 0 0 0.04459 0 3.772434 0 0 -0.15989 0.06649 0 3.729105 0
|
| 112 |
+
N N64 1 0.87785225 0.71931846 0.30762493 1 0 -0.020737 0 3.517042 0 0 0.057864 0 3.746435 0 0 0.044555 0 3.772454 0 0 -0.159949 0.066457 0 3.729124 0
|
| 113 |
+
N N65 1 0.12213976 0.28068051 0.80762649 1 0 -0.020733 0 3.51694 0 0 0.057831 0 3.746375 0 0 0.044521 0 3.772398 0 0 -0.159912 0.066423 0 3.729058 0
|
qmof_database/relaxed_structures/qmof-3062571.cif
ADDED
|
@@ -0,0 +1,231 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_PrH14C9NO8
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 11.51614249
|
| 5 |
+
_cell_length_b 15.23928690
|
| 6 |
+
_cell_length_c 15.94265188
|
| 7 |
+
_cell_angle_alpha 114.90612852
|
| 8 |
+
_cell_angle_beta 104.42566868
|
| 9 |
+
_cell_angle_gamma 103.33772654
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural PrH14C9NO8
|
| 12 |
+
_chemical_formula_sum 'Pr6 H84 C54 N6 O48'
|
| 13 |
+
_cell_volume 2271.23504901
|
| 14 |
+
_cell_formula_units_Z 6
|
| 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 |
+
Pr Pr0 1 0.54005076 0.88308387 0.02329533 1 2.264638 -0.011517 1.46031 2.119783 -0.020296 2.133441 -0.012
|
| 35 |
+
Pr Pr1 1 0.99725500 0.99721649 0.37014071 1 2.274263 -0.007042 1.475432 2.137848 -0.011165 2.125146 -0.008
|
| 36 |
+
Pr Pr2 1 0.85669993 0.35002774 0.88568408 1 2.257093 -0.009122 1.465449 2.117658 -0.016579 2.161989 -0.009
|
| 37 |
+
Pr Pr3 1 0.45995375 0.11693074 0.97671517 1 2.264728 -0.011518 1.460306 2.11987 -0.0203 2.133089 -0.012
|
| 38 |
+
Pr Pr4 1 0.00275155 0.00277942 0.62986895 1 2.2742 -0.007045 1.475487 2.137868 -0.011176 2.124965 -0.008
|
| 39 |
+
Pr Pr5 1 0.14330176 0.64996736 0.11432436 1 2.256927 -0.009125 1.46543 2.117529 -0.016582 2.161869 -0.009
|
| 40 |
+
H H6 1 0.20200671 0.47622905 0.23155215 1 0.118611 0.000307 0.112002 0.141471 4.2e-05 0.994321 0.0
|
| 41 |
+
H H7 1 0.10921080 0.49018503 0.30428468 1 0.053153 -0.001087 0.109426 0.131209 -0.001095 0.959029 -0.001
|
| 42 |
+
H H8 1 0.98076353 0.30166010 0.21631465 1 0.079249 0.011233 0.130265 0.118946 0.007783 0.948362 0.008
|
| 43 |
+
H H9 1 0.14751882 0.32740857 0.26607819 1 0.071516 0.055126 0.129629 0.117019 0.044712 0.929413 0.036
|
| 44 |
+
H H10 1 0.36229019 0.93361706 0.33500250 1 0.083904 -0.000221 0.112096 0.134576 -0.000354 0.999782 0.0
|
| 45 |
+
H H11 1 0.26069037 0.95369993 0.25189175 1 0.11008 -0.000152 0.122311 0.148845 -0.000196 0.984642 0.0
|
| 46 |
+
H H12 1 0.44283548 0.10428816 0.27993709 1 0.084496 0.002958 0.125084 0.115875 0.001509 0.974188 0.002
|
| 47 |
+
H H13 1 0.40838118 0.12124919 0.38812213 1 0.103751 0.049774 0.125367 0.120954 0.040651 0.951888 0.035
|
| 48 |
+
H H14 1 0.76037524 0.13292285 0.37515905 1 0.235155 0.041193 0.139435 0.152581 0.037674 1.024125 0.045
|
| 49 |
+
H H15 1 0.75050408 0.23778987 0.47325271 1 0.065809 0.051562 0.120273 0.100324 0.040839 0.952462 0.032
|
| 50 |
+
H H16 1 0.59488949 0.25863340 0.33701500 1 0.048809 0.005429 0.104896 0.119127 0.00402 0.984229 0.003
|
| 51 |
+
H H17 1 0.75794185 0.28570761 0.35174608 1 0.071948 -0.000468 0.111094 0.130997 -0.000702 0.953856 0.0
|
| 52 |
+
H H18 1 0.53498851 0.05143989 0.48256983 1 0.065546 0.007647 0.11453 0.091862 0.005216 1.013104 0.005
|
| 53 |
+
H H19 1 0.70203772 0.12503285 0.52593630 1 0.149566 0.009119 0.118773 0.112537 0.007322 1.000609 0.007
|
| 54 |
+
H H20 1 0.55086203 0.89412367 0.37904972 1 0.029062 0.000686 0.102105 0.116017 -3.2e-05 0.988172 0.0
|
| 55 |
+
H H21 1 0.65831423 0.95756212 0.34000447 1 0.119375 0.000955 0.1177 0.141046 0.002656 1.000612 0.0
|
| 56 |
+
H H22 1 0.53338658 0.64802164 0.09744083 1 0.04921 0.000215 0.104914 0.115832 -0.000321 1.013127 0.0
|
| 57 |
+
H H23 1 0.49180806 0.73859554 0.17980539 1 0.142698 -0.00083 0.121004 0.148583 -0.00083 1.012932 -0.001
|
| 58 |
+
H H24 1 0.63939663 0.73691313 0.32719229 1 0.077637 0.010025 0.126619 0.112555 0.006965 0.968604 0.007
|
| 59 |
+
H H25 1 0.50531073 0.61756641 0.23493960 1 0.127714 0.058564 0.126498 0.125112 0.050267 0.959155 0.043
|
| 60 |
+
H H26 1 0.73031344 0.53273411 0.30680633 1 0.060668 0.042532 0.129921 0.119136 0.03376 0.936401 0.027
|
| 61 |
+
H H27 1 0.73879515 0.66034388 0.39108513 1 0.115115 0.000882 0.126684 0.112816 -0.000267 0.966979 0.0
|
| 62 |
+
H H28 1 0.95268963 0.64270173 0.41539873 1 0.043665 0.000149 0.106606 0.12474 -0.000266 0.960107 0.0
|
| 63 |
+
H H29 1 0.93591408 0.62271077 0.29359635 1 0.101882 -0.000877 0.102247 0.125284 -0.001026 1.035678 -0.001
|
| 64 |
+
H H30 1 0.70969428 0.48429327 0.14823858 1 0.118393 0.006173 0.12622 0.117172 0.003733 0.980617 0.005
|
| 65 |
+
H H31 1 0.58411541 0.51239482 0.08835297 1 0.090836 0.018053 0.116554 0.096881 0.013862 0.973677 0.013
|
| 66 |
+
H H32 1 0.87036713 0.65685029 0.17061720 1 0.104169 -0.000934 0.124324 0.144808 -0.000789 0.993506 -0.001
|
| 67 |
+
H H33 1 0.73639773 0.64617270 0.07960655 1 0.050386 -0.000175 0.108702 0.128184 -0.000444 0.987073 0.0
|
| 68 |
+
H H34 1 0.20970834 0.21184137 0.94696448 1 0.114012 0.000635 0.117534 0.140137 0.001289 1.027769 0.0
|
| 69 |
+
H H35 1 0.12393693 0.11709588 0.96319563 1 0.135429 0.000646 0.110661 0.139728 0.00026 1.040016 0.001
|
| 70 |
+
H H36 1 0.24671635 0.30163206 0.11692003 1 0.102483 0.05408 0.129001 0.124012 0.045039 0.936271 0.037
|
| 71 |
+
H H37 1 0.13836966 0.34518974 0.05983100 1 0.138908 0.030798 0.129858 0.126007 0.024174 1.003371 0.024
|
| 72 |
+
H H38 1 0.00085874 0.08938235 0.02415865 1 0.084415 0.006858 0.120379 0.107742 0.004758 0.992552 0.005
|
| 73 |
+
H H39 1 0.97570619 0.13678294 0.13869648 1 0.107857 0.019349 0.123312 0.105954 0.014537 0.988602 0.014
|
| 74 |
+
H H40 1 0.81903072 0.12525435 0.94515386 1 0.072921 -0.000457 0.11851 0.144872 -0.000647 0.978035 -0.001
|
| 75 |
+
H H41 1 0.81178814 0.20239896 0.05988137 1 0.126581 0.001203 0.120662 0.147429 0.003044 0.997266 0.0
|
| 76 |
+
H H42 1 0.55386424 0.68670886 0.97492792 1 0.542561 -0.005634 0.264656 0.307084 -0.002674 1.039641 -0.002
|
| 77 |
+
H H43 1 0.34079705 0.68670998 0.98080002 1 0.609147 -0.004126 0.283282 0.350437 -0.000812 0.994082 -0.002
|
| 78 |
+
H H44 1 0.99950277 0.07132657 0.24090380 1 0.560758 -0.005434 0.274038 0.32737 -0.00119 1.006079 -0.002
|
| 79 |
+
H H45 1 0.78702146 0.06396829 0.25708560 1 0.645161 -0.004047 0.286825 0.362693 -0.001748 0.988508 -0.003
|
| 80 |
+
H H46 1 0.62374070 0.29896974 0.71684900 1 0.560374 -0.00706 0.281623 0.348446 -0.006726 0.974175 -0.001
|
| 81 |
+
H H47 1 0.83808386 0.30136986 0.69324903 1 0.572422 -0.006148 0.281685 0.341046 -0.003949 0.988035 -0.003
|
| 82 |
+
H H48 1 0.79799745 0.52376917 0.76844106 1 0.1184 0.000308 0.111992 0.141439 4.2e-05 0.994375 0.0
|
| 83 |
+
H H49 1 0.89079344 0.50979994 0.69571076 1 0.052977 -0.001087 0.109456 0.131297 -0.001095 0.959007 -0.001
|
| 84 |
+
H H50 1 0.01924107 0.69832564 0.78368181 1 0.079175 0.011229 0.130297 0.118985 0.007779 0.948457 0.008
|
| 85 |
+
H H51 1 0.85249016 0.67258657 0.73391844 1 0.071861 0.055108 0.129587 0.117012 0.044706 0.929371 0.036
|
| 86 |
+
H H52 1 0.63773020 0.06638755 0.66502009 1 0.083872 -0.000221 0.112083 0.134488 -0.000353 0.999969 0.0
|
| 87 |
+
H H53 1 0.73932498 0.04629761 0.74812332 1 0.109626 -0.00015 0.122323 0.14899 -0.000196 0.98453 0.0
|
| 88 |
+
H H54 1 0.55718067 0.89571484 0.72007215 1 0.084471 0.002957 0.125053 0.115834 0.001508 0.9742 0.002
|
| 89 |
+
H H55 1 0.59163536 0.87875459 0.61188499 1 0.103805 0.049745 0.125361 0.120883 0.040632 0.951887 0.035
|
| 90 |
+
H H56 1 0.23964630 0.86707629 0.62484964 1 0.23519 0.041168 0.139407 0.152543 0.037657 1.024311 0.045
|
| 91 |
+
H H57 1 0.24949914 0.76220444 0.52674253 1 0.065892 0.051555 0.120202 0.100263 0.040838 0.952278 0.032
|
| 92 |
+
H H58 1 0.40512341 0.74137036 0.66299709 1 0.049038 0.005424 0.104892 0.119179 0.004016 0.984124 0.003
|
| 93 |
+
H H59 1 0.24207522 0.71429930 0.64826490 1 0.07159 -0.000468 0.111125 0.131064 -0.000702 0.953989 0.0
|
| 94 |
+
H H60 1 0.46505245 0.94857032 0.51745439 1 0.065937 0.007643 0.114513 0.091797 0.005214 1.013037 0.005
|
| 95 |
+
H H61 1 0.29799938 0.87498045 0.47407652 1 0.149992 0.009122 0.118815 0.112494 0.007325 1.000619 0.007
|
| 96 |
+
H H62 1 0.44914564 0.10587068 0.62095263 1 0.029035 0.000686 0.102133 0.116023 -3.2e-05 0.988283 0.0
|
| 97 |
+
H H63 1 0.34171327 0.04244408 0.66000752 1 0.118964 0.000954 0.117772 0.141111 0.002655 1.000553 0.0
|
| 98 |
+
H H64 1 0.46660728 0.35198506 0.90254071 1 0.04921 0.000213 0.104899 0.115848 -0.000322 1.013277 0.0
|
| 99 |
+
H H65 1 0.50819974 0.26142374 0.82017811 1 0.141729 -0.00083 0.120961 0.148555 -0.000829 1.012808 -0.001
|
| 100 |
+
H H66 1 0.36059275 0.26310135 0.67279217 1 0.077994 0.010013 0.126593 0.112616 0.006958 0.968494 0.007
|
| 101 |
+
H H67 1 0.49466439 0.38245811 0.76505880 1 0.127644 0.058559 0.126497 0.125083 0.050265 0.959341 0.043
|
| 102 |
+
H H68 1 0.26962471 0.46725502 0.69316296 1 0.06082 0.042557 0.129886 0.119045 0.033785 0.936149 0.027
|
| 103 |
+
H H69 1 0.26115407 0.33963442 0.60888751 1 0.115848 0.000879 0.126683 0.112727 -0.00027 0.966668 0.0
|
| 104 |
+
H H70 1 0.04724133 0.35726085 0.58459249 1 0.04389 0.000149 0.106558 0.12466 -0.000265 0.960328 0.0
|
| 105 |
+
H H71 1 0.06404696 0.37726062 0.70640580 1 0.101795 -0.000878 0.102223 0.125223 -0.001026 1.035706 -0.001
|
| 106 |
+
H H72 1 0.29026833 0.51571009 0.85175094 1 0.117953 0.006178 0.126125 0.117038 0.003735 0.980696 0.005
|
| 107 |
+
H H73 1 0.41586411 0.48761957 0.91162525 1 0.090679 0.018058 0.116415 0.096777 0.013861 0.973642 0.013
|
| 108 |
+
H H74 1 0.12962846 0.34314319 0.82938634 1 0.104165 -0.000934 0.12431 0.144853 -0.000789 0.993446 -0.001
|
| 109 |
+
H H75 1 0.26362217 0.35383421 0.92038738 1 0.050406 -0.000176 0.108708 0.128281 -0.000444 0.987007 0.0
|
| 110 |
+
H H76 1 0.79029692 0.78815529 0.05302455 1 0.114188 0.000635 0.117514 0.140176 0.001289 1.027927 0.0
|
| 111 |
+
H H77 1 0.87606475 0.88290075 0.03679021 1 0.135681 0.000646 0.110631 0.139781 0.000261 1.03994 0.001
|
| 112 |
+
H H78 1 0.75328911 0.69836304 0.88306652 1 0.102646 0.054091 0.129027 0.12403 0.045048 0.936319 0.037
|
| 113 |
+
H H79 1 0.86163087 0.65480455 0.94016248 1 0.139038 0.030812 0.129866 0.126076 0.024185 1.003346 0.024
|
| 114 |
+
H H80 1 0.99914987 0.91060029 0.97582852 1 0.084818 0.006855 0.120378 0.107661 0.004756 0.992616 0.005
|
| 115 |
+
H H81 1 0.02429791 0.86321138 0.86130269 1 0.108022 0.019349 0.12337 0.106013 0.014538 0.988645 0.014
|
| 116 |
+
H H82 1 0.18097138 0.87472591 0.05483429 1 0.073247 -0.000457 0.118458 0.144746 -0.000646 0.977992 -0.001
|
| 117 |
+
H H83 1 0.18822404 0.79760477 0.94010611 1 0.126142 0.001205 0.120691 0.147391 0.003047 0.997318 0.0
|
| 118 |
+
H H84 1 0.44608452 0.31327647 0.02506564 1 0.543053 -0.00563 0.264646 0.307102 -0.002675 1.039546 -0.002
|
| 119 |
+
H H85 1 0.65918234 0.31332394 0.01921421 1 0.60868 -0.004127 0.283303 0.350385 -0.000811 0.994148 -0.002
|
| 120 |
+
H H86 1 0.00050145 0.92867401 0.75910981 1 0.560564 -0.005432 0.274021 0.327313 -0.001189 1.006194 -0.002
|
| 121 |
+
H H87 1 0.21299846 0.93604099 0.74293249 1 0.644899 -0.004051 0.286849 0.362578 -0.001747 0.988628 -0.003
|
| 122 |
+
H H88 1 0.37624582 0.70104083 0.28315470 1 0.560488 -0.007058 0.281717 0.348632 -0.006725 0.973988 -0.001
|
| 123 |
+
H H89 1 0.16187668 0.69864287 0.30676016 1 0.572318 -0.006151 0.28161 0.34097 -0.003949 0.987987 -0.003
|
| 124 |
+
C C90 1 0.10528785 0.44068936 0.22895040 1 -0.062869 0.018899 -0.157587 -0.328002 0.020042 3.923589 0.015
|
| 125 |
+
C C91 1 0.07232670 0.32964529 0.20870517 1 0.318119 0.000738 -0.040822 -0.088109 0.006461 3.92047 -0.009
|
| 126 |
+
C C92 1 0.01003572 0.45355624 0.15288345 1 1.605798 0.003421 0.226465 0.665757 0.003904 4.142792 0.0
|
| 127 |
+
C C93 1 0.39199714 0.89017365 0.19728519 1 1.585875 0.002924 0.230136 0.680184 0.003081 4.151856 0.001
|
| 128 |
+
C C94 1 0.36226198 0.96238453 0.28238827 1 -0.041977 0.024551 -0.153356 -0.335373 0.027037 3.889559 0.02
|
| 129 |
+
C C95 1 0.44814280 0.07814109 0.33458177 1 0.281204 0.0098 -0.04317 -0.067981 0.016662 3.873975 -0.003
|
| 130 |
+
C C96 1 0.69199441 0.17555357 0.39371009 1 0.258556 0.061598 -0.040309 -0.083593 0.066074 3.898507 0.033
|
| 131 |
+
C C97 1 0.66593920 0.22204802 0.32704051 1 -0.065631 0.003267 -0.158834 -0.320325 0.004051 3.933204 0.001
|
| 132 |
+
C C98 1 0.62543170 0.15000239 0.21298203 1 1.636354 0.003679 0.229169 0.67296 0.003771 4.128421 0.003
|
| 133 |
+
C C99 1 0.61517814 0.06482007 0.45833717 1 0.256741 -0.0009 -0.045276 -0.07373 0.004694 3.827964 -0.009
|
| 134 |
+
C C100 1 0.63823064 0.96206433 0.40503761 1 -0.062959 0.042344 -0.15261 -0.306857 0.04577 3.812734 0.032
|
| 135 |
+
C C101 1 0.75390668 0.96238908 0.47635804 1 1.565386 0.004184 0.212057 0.668421 0.003953 4.151922 0.002
|
| 136 |
+
C C102 1 0.68707312 0.80105467 0.19337120 1 1.607116 0.005153 0.226547 0.672194 0.005743 4.165625 0.002
|
| 137 |
+
C C103 1 0.57239613 0.71195395 0.17592613 1 -0.08057 0.022684 -0.157736 -0.335456 0.02492 3.898937 0.018
|
| 138 |
+
C C104 1 0.59998403 0.67269967 0.24888487 1 0.28751 0.017855 -0.042476 -0.070795 0.023417 3.898105 0.004
|
| 139 |
+
C C105 1 0.76121389 0.61569305 0.32698199 1 0.323763 0.008987 -0.036318 -0.072874 0.016184 3.879006 -0.003
|
| 140 |
+
C C106 1 0.90940992 0.66025872 0.35747075 1 -0.065114 0.051346 -0.155692 -0.310813 0.0559 3.851421 0.039
|
| 141 |
+
C C107 1 0.95843027 0.77985543 0.40448804 1 1.612365 0.001847 0.220746 0.659395 0.001789 4.158219 -0.001
|
| 142 |
+
C C108 1 0.68446365 0.54800228 0.14396391 1 0.285202 0.003954 -0.044953 -0.067645 0.009193 3.860837 -0.006
|
| 143 |
+
C C109 1 0.77666790 0.60107374 0.10859262 1 -0.035762 0.045149 -0.14861 -0.308817 0.049443 3.834479 0.036
|
| 144 |
+
C C110 1 0.79592735 0.51792930 0.02453943 1 1.585303 0.003893 0.212954 0.657979 0.004236 4.153339 0.002
|
| 145 |
+
C C111 1 0.00823289 0.16203409 0.87214017 1 1.605863 0.002465 0.239611 0.717788 0.00241 4.113994 0.002
|
| 146 |
+
C C112 1 0.12346829 0.18873321 0.96276877 1 -0.100629 0.005142 -0.163566 -0.359045 0.005987 3.909969 0.003
|
| 147 |
+
C C113 1 0.14589444 0.27646971 0.06453951 1 0.25684 0.012089 -0.040976 -0.081744 0.018843 3.856669 -0.002
|
| 148 |
+
C C114 1 0.97149347 0.14703841 0.07373188 1 0.294772 0.009573 -0.044181 -0.086451 0.017236 3.87279 -0.004
|
| 149 |
+
C C115 1 0.83210043 0.13294159 0.01888520 1 -0.039274 0.05983 -0.142555 -0.31154 0.066203 3.834822 0.048
|
| 150 |
+
C C116 1 0.73290658 0.03871907 0.00592726 1 1.567625 0.005828 0.21753 0.67453 0.005126 4.154594 0.003
|
| 151 |
+
C C117 1 0.89471914 0.55930342 0.77104617 1 -0.062879 0.018898 -0.157531 -0.327923 0.020038 3.923492 0.015
|
| 152 |
+
C C118 1 0.92768047 0.67035374 0.79129707 1 0.317939 0.000746 -0.040894 -0.088405 0.006461 3.920457 -0.009
|
| 153 |
+
C C119 1 0.98995918 0.54643568 0.84711495 1 1.606268 0.003418 0.22639 0.665872 0.003905 4.143023 0.0
|
| 154 |
+
C C120 1 0.60799801 0.10981906 0.80272800 1 1.585988 0.002924 0.230154 0.68025 0.00308 4.151812 0.001
|
| 155 |
+
C C121 1 0.63776295 0.03762401 0.71763421 1 -0.041323 0.024546 -0.153254 -0.335333 0.02703 3.890035 0.02
|
| 156 |
+
C C122 1 0.55189945 0.92186991 0.66543923 1 0.281392 0.009804 -0.043219 -0.067854 0.016663 3.874017 -0.003
|
| 157 |
+
C C123 1 0.30801602 0.82444860 0.60629338 1 0.258475 0.061554 -0.040262 -0.083489 0.066017 3.897994 0.033
|
| 158 |
+
C C124 1 0.33407028 0.77795415 0.67296969 1 -0.065816 0.003266 -0.158834 -0.320434 0.004049 3.932992 0.001
|
| 159 |
+
C C125 1 0.37455736 0.84998871 0.78702438 1 1.635273 0.003673 0.229137 0.672866 0.003766 4.128409 0.003
|
| 160 |
+
C C126 1 0.38484961 0.93519628 0.54167703 1 0.255205 -0.000895 -0.045355 -0.07365 0.00469 3.827799 -0.009
|
| 161 |
+
C C127 1 0.36177512 0.03794327 0.59496780 1 -0.062684 0.042347 -0.152725 -0.306894 0.045772 3.812838 0.032
|
| 162 |
+
C C128 1 0.24611152 0.03762407 0.52365125 1 1.566098 0.004181 0.211958 0.668227 0.003951 4.152043 0.002
|
| 163 |
+
C C129 1 0.31293697 0.19896386 0.80661868 1 1.606741 0.005149 0.226494 0.67233 0.005738 4.165313 0.002
|
| 164 |
+
C C130 1 0.42759648 0.28805587 0.82405706 1 -0.079931 0.022704 -0.157679 -0.335657 0.024941 3.89906 0.018
|
| 165 |
+
C C131 1 0.39998936 0.32732093 0.75109909 1 0.287349 0.017852 -0.042374 -0.070722 0.023409 3.897868 0.004
|
| 166 |
+
C C132 1 0.23871284 0.38428898 0.67298989 1 0.322844 0.008963 -0.036292 -0.072668 0.016173 3.878239 -0.003
|
| 167 |
+
C C133 1 0.09054113 0.33972586 0.64252795 1 -0.065782 0.051333 -0.155588 -0.31047 0.055872 3.851564 0.039
|
| 168 |
+
C C134 1 0.04154734 0.22012077 0.59551908 1 1.611667 0.00186 0.220413 0.658748 0.001801 4.158771 -0.001
|
| 169 |
+
C C135 1 0.31550452 0.45200738 0.85603479 1 0.286185 0.003935 -0.044708 -0.067329 0.009194 3.860893 -0.006
|
| 170 |
+
C C136 1 0.22332323 0.39893142 0.89141602 1 -0.0361 0.04517 -0.14857 -0.309004 0.049462 3.834678 0.036
|
| 171 |
+
C C137 1 0.20409352 0.48208778 0.97547757 1 1.585202 0.003895 0.212816 0.657667 0.004237 4.154048 0.002
|
| 172 |
+
C C138 1 0.99178085 0.83796732 0.12785231 1 1.60547 0.002468 0.239697 0.717897 0.002413 4.114019 0.002
|
| 173 |
+
C C139 1 0.87652816 0.81126183 0.03721736 1 -0.100846 0.005144 -0.16353 -0.35911 0.005991 3.909931 0.003
|
| 174 |
+
C C140 1 0.85410864 0.72352615 0.93545193 1 0.256635 0.01209 -0.040949 -0.081811 0.018844 3.856906 -0.002
|
| 175 |
+
C C141 1 0.02852365 0.85296069 0.92626532 1 0.293729 0.009573 -0.044127 -0.086228 0.017244 3.8729 -0.004
|
| 176 |
+
C C142 1 0.16791418 0.86705982 0.98111121 1 -0.039308 0.059851 -0.142653 -0.311551 0.06622 3.835007 0.048
|
| 177 |
+
C C143 1 0.26709052 0.96127363 0.99406621 1 1.567558 0.005826 0.217552 0.674667 0.005123 4.154827 0.003
|
| 178 |
+
N N144 1 0.58352754 0.10598648 0.39241223 1 -0.980745 0.500784 -0.205289 0.140066 0.507047 3.377393 0.395
|
| 179 |
+
N N145 1 0.68771602 0.61810866 0.24071650 1 -0.980832 0.529178 -0.191796 0.156884 0.535031 3.347003 0.416
|
| 180 |
+
N N146 1 0.06009489 0.25156763 0.11131322 1 -0.938646 0.584284 -0.176558 0.21695 0.592154 3.271955 0.464
|
| 181 |
+
N N147 1 0.41650017 0.89401816 0.60759603 1 -0.980429 0.500921 -0.205235 0.139946 0.507202 3.376929 0.395
|
| 182 |
+
N N148 1 0.31225370 0.38191192 0.75927620 1 -0.980064 0.529332 -0.19176 0.156779 0.535188 3.346826 0.416
|
| 183 |
+
N N149 1 0.93991001 0.74843996 0.88868638 1 -0.938 0.584298 -0.176627 0.216937 0.592157 3.271937 0.464
|
| 184 |
+
O O150 1 0.47694419 0.93008458 0.17331622 1 -1.190017 0.009505 -0.36495 -0.622805 0.009857 2.289926 0.008
|
| 185 |
+
O O151 1 0.67328520 0.08056309 0.18308933 1 -1.198642 0.00563 -0.338624 -0.627672 0.004664 2.269123 0.005
|
| 186 |
+
O O152 1 0.76426786 0.96882762 0.01712788 1 -1.194901 0.00631 -0.348767 -0.618603 0.005547 2.149347 0.005
|
| 187 |
+
O O153 1 0.66584877 0.83506713 0.13310531 1 -1.21202 0.023931 -0.395121 -0.686496 0.023556 2.347863 0.021
|
| 188 |
+
O O154 1 0.53659099 0.70454713 0.92211579 1 -0.938267 0.498484 -0.54979 -0.68553 0.497995 1.595261 0.414
|
| 189 |
+
O O155 1 0.35417173 0.72266568 0.94317639 1 -0.963748 0.524855 -0.547891 -0.691 0.52211 1.636031 0.44
|
| 190 |
+
O O156 1 0.54961471 0.16977564 0.15771743 1 -1.200285 0.005811 -0.3766 -0.62571 0.005252 2.237482 0.005
|
| 191 |
+
O O157 1 0.61677996 0.03449422 0.98514057 1 -1.197109 0.025063 -0.432447 -0.724631 0.025606 2.470371 0.022
|
| 192 |
+
O O158 1 0.86114665 0.98376683 0.46517227 1 -1.203964 0.009979 -0.441128 -0.739701 0.010107 2.473664 0.009
|
| 193 |
+
O O159 1 0.79365094 0.83318573 0.26411120 1 -1.183917 0.032036 -0.360126 -0.61786 0.032417 2.291194 0.027
|
| 194 |
+
O O160 1 0.01474751 0.81967196 0.36275634 1 -1.151397 0.077761 -0.319229 -0.586572 0.078429 2.150495 0.065
|
| 195 |
+
O O161 1 0.74505887 0.94661769 0.54681768 1 -1.188019 0.012144 -0.34775 -0.62429 0.012215 2.104245 0.01
|
| 196 |
+
O O162 1 0.03351084 0.12597815 0.31204570 1 -0.901396 0.567101 -0.529028 -0.661038 0.567335 1.524845 0.466
|
| 197 |
+
O O163 1 0.93505834 0.82698850 0.48148958 1 -1.191985 0.015263 -0.382807 -0.646678 0.013911 2.259477 0.014
|
| 198 |
+
O O164 1 0.84037382 0.06137655 0.31549778 1 -0.964132 0.5789 -0.526867 -0.665314 0.578058 1.756866 0.491
|
| 199 |
+
O O165 1 0.94930475 0.22372611 0.88059678 1 -1.221993 0.005006 -0.411932 -0.678988 0.00494 2.318598 0.004
|
| 200 |
+
O O166 1 0.32832019 0.79197670 0.15489211 1 -1.212176 0.015684 -0.421225 -0.688528 0.015515 2.330062 0.014
|
| 201 |
+
O O167 1 0.93244348 0.37321371 0.06992475 1 -1.167311 0.061899 -0.318689 -0.588388 0.063122 2.220944 0.052
|
| 202 |
+
O O168 1 0.71629128 0.42426124 0.97829285 1 -1.194641 0.008377 -0.344447 -0.601181 0.007942 2.2655 0.007
|
| 203 |
+
O O169 1 0.69344612 0.36692081 0.76582794 1 -0.973836 0.470557 -0.562348 -0.731797 0.473501 1.658736 0.393
|
| 204 |
+
O O170 1 0.02206324 0.54795840 0.17948334 1 -1.213045 0.011029 -0.383102 -0.673454 0.009835 2.272994 0.01
|
| 205 |
+
O O171 1 0.77899379 0.25032583 0.70100087 1 -0.917804 0.543388 -0.522177 -0.67285 0.543847 1.658109 0.456
|
| 206 |
+
O O172 1 0.89212348 0.54468124 0.00127386 1 -1.213616 0.018317 -0.40531 -0.734738 0.018817 2.357833 0.015
|
| 207 |
+
O O173 1 0.97875035 0.07770903 0.79124334 1 -1.226474 0.007621 -0.400703 -0.692988 0.007063 2.262448 0.006
|
| 208 |
+
O O174 1 0.52306192 0.06989105 0.82668587 1 -1.190505 0.009508 -0.364943 -0.622807 0.009859 2.290122 0.008
|
| 209 |
+
O O175 1 0.32674073 0.91944934 0.81692173 1 -1.198268 0.005629 -0.338597 -0.627544 0.004663 2.26947 0.005
|
| 210 |
+
O O176 1 0.23573567 0.03116748 0.98287589 1 -1.19478 0.006302 -0.348764 -0.618646 0.005539 2.149553 0.005
|
| 211 |
+
O O177 1 0.33419104 0.16494382 0.86688010 1 -1.211413 0.023952 -0.395306 -0.686688 0.023577 2.347174 0.021
|
| 212 |
+
O O178 1 0.46337527 0.29544691 0.07788321 1 -0.938701 0.498394 -0.549793 -0.685573 0.49789 1.595365 0.414
|
| 213 |
+
O O179 1 0.64582638 0.27735824 0.05683038 1 -0.963444 0.524937 -0.547922 -0.69092 0.522191 1.636004 0.44
|
| 214 |
+
O O180 1 0.45040415 0.83023518 0.84229858 1 -1.199469 0.005808 -0.376587 -0.625732 0.00525 2.237458 0.005
|
| 215 |
+
O O181 1 0.38322047 0.96550399 0.01487014 1 -1.197023 0.025082 -0.432411 -0.72466 0.025624 2.470208 0.022
|
| 216 |
+
O O182 1 0.13887194 0.01620654 0.53482118 1 -1.204825 0.009987 -0.441051 -0.739523 0.010115 2.473915 0.009
|
| 217 |
+
O O183 1 0.20636100 0.16680005 0.73586717 1 -1.184091 0.031972 -0.360018 -0.617762 0.032354 2.291107 0.027
|
| 218 |
+
O O184 1 0.98524130 0.18031681 0.63725912 1 -1.151436 0.077611 -0.319027 -0.586334 0.078282 2.151207 0.065
|
| 219 |
+
O O185 1 0.25497251 0.05339478 0.45318812 1 -1.187745 0.012155 -0.347609 -0.624205 0.012227 2.103761 0.01
|
| 220 |
+
O O186 1 0.96649860 0.87402403 0.68796951 1 -0.901255 0.567026 -0.52906 -0.661074 0.567255 1.524905 0.466
|
| 221 |
+
O O187 1 0.06493505 0.17300029 0.51851482 1 -1.191345 0.015237 -0.382775 -0.646511 0.013884 2.259294 0.014
|
| 222 |
+
O O188 1 0.15964247 0.93862880 0.68451870 1 -0.963917 0.578944 -0.526868 -0.665145 0.578088 1.756846 0.491
|
| 223 |
+
O O189 1 0.05070370 0.77627914 0.11938373 1 -1.222062 0.00501 -0.411942 -0.678963 0.004944 2.318821 0.004
|
| 224 |
+
O O190 1 0.67169344 0.20802472 0.84511541 1 -1.211897 0.015709 -0.421254 -0.688528 0.01554 2.329697 0.014
|
| 225 |
+
O O191 1 0.06755442 0.62676731 0.93007172 1 -1.167418 0.061842 -0.318618 -0.588436 0.063065 2.221241 0.052
|
| 226 |
+
O O192 1 0.28371081 0.57574244 0.02171910 1 -1.194615 0.00837 -0.344311 -0.6008 0.007935 2.265913 0.007
|
| 227 |
+
O O193 1 0.30654591 0.63308825 0.23418306 1 -0.973841 0.4705 -0.562455 -0.732022 0.473467 1.658663 0.393
|
| 228 |
+
O O194 1 0.97792833 0.45203428 0.82052729 1 -1.213279 0.011029 -0.383157 -0.673511 0.009834 2.272841 0.01
|
| 229 |
+
O O195 1 0.22097465 0.74967291 0.29899916 1 -0.917655 0.543412 -0.522114 -0.672689 0.543879 1.65795 0.456
|
| 230 |
+
O O196 1 0.10788880 0.45530769 0.99873532 1 -1.213289 0.018347 -0.405316 -0.734641 0.018845 2.357451 0.015
|
| 231 |
+
O O197 1 0.02124678 0.92229148 0.20875388 1 -1.226289 0.007633 -0.400697 -0.693053 0.007075 2.262264 0.006
|
qmof_database/relaxed_structures/qmof-31b9347.cif
ADDED
|
@@ -0,0 +1,116 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_SnH11C5SNO2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.62029881
|
| 5 |
+
_cell_length_b 10.58672241
|
| 6 |
+
_cell_length_c 11.00568105
|
| 7 |
+
_cell_angle_alpha 89.99974219
|
| 8 |
+
_cell_angle_beta 89.99996983
|
| 9 |
+
_cell_angle_gamma 90.00005149
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural SnH11C5SNO2
|
| 12 |
+
_chemical_formula_sum 'Sn4 H44 C20 S4 N4 O8'
|
| 13 |
+
_cell_volume 1120.90036341
|
| 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_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 |
+
Sn Sn0 1 0.08872053 0.05909776 0.75484728 1 0 0.524133 1.097122 0 3.448444 0
|
| 34 |
+
Sn Sn1 1 0.41127242 0.94090174 0.25485263 1 0 0.524103 1.0971 0 3.448351 0
|
| 35 |
+
Sn Sn2 1 0.91127630 0.55909235 0.74514557 1 0 0.524084 1.097104 0 3.448379 0
|
| 36 |
+
Sn Sn3 1 0.58872197 0.44090289 0.24515503 1 0 0.52416 1.097157 0 3.448255 0
|
| 37 |
+
H H4 1 0.21598906 0.28849665 0.68075320 1 0 0.302594 0.289977 0 0.951635 0
|
| 38 |
+
H H5 1 0.28401225 0.71150414 0.18075142 1 0 0.302582 0.289857 0 0.951789 0
|
| 39 |
+
H H6 1 0.78401319 0.78849457 0.81924684 1 0 0.302594 0.289912 0 0.951723 0
|
| 40 |
+
H H7 1 0.71598816 0.21150316 0.31924723 1 0 0.302574 0.289898 0 0.951723 0
|
| 41 |
+
H H8 1 0.29208334 0.17521820 0.59396007 1 0 0.289435 0.295729 0 1.007977 0
|
| 42 |
+
H H9 1 0.20791802 0.82478394 0.09395784 1 0 0.289446 0.295784 0 1.007913 0
|
| 43 |
+
H H10 1 0.70791984 0.67521564 0.90603864 1 0 0.28945 0.295761 0 1.00799 0
|
| 44 |
+
H H11 1 0.79208665 0.32477979 0.40603942 1 0 0.28944 0.295721 0 1.007993 0
|
| 45 |
+
H H12 1 0.17571491 0.28458001 0.45102005 1 0 0.105989 0.075407 0 1.002457 0
|
| 46 |
+
H H13 1 0.32429143 0.71542423 0.95102177 1 0 0.106013 0.07546 0 1.00246 0
|
| 47 |
+
H H14 1 0.82428764 0.78457262 0.04897738 1 0 0.105963 0.075399 0 1.002368 0
|
| 48 |
+
H H15 1 0.67571595 0.21541977 0.54897859 1 0 0.105995 0.075385 0 1.002489 0
|
| 49 |
+
H H16 1 0.09459987 0.06440608 0.44573600 1 0 0.09963 0.111246 0 0.982622 0
|
| 50 |
+
H H17 1 0.40539816 0.93560196 0.94573583 1 0 0.09965 0.111217 0 0.982583 0
|
| 51 |
+
H H18 1 0.90540248 0.56439968 0.05426419 1 0 0.099649 0.111228 0 0.982549 0
|
| 52 |
+
H H19 1 0.59460215 0.43559552 0.55426540 1 0 0.099669 0.111255 0 0.982644 0
|
| 53 |
+
H H20 1 0.95832258 0.16858799 0.40451232 1 0 0.100737 0.114752 0 0.987095 0
|
| 54 |
+
H H21 1 0.54168080 0.83142162 0.90451458 1 0 0.100731 0.11475 0 0.987109 0
|
| 55 |
+
H H22 1 0.04168402 0.66858349 0.09548015 1 0 0.100745 0.11476 0 0.98714 0
|
| 56 |
+
H H23 1 0.45832462 0.33140920 0.59548800 1 0 0.100726 0.114757 0 0.987071 0
|
| 57 |
+
H H24 1 0.98085087 0.24578355 0.89162422 1 0 0.087042 0.170563 0 1.053727 0
|
| 58 |
+
H H25 1 0.51914212 0.75421573 0.39162691 1 0 0.086984 0.170427 0 1.05391 0
|
| 59 |
+
H H26 1 0.01914302 0.74578463 0.60837783 1 0 0.086979 0.17042 0 1.053922 0
|
| 60 |
+
H H27 1 0.48085002 0.25421650 0.10838064 1 0 0.087019 0.170502 0 1.053759 0
|
| 61 |
+
H H28 1 0.16493235 0.25263042 0.90554811 1 0 0.083892 0.168396 0 1.042493 0
|
| 62 |
+
H H29 1 0.33506051 0.74736647 0.40555341 1 0 0.083917 0.168419 0 1.042357 0
|
| 63 |
+
H H30 1 0.83506155 0.75263227 0.59444937 1 0 0.08391 0.168419 0 1.04239 0
|
| 64 |
+
H H31 1 0.66493058 0.24737029 0.09445236 1 0 0.083886 0.16837 0 1.042473 0
|
| 65 |
+
H H32 1 0.06919927 0.13392300 0.98793947 1 0 0.08679 0.179202 0 1.050281 0
|
| 66 |
+
H H33 1 0.43079457 0.86607350 0.48794513 1 0 0.086801 0.1792 0 1.050361 0
|
| 67 |
+
H H34 1 0.93079659 0.63392910 0.51205397 1 0 0.086805 0.179205 0 1.050317 0
|
| 68 |
+
H H35 1 0.56919559 0.36607574 0.01206195 1 0 0.0868 0.179219 0 1.050273 0
|
| 69 |
+
H H36 1 0.22653685 0.88116369 0.62720958 1 0 0.089682 0.176121 0 1.032684 0
|
| 70 |
+
H H37 1 0.27346138 0.11883452 0.12721035 1 0 0.089701 0.176164 0 1.032657 0
|
| 71 |
+
H H38 1 0.77346030 0.38116251 0.87279097 1 0 0.089695 0.176151 0 1.032655 0
|
| 72 |
+
H H39 1 0.72654206 0.61883685 0.37278779 1 0 0.089695 0.176165 0 1.032668 0
|
| 73 |
+
H H40 1 0.24059560 0.84501427 0.78565419 1 0 0.083147 0.163077 0 1.076216 0
|
| 74 |
+
H H41 1 0.25939837 0.15498792 0.28565481 1 0 0.083178 0.163105 0 1.076186 0
|
| 75 |
+
H H42 1 0.75939735 0.34501005 0.71434834 1 0 0.083141 0.163074 0 1.076209 0
|
| 76 |
+
H H43 1 0.74059886 0.65498534 0.21434318 1 0 0.08314 0.163075 0 1.076227 0
|
| 77 |
+
H H44 1 0.34992388 0.96434791 0.71744368 1 0 0.087312 0.175199 0 1.029181 0
|
| 78 |
+
H H45 1 0.15007221 0.03565365 0.21744486 1 0 0.087322 0.175232 0 1.029136 0
|
| 79 |
+
H H46 1 0.65007334 0.46434611 0.78255833 1 0 0.087291 0.175215 0 1.029133 0
|
| 80 |
+
H H47 1 0.84992283 0.53564990 0.28255455 1 0 0.087335 0.175246 0 1.029159 0
|
| 81 |
+
C C48 1 0.01864495 0.36179432 0.56440227 1 0 0.219998 0.558287 0 4.175829 0
|
| 82 |
+
C C49 1 0.48135435 0.63821647 0.06440889 1 0 0.219917 0.557966 0 4.176004 0
|
| 83 |
+
C C50 1 0.98136257 0.86178807 0.93560200 1 0 0.219992 0.558215 0 4.176014 0
|
| 84 |
+
C C51 1 0.51864806 0.13820816 0.43559644 1 0 0.219958 0.558217 0 4.175912 0
|
| 85 |
+
C C52 1 0.10958075 0.24958502 0.52616860 1 0 -0.001023 0.039191 0 3.881895 0
|
| 86 |
+
C C53 1 0.39042169 0.75041649 0.02617024 1 0 -0.001027 0.039264 0 3.882073 0
|
| 87 |
+
C C54 1 0.89042250 0.74958135 0.97382616 1 0 -0.000964 0.039238 0 3.881936 0
|
| 88 |
+
C C55 1 0.60958395 0.25041376 0.47383006 1 0 -0.001011 0.03927 0 3.881919 0
|
| 89 |
+
C C56 1 0.02419667 0.13784985 0.48018080 1 0 -0.149782 -0.173497 0 3.94448 0
|
| 90 |
+
C C57 1 0.47580238 0.86215708 0.98018454 1 0 -0.149782 -0.173457 0 3.944284 0
|
| 91 |
+
C C58 1 0.97580574 0.63784462 0.01981272 1 0 -0.149847 -0.173534 0 3.944323 0
|
| 92 |
+
C C59 1 0.52419787 0.36215074 0.51981882 1 0 -0.149782 -0.173492 0 3.944423 0
|
| 93 |
+
C C60 1 0.07502243 0.18902052 0.90400270 1 0 -0.330129 -0.721551 0 3.752543 0
|
| 94 |
+
C C61 1 0.42497043 0.81097922 0.40400678 1 0 -0.330097 -0.721426 0 3.752616 0
|
| 95 |
+
C C62 1 0.92497037 0.68902150 0.59599414 1 0 -0.330101 -0.721445 0 3.752607 0
|
| 96 |
+
C C63 1 0.57502072 0.31097917 0.09600053 1 0 -0.330092 -0.721456 0 3.75246 0
|
| 97 |
+
C C64 1 0.24673372 0.92038903 0.71773274 1 0 -0.329486 -0.719426 0 3.732516 0
|
| 98 |
+
C C65 1 0.25326134 0.07961253 0.21773459 1 0 -0.329511 -0.719496 0 3.73245 0
|
| 99 |
+
C C66 1 0.75326139 0.42038449 0.78226764 1 0 -0.329443 -0.719434 0 3.732445 0
|
| 100 |
+
C C67 1 0.74673687 0.57961341 0.28226553 1 0 -0.3295 -0.719508 0 3.732494 0
|
| 101 |
+
S S68 1 0.91038633 0.07123727 0.59650702 1 0 -0.163657 -0.351032 0 2.269084 0
|
| 102 |
+
S S69 1 0.58961099 0.92876717 0.09651075 1 0 -0.163634 -0.351032 0 2.268973 0
|
| 103 |
+
S S70 1 0.08961155 0.57123325 0.90348487 1 0 -0.163592 -0.350959 0 2.268873 0
|
| 104 |
+
S S71 1 0.41038754 0.42876176 0.40349514 1 0 -0.163653 -0.351045 0 2.269109 0
|
| 105 |
+
N N72 1 0.19908520 0.21006079 0.62809875 1 0 -0.591414 -0.580568 0 3.304358 0
|
| 106 |
+
N N73 1 0.30091822 0.78994214 0.12809935 1 0 -0.591405 -0.580526 0 3.304443 0
|
| 107 |
+
N N74 1 0.80091802 0.71005658 0.87189799 1 0 -0.591486 -0.580593 0 3.304469 0
|
| 108 |
+
N N75 1 0.69908746 0.28993996 0.37189988 1 0 -0.59143 -0.580522 0 3.304462 0
|
| 109 |
+
O O76 1 0.05655125 0.41643518 0.66413518 1 0 -0.288228 -0.524185 0 2.27932 0
|
| 110 |
+
O O77 1 0.44346150 0.58357324 0.16413479 1 0 -0.288184 -0.523979 0 2.279568 0
|
| 111 |
+
O O78 1 0.94345424 0.91643315 0.83586340 1 0 -0.288285 -0.524218 0 2.279014 0
|
| 112 |
+
O O79 1 0.55655022 0.08356355 0.33586532 1 0 -0.28822 -0.524133 0 2.279244 0
|
| 113 |
+
O O80 1 0.91912013 0.39592345 0.49923474 1 0 -0.306669 -0.54405 0 2.211173 0
|
| 114 |
+
O O81 1 0.58088942 0.60408004 0.99922251 1 0 -0.306687 -0.544003 0 2.210641 0
|
| 115 |
+
O O82 1 0.08087525 0.89591849 0.00077039 1 0 -0.306635 -0.543933 0 2.211465 0
|
| 116 |
+
O O83 1 0.41911993 0.10408031 0.50076742 1 0 -0.306666 -0.544052 0 2.211132 0
|
qmof_database/relaxed_structures/qmof-3366fb1.cif
ADDED
|
@@ -0,0 +1,117 @@
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|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn2H25C32S2Br(N7O4)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 12.81572182
|
| 5 |
+
_cell_length_b 16.13763364
|
| 6 |
+
_cell_length_c 17.31285818
|
| 7 |
+
_cell_angle_alpha 95.31389312
|
| 8 |
+
_cell_angle_beta 90.30296797
|
| 9 |
+
_cell_angle_gamma 92.94483644
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn2H25C32S2Br(N7O4)2
|
| 12 |
+
_chemical_formula_sum 'Zn2 H25 C32 S2 Br1 N14 O8'
|
| 13 |
+
_cell_volume 3560.28814442
|
| 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 |
+
Zn Zn0 1 0.49589157 0.40706999 0.49651069 1 1.288005 0 0.676627 0.849406 0 2.347469 0
|
| 35 |
+
Zn Zn1 1 0.50053651 0.59004497 0.49968901 1 1.291544 0 0.674286 0.836985 0 2.373732 0
|
| 36 |
+
H H2 1 0.39990406 0.71632259 0.42365083 1 0.113031 0 0.122833 0.103922 0 0.97838 0
|
| 37 |
+
H H3 1 0.39339286 0.87277459 0.43038324 1 0.090001 0 0.110726 0.124013 0 1.014238 0
|
| 38 |
+
H H4 1 0.35243991 0.10687353 0.40733559 1 0.091466 0 0.107608 0.132151 0 1.005302 0
|
| 39 |
+
H H5 1 0.60762325 0.11942350 0.57165945 1 0.058419 0 0.098097 0.117844 0 1.043894 0
|
| 40 |
+
H H6 1 0.50327996 0.61776977 0.26087367 1 0.094715 0 0.099179 0.109057 0 1.007725 0
|
| 41 |
+
H H7 1 0.50811777 0.61594784 0.11564097 1 0.069383 0 0.099051 0.105517 0 1.027756 0
|
| 42 |
+
H H8 1 0.52070167 0.65828922 0.89804693 1 0.090579 0 0.097897 0.112611 0 1.019082 0
|
| 43 |
+
H H9 1 0.49509504 0.39158820 0.88964237 1 0.018219 0 0.091779 0.101673 0 1.05178 0
|
| 44 |
+
H H10 1 0.86748372 0.63252508 0.49959348 1 0.1169 0 0.116444 0.141617 0 0.979066 0
|
| 45 |
+
H H11 1 0.65883672 0.66261082 0.58462928 1 0.499144 0 0.30375 0.318143 0 0.973322 0
|
| 46 |
+
H H12 1 0.66199822 0.74340254 0.65541821 1 0.444482 0 0.308148 0.302627 0 0.945092 0
|
| 47 |
+
H H13 1 0.66035060 0.95840279 0.61105576 1 0.46636 0 0.307978 0.296758 0 0.961963 0
|
| 48 |
+
H H14 1 0.72255119 0.86843135 0.62461317 1 0.452364 0 0.310787 0.300386 0 0.946586 0
|
| 49 |
+
H H15 1 0.34011476 0.33198232 0.41801122 1 0.528444 0 0.30032 0.319289 0 0.987571 0
|
| 50 |
+
H H16 1 0.29620854 0.23704930 0.37317280 1 0.453424 0 0.315826 0.313921 0 0.92112 0
|
| 51 |
+
H H17 1 0.65143602 0.34291188 0.56689012 1 0.535209 0 0.298393 0.316859 0 1.000486 0
|
| 52 |
+
H H18 1 0.68435884 0.25444843 0.60838501 1 0.441209 0 0.317702 0.315272 0 0.920468 0
|
| 53 |
+
H H19 1 0.50520527 0.33464605 0.30454350 1 0.496418 0 0.290653 0.305097 0 0.999072 0
|
| 54 |
+
H H20 1 0.53463331 0.28561398 0.21491730 1 0.425814 0 0.299551 0.288082 0 0.961073 0
|
| 55 |
+
H H21 1 0.48837525 0.33641534 0.03182018 1 0.469883 0 0.295204 0.281553 0 0.989109 0
|
| 56 |
+
H H22 1 0.44972171 0.28484341 0.10938904 1 0.429418 0 0.299254 0.286251 0 0.958068 0
|
| 57 |
+
H H23 1 0.49805386 0.66373687 0.69093337 1 0.488772 0 0.290683 0.299717 0 1.012621 0
|
| 58 |
+
H H24 1 0.49697903 0.71926897 0.78196595 1 0.424428 0 0.302837 0.296599 0 0.945041 0
|
| 59 |
+
H H25 1 0.48477343 0.35772653 0.68062349 1 0.499512 0 0.293313 0.309863 0 1.013497 0
|
| 60 |
+
H H26 1 0.47848939 0.31358555 0.77019776 1 0.431646 0 0.307365 0.30325 0 0.941817 0
|
| 61 |
+
C C27 1 0.50198768 0.49110397 0.34742095 1 1.472355 0 0.213996 0.607037 0 4.137124 0
|
| 62 |
+
C C28 1 0.29287039 0.49832107 0.49553989 1 1.622735 0 0.210683 0.618781 0 4.197951 0
|
| 63 |
+
C C29 1 0.49661417 0.50929854 0.65130698 1 1.501519 0 0.208376 0.611118 0 4.130258 0
|
| 64 |
+
C C30 1 0.70599226 0.50203064 0.50481659 1 1.586186 0 0.213277 0.607065 0 4.207899 0
|
| 65 |
+
C C31 1 0.45078767 0.75757847 0.46241194 1 0.401247 0 0.026308 0.075075 0 4.002254 0
|
| 66 |
+
C C32 1 0.44703548 0.84274627 0.46640029 1 0.037019 0 -0.099709 -0.218042 0 4.031973 0
|
| 67 |
+
C C33 1 0.51634598 0.89219103 0.51761377 1 0.443874 0 0.083764 0.092611 0 4.056957 0
|
| 68 |
+
C C34 1 0.58576032 0.85279498 0.56398430 1 0.530353 0 0.115393 0.127324 0 4.015033 0
|
| 69 |
+
C C35 1 0.58400757 0.76352359 0.55631319 1 0.960394 0 0.228207 0.353012 0 4.025444 0
|
| 70 |
+
C C36 1 0.41105206 0.14321666 0.44361930 1 0.05783 0 -0.114897 -0.351233 0 3.92294 0
|
| 71 |
+
C C37 1 0.47847338 0.10319131 0.48960598 1 0.320486 0 0.085923 0.236191 0 4.140896 0
|
| 72 |
+
C C38 1 0.55337624 0.14980473 0.53643908 1 0.020566 0 -0.135634 -0.388222 0 3.976336 0
|
| 73 |
+
C C39 1 0.55842328 0.23674160 0.53597076 1 0.948944 0 0.222298 0.480243 0 4.093201 0
|
| 74 |
+
C C40 1 0.41907736 0.23078060 0.44627587 1 0.904775 0 0.225178 0.475711 0 4.087307 0
|
| 75 |
+
C C41 1 0.50063376 0.48461148 0.26126920 1 0.050069 0 -0.034597 -0.152062 0 3.957881 0
|
| 76 |
+
C C42 1 0.50280363 0.55935994 0.22393523 1 -0.033982 0 -0.103796 -0.101211 0 4.066832 0
|
| 77 |
+
C C43 1 0.50557515 0.55878023 0.14447114 1 -0.000946 0 -0.110618 -0.179011 0 4.057646 0
|
| 78 |
+
C C44 1 0.50307849 0.48171508 0.09815090 1 0.428575 0 0.076013 0.080481 0 4.058811 0
|
| 79 |
+
C C45 1 0.49910149 0.40619573 0.13342257 1 0.458474 0 0.098132 0.143033 0 4.002898 0
|
| 80 |
+
C C46 1 0.49996619 0.40710209 0.21590820 1 0.396893 0 0.097545 0.201265 0 4.032309 0
|
| 81 |
+
C C47 1 0.51323693 0.59835497 0.86327004 1 0.042511 0 -0.123732 -0.318794 0 3.965015 0
|
| 82 |
+
C C48 1 0.50668890 0.52560017 0.90128841 1 0.303167 0 0.078256 0.216238 0 4.142122 0
|
| 83 |
+
C C49 1 0.49879152 0.44763640 0.85905316 1 0.000911 0 -0.136753 -0.341633 0 3.993438 0
|
| 84 |
+
C C50 1 0.49692811 0.44095944 0.77771122 1 0.443984 0 0.107691 0.342079 0 4.095169 0
|
| 85 |
+
C C51 1 0.50211467 0.51510896 0.73671915 1 -0.027534 0 -0.048184 -0.288078 0 3.835613 0
|
| 86 |
+
C C52 1 0.51079309 0.59437122 0.78200616 1 0.377392 0 0.099123 0.324874 0 4.07406 0
|
| 87 |
+
C C53 1 0.10438734 0.43034859 0.50346878 1 -0.07291 0 -0.029132 0.051405 0 4.011981 0
|
| 88 |
+
C C54 1 0.89180681 0.56922419 0.50197649 1 -0.020153 0 -0.09154 -0.135127 0 3.965307 0
|
| 89 |
+
C C55 1 0.17758267 0.49613348 0.49904467 1 -0.135107 0 -0.02839 -0.163023 0 3.939957 0
|
| 90 |
+
C C56 1 0.82096257 0.50205707 0.50506236 1 -0.161298 0 -0.02497 -0.111909 0 3.973224 0
|
| 91 |
+
C C57 1 0.99554171 0.54326844 0.50168152 1 -0.091288 0 -0.023693 2.5e-05 0 4.072463 0
|
| 92 |
+
C C58 1 0.00095395 0.45666365 0.50475996 1 -0.135534 0 -0.033966 -0.071697 0 4.10802 0
|
| 93 |
+
S S59 1 0.11868002 0.59105324 0.49776135 1 0.276619 0 0.08193 0.129121 0 2.748334 0
|
| 94 |
+
S S60 1 0.87926222 0.40719234 0.50759417 1 0.26462 0 0.06834 0.108802 0 2.81606 0
|
| 95 |
+
Br Br61 1 0.13078689 0.31748216 0.51024644 1 -0.021592 0 0.032788 -0.033111 0 1.440035 0
|
| 96 |
+
N N62 1 0.51737733 0.71842503 0.50710705 1 -1.242306 0 -0.333767 -0.305015 0 3.48478 0
|
| 97 |
+
N N63 1 0.52773547 0.97923318 0.52410530 1 -0.585079 0 -0.150244 -0.121808 0 3.320845 0
|
| 98 |
+
N N64 1 0.46368455 0.01515999 0.48382676 1 -0.451586 0 -0.147957 -0.132452 0 3.224485 0
|
| 99 |
+
N N65 1 0.49131614 0.27720891 0.49220295 1 -1.224122 0 -0.343177 -0.430053 0 3.302318 0
|
| 100 |
+
N N66 1 0.50070368 0.47189967 0.01719773 1 -0.606728 0 -0.158237 -0.126333 0 3.356887 0
|
| 101 |
+
N N67 1 0.51015418 0.53848012 0.98332311 1 -0.457526 0 -0.158329 -0.145377 0 3.244659 0
|
| 102 |
+
N N68 1 0.65702153 0.72564870 0.59743647 1 -1.232289 0 -0.588636 -0.632705 0 3.296734 0
|
| 103 |
+
N N69 1 0.65450220 0.89598609 0.61569102 1 -1.233308 0 -0.582328 -0.575369 0 3.348318 0
|
| 104 |
+
N N70 1 0.35549063 0.27139308 0.40116608 1 -1.280349 0 -0.580203 -0.628462 0 3.332258 0
|
| 105 |
+
N N71 1 0.62946471 0.28456443 0.58147587 1 -1.286013 0 -0.584347 -0.634981 0 3.317721 0
|
| 106 |
+
N N72 1 0.49544171 0.33060726 0.24573151 1 -1.25042 0 -0.605324 -0.614234 0 3.343307 0
|
| 107 |
+
N N73 1 0.49819982 0.32985638 0.08937315 1 -1.235676 0 -0.600654 -0.602906 0 3.337747 0
|
| 108 |
+
N N74 1 0.51930741 0.66876177 0.74812239 1 -1.248626 0 -0.605826 -0.63244 0 3.329345 0
|
| 109 |
+
N N75 1 0.49161784 0.36315268 0.73941057 1 -1.245509 0 -0.601192 -0.625167 0 3.380057 0
|
| 110 |
+
O O76 1 0.50877631 0.42383739 0.38138815 1 -1.173759 0 -0.318681 -0.557925 0 2.370452 0
|
| 111 |
+
O O77 1 0.49685294 0.56337313 0.38350032 1 -1.170126 0 -0.318095 -0.542912 0 2.341682 0
|
| 112 |
+
O O78 1 0.33882018 0.57044444 0.50174207 1 -1.156273 0 -0.3145 -0.536039 0 2.307393 0
|
| 113 |
+
O O79 1 0.33645434 0.42873931 0.48646745 1 -1.171188 0 -0.316475 -0.560651 0 2.381983 0
|
| 114 |
+
O O80 1 0.50308904 0.57670556 0.61662523 1 -1.183322 0 -0.321567 -0.565196 0 2.391189 0
|
| 115 |
+
O O81 1 0.48548302 0.43709698 0.61298664 1 -1.175578 0 -0.318691 -0.551981 0 2.385779 0
|
| 116 |
+
O O82 1 0.65750354 0.43105424 0.50759552 1 -1.180585 0 -0.314522 -0.556438 0 2.379368 0
|
| 117 |
+
O O83 1 0.66380835 0.57113612 0.50133916 1 -1.169576 0 -0.307145 -0.538362 0 2.318602 0
|
qmof_database/relaxed_structures/qmof-3de6142.cif
ADDED
|
@@ -0,0 +1,473 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn2H43C47(N5O4)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.74878753
|
| 5 |
+
_cell_length_b 15.41247866
|
| 6 |
+
_cell_length_c 28.92058795
|
| 7 |
+
_cell_angle_alpha 82.65342337
|
| 8 |
+
_cell_angle_beta 88.31886161
|
| 9 |
+
_cell_angle_gamma 84.31660248
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn2H43C47(N5O4)2
|
| 12 |
+
_chemical_formula_sum 'Zn8 H172 C188 N40 O32'
|
| 13 |
+
_cell_volume 4727.77778390
|
| 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 0.27835031 0.65135659 0.69162539 1 1.319044 0 0.679315 0.813438 0 2.346488 0
|
| 35 |
+
Zn Zn1 1 0.72164608 0.34864305 0.30837263 1 1.318993 0 0.679341 0.813405 0 2.346488 0
|
| 36 |
+
Zn Zn2 1 0.30402185 0.87129200 0.17914010 1 1.318872 0 0.685288 0.813014 0 2.331788 0
|
| 37 |
+
Zn Zn3 1 0.69598021 0.12871423 0.82085874 1 1.318984 0 0.685304 0.813047 0 2.331733 0
|
| 38 |
+
Zn Zn4 1 0.20625951 0.14550093 0.18949729 1 1.325738 0 0.684783 0.819977 0 2.366831 0
|
| 39 |
+
Zn Zn5 1 0.79373984 0.85450466 0.81050164 1 1.325875 0 0.684775 0.819966 0 2.366886 0
|
| 40 |
+
Zn Zn6 1 0.23286147 0.39372582 0.68448750 1 1.312396 0 0.68311 0.811613 0 2.338923 0
|
| 41 |
+
Zn Zn7 1 0.76712384 0.60628048 0.31551259 1 1.312401 0 0.683096 0.811593 0 2.338877 0
|
| 42 |
+
H H8 1 0.38587542 0.21259080 0.84032134 1 0.156182 0 0.110108 0.125727 0 1.045906 0
|
| 43 |
+
H H9 1 0.61412700 0.78741283 0.15967874 1 0.156101 0 0.110126 0.125746 0 1.045853 0
|
| 44 |
+
H H10 1 0.04147298 0.74346147 0.32009335 1 0.165008 0 0.104626 0.126238 0 1.061187 0
|
| 45 |
+
H H11 1 0.95852673 0.25654150 0.67990681 1 0.164974 0 0.104582 0.12623 0 1.06121 0
|
| 46 |
+
H H12 1 0.08728433 0.81284134 0.23954396 1 0.102906 0 0.115907 0.08999 0 1.017616 0
|
| 47 |
+
H H13 1 0.91271894 0.18716295 0.76045640 1 0.102836 0 0.115933 0.090026 0 1.017666 0
|
| 48 |
+
H H14 1 0.81706554 0.09845296 0.19472106 1 0.067845 0 0.107505 0.105246 0 0.991874 0
|
| 49 |
+
H H15 1 0.18293215 0.90155136 0.80528006 1 0.067934 0 0.107488 0.105225 0 0.991886 0
|
| 50 |
+
H H16 1 0.90822216 0.90282110 0.19275290 1 0.080723 0 0.100673 0.115127 0 1.027911 0
|
| 51 |
+
H H17 1 0.09177287 0.09718183 0.80724490 1 0.080777 0 0.100673 0.115139 0 1.027822 0
|
| 52 |
+
H H18 1 0.46303582 0.81310879 0.26682212 1 0.102606 0 0.120701 0.099156 0 1.003204 0
|
| 53 |
+
H H19 1 0.53696602 0.18689221 0.73317851 1 0.102523 0 0.120692 0.099156 0 1.003202 0
|
| 54 |
+
H H20 1 0.85743710 0.44744031 0.69289027 1 0.068699 0 0.105751 0.104969 0 0.995805 0
|
| 55 |
+
H H21 1 0.14256042 0.55255806 0.30710956 1 0.068313 0 0.105774 0.104998 0 0.995845 0
|
| 56 |
+
H H22 1 0.40486675 0.29835834 0.76236851 1 0.160535 0 0.118537 0.097007 0 1.014331 0
|
| 57 |
+
H H23 1 0.59513920 0.70164655 0.23762935 1 0.160623 0 0.118579 0.097085 0 1.014367 0
|
| 58 |
+
H H24 1 0.44043568 0.91176902 0.70116947 1 0.096479 0 0.101249 0.116442 0 1.000938 0
|
| 59 |
+
H H25 1 0.55956882 0.08823256 0.29882727 1 0.096545 0 0.101215 0.116381 0 1.00101 0
|
| 60 |
+
H H26 1 0.57553528 0.12072084 0.19231450 1 0.040477 0 0.108458 0.133425 0 0.981368 0
|
| 61 |
+
H H27 1 0.42446139 0.87928415 0.80768728 1 0.040669 0 0.10845 0.133453 0 0.981461 0
|
| 62 |
+
H H28 1 0.43737802 0.74230865 0.34751026 1 0.131724 0 0.111764 0.129328 0 1.033272 0
|
| 63 |
+
H H29 1 0.56262304 0.25769100 0.65248840 1 0.13169 0 0.111727 0.129249 0 1.033339 0
|
| 64 |
+
H H30 1 0.39587806 0.31850404 0.91578697 1 0.075471 0 0.102843 0.150684 0 1.018186 0
|
| 65 |
+
H H31 1 0.60412047 0.68149365 0.08421221 1 0.075524 0 0.102856 0.1507 0 1.018089 0
|
| 66 |
+
H H32 1 0.45267310 0.24520139 0.96535686 1 0.039909 0 0.090892 0.128248 0 1.044346 0
|
| 67 |
+
H H33 1 0.54732355 0.75479626 0.03464062 1 0.039911 0 0.090871 0.128225 0 1.044369 0
|
| 68 |
+
H H34 1 0.46858496 0.35958074 0.96175654 1 0.085676 0 0.096808 0.142564 0 1.04371 0
|
| 69 |
+
H H35 1 0.53141069 0.64041762 0.03824298 1 0.085597 0 0.096756 0.142466 0 1.043744 0
|
| 70 |
+
H H36 1 0.98389131 0.27974180 0.83181240 1 0.166583 0 0.106063 0.128369 0 1.06701 0
|
| 71 |
+
H H37 1 0.01610894 0.72025727 0.16818977 1 0.166055 0 0.106081 0.12841 0 1.067022 0
|
| 72 |
+
H H38 1 0.42115118 0.18351893 0.12179396 1 0.13585 0 0.118344 0.094214 0 1.00748 0
|
| 73 |
+
H H39 1 0.57884887 0.81648138 0.87820466 1 0.135818 0 0.11832 0.09418 0 1.007533 0
|
| 74 |
+
H H40 1 0.02288705 0.36288255 0.75435791 1 0.124066 0 0.115737 0.089316 0 1.007169 0
|
| 75 |
+
H H41 1 0.97711415 0.63711654 0.24564563 1 0.123992 0 0.115722 0.089336 0 1.007171 0
|
| 76 |
+
H H42 1 0.68276588 0.92631696 0.19769328 1 0.07666 0 0.105897 0.103067 0 1.012443 0
|
| 77 |
+
H H43 1 0.31723459 0.07368733 0.80230677 1 0.076553 0 0.105901 0.103046 0 1.012444 0
|
| 78 |
+
H H44 1 0.99259829 0.11706197 0.35139860 1 0.094261 0 0.109667 0.117544 0 1.026304 0
|
| 79 |
+
H H45 1 0.00740406 0.88293508 0.64860162 1 0.094206 0 0.109641 0.117511 0 1.026289 0
|
| 80 |
+
H H46 1 0.32437380 0.42271230 0.84153555 1 0.117078 0 0.108424 0.10804 0 1.049045 0
|
| 81 |
+
H H47 1 0.67562710 0.57728869 0.15846404 1 0.117073 0 0.108441 0.108046 0 1.04906 0
|
| 82 |
+
H H48 1 0.86119131 0.64713184 0.69373097 1 0.07491 0 0.106446 0.12611 0 0.992747 0
|
| 83 |
+
H H49 1 0.13879343 0.35286459 0.30626951 1 0.075165 0 0.106448 0.126176 0 0.992692 0
|
| 84 |
+
H H50 1 0.15971277 0.96132557 0.68262904 1 0.056306 0 0.098263 0.091719 0 1.029247 0
|
| 85 |
+
H H51 1 0.84028814 0.03867546 0.31737263 1 0.056279 0 0.09825 0.091684 0 1.029262 0
|
| 86 |
+
H H52 1 0.14931286 0.60267888 0.52819362 1 0.106529 0 0.106962 0.110386 0 1.035511 0
|
| 87 |
+
H H53 1 0.85069125 0.39732606 0.47180668 1 0.106594 0 0.106964 0.110428 0 1.035507 0
|
| 88 |
+
H H54 1 0.38053061 0.49216224 0.76246648 1 0.138523 0 0.116569 0.086854 0 1.041756 0
|
| 89 |
+
H H55 1 0.61946835 0.50783942 0.23753378 1 0.138548 0 0.116567 0.086841 0 1.041765 0
|
| 90 |
+
H H56 1 0.46037342 0.25297470 0.04044093 1 0.077761 0 0.101707 0.104169 0 1.042042 0
|
| 91 |
+
H H57 1 0.53962365 0.74701966 0.95955610 1 0.07776 0 0.101717 0.104165 0 1.042086 0
|
| 92 |
+
H H58 1 0.03904881 0.21762092 0.10511849 1 0.102734 0 0.116976 0.089602 0 1.015921 0
|
| 93 |
+
H H59 1 0.96094903 0.78238204 0.89488066 1 0.102729 0 0.116963 0.089544 0 1.01588 0
|
| 94 |
+
H H60 1 0.50146127 0.73997303 0.53248617 1 0.082806 0 0.103868 0.106467 0 1.031864 0
|
| 95 |
+
H H61 1 0.49853651 0.26002337 0.46751415 1 0.082733 0 0.103831 0.10641 0 1.031914 0
|
| 96 |
+
H H62 1 0.10392597 0.81524044 0.53281912 1 0.128068 0 0.104169 0.101112 0 1.058821 0
|
| 97 |
+
H H63 1 0.89607434 0.18475793 0.46718102 1 0.128031 0 0.104166 0.101095 0 1.058816 0
|
| 98 |
+
H H64 1 0.17273388 0.09138525 0.03298307 1 0.083348 0 0.106046 0.108526 0 1.045877 0
|
| 99 |
+
H H65 1 0.82726895 0.90861505 0.96701551 1 0.083354 0 0.10605 0.108542 0 1.045841 0
|
| 100 |
+
H H66 1 0.38495820 0.07518904 0.68490748 1 0.101431 0 0.104217 0.103904 0 0.9879 0
|
| 101 |
+
H H67 1 0.61504221 0.92480869 0.31509340 1 0.10144 0 0.104234 0.103937 0 0.987856 0
|
| 102 |
+
H H68 1 0.03441443 0.17878555 0.27047315 1 0.143576 0 0.123918 0.109258 0 1.001538 0
|
| 103 |
+
H H69 1 0.96559064 0.82121217 0.72952802 1 0.1435 0 0.123922 0.109162 0 1.001614 0
|
| 104 |
+
H H70 1 0.09672369 0.74107003 0.61549544 1 0.107489 0 0.116953 0.091892 0 1.011595 0
|
| 105 |
+
H H71 1 0.90327263 0.25893030 0.38450392 1 0.107492 0 0.116991 0.091899 0 1.011665 0
|
| 106 |
+
H H72 1 0.16039612 0.58194150 0.18114269 1 0.104774 0 0.103926 0.10131 0 0.999729 0
|
| 107 |
+
H H73 1 0.83961225 0.41805951 0.81885889 1 0.104795 0 0.103953 0.101276 0 0.999859 0
|
| 108 |
+
H H74 1 0.47636486 0.66984867 0.61477498 1 0.124797 0 0.119634 0.097258 0 0.999898 0
|
| 109 |
+
H H75 1 0.52362919 0.33014773 0.38522470 1 0.124831 0 0.119607 0.097224 0 0.999918 0
|
| 110 |
+
H H76 1 0.41791605 0.83633292 0.41306558 1 0.115434 0 0.100949 0.147772 0 1.02627 0
|
| 111 |
+
H H77 1 0.58208341 0.16366478 0.58693393 1 0.115432 0 0.100964 0.147804 0 1.026228 0
|
| 112 |
+
H H78 1 0.47141480 0.74646033 0.45534241 1 0.077358 0 0.093566 0.134919 0 1.030564 0
|
| 113 |
+
H H79 1 0.52858525 0.25354000 0.54465691 1 0.077358 0 0.093532 0.134903 0 1.030591 0
|
| 114 |
+
H H80 1 0.50158831 0.85540699 0.46223994 1 0.079629 0 0.097218 0.14119 0 1.048177 0
|
| 115 |
+
H H81 1 0.49841296 0.14459141 0.53776192 1 0.079583 0 0.097215 0.141213 0 1.048205 0
|
| 116 |
+
H H82 1 0.06028304 0.29307737 0.02337967 1 0.093938 0 0.106217 0.106175 0 1.039564 0
|
| 117 |
+
H H83 1 0.93971387 0.70691834 0.97661865 1 0.093971 0 0.106192 0.106132 0 1.039602 0
|
| 118 |
+
H H84 1 0.02671472 0.65207565 0.39868673 1 0.082194 0 0.105412 0.165174 0 0.971528 0
|
| 119 |
+
H H85 1 0.97328990 0.34792534 0.60131316 1 0.082256 0 0.105383 0.165132 0 0.971548 0
|
| 120 |
+
H H86 1 0.03315079 0.76585553 0.39837461 1 0.029096 0 0.095436 0.139881 0 1.005248 0
|
| 121 |
+
H H87 1 0.96685163 0.23414809 0.60162512 1 0.029183 0 0.09543 0.139887 0 1.005281 0
|
| 122 |
+
H H88 1 0.08888700 0.69061128 0.44791125 1 0.045128 0 0.098677 0.137719 0 1.024369 0
|
| 123 |
+
H H89 1 0.91111643 0.30939165 0.55208748 1 0.045053 0 0.098688 0.137729 0 1.02432 0
|
| 124 |
+
H H90 1 0.37699359 0.42941212 0.18346821 1 0.103425 0 0.104957 0.10546 0 0.994848 0
|
| 125 |
+
H H91 1 0.62301716 0.57059221 0.81653481 1 0.102831 0 0.104925 0.105438 0 0.994791 0
|
| 126 |
+
H H92 1 0.05151050 0.64646325 0.85063435 1 0.107112 0 0.107677 0.11626 0 1.034926 0
|
| 127 |
+
H H93 1 0.94849208 0.35353904 0.14936478 1 0.107071 0 0.10769 0.116228 0 1.034944 0
|
| 128 |
+
H H94 1 0.09169882 0.43397710 0.19797236 1 0.051431 0 0.097211 0.110109 0 1.02474 0
|
| 129 |
+
H H95 1 0.90830973 0.56602264 0.80203103 1 0.051296 0 0.097252 0.110214 0 1.024678 0
|
| 130 |
+
H H96 1 0.44532254 0.58409686 0.16680375 1 0.057159 0 0.098973 0.115597 0 1.016653 0
|
| 131 |
+
H H97 1 0.55468452 0.41590673 0.83319523 1 0.057084 0 0.098968 0.115636 0 1.016718 0
|
| 132 |
+
H H98 1 0.11706799 0.70496750 0.77151745 1 0.161838 0 0.121699 0.105423 0 1.005547 0
|
| 133 |
+
H H99 1 0.88293020 0.29503283 0.22848189 1 0.161896 0 0.121717 0.105444 0 1.005525 0
|
| 134 |
+
H H100 1 0.32057537 0.93273661 0.34096101 1 0.109814 0 0.107049 0.105812 0 1.052734 0
|
| 135 |
+
H H101 1 0.67941934 0.06726173 0.65903714 1 0.109797 0 0.10709 0.105879 0 1.052665 0
|
| 136 |
+
H H102 1 0.34791161 0.00234457 0.25947414 1 0.117635 0 0.117162 0.085368 0 1.041069 0
|
| 137 |
+
H H103 1 0.65208702 0.99765249 0.74052647 1 0.117502 0 0.117146 0.085328 0 1.041107 0
|
| 138 |
+
H H104 1 0.08920312 0.59703185 0.93870707 1 0.070844 0 0.09486 0.138619 0 1.022092 0
|
| 139 |
+
H H105 1 0.91079804 0.40296715 0.06129233 1 0.070722 0 0.094837 0.138589 0 1.022109 0
|
| 140 |
+
H H106 1 0.03560599 0.49443993 0.96238733 1 0.074522 0 0.098443 0.142735 0 1.029882 0
|
| 141 |
+
H H107 1 0.96439535 0.50555778 0.03761286 1 0.074536 0 0.098461 0.142773 0 1.029849 0
|
| 142 |
+
H H108 1 0.96841849 0.55535324 0.91057544 1 0.059415 0 0.100846 0.150507 0 0.983349 0
|
| 143 |
+
H H109 1 0.03158630 0.44464642 0.08942386 1 0.059369 0 0.100831 0.15048 0 0.983394 0
|
| 144 |
+
H H110 1 0.17348798 0.02779235 0.11652855 1 0.16373 0 0.117281 0.08795 0 1.057349 0
|
| 145 |
+
H H111 1 0.82651208 0.97220801 0.88347214 1 0.16374 0 0.117318 0.088004 0 1.057342 0
|
| 146 |
+
H H112 1 0.98437736 0.13989138 0.89394454 1 0.092073 0 0.105051 0.164847 0 0.976684 0
|
| 147 |
+
H H113 1 0.01563049 0.86010631 0.10605556 1 0.092048 0 0.105038 0.164823 0 0.976705 0
|
| 148 |
+
H H114 1 0.98454798 0.24802193 0.90714799 1 0.075621 0 0.099699 0.148224 0 0.995466 0
|
| 149 |
+
H H115 1 0.01545321 0.75197714 0.09285417 1 0.075595 0 0.099696 0.148212 0 0.995502 0
|
| 150 |
+
H H116 1 0.04577633 0.15731935 0.94837076 1 0.041486 0 0.09795 0.138324 0 1.018457 0
|
| 151 |
+
H H117 1 0.95422763 0.84267968 0.05162964 1 0.041489 0 0.097956 0.13833 0 1.01849 0
|
| 152 |
+
H H118 1 0.10465940 0.12530924 0.66642724 1 0.049628 0 0.096884 0.111597 0 1.016515 0
|
| 153 |
+
H H119 1 0.89534153 0.87469181 0.33357546 1 0.049581 0 0.096883 0.111669 0 1.016459 0
|
| 154 |
+
H H120 1 0.12183500 0.54852485 0.61225918 1 0.098684 0 0.117092 0.088413 0 1.028338 0
|
| 155 |
+
H H121 1 0.87816520 0.45148140 0.38774039 1 0.098757 0 0.117083 0.088494 0 1.02827 0
|
| 156 |
+
H H122 1 0.43112587 0.82136950 0.09120843 1 0.100567 0 0.117668 0.09219 0 1.025698 0
|
| 157 |
+
H H123 1 0.56887672 0.17863281 0.90879174 1 0.100555 0 0.117695 0.092186 0 1.025727 0
|
| 158 |
+
H H124 1 0.04341291 0.07818312 0.43907047 1 0.068325 0 0.097635 0.144252 0 1.010258 0
|
| 159 |
+
H H125 1 0.95658841 0.92181458 0.56092937 1 0.068282 0 0.097693 0.144313 0 1.010279 0
|
| 160 |
+
H H126 1 0.02610107 0.96843257 0.46478104 1 0.083932 0 0.097763 0.140314 0 1.037871 0
|
| 161 |
+
H H127 1 0.97389755 0.03156448 0.53521854 1 0.083937 0 0.097777 0.140383 0 1.037841 0
|
| 162 |
+
H H128 1 0.94247544 0.01509954 0.41325748 1 0.046017 0 0.100885 0.149943 0 0.981371 0
|
| 163 |
+
H H129 1 0.05752504 0.98489750 0.58674207 1 0.045962 0 0.100853 0.149895 0 0.9814 0
|
| 164 |
+
H H130 1 0.27802914 0.43262383 0.42563113 1 0.044219 0 0.100096 0.150962 0 0.982753 0
|
| 165 |
+
H H131 1 0.72196663 0.56737393 0.57437085 1 0.044224 0 0.100117 0.151002 0 0.982785 0
|
| 166 |
+
H H132 1 0.43029690 0.41880645 0.44877527 1 0.037926 0 0.091564 0.129542 0 1.036871 0
|
| 167 |
+
H H133 1 0.56969970 0.58119194 0.55122561 1 0.037814 0 0.09156 0.129525 0 1.036939 0
|
| 168 |
+
H H134 1 0.39141641 0.50254294 0.40133987 1 0.094142 0 0.097094 0.14193 0 1.040562 0
|
| 169 |
+
H H135 1 0.60858213 0.49745477 0.59866000 1 0.094069 0 0.097153 0.142031 0 1.040452 0
|
| 170 |
+
H H136 1 0.31379039 0.93249099 0.91557462 1 0.081541 0 0.096646 0.146856 0 1.009933 0
|
| 171 |
+
H H137 1 0.68621237 0.06751000 0.08442530 1 0.081508 0 0.096649 0.146817 0 1.010003 0
|
| 172 |
+
H H138 1 0.46284468 0.93932717 0.93895571 1 0.018128 0 0.090912 0.132439 0 1.02239 0
|
| 173 |
+
H H139 1 0.53715850 0.06067051 0.06104306 1 0.018176 0 0.090887 0.132371 0 1.022515 0
|
| 174 |
+
H H140 1 0.39837381 0.02360447 0.89553868 1 0.099946 0 0.100054 0.145324 0 1.029853 0
|
| 175 |
+
H H141 1 0.60162446 0.97639521 0.10446104 1 0.099939 0 0.100044 0.145295 0 1.029876 0
|
| 176 |
+
H H142 1 0.44409944 0.87704361 0.00628931 1 0.069533 0 0.101558 0.100985 0 1.044239 0
|
| 177 |
+
H H143 1 0.55590798 0.12295736 0.99371020 1 0.069603 0 0.101548 0.10097 0 1.0443 0
|
| 178 |
+
H H144 1 0.44063622 0.38983481 0.52161284 1 0.073357 0 0.102496 0.102397 0 1.043633 0
|
| 179 |
+
H H145 1 0.55935393 0.61016291 0.47838680 1 0.073311 0 0.102491 0.102406 0 1.04376 0
|
| 180 |
+
H H146 1 0.39927371 0.34397349 0.60628551 1 0.164759 0 0.118362 0.093606 0 1.027003 0
|
| 181 |
+
H H147 1 0.60071375 0.65602362 0.39371593 1 0.164302 0 0.118389 0.093683 0 1.026903 0
|
| 182 |
+
H H148 1 0.64155018 0.60051292 0.69068262 1 0.106198 0 0.112529 0.117945 0 0.969676 0
|
| 183 |
+
H H149 1 0.35844444 0.39948608 0.30931582 1 0.106056 0 0.112518 0.117917 0 0.969691 0
|
| 184 |
+
H H150 1 0.64839232 0.39895935 0.69470536 1 0.089665 0 0.100181 0.11596 0 1.043093 0
|
| 185 |
+
H H151 1 0.35159681 0.60103901 0.30529355 1 0.089627 0 0.100173 0.115951 0 1.043097 0
|
| 186 |
+
H H152 1 0.67901260 0.81868095 0.61817611 1 0.074846 0 0.112532 0.124223 0 0.994261 0
|
| 187 |
+
H H153 1 0.32098112 0.18131811 0.38182477 1 0.074908 0 0.112576 0.124261 0 0.994273 0
|
| 188 |
+
H H154 1 0.85680877 0.70402398 0.61579115 1 0.091955 0 0.108712 0.074682 0 1.019535 0
|
| 189 |
+
H H155 1 0.14318673 0.29597574 0.38420999 1 0.091964 0 0.10874 0.074754 0 1.019484 0
|
| 190 |
+
H H156 1 0.47997254 0.88432669 0.60480013 1 0.0807 0 0.098748 0.147545 0 1.006828 0
|
| 191 |
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|
qmof_database/relaxed_structures/qmof-418ae62.cif
ADDED
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|
|
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|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_MnH4C8(N3O)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.81525203
|
| 5 |
+
_cell_length_b 8.56776978
|
| 6 |
+
_cell_length_c 11.39215094
|
| 7 |
+
_cell_angle_alpha 77.87086166
|
| 8 |
+
_cell_angle_beta 72.56138548
|
| 9 |
+
_cell_angle_gamma 66.51592235
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural MnH4C8(N3O)2
|
| 12 |
+
_chemical_formula_sum 'Mn2 H8 C16 N12 O4'
|
| 13 |
+
_cell_volume 578.93020991
|
| 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 |
+
Mn Mn0 1 0.90795878 0.25023516 0.75002201 1 1.56231 4.457994 0.666817 1.013518 4.596162 2.548635 4.404
|
| 35 |
+
Mn Mn1 1 0.09203926 0.74974873 0.24998455 1 1.56211 4.45805 0.66681 1.013488 4.596214 2.548675 4.404
|
| 36 |
+
H H2 1 0.55542857 0.22065771 0.42476379 1 0.465104 0.000649 0.324493 0.335121 0.000495 0.901619 0.0
|
| 37 |
+
H H3 1 0.79909337 0.72121889 0.92501833 1 0.489143 0.000637 0.324361 0.335127 0.000494 0.901134 0.0
|
| 38 |
+
H H4 1 0.44454510 0.77934652 0.57522748 1 0.46539 0.000649 0.324482 0.335054 0.000495 0.90172 0.0
|
| 39 |
+
H H5 1 0.20089200 0.27878021 0.07497322 1 0.489054 0.000638 0.324325 0.335133 0.000495 0.901064 0.0
|
| 40 |
+
H H6 1 0.67128614 0.99896475 0.44751251 1 0.469269 0.000305 0.311698 0.317309 2.2e-05 0.963086 0.0
|
| 41 |
+
H H7 1 0.88150651 0.49956115 0.94759809 1 0.484724 0.000301 0.312113 0.317869 2e-05 0.962452 0.0
|
| 42 |
+
H H8 1 0.32870193 0.00103066 0.55249319 1 0.469374 0.000305 0.311689 0.31727 2.2e-05 0.9633 0.0
|
| 43 |
+
H H9 1 0.11848883 0.50042781 0.05240287 1 0.484795 0.000301 0.312126 0.317913 2e-05 0.962323 0.0
|
| 44 |
+
C C10 1 0.68659789 0.09326455 0.26719966 1 1.386255 0.020163 0.234703 0.567179 0.018896 4.214072 0.016
|
| 45 |
+
C C11 1 0.95220261 0.59389551 0.76732879 1 1.386363 0.019967 0.234827 0.569119 0.018812 4.213774 0.016
|
| 46 |
+
C C12 1 0.31339635 0.90673721 0.73280193 1 1.386529 0.020164 0.23476 0.567265 0.018898 4.213863 0.016
|
| 47 |
+
C C13 1 0.04780142 0.40609221 0.23267677 1 1.386621 0.019975 0.234873 0.569112 0.018824 4.213178 0.016
|
| 48 |
+
C C14 1 0.64314403 0.25039389 0.18442482 1 0.234138 0.013555 -0.060216 -0.32187 0.012056 4.222996 0.007
|
| 49 |
+
C C15 1 0.92192183 0.75090890 0.68447159 1 0.254968 0.013478 -0.060161 -0.322934 0.012036 4.222577 0.007
|
| 50 |
+
C C16 1 0.35687453 0.74961301 0.81557886 1 0.234216 0.013553 -0.060235 -0.321811 0.012054 4.223134 0.007
|
| 51 |
+
C C17 1 0.07810611 0.24906092 0.31553663 1 0.254737 0.01348 -0.06018 -0.32291 0.012038 4.222361 0.007
|
| 52 |
+
C C18 1 0.73221389 0.24581539 0.05748617 1 0.819124 0.027994 0.205186 0.339607 0.021865 4.088132 0.021
|
| 53 |
+
C C19 1 0.96459966 0.74616088 0.55752356 1 0.797695 0.028065 0.205474 0.341061 0.021733 4.085249 0.021
|
| 54 |
+
C C20 1 0.26779121 0.75420434 0.94251977 1 0.819108 0.027985 0.20531 0.339895 0.021856 4.087949 0.021
|
| 55 |
+
C C21 1 0.03544446 0.25379354 0.44248230 1 0.798949 0.028079 0.205633 0.341186 0.021748 4.08497 0.021
|
| 56 |
+
C C22 1 0.51905869 0.41088191 0.22637519 1 0.797854 0.042443 0.186386 0.303356 0.034734 4.108727 0.031
|
| 57 |
+
C C23 1 0.84381034 0.91138290 0.72637303 1 0.77127 0.042496 0.186719 0.303823 0.034764 4.107263 0.031
|
| 58 |
+
C C24 1 0.48095469 0.58913652 0.77362930 1 0.797675 0.042424 0.186386 0.303173 0.034717 4.109038 0.031
|
| 59 |
+
C C25 1 0.15620577 0.08861112 0.27362372 1 0.770916 0.042491 0.186697 0.303903 0.03476 4.106965 0.031
|
| 60 |
+
N N26 1 0.61213687 0.10603602 0.39094217 1 -1.249326 0.010121 -0.57193 -0.652857 0.007042 3.319092 0.006
|
| 61 |
+
N N27 1 0.89035221 0.60658801 0.89107618 1 -1.291121 0.010089 -0.57196 -0.654136 0.007017 3.319825 0.006
|
| 62 |
+
N N28 1 0.38784571 0.89396063 0.60906003 1 -1.249885 0.010121 -0.571933 -0.652819 0.007042 3.319334 0.006
|
| 63 |
+
N N29 1 0.10964053 0.39340352 0.10892661 1 -1.290865 0.010095 -0.572023 -0.654305 0.007022 3.319445 0.006
|
| 64 |
+
N N30 1 0.80507293 0.25178256 0.95005717 1 -1.269674 0.048354 -0.330568 -0.438906 0.03339 3.135548 0.011
|
| 65 |
+
N N31 1 0.99252225 0.75185008 0.45018478 1 -1.24864 0.048036 -0.330388 -0.439723 0.033323 3.13247 0.011
|
| 66 |
+
N N32 1 0.19491538 0.74824223 0.04994250 1 -1.269636 0.048339 -0.330627 -0.439119 0.033393 3.135508 0.011
|
| 67 |
+
N N33 1 0.00745736 0.24815184 0.54983117 1 -1.249472 0.048057 -0.330469 -0.439839 0.033321 3.132376 0.011
|
| 68 |
+
N N34 1 0.41159146 0.54623626 0.26162182 1 -1.252137 0.045672 -0.331733 -0.427948 0.02955 3.0476 0.008
|
| 69 |
+
N N35 1 0.78108795 0.04664358 0.76161687 1 -1.242011 0.045761 -0.332074 -0.428139 0.029645 3.047702 0.008
|
| 70 |
+
N N36 1 0.58838646 0.45377201 0.73838897 1 -1.251951 0.045672 -0.331749 -0.427869 0.029552 3.047455 0.008
|
| 71 |
+
N N37 1 0.21892595 0.95333897 0.23838496 1 -1.242109 0.045747 -0.332114 -0.428268 0.029646 3.047247 0.008
|
| 72 |
+
O O38 1 0.78891142 0.94946633 0.22544229 1 -1.183644 0.061838 -0.301801 -0.527891 0.043914 2.287281 0.03
|
| 73 |
+
O O39 1 0.03511699 0.45012497 0.72559144 1 -1.181542 0.062045 -0.301952 -0.528639 0.043994 2.287511 0.03
|
| 74 |
+
O O40 1 0.21107346 0.05053294 0.77456514 1 -1.183798 0.061854 -0.301883 -0.527998 0.043925 2.287216 0.03
|
| 75 |
+
O O41 1 0.96488387 0.54987161 0.27440444 1 -1.18188 0.06206 -0.301871 -0.528498 0.043991 2.287477 0.03
|
qmof_database/relaxed_structures/qmof-46e6fe6.cif
ADDED
|
@@ -0,0 +1,113 @@
|
|
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|
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|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH14C14(NCl)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.35419386
|
| 5 |
+
_cell_length_b 9.60593760
|
| 6 |
+
_cell_length_c 10.31389265
|
| 7 |
+
_cell_angle_alpha 91.15797699
|
| 8 |
+
_cell_angle_beta 102.42131927
|
| 9 |
+
_cell_angle_gamma 94.61511846
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH14C14(NCl)2
|
| 12 |
+
_chemical_formula_sum 'Cd2 H28 C28 N4 Cl4'
|
| 13 |
+
_cell_volume 708.72466705
|
| 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 0.26311756 0.07563189 0.02706064 1 0 0.947751 0 1.958011 0 0 0.776009 0 2.424393 0 0 0.822821 0 2.383499 0 0 0.598577 0.742868 0 2.452313 0
|
| 49 |
+
Cd Cd1 1 0.73688431 0.92436913 0.97294160 1 0 0.947737 0 1.957983 0 0 0.775987 0 2.424356 0 0 0.822797 0 2.383466 0 0 0.598553 0.74284 0 2.452284 0
|
| 50 |
+
H H2 1 0.29033462 0.63741128 0.04349532 1 0 0.114883 0 0.995804 0 0 0.121827 0 1.061938 0 0 0.125287 0 1.06082 0 0 0.094593 0.11909 0 1.063325 0
|
| 51 |
+
H H3 1 0.70966082 0.36259492 0.95650216 1 0 0.114922 0 0.995751 0 0 0.121877 0 1.06187 0 0 0.125335 0 1.060753 0 0 0.094605 0.119139 0 1.063257 0
|
| 52 |
+
H H4 1 0.10604796 0.66732098 0.81760668 1 0 0.101255 0 0.956068 0 0 0.110162 0 1.020402 0 0 0.112959 0 1.018413 0 0 0.104419 0.106972 0 1.023785 0
|
| 53 |
+
H H5 1 0.89393928 0.33267258 0.18239214 1 0 0.101345 0 0.955967 0 0 0.110252 0 1.020277 0 0 0.113051 0 1.018286 0 0 0.104455 0.107065 0 1.023656 0
|
| 54 |
+
H H6 1 0.97751033 0.45185676 0.66983029 1 0 0.100614 0 0.949497 0 0 0.11444 0 1.002187 0 0 0.117471 0 1.001533 0 0 0.110362 0.112316 0 1.002414 0
|
| 55 |
+
H H7 1 0.02247978 0.54813787 0.33017190 1 0 0.100544 0 0.949549 0 0 0.114375 0 1.002246 0 0 0.117399 0 1.001604 0 0 0.11033 0.112256 0 1.002464 0
|
| 56 |
+
H H8 1 0.03325807 0.21611433 0.76470900 1 0 0.079698 0 0.96622 0 0 0.085364 0 1.036139 0 0 0.087892 0 1.033967 0 0 0.107379 0.082508 0 1.039307 0
|
| 57 |
+
H H9 1 0.96674620 0.78388255 0.23529254 1 0 0.079663 0 0.966244 0 0 0.085326 0 1.036164 0 0 0.087855 0 1.033993 0 0 0.10738 0.082479 0 1.039325 0
|
| 58 |
+
H H10 1 0.53974430 0.48088474 0.34073755 1 0 0.128035 0 0.955859 0 0 0.148848 0 1.011446 0 0 0.150558 0 1.012038 0 0 0.099924 0.147882 0 1.010536 0
|
| 59 |
+
H H11 1 0.46025858 0.51911214 0.65926281 1 0 0.128021 0 0.955833 0 0 0.148848 0 1.011413 0 0 0.150557 0 1.012004 0 0 0.099922 0.147883 0 1.010502 0
|
| 60 |
+
H H12 1 0.33905777 0.57010561 0.27300108 1 0 0.123107 0 0.959168 0 0 0.142584 0 1.02527 0 0 0.143613 0 1.02619 0 0 0.098573 0.141613 0 1.02522 0
|
| 61 |
+
H H13 1 0.66094091 0.42989120 0.72700250 1 0 0.123101 0 0.95916 0 0 0.142574 0 1.02528 0 0 0.14359 0 1.026215 0 0 0.098578 0.141613 0 1.02522 0
|
| 62 |
+
H H14 1 0.53141486 0.58417179 0.19784955 1 0 0.130424 0 0.959219 0 0 0.149781 0 1.022045 0 0 0.15086 0 1.023414 0 0 0.095841 0.147832 0 1.02345 0
|
| 63 |
+
H H15 1 0.46858721 0.41583132 0.80215471 1 0 0.130393 0 0.959283 0 0 0.149765 0 1.022104 0 0 0.150846 0 1.02347 0 0 0.095838 0.147804 0 1.023543 0
|
| 64 |
+
H H16 1 0.46525498 0.19544329 0.64330187 1 0 0.089987 0 0.983413 0 0 0.100976 0 1.045677 0 0 0.103577 0 1.044715 0 0 0.085929 0.099287 0 1.046419 0
|
| 65 |
+
H H17 1 0.53474520 0.80455457 0.35670197 1 0 0.08996 0 0.983523 0 0 0.100905 0 1.045858 0 0 0.103509 0 1.044886 0 0 0.085866 0.099218 0 1.046589 0
|
| 66 |
+
H H18 1 0.76291015 0.09205025 0.65562629 1 0 0.085335 0 0.988545 0 0 0.091298 0 1.061617 0 0 0.093988 0 1.06049 0 0 0.083417 0.089001 0 1.063001 0
|
| 67 |
+
H H19 1 0.23709154 0.90794870 0.34437296 1 0 0.085312 0 0.988545 0 0 0.091262 0 1.061621 0 0 0.09395 0 1.060498 0 0 0.083414 0.088974 0 1.06299 0
|
| 68 |
+
H H20 1 0.89010917 0.06858688 0.44842192 1 0 0.08439 0 0.959245 0 0 0.09734 0 1.017605 0 0 0.0998 0 1.016671 0 0 0.094397 0.09554 0 1.018267 0
|
| 69 |
+
H H21 1 0.10989262 0.93141313 0.55157737 1 0 0.084452 0 0.959368 0 0 0.097404 0 1.017707 0 0 0.099862 0 1.016774 0 0 0.09443 0.095605 0 1.01837 0
|
| 70 |
+
H H22 1 0.70739079 0.14286152 0.23483740 1 0 0.095815 0 0.998556 0 0 0.101225 0 1.072507 0 0 0.104141 0 1.070694 0 0 0.084256 0.098924 0 1.074301 0
|
| 71 |
+
H H23 1 0.29261511 0.85713752 0.76515767 1 0 0.095789 0 0.998546 0 0 0.10122 0 1.072458 0 0 0.104136 0 1.070644 0 0 0.08423 0.09892 0 1.074253 0
|
| 72 |
+
H H24 1 0.18953016 0.27489007 0.52449303 1 0 0.10552 0 0.948847 0 0 0.129457 0 1.007012 0 0 0.130586 0 1.007114 0 0 0.090638 0.128758 0 1.006618 0
|
| 73 |
+
H H25 1 0.81047165 0.72510994 0.47550433 1 0 0.105524 0 0.948826 0 0 0.129464 0 1.006982 0 0 0.130595 0 1.007083 0 0 0.090641 0.128764 0 1.006592 0
|
| 74 |
+
H H26 1 0.12968267 0.25753317 0.34822883 1 0 0.111177 0 0.976916 0 0 0.129592 0 1.044933 0 0 0.130718 0 1.045335 0 0 0.082218 0.128464 0 1.045115 0
|
| 75 |
+
H H27 1 0.87031892 0.74246475 0.65176941 1 0 0.111204 0 0.976906 0 0 0.129613 0 1.044924 0 0 0.13074 0 1.045325 0 0 0.082231 0.128485 0 1.045105 0
|
| 76 |
+
H H28 1 0.25122172 0.41443764 0.42825652 1 0 0.09194 0 0.965405 0 0 0.114762 0 1.0293 0 0 0.115878 0 1.028955 0 0 0.083905 0.113989 0 1.029323 0
|
| 77 |
+
H H29 1 0.74877858 0.58556130 0.57174252 1 0 0.091915 0 0.965439 0 0 0.114733 0 1.029335 0 0 0.115848 0 1.028993 0 0 0.083891 0.113962 0 1.029358 0
|
| 78 |
+
C C30 1 0.25974168 0.40997498 0.02441712 1 0 0.143464 0 3.740711 0 0 0.144872 0 3.979503 0 0 0.148917 0 4.000727 0 0 0.116324 0.142446 0 3.964749 0
|
| 79 |
+
C C31 1 0.74026150 0.59002503 0.97558433 1 0 0.143502 0 3.740687 0 0 0.144838 0 3.979561 0 0 0.148893 0 4.000775 0 0 0.116305 0.14242 0 3.964795 0
|
| 80 |
+
C C32 1 0.23217123 0.54519920 0.98032312 1 0 -0.125739 0 3.665101 0 0 -0.144966 0 3.908995 0 0 -0.151334 0 3.930716 0 0 -0.078294 -0.140613 0 3.893814 0
|
| 81 |
+
C C33 1 0.76782788 0.45480181 0.01967578 1 0 -0.125791 0 3.665024 0 0 -0.145009 0 3.908932 0 0 -0.151379 0 3.930651 0 0 -0.078305 -0.140658 0 3.893748 0
|
| 82 |
+
C C34 1 0.12904523 0.56226004 0.85211868 1 0 0.006111 0 3.680094 0 0 -0.012529 0 3.929706 0 0 -0.009725 0 3.94818 0 0 -0.063559 -0.013595 0 3.917496 0
|
| 83 |
+
C C35 1 0.87095086 0.43773883 0.14788358 1 0 0.005938 0 3.680033 0 0 -0.012665 0 3.929601 0 0 -0.009861 0 3.948072 0 0 -0.063564 -0.013733 0 3.917396 0
|
| 84 |
+
C C36 1 0.05700303 0.44404956 0.77116886 1 0 -0.112166 0 3.713711 0 0 -0.123803 0 3.961462 0 0 -0.129617 0 3.981627 0 0 -0.07735 -0.120014 0 3.94737 0
|
| 85 |
+
C C37 1 0.94299626 0.55595353 0.22883303 1 0 -0.112062 0 3.713736 0 0 -0.123726 0 3.961512 0 0 -0.129535 0 3.981678 0 0 -0.07735 -0.11994 0 3.947422 0
|
| 86 |
+
C C38 1 0.08826757 0.31258370 0.82247263 1 0 0.136273 0 3.701782 0 0 0.105239 0 3.953905 0 0 0.11179 0 3.97139 0 0 0.053285 0.101044 0 3.943262 0
|
| 87 |
+
C C39 1 0.91173293 0.68741733 0.17752649 1 0 0.136384 0 3.701749 0 0 0.105349 0 3.953872 0 0 0.111902 0 3.971354 0 0 0.05332 0.101145 0 3.943231 0
|
| 88 |
+
C C40 1 0.37000733 0.38582891 0.16037081 1 0 0.299033 0 3.655596 0 0 0.290388 0 3.910733 0 0 0.303775 0 3.924118 0 0 0.161158 0.280661 0 3.901802 0
|
| 89 |
+
C C41 1 0.62999624 0.61417525 0.83963371 1 0 0.299184 0 3.65555 0 0 0.290549 0 3.910707 0 0 0.303931 0 3.924088 0 0 0.161211 0.280821 0 3.901777 0
|
| 90 |
+
C C42 1 0.44999848 0.51119647 0.24853464 1 0 -0.393155 0 3.709354 0 0 -0.472948 0 3.942231 0 0 -0.477491 0 3.94967 0 0 -0.240709 -0.469092 0 3.938154 0
|
| 91 |
+
C C43 1 0.55000488 0.48880560 0.75147077 1 0 -0.393145 0 3.709485 0 0 -0.47297 0 3.942378 0 0 -0.477498 0 3.949825 0 0 -0.240724 -0.469124 0 3.938287 0
|
| 92 |
+
C C44 1 0.49243998 0.22293075 0.32026100 1 0 0.146134 0 3.793198 0 0 0.146447 0 4.032594 0 0 0.150346 0 4.057104 0 0 0.077423 0.143891 0 4.016321 0
|
| 93 |
+
C C45 1 0.50755755 0.77706817 0.67973566 1 0 0.146044 0 3.793198 0 0 0.146367 0 4.032623 0 0 0.150264 0 4.057134 0 0 0.077347 0.143812 0 4.016349 0
|
| 94 |
+
C C46 1 0.42068566 0.23920034 0.43565487 1 0 0.059259 0 3.723804 0 0 0.085474 0 3.954148 0 0 0.083807 0 3.97904 0 0 -0.014768 0.086362 0 3.937803 0
|
| 95 |
+
C C47 1 0.57931595 0.76079759 0.56434144 1 0 0.059344 0 3.723817 0 0 0.085513 0 3.95421 0 0 0.083846 0 3.979101 0 0 -0.014787 0.086402 0 3.937864 0
|
| 96 |
+
C C48 1 0.52243808 0.19057806 0.55435102 1 0 -0.12234 0 3.763399 0 0 -0.138345 0 4.003342 0 0 -0.141275 0 4.026608 0 0 -0.100615 -0.137078 0 3.988282 0
|
| 97 |
+
C C49 1 0.47756122 0.80942503 0.44564990 1 0 -0.122272 0 3.763586 0 0 -0.138243 0 4.003537 0 0 -0.141173 0 4.026804 0 0 -0.100475 -0.136974 0 3.98848 0
|
| 98 |
+
C C50 1 0.69111418 0.13150517 0.56162747 1 0 -0.080146 0 3.791843 0 0 -0.097312 0 4.046897 0 0 -0.099986 0 4.070298 0 0 -0.103879 -0.094738 0 4.030908 0
|
| 99 |
+
C C51 1 0.30888960 0.86850110 0.43837520 1 0 -0.08004 0 3.791873 0 0 -0.097176 0 4.046899 0 0 -0.09985 0 4.070297 0 0 -0.103873 -0.094604 0 4.030919 0
|
| 100 |
+
C C52 1 0.76027000 0.11677224 0.44657991 1 0 -0.061605 0 3.788822 0 0 -0.075021 0 4.039298 0 0 -0.077038 0 4.061946 0 0 -0.097541 -0.073361 0 4.023174 0
|
| 101 |
+
C C53 1 0.23973071 0.88323088 0.55341929 1 0 -0.061788 0 3.789071 0 0 -0.075211 0 4.039553 0 0 -0.077227 0 4.062198 0 0 -0.097597 -0.073552 0 4.023433 0
|
| 102 |
+
C C54 1 0.65904137 0.15953525 0.32610421 1 0 -0.154205 0 3.762392 0 0 -0.176126 0 4.017373 0 0 -0.180165 0 4.039595 0 0 -0.104496 -0.173323 0 4.002116 0
|
| 103 |
+
C C55 1 0.34095724 0.84046055 0.67389351 1 0 -0.154087 0 3.762418 0 0 -0.176008 0 4.017403 0 0 -0.180045 0 4.039622 0 0 -0.104437 -0.173207 0 4.002148 0
|
| 104 |
+
C C56 1 0.23802983 0.29976617 0.43354012 1 0 -0.322996 0 3.734552 0 0 -0.405224 0 3.968414 0 0 -0.406817 0 3.978395 0 0 -0.244918 -0.403601 0 3.961235 0
|
| 105 |
+
C C57 1 0.76197317 0.70023177 0.56645737 1 0 -0.323036 0 3.734496 0 0 -0.40525 0 3.96837 0 0 -0.406843 0 3.978351 0 0 -0.244924 -0.403625 0 3.961192 0
|
| 106 |
+
N N58 1 0.18644658 0.29662911 0.94544838 1 0 -0.334485 0 3.28425 0 0 -0.265366 0 3.538618 0 0 -0.283502 0 3.559316 0 0 -0.322797 -0.25282 0 3.524356 0
|
| 107 |
+
N N59 1 0.81355102 0.70337082 0.05455317 1 0 -0.334536 0 3.284219 0 0 -0.265377 0 3.538592 0 0 -0.283517 0 3.559284 0 0 -0.322792 -0.252835 0 3.524333 0
|
| 108 |
+
N N60 1 0.39418892 0.25865003 0.19318922 1 0 -0.3667 0 3.192604 0 0 -0.301127 0 3.449596 0 0 -0.322109 0 3.468033 0 0 -0.307078 -0.286377 0 3.437375 0
|
| 109 |
+
N N61 1 0.60581576 0.74135105 0.80681055 1 0 -0.366864 0 3.192564 0 0 -0.301266 0 3.449521 0 0 -0.322246 0 3.467959 0 0 -0.307104 -0.286514 0 3.4373 0
|
| 110 |
+
Cl Cl62 1 0.99362898 0.04755697 0.16580255 1 0 -0.554897 0 1.016086 0 0 -0.488793 0 1.303553 0 0 -0.506599 0 1.281804 0 0 -0.279153 -0.474847 0 1.319824 0
|
| 111 |
+
Cl Cl63 1 0.00637720 0.95244518 0.83419651 1 0 -0.554907 0 1.016041 0 0 -0.488813 0 1.303516 0 0 -0.50662 0 1.281767 0 0 -0.279164 -0.474863 0 1.319785 0
|
| 112 |
+
Cl Cl64 1 0.45177010 0.87129106 0.10705874 1 0 -0.551769 0 1.010967 0 0 -0.484514 0 1.294929 0 0 -0.503115 0 1.27545 0 0 -0.287452 -0.469981 0 1.309166 0
|
| 113 |
+
Cl Cl65 1 0.54823448 0.12870897 0.89294196 1 0 -0.551751 0 1.010911 0 0 -0.484517 0 1.294892 0 0 -0.503119 0 1.275415 0 0 -0.287461 -0.469982 0 1.309132 0
|
qmof_database/relaxed_structures/qmof-4db285d.cif
ADDED
|
@@ -0,0 +1,167 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH24C35N(O2F)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.84121675
|
| 5 |
+
_cell_length_b 14.16495931
|
| 6 |
+
_cell_length_c 15.21513560
|
| 7 |
+
_cell_angle_alpha 90.19880070
|
| 8 |
+
_cell_angle_beta 92.77178742
|
| 9 |
+
_cell_angle_gamma 91.72694779
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH24C35N(O2F)2
|
| 12 |
+
_chemical_formula_sum 'Zn2 H48 C70 N2 O8 F4'
|
| 13 |
+
_cell_volume 2332.69631429
|
| 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 0.48367381 0.39764771 0.49586827 1 1.293407 0 0.683855 0.850737 0 2.361348 0
|
| 35 |
+
Zn Zn1 1 0.49063443 0.60443179 0.50168788 1 1.309568 0 0.675544 0.843809 0 2.35056 0
|
| 36 |
+
H H2 1 0.35598203 0.58762213 0.77488092 1 0.076038 0 0.104595 0.115921 0 1.009433 0
|
| 37 |
+
H H3 1 0.10738238 0.64371173 0.56073455 1 0.064854 0 0.099925 0.050687 0 0.970694 0
|
| 38 |
+
H H4 1 0.88315870 0.60630242 0.41233604 1 0.020626 0 0.099539 0.112468 0 0.992248 0
|
| 39 |
+
H H5 1 0.89081502 0.63809397 0.57780646 1 0.065924 0 0.097599 0.113131 0 0.987849 0
|
| 40 |
+
H H6 1 0.87438107 0.48849688 0.37155286 1 0.054246 0 0.102897 0.121728 0 0.981619 0
|
| 41 |
+
H H7 1 0.90953674 0.54308485 0.65163534 1 0.070257 0 0.105369 0.12838 0 0.961479 0
|
| 42 |
+
H H8 1 0.09092447 0.34711055 0.49643633 1 0.113297 0 0.100634 0.13564 0 1.021568 0
|
| 43 |
+
H H9 1 0.08919996 0.38694311 0.60662263 1 0.118077 0 0.107206 0.14383 0 0.958267 0
|
| 44 |
+
H H10 1 0.52298387 0.34768117 0.06124884 1 0.076767 0 0.102242 0.106585 0 1.019938 0
|
| 45 |
+
H H11 1 0.55880100 0.64911936 0.05743966 1 0.079491 0 0.101354 0.105858 0 1.011602 0
|
| 46 |
+
H H12 1 0.38631238 0.68183971 0.31483930 1 0.138645 0 0.104649 0.11424 0 1.045663 0
|
| 47 |
+
H H13 1 0.65984231 0.40051420 0.77569090 1 0.098937 0 0.105151 0.115607 0 0.999622 0
|
| 48 |
+
H H14 1 0.19462063 0.65451104 0.22129541 1 0.095795 0 0.100492 0.096303 0 1.023998 0
|
| 49 |
+
H H15 1 0.99850610 0.72924582 0.26057619 1 0.037515 0 0.100597 0.096578 0 1.005192 0
|
| 50 |
+
H H16 1 0.99639104 0.82928928 0.39584981 1 0.052595 0 0.096501 0.091318 0 1.021228 0
|
| 51 |
+
H H17 1 0.18876800 0.85762282 0.48756766 1 0.031702 0 0.098302 0.09555 0 1.004636 0
|
| 52 |
+
H H18 1 0.15905877 0.12847640 0.51835293 1 0.061684 0 0.098966 0.096745 0 1.001831 0
|
| 53 |
+
H H19 1 0.96712546 0.14434755 0.42571190 1 0.054167 0 0.095198 0.089279 0 1.008409 0
|
| 54 |
+
H H20 1 0.96832663 0.24017965 0.28858445 1 0.072483 0 0.100468 0.095857 0 1.010136 0
|
| 55 |
+
H H21 1 0.16277018 0.32440047 0.24838862 1 0.068222 0 0.102762 0.100205 0 0.987103 0
|
| 56 |
+
H H22 1 0.35465914 0.30815574 0.33977963 1 0.131604 0 0.104858 0.117822 0 1.064181 0
|
| 57 |
+
H H23 1 0.71522249 0.36491285 0.30774027 1 0.072033 0 0.09913 0.101456 0 1.01429 0
|
| 58 |
+
H H24 1 0.36886601 0.94492365 0.41538072 1 0.099255 0 0.11304 0.122857 0 1.012374 0
|
| 59 |
+
H H25 1 0.76388294 0.20463166 0.35814143 1 0.054451 0 0.094486 0.089862 0 1.027024 0
|
| 60 |
+
H H26 1 0.62845853 0.06632226 0.30925223 1 0.055749 0 0.090014 0.082282 0 1.040609 0
|
| 61 |
+
H H27 1 0.44345217 0.09209733 0.20928497 1 0.03331 0 0.096038 0.090598 0 1.004803 0
|
| 62 |
+
H H28 1 0.39662179 0.25329066 0.15740054 1 0.046693 0 0.099556 0.097312 0 0.999811 0
|
| 63 |
+
H H29 1 0.45729362 0.75937532 0.15076655 1 0.072257 0 0.101248 0.103145 0 1.00411 0
|
| 64 |
+
H H30 1 0.53244662 0.91564678 0.20930251 1 0.039866 0 0.097102 0.093377 0 1.010175 0
|
| 65 |
+
H H31 1 0.71096197 0.92632390 0.31917452 1 0.044866 0 0.091361 0.083233 0 1.029123 0
|
| 66 |
+
H H32 1 0.81453428 0.77923576 0.36800345 1 0.050306 0 0.091634 0.081308 0 1.041637 0
|
| 67 |
+
H H33 1 0.74164263 0.62432041 0.30661246 1 0.038195 0 0.098172 0.094539 0 1.030767 0
|
| 68 |
+
H H34 1 0.26872531 0.47678149 0.02277968 1 0.070321 0 0.100369 0.102186 0 1.001479 0
|
| 69 |
+
H H35 1 0.32183968 0.04870552 0.48492876 1 0.044993 0 0.107077 0.109622 0 1.042666 0
|
| 70 |
+
H H36 1 0.09719331 0.55878580 0.08928538 1 0.069673 0 0.09836 0.091265 0 1.009538 0
|
| 71 |
+
H H37 1 0.06077977 0.72804838 0.05528800 1 0.048951 0 0.098467 0.094433 0 0.998182 0
|
| 72 |
+
H H38 1 0.19645637 0.81359834 0.95231037 1 0.075976 0 0.097913 0.092448 0 0.997829 0
|
| 73 |
+
H H39 1 0.36650468 0.73030265 0.88399414 1 0.035285 0 0.099786 0.099649 0 0.999451 0
|
| 74 |
+
H H40 1 0.78240653 0.51460822 0.02303483 1 0.068911 0 0.099502 0.100822 0 1.002863 0
|
| 75 |
+
H H41 1 0.94389918 0.42660938 0.10605900 1 0.051768 0 0.097203 0.090226 0 1.009371 0
|
| 76 |
+
H H42 1 0.96096948 0.25330385 0.08301371 1 0.062839 0 0.097549 0.091688 0 1.003708 0
|
| 77 |
+
H H43 1 0.81817146 0.16991801 0.97313742 1 0.052183 0 0.098191 0.092424 0 0.998154 0
|
| 78 |
+
H H44 1 0.65629020 0.25835627 0.89013092 1 0.06001 0 0.099735 0.09934 0 1.000202 0
|
| 79 |
+
H H45 1 0.65616490 0.74718259 0.57955825 1 0.135222 0 0.126752 0.103544 0 0.986352 0
|
| 80 |
+
H H46 1 0.67338350 0.26760013 0.53271643 1 0.133993 0 0.122017 0.099841 0 1.014855 0
|
| 81 |
+
H H47 1 0.68171973 0.92148870 0.59962515 1 0.095281 0 0.113676 0.121902 0 0.98756 0
|
| 82 |
+
H H48 1 0.71182290 0.09599733 0.54559075 1 0.066326 0 0.111819 0.119438 0 0.989638 0
|
| 83 |
+
H H49 1 0.09741509 0.60036448 0.40716600 1 0.094068 0 0.09572 0.044604 0 1.039511 0
|
| 84 |
+
C C50 1 0.51169619 0.50370324 0.33065045 1 1.569279 0 0.216171 0.591919 0 4.167718 0
|
| 85 |
+
C C51 1 0.60595916 0.44405433 0.90453175 1 -0.048004 0 -0.004898 0.028136 0 3.974955 0
|
| 86 |
+
C C52 1 0.42593818 0.54843627 0.81203268 1 0.024305 0 -0.083198 -0.145873 0 3.946982 0
|
| 87 |
+
C C53 1 0.59596303 0.44158643 0.81246266 1 0.012416 0 -0.084798 -0.149592 0 3.954269 0
|
| 88 |
+
C C54 1 0.50813215 0.49488813 0.76637305 1 0.028285 0 -0.016749 -0.00949 0 3.996367 0
|
| 89 |
+
C C55 1 0.52046372 0.49674537 0.95081394 1 0.015131 0 -0.002325 -0.022021 0 3.912374 0
|
| 90 |
+
C C56 1 0.43125701 0.90486702 0.45774993 1 -0.04133 0 -0.077768 -0.21807 0 3.927791 0
|
| 91 |
+
C C57 1 0.40357742 0.09418897 0.49530077 1 0.060462 0 -0.080408 -0.21404 0 3.922595 0
|
| 92 |
+
C C58 1 0.25218824 0.49951680 0.50618646 1 1.615461 0 0.222098 0.602261 0 4.11925 0
|
| 93 |
+
C C59 1 0.41486451 0.80691207 0.45588149 1 0.499782 0 0.140074 0.238237 0 3.935247 0
|
| 94 |
+
C C60 1 0.39019396 0.19026260 0.47919302 1 0.482758 0 0.139498 0.239037 0 3.938488 0
|
| 95 |
+
C C61 1 0.91712805 0.40218354 0.53170641 1 1.003455 0 0.198459 0.50187 0 3.804643 0
|
| 96 |
+
C C62 1 0.59171954 0.79489060 0.54684789 1 0.467938 0 0.05736 0.107842 0 3.918022 0
|
| 97 |
+
C C63 1 0.59805594 0.21559736 0.52105282 1 0.452879 0 0.061189 0.118976 0 3.898616 0
|
| 98 |
+
C C64 1 0.60673722 0.89261092 0.55637083 1 -0.012732 0 -0.081561 -0.183475 0 3.945325 0
|
| 99 |
+
C C65 1 0.61839383 0.11931369 0.53017431 1 0.011577 0 -0.080598 -0.179606 0 3.939424 0
|
| 100 |
+
C C66 1 0.52270313 0.95089851 0.51138231 1 0.011826 0 0.01411 0.116373 0 3.98311 0
|
| 101 |
+
C C67 1 0.51826383 0.05524128 0.51543137 1 -0.067646 0 0.011753 0.108317 0 3.991593 0
|
| 102 |
+
C C68 1 0.50138407 0.49505140 0.66793079 1 1.542074 0 0.214508 0.601267 0 4.161128 0
|
| 103 |
+
C C69 1 0.72766039 0.50674581 0.51030894 1 1.590548 0 0.218477 0.604092 0 4.116504 0
|
| 104 |
+
C C70 1 0.05536900 0.53173729 0.42345866 1 0.488234 0 0.021574 0.196891 0 3.794304 0
|
| 105 |
+
C C71 1 0.07195493 0.57328809 0.57901508 1 0.463696 0 0.027551 0.208009 0 3.784592 0
|
| 106 |
+
C C72 1 0.52615460 0.41501082 0.09622291 1 -0.108038 0 -0.088998 -0.188255 0 3.961444 0
|
| 107 |
+
C C73 1 0.91453180 0.53432869 0.42449762 1 -0.01459 0 -0.161493 -0.260284 0 3.865176 0
|
| 108 |
+
C C74 1 0.93078145 0.56829522 0.58569197 1 -0.014464 0 -0.164289 -0.262295 0 3.869434 0
|
| 109 |
+
C C75 1 0.05790411 0.40257634 0.53873818 1 -0.067684 0 -0.174321 -0.347828 0 3.878662 0
|
| 110 |
+
C C76 1 0.11143888 0.49926333 0.51260681 1 0.020887 0 -0.022934 -0.084693 0 3.811406 0
|
| 111 |
+
C C77 1 0.86919747 0.50191462 0.51460660 1 0.044532 0 -0.0212 -0.085637 0 3.801436 0
|
| 112 |
+
C C78 1 0.30079903 0.77243537 0.40637640 1 -0.062798 0 -0.006059 0.036761 0 3.975801 0
|
| 113 |
+
C C79 1 0.30089209 0.71386518 0.33215613 1 -0.029888 0 -0.078556 -0.089719 0 3.914112 0
|
| 114 |
+
C C80 1 0.19262555 0.69878804 0.27991751 1 -0.04196 0 -0.085325 -0.072038 0 3.985017 0
|
| 115 |
+
C C81 1 0.08292492 0.74062619 0.30175549 1 -0.042019 0 -0.089583 -0.083723 0 4.011752 0
|
| 116 |
+
C C82 1 0.08135835 0.79673316 0.37741990 1 -0.038195 0 -0.100192 -0.100156 0 4.059208 0
|
| 117 |
+
C C83 1 0.54661283 0.58382641 0.09418752 1 -0.011077 0 -0.090644 -0.19144 0 3.964535 0
|
| 118 |
+
C C84 1 0.18967105 0.81289401 0.42903812 1 -0.038159 0 -0.093221 -0.132801 0 4.004443 0
|
| 119 |
+
C C85 1 0.27143418 0.21610032 0.43483300 1 -0.060473 0 -0.00966 0.03118 0 3.979058 0
|
| 120 |
+
C C86 1 0.16065432 0.17044975 0.45837668 1 -0.069029 0 -0.09434 -0.133861 0 3.997947 0
|
| 121 |
+
C C87 1 0.05254033 0.17923774 0.40619736 1 -0.03505 0 -0.097945 -0.09039 0 4.060354 0
|
| 122 |
+
C C88 1 0.05296938 0.23347684 0.32957151 1 -0.028007 0 -0.089685 -0.083283 0 4.013034 0
|
| 123 |
+
C C89 1 0.16181596 0.28032709 0.30700599 1 -0.057846 0 -0.086918 -0.067703 0 4.013647 0
|
| 124 |
+
C C90 1 0.27035420 0.27211467 0.35905344 1 0.018802 0 -0.082554 -0.105512 0 3.925044 0
|
| 125 |
+
C C91 1 0.55258112 0.32054183 0.22859521 1 0.001928 0 -0.001698 0.084787 0 3.973947 0
|
| 126 |
+
C C92 1 0.65577553 0.30520749 0.28569353 1 -0.05651 0 -0.086269 -0.109445 0 3.942993 0
|
| 127 |
+
C C93 1 0.68299694 0.21453225 0.31411733 1 -0.004037 0 -0.099234 -0.088864 0 4.042438 0
|
| 128 |
+
C C94 1 0.53501038 0.41480797 0.18811798 1 0.070329 0 0.004629 0.076176 0 3.952211 0
|
| 129 |
+
C C95 1 0.60715485 0.13726087 0.28681893 1 -0.082746 0 -0.105772 -0.103029 0 4.053343 0
|
| 130 |
+
C C96 1 0.50392515 0.15162234 0.23063750 1 -0.047593 0 -0.101114 -0.091176 0 4.059623 0
|
| 131 |
+
C C97 1 0.47750842 0.24240220 0.20127377 1 -0.017225 0 -0.091902 -0.132385 0 3.985324 0
|
| 132 |
+
C C98 1 0.59381392 0.68074214 0.22546490 1 -0.005033 0 -0.006015 0.074638 0 3.987369 0
|
| 133 |
+
C C99 1 0.53652735 0.76386503 0.19784213 1 -0.027985 0 -0.091648 -0.135525 0 3.978671 0
|
| 134 |
+
C C100 1 0.57825096 0.85180594 0.23141120 1 -0.049819 0 -0.100636 -0.090137 0 4.048319 0
|
| 135 |
+
C C101 1 0.67809017 0.85794153 0.29280010 1 -0.047993 0 -0.103976 -0.100243 0 4.056597 0
|
| 136 |
+
C C102 1 0.73683099 0.77560858 0.31974427 1 -0.052952 0 -0.103359 -0.095605 0 4.051186 0
|
| 137 |
+
C C103 1 0.69579868 0.68835976 0.28585014 1 -0.033038 0 -0.088692 -0.103053 0 3.970242 0
|
| 138 |
+
C C104 1 0.33008419 0.59791281 0.94884260 1 0.01275 0 -0.005804 0.077065 0 3.993527 0
|
| 139 |
+
C C105 1 0.55641889 0.58728271 0.18624377 1 -0.033817 0 0.002164 0.070452 0 3.952605 0
|
| 140 |
+
C C106 1 0.25349953 0.55081372 0.00757366 1 -0.08171 0 -0.08878 -0.124165 0 3.965731 0
|
| 141 |
+
C C107 1 0.15711316 0.59715110 0.04516491 1 -0.077217 0 -0.095013 -0.084047 0 4.044402 0
|
| 142 |
+
C C108 1 0.13612566 0.69187844 0.02577854 1 -0.024941 0 -0.099035 -0.099117 0 4.046609 0
|
| 143 |
+
C C109 1 0.21207861 0.73965130 0.96792548 1 -0.114327 0 -0.098922 -0.089119 0 4.060122 0
|
| 144 |
+
C C110 1 0.30765388 0.69292597 0.92948845 1 -0.007453 0 -0.093248 -0.137169 0 3.984686 0
|
| 145 |
+
C C111 1 0.70698631 0.39249355 0.95145164 1 -0.05101 0 -0.008084 0.070177 0 3.999917 0
|
| 146 |
+
C C112 1 0.79017043 0.43898786 0.01199714 1 -0.060074 0 -0.089646 -0.122644 0 3.972797 0
|
| 147 |
+
C C113 1 0.88102585 0.38942549 0.05863309 1 -0.062572 0 -0.096254 -0.083261 0 4.042731 0
|
| 148 |
+
C C114 1 0.89106924 0.29232133 0.04551323 1 -0.004129 0 -0.098551 -0.093712 0 4.040897 0
|
| 149 |
+
C C115 1 0.81090846 0.24569702 0.98397482 1 -0.095634 0 -0.096819 -0.08503 0 4.053643 0
|
| 150 |
+
C C116 1 0.54049617 0.50221277 0.23472315 1 -0.044508 0 -0.016134 -0.137643 0 3.847918 0
|
| 151 |
+
C C117 1 0.72007288 0.29541352 0.93706855 1 -0.022245 0 -0.094021 -0.137561 0 3.985551 0
|
| 152 |
+
C C118 1 0.52780572 0.49876621 0.04821496 1 -0.100454 0 -0.003202 0.09621 0 4.06246 0
|
| 153 |
+
C C119 1 0.42832293 0.54773274 0.90407820 1 -0.057211 0 -0.005541 0.026595 0 3.979594 0
|
| 154 |
+
N N120 1 0.49699362 0.75178958 0.49961564 1 -1.232459 0 -0.302882 -0.236182 0 3.418532 0
|
| 155 |
+
N N121 1 0.48813653 0.25114335 0.49422161 1 -1.193782 0 -0.30576 -0.244188 0 3.419015 0
|
| 156 |
+
O O122 1 0.46742969 0.42799802 0.36296810 1 -1.17252 0 -0.304873 -0.540564 0 2.410096 0
|
| 157 |
+
O O123 1 0.52644340 0.58137324 0.37295542 1 -1.171124 0 -0.306416 -0.545161 0 2.433307 0
|
| 158 |
+
O O124 1 0.30432878 0.42154858 0.51858849 1 -1.161659 0 -0.303992 -0.522512 0 2.363457 0
|
| 159 |
+
O O125 1 0.30305141 0.57794643 0.48661257 1 -1.177792 0 -0.311857 -0.555386 0 2.381526 0
|
| 160 |
+
O O126 1 0.52431849 0.41818483 0.62941979 1 -1.165895 0 -0.321032 -0.550014 0 2.298437 0
|
| 161 |
+
O O127 1 0.47288828 0.57290230 0.63147730 1 -1.165037 0 -0.323779 -0.556564 0 2.323875 0
|
| 162 |
+
O O128 1 0.66816790 0.43293164 0.48377400 1 -1.172061 0 -0.313179 -0.555666 0 2.40973 0
|
| 163 |
+
O O129 1 0.68270563 0.58583260 0.52851984 1 -1.174381 0 -0.314235 -0.546063 0 2.296516 0
|
| 164 |
+
F F130 1 0.08887896 0.46907487 0.35610659 1 -0.635979 0 -0.1433 -0.197864 0 1.262157 0
|
| 165 |
+
F F131 1 0.12916560 0.55445985 0.66292200 1 -0.628042 0 -0.149012 -0.204572 0 1.218093 0
|
| 166 |
+
F F132 1 0.87549368 0.33911529 0.46508746 1 -0.636262 0 -0.118508 -0.21335 0 1.323699 0
|
| 167 |
+
F F133 1 0.86817973 0.36545863 0.60844288 1 -0.629802 0 -0.135825 -0.226147 0 1.231848 0
|
qmof_database/relaxed_structures/qmof-4f44989.cif
ADDED
|
@@ -0,0 +1,164 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH24C26N2O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.99924140
|
| 5 |
+
_cell_length_b 11.15133453
|
| 6 |
+
_cell_length_c 16.83500000
|
| 7 |
+
_cell_angle_alpha 104.44622376
|
| 8 |
+
_cell_angle_beta 90.00000000
|
| 9 |
+
_cell_angle_gamma 108.29043506
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH24C26N2O5
|
| 12 |
+
_chemical_formula_sum 'Cd2 H48 C52 N4 O10'
|
| 13 |
+
_cell_volume 1203.76690284
|
| 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 |
+
Cd Cd0 1 0.74602510 0.99977493 0.25020617 1 0 1.113336 0 1.639836 0 0 0.919104 0 2.078537 0 0 0.976861 0 2.028595 0 1.269375 0 0.768087 0.878204 0 2.112527 0
|
| 50 |
+
Cd Cd1 1 0.25395572 0.00021927 0.74978735 1 0 1.113278 0 1.639804 0 0 0.919039 0 2.078507 0 0 0.976799 0 2.028568 0 1.268779 0 0.768033 0.878134 0 2.112499 0
|
| 51 |
+
H H2 1 0.30648511 0.03522143 0.21572164 1 0 0.440436 0 0.838191 0 0 0.413228 0 0.894192 0 0 0.423773 0 0.878549 0 0.648843 0 0.296693 0.405661 0 0.905433 0
|
| 52 |
+
H H3 1 0.27154224 0.96423439 0.28457733 1 0 0.440125 0 0.838115 0 0 0.413522 0 0.89311 0 0 0.423972 0 0.877583 0 0.636271 0 0.297393 0.406046 0 0.904204 0
|
| 53 |
+
H H4 1 0.69348447 0.96478744 0.78428440 1 0 0.44031 0 0.838359 0 0 0.413132 0 0.894309 0 0 0.423675 0 0.878668 0 0.649551 0 0.296639 0.405566 0 0.905546 0
|
| 54 |
+
H H5 1 0.72842478 0.03576078 0.71542110 1 0 0.440147 0 0.838017 0 0 0.413526 0 0.893055 0 0 0.423981 0 0.877518 0 0.636448 0 0.297363 0.40605 0 0.904151 0
|
| 55 |
+
H H6 1 0.20112891 0.17236203 0.05591745 1 0 0.10556 0 0.938147 0 0 0.120583 0 0.99619 0 0 0.122306 0 0.99577 0 0.046119 0 0.097263 0.119472 0 0.996444 0
|
| 56 |
+
H H7 1 0.02610411 0.82736689 0.44511866 1 0 0.106204 0 0.937308 0 0 0.121334 0 0.995499 0 0 0.123007 0 0.995101 0 0.088344 0 0.097335 0.120171 0 0.995796 0
|
| 57 |
+
H H8 1 0.79894462 0.82769188 0.94411088 1 0 0.105677 0 0.937816 0 0 0.120591 0 0.995966 0 0 0.122301 0 0.995542 0 0.084458 0 0.097277 0.119482 0 0.996219 0
|
| 58 |
+
H H9 1 0.97389271 0.17261359 0.55485656 1 0 0.106132 0 0.937331 0 0 0.121194 0 0.995514 0 0 0.122853 0 0.995122 0 0.088092 0 0.097306 0.120035 0 0.995806 0
|
| 59 |
+
H H10 1 0.96344804 0.17832134 0.02220367 1 0 0.110138 0 0.914869 0 0 0.12657 0 0.967815 0 0 0.129296 0 0.966035 0 0.046089 0 0.099527 0.124656 0 0.969126 0
|
| 60 |
+
H H11 1 0.78145270 0.82037684 0.47808474 1 0 0.110322 0 0.91473 0 0 0.126868 0 0.967802 0 0 0.129607 0 0.96592 0 0.041337 0 0.099803 0.124968 0 0.969133 0
|
| 61 |
+
H H12 1 0.03662702 0.82170418 0.97780037 1 0 0.110253 0 0.914842 0 0 0.126756 0 0.967595 0 0 0.129491 0 0.965783 0 0.045923 0 0.099652 0.124834 0 0.968917 0
|
| 62 |
+
H H13 1 0.21856240 0.17961735 0.52190818 1 0 0.11018 0 0.914741 0 0 0.12672 0 0.967762 0 0 0.129457 0 0.965872 0 0.041471 0 0.099764 0.12482 0 0.969094 0
|
| 63 |
+
H H14 1 0.34010477 0.33835655 0.20857954 1 0 0.090723 0 0.98331 0 0 0.101727 0 1.045812 0 0 0.104299 0 1.045248 0 0.072254 0 0.096869 0.099887 0 1.046313 0
|
| 64 |
+
H H15 1 0.00198676 0.66228173 0.29224687 1 0 0.090802 0 0.98218 0 0 0.101872 0 1.044671 0 0 0.10449 0 1.044042 0 0.083376 0 0.096858 0.099936 0 1.045239 0
|
| 65 |
+
H H16 1 0.65986965 0.66169344 0.79146002 1 0 0.090728 0 0.983007 0 0 0.101675 0 1.045587 0 0 0.10425 0 1.045025 0 0.072789 0 0.096761 0.099832 0 1.046089 0
|
| 66 |
+
H H17 1 0.99800104 0.33770071 0.70774174 1 0 0.09076 0 0.982579 0 0 0.101807 0 1.045068 0 0 0.104425 0 1.044442 0 0.083192 0 0.096819 0.09988 0 1.045628 0
|
| 67 |
+
H H18 1 0.44579725 0.57505823 0.27944258 1 0 0.082868 0 0.989094 0 0 0.091816 0 1.053875 0 0 0.093445 0 1.055171 0 0.115642 0 0.094611 0.09065 0 1.053022 0
|
| 68 |
+
H H19 1 0.87288059 0.42561529 0.22093941 1 0 0.08361 0 0.989351 0 0 0.092289 0 1.054418 0 0 0.093894 0 1.05578 0 0.07585 0 0.094342 0.091054 0 1.053683 0
|
| 69 |
+
H H20 1 0.55414096 0.42499078 0.72059742 1 0 0.082691 0 0.989243 0 0 0.091903 0 1.05378 0 0 0.093532 0 1.055076 0 0.115685 0 0.094585 0.090732 0 1.05292 0
|
| 70 |
+
H H21 1 0.12707386 0.57436618 0.77906092 1 0 0.083455 0 0.989274 0 0 0.092252 0 1.054258 0 0 0.093856 0 1.055623 0 0.075559 0 0.094285 0.091013 0 1.053521 0
|
| 71 |
+
H H22 1 0.30966830 0.72351252 0.22591959 1 0 0.094619 0 0.948404 0 0 0.106109 0 1.008038 0 0 0.108992 0 1.006312 0 0.095615 0 0.10205 0.103996 0 1.009408 0
|
| 72 |
+
H H23 1 0.58818226 0.27608328 0.27365348 1 0 0.094838 0 0.947801 0 0 0.106399 0 1.007474 0 0 0.109283 0 1.005736 0 0.089902 0 0.101976 0.104326 0 1.008808 0
|
| 73 |
+
H H24 1 0.69031314 0.27652866 0.77409239 1 0 0.094375 0 0.948491 0 0 0.105835 0 1.008197 0 0 0.108731 0 1.006472 0 0.096128 0 0.101867 0.103719 0 1.00957 0
|
| 74 |
+
H H25 1 0.41177214 0.72389525 0.72633983 1 0 0.094879 0 0.947725 0 0 0.106397 0 1.007409 0 0 0.109279 0 1.005682 0 0.089828 0 0.102006 0.104327 0 1.008737 0
|
| 75 |
+
H H26 1 0.06752820 0.63222184 0.10115779 1 0 0.075119 0 0.977795 0 0 0.087485 0 1.038234 0 0 0.089586 0 1.037859 0 0.05754 0 0.095029 0.085967 0 1.038611 0
|
| 76 |
+
H H27 1 0.43522629 0.36607304 0.39816407 1 0 0.074793 0 0.976941 0 0 0.087585 0 1.036907 0 0 0.089771 0 1.036439 0 0.066535 0 0.095145 0.085989 0 1.03739 0
|
| 77 |
+
H H28 1 0.93252342 0.36779682 0.89883859 1 0 0.075182 0 0.9775 0 0 0.087493 0 1.038036 0 0 0.08959 0 1.037658 0 0.057693 0 0.095019 0.085988 0 1.038408 0
|
| 78 |
+
H H29 1 0.56472142 0.63390353 0.60183366 1 0 0.074791 0 0.977148 0 0 0.087582 0 1.03709 0 0 0.089787 0 1.036595 0 0.066896 0 0.095154 0.085987 0 1.037575 0
|
| 79 |
+
H H30 1 0.95695609 0.39408222 0.03158312 1 0 0.079476 0 0.982502 0 0 0.090525 0 1.049526 0 0 0.092825 0 1.049 0 0.040677 0 0.093216 0.088891 0 1.049956 0
|
| 80 |
+
H H31 1 0.56078802 0.60404333 0.46816100 1 0 0.080344 0 0.984486 0 0 0.09102 0 1.051817 0 0 0.093314 0 1.051309 0 0.022217 0 0.09339 0.089402 0 1.052228 0
|
| 81 |
+
H H32 1 0.04312337 0.60595211 0.96841049 1 0 0.079821 0 0.982461 0 0 0.090731 0 1.049572 0 0 0.093027 0 1.049037 0 0.039718 0 0.09331 0.089103 0 1.050005 0
|
| 82 |
+
H H33 1 0.43920838 0.39594205 0.53182928 1 0 0.08037 0 0.98432 0 0 0.091086 0 1.051602 0 0 0.093382 0 1.0511 0 0.022175 0 0.09339 0.089474 0 1.051998 0
|
| 83 |
+
H H34 1 0.51755448 0.87728301 0.06651892 1 0 0.088966 0 0.917409 0 0 0.09978 0 0.97367 0 0 0.102673 0 0.971036 0 0.108788 0 0.122976 0.097715 0 0.975501 0
|
| 84 |
+
H H35 1 0.64032219 0.12276013 0.43389135 1 0 0.089299 0 0.917937 0 0 0.099957 0 0.974411 0 0 0.102876 0 0.971755 0 0.110568 0 0.123145 0.097794 0 0.97638 0
|
| 85 |
+
H H36 1 0.48248025 0.12271901 0.93347351 1 0 0.089011 0 0.9174 0 0 0.099831 0 0.97366 0 0 0.102722 0 0.971029 0 0.108723 0 0.122957 0.097765 0 0.975492 0
|
| 86 |
+
H H37 1 0.35966276 0.87718806 0.56609634 1 0 0.089337 0 0.918414 0 0 0.100011 0 0.974839 0 0 0.102924 0 0.972189 0 0.110152 0 0.123167 0.097855 0 0.976802 0
|
| 87 |
+
H H38 1 0.39526026 0.66407795 0.96172575 1 0 0.107173 0 0.950659 0 0 0.120389 0 1.005967 0 0 0.123479 0 1.004864 0 0.072624 0 0.111959 0.118025 0 1.007142 0
|
| 88 |
+
H H39 1 0.73120047 0.33609440 0.53845640 1 0 0.10695 0 0.951271 0 0 0.120208 0 1.006527 0 0 0.123356 0 1.005317 0 0.075884 0 0.112088 0.117892 0 1.007602 0
|
| 89 |
+
H H40 1 0.60479538 0.33592016 0.03826663 1 0 0.107175 0 0.950634 0 0 0.120331 0 1.006 0 0 0.123447 0 1.00486 0 0.072352 0 0.111866 0.117965 0 1.007171 0
|
| 90 |
+
H H41 1 0.26882877 0.66385379 0.46152061 1 0 0.106812 0 0.950827 0 0 0.120113 0 1.00608 0 0 0.12323 0 1.004918 0 0.075954 0 0.111994 0.117809 0 1.007137 0
|
| 91 |
+
H H42 1 0.71235298 0.51356609 0.11387873 1 0 0.102122 0 0.972951 0 0 0.112214 0 1.035798 0 0 0.114798 0 1.035608 0 0.090233 0 0.108024 0.110241 0 1.03627 0
|
| 92 |
+
H H43 1 0.19941636 0.48600426 0.38637738 1 0 0.101838 0 0.972013 0 0 0.111187 0 1.036178 0 0 0.113798 0 1.035876 0 0.106895 0 0.107431 0.109378 0 1.036373 0
|
| 93 |
+
H H44 1 0.28765223 0.48643691 0.88613346 1 0 0.102094 0 0.97295 0 0 0.112187 0 1.035819 0 0 0.114771 0 1.035629 0 0.090377 0 0.108053 0.110243 0 1.036258 0
|
| 94 |
+
H H45 1 0.80058359 0.51399679 0.61361133 1 0 0.101725 0 0.972496 0 0 0.111149 0 1.036542 0 0 0.113737 0 1.036297 0 0.107098 0 0.107439 0.109339 0 1.036735 0
|
| 95 |
+
H H46 1 0.83082324 0.73523342 0.20831203 1 0 0.080888 0 0.975014 0 0 0.08746 0 1.042164 0 0 0.089491 0 1.040918 0 0.147212 0 0.115398 0.085962 0 1.043025 0
|
| 96 |
+
H H47 1 0.09622695 0.26413528 0.29215490 1 0 0.08098 0 0.974992 0 0 0.087313 0 1.042376 0 0 0.089368 0 1.041074 0 0.125896 0 0.115581 0.085755 0 1.043415 0
|
| 97 |
+
H H48 1 0.16917055 0.26476958 0.79170314 1 0 0.080848 0 0.974875 0 0 0.087531 0 1.041949 0 0 0.089562 0 1.040704 0 0.147362 0 0.115409 0.08603 0 1.042808 0
|
| 98 |
+
H H49 1 0.90374521 0.73585304 0.70783349 1 0 0.080678 0 0.974767 0 0 0.087162 0 1.041999 0 0 0.089215 0 1.040718 0 0.126329 0 0.115442 0.085606 0 1.043009 0
|
| 99 |
+
C C50 1 0.97047958 0.12874391 0.13827547 1 0 0.687244 0 3.881582 0 0 0.646009 0 4.178183 0 0 0.678759 0 4.173091 0 1.562555 0 0.191157 0.623834 0 4.180615 0
|
| 100 |
+
C C51 1 0.83977649 0.87060227 0.36226912 1 0 0.686317 0 3.879594 0 0 0.644927 0 4.176584 0 0 0.677573 0 4.17152 0 1.566792 0 0.189643 0.622968 0 4.178693 0
|
| 101 |
+
C C52 1 0.02953482 0.87126888 0.86172231 1 0 0.687388 0 3.881919 0 0 0.646245 0 4.178275 0 0 0.678982 0 4.173187 0 1.562129 0 0.191221 0.624068 0 4.180712 0
|
| 102 |
+
C C53 1 0.16019746 0.12937822 0.63771857 1 0 0.686111 0 3.880129 0 0 0.644681 0 4.1771 0 0 0.677323 0 4.172034 0 1.566545 0 0.189526 0.62272 0 4.179211 0
|
| 103 |
+
C C54 1 0.07063750 0.20315900 0.07603181 1 0 -0.295342 0 3.685663 0 0 -0.338728 0 3.925738 0 0 -0.344043 0 3.932897 0 -0.022794 0 -0.16309 -0.335111 0 3.920801 0
|
| 104 |
+
C C55 1 0.86500198 0.79612356 0.42454265 1 0 -0.296 0 3.685115 0 0 -0.339897 0 3.926101 0 0 -0.345048 0 3.932959 0 -0.031773 0 -0.163196 -0.336221 0 3.921147 0
|
| 105 |
+
C C56 1 0.92942775 0.79688120 0.92397584 1 0 -0.295954 0 3.685975 0 0 -0.3392 0 3.926 0 0 -0.344469 0 3.933064 0 -0.061481 0 -0.163349 -0.335576 0 3.921077 0
|
| 106 |
+
C C57 1 0.13498998 0.20385008 0.57544746 1 0 -0.295618 0 3.685258 0 0 -0.33927 0 3.925855 0 0 -0.344394 0 3.932686 0 -0.031626 0 -0.162994 -0.335601 0 3.920911 0
|
| 107 |
+
C C58 1 0.13833271 0.34883430 0.11597951 1 0 0.118774 0 3.749256 0 0 0.139975 0 3.984859 0 0 0.141017 0 4.00928 0 -0.02486 0 -0.010112 0.139223 0 3.968356 0
|
| 108 |
+
C C59 1 0.78836124 0.65053342 0.38434173 1 0 0.117952 0 3.750821 0 0 0.139377 0 3.986227 0 0 0.140357 0 4.010679 0 -0.02563 0 -0.010789 0.138544 0 3.969768 0
|
| 109 |
+
C C60 1 0.86169878 0.65120982 0.88404602 1 0 0.118975 0 3.74916 0 0 0.139972 0 3.984937 0 0 0.140997 0 4.009355 0 -0.024635 0 -0.010116 0.13922 0 3.968433 0
|
| 110 |
+
C C61 1 0.21160023 0.34943923 0.61565476 1 0 0.117879 0 3.751106 0 0 0.139268 0 3.9864 0 0 0.140245 0 4.010853 0 -0.027184 0 -0.01091 0.138437 0 3.969941 0
|
| 111 |
+
C C62 1 0.27719889 0.40229879 0.18570240 1 0 -0.138899 0 3.73105 0 0 -0.157745 0 3.975645 0 0 -0.162136 0 3.99818 0 -0.017721 0 -0.099685 -0.154673 0 3.960325 0
|
| 112 |
+
C C63 1 0.87503913 0.59774826 0.31478812 1 0 -0.13717 0 3.730167 0 0 -0.155833 0 3.974078 0 0 -0.160244 0 3.996634 0 -0.103983 0 -0.098768 -0.152788 0 3.958731 0
|
| 113 |
+
C C64 1 0.72278582 0.59773750 0.81433431 1 0 -0.138521 0 3.730215 0 0 -0.157269 0 3.974908 0 0 -0.161667 0 3.997455 0 -0.01772 0 -0.099323 -0.154197 0 3.959585 0
|
| 114 |
+
C C65 1 0.12492218 0.40221265 0.68520465 1 0 -0.137417 0 3.730728 0 0 -0.156073 0 3.974622 0 0 -0.160475 0 3.997151 0 -0.102408 0 -0.098889 -0.153039 0 3.959273 0
|
| 115 |
+
C C66 1 0.33650705 0.53547205 0.22569347 1 0 -0.061641 0 3.772275 0 0 -0.071014 0 4.016281 0 0 -0.071867 0 4.03833 0 -0.091535 0 -0.092733 -0.070273 0 4.001174 0
|
| 116 |
+
C C67 1 0.80228450 0.46466212 0.27452276 1 0 -0.064215 0 3.775816 0 0 -0.073523 0 4.020033 0 0 -0.0744 0 4.042162 0 -0.097991 0 -0.09333 -0.0727 0 4.004875 0
|
| 117 |
+
C C68 1 0.66345766 0.46456423 0.77433433 1 0 -0.061734 0 3.772752 0 0 -0.071355 0 4.016714 0 0 -0.072209 0 4.038775 0 -0.091443 0 -0.092746 -0.070601 0 4.001589 0
|
| 118 |
+
C C69 1 0.19768690 0.53530467 0.72546563 1 0 -0.063679 0 3.774974 0 0 -0.073064 0 4.019097 0 0 -0.073934 0 4.041226 0 -0.097227 0 -0.093066 -0.072235 0 4.003943 0
|
| 119 |
+
C C70 1 0.26043980 0.61891910 0.19575075 1 0 -0.078475 0 3.77335 0 0 -0.09229 0 4.018154 0 0 -0.094623 0 4.039009 0 -0.137522 0 -0.095033 -0.09062 0 4.003878 0
|
| 120 |
+
C C71 1 0.64271475 0.38061209 0.30403735 1 0 -0.078104 0 3.775528 0 0 -0.092056 0 4.020317 0 0 -0.094411 0 4.041247 0 -0.023947 0 -0.095068 -0.090414 0 4.005931 0
|
| 121 |
+
C C72 1 0.73954883 0.38112501 0.80426467 1 0 -0.078124 0 3.773601 0 0 -0.091871 0 4.018354 0 0 -0.094222 0 4.039232 0 -0.137532 0 -0.095019 -0.090203 0 4.004079 0
|
| 122 |
+
C C73 1 0.35725676 0.61936351 0.69595071 1 0 -0.07834 0 3.775933 0 0 -0.092296 0 4.020845 0 0 -0.094645 0 4.041748 0 -0.024199 0 -0.095073 -0.090652 0 4.006459 0
|
| 123 |
+
C C74 1 0.12536565 0.56741234 0.12549661 1 0 -0.079662 0 3.810839 0 0 -0.090794 0 4.060219 0 0 -0.092142 0 4.082344 0 -0.058602 0 -0.098258 -0.089676 0 4.044998 0
|
| 124 |
+
C C75 1 0.55800161 0.43143757 0.37414506 1 0 -0.077959 0 3.811762 0 0 -0.088979 0 4.060327 0 0 -0.090399 0 4.082433 0 -0.137352 0 -0.097768 -0.087923 0 4.045205 0
|
| 125 |
+
C C76 1 0.87465670 0.43262493 0.87450521 1 0 -0.080057 0 3.810645 0 0 -0.091167 0 4.060067 0 0 -0.092509 0 4.08219 0 -0.058366 0 -0.098313 -0.090065 0 4.044864 0
|
| 126 |
+
C C77 1 0.44197638 0.56855956 0.62585725 1 0 -0.077727 0 3.812275 0 0 -0.08876 0 4.060795 0 0 -0.090188 0 4.0829 0 -0.136926 0 -0.097835 -0.087711 0 4.04568 0
|
| 127 |
+
C C78 1 0.06336635 0.43343445 0.08633783 1 0 -0.146124 0 3.755675 0 0 -0.166858 0 4.006889 0 0 -0.170349 0 4.028323 0 -0.055845 0 -0.10253 -0.164438 0 3.99238 0
|
| 128 |
+
C C79 1 0.62879864 0.56531757 0.41356982 1 0 -0.148374 0 3.759726 0 0 -0.169207 0 4.01101 0 0 -0.172705 0 4.032492 0 0.012701 0 -0.102916 -0.166696 0 3.996487 0
|
| 129 |
+
C C80 1 0.93668461 0.56660575 0.91367517 1 0 -0.146333 0 3.755569 0 0 -0.166923 0 4.006843 0 0 -0.170402 0 4.028268 0 -0.056061 0 -0.102536 -0.164515 0 3.992351 0
|
| 130 |
+
C C81 1 0.37119123 0.43467760 0.58643574 1 0 -0.148569 0 3.759224 0 0 -0.16947 0 4.010624 0 0 -0.172982 0 4.032124 0 0.012088 0 -0.102902 -0.166957 0 3.9961 0
|
| 131 |
+
C C82 1 0.55730398 0.79330542 0.07384649 1 0 0.126754 0 3.71822 0 0 0.094196 0 3.974627 0 0 0.101049 0 3.993162 0 0.464751 0 0.050805 0.089672 0 3.962028 0
|
| 132 |
+
C C83 1 0.76417056 0.20660655 0.42649756 1 0 0.126338 0 3.719197 0 0 0.093804 0 3.97562 0 0 0.100646 0 3.994197 0 0.460679 0 0.050381 0.089238 0 3.963056 0
|
| 133 |
+
C C84 1 0.44272597 0.20669563 0.92615350 1 0 0.126789 0 3.717908 0 0 0.094178 0 3.974319 0 0 0.10103 0 3.992857 0 0.466167 0 0.050879 0.089654 0 3.96172 0
|
| 134 |
+
C C85 1 0.23586124 0.79338960 0.57348915 1 0 0.126553 0 3.719791 0 0 0.093959 0 3.97624 0 0 0.100797 0 3.994809 0 0.461581 0 0.050404 0.089388 0 3.963692 0
|
| 135 |
+
C C86 1 0.48874542 0.67289456 0.01590854 1 0 -0.144923 0 3.69364 0 0 -0.164032 0 3.944245 0 0 -0.171064 0 3.964977 0 0.009948 0 -0.073267 -0.159466 0 3.930425 0
|
| 136 |
+
C C87 1 0.81592272 0.32713683 0.48431209 1 0 -0.144799 0 3.694525 0 0 -0.163509 0 3.945277 0 0 -0.170539 0 3.965951 0 0.006032 0 -0.073415 -0.158969 0 3.931673 0
|
| 137 |
+
C C88 1 0.51130789 0.32710746 0.98409102 1 0 -0.144922 0 3.693578 0 0 -0.163892 0 3.944204 0 0 -0.17094 0 3.964926 0 0.008368 0 -0.073167 -0.159319 0 3.930377 0
|
| 138 |
+
C C89 1 0.18409050 0.67285932 0.51568947 1 0 -0.144888 0 3.69345 0 0 -0.163574 0 3.944154 0 0 -0.170589 0 3.964846 0 0.005703 0 -0.073417 -0.159041 0 3.930544 0
|
| 139 |
+
C C90 1 0.53889115 0.56597928 0.02861174 1 0 0.09862 0 3.741704 0 0 0.110024 0 3.969171 0 0 0.113908 0 3.990755 0 -0.03636 0 0.018676 0.107618 0 3.95429 0
|
| 140 |
+
C C91 1 0.97303409 0.43390136 0.47150913 1 0 0.09797 0 3.74173 0 0 0.108784 0 3.970846 0 0 0.112544 0 3.992779 0 -0.003147 0 0.018242 0.106327 0 3.956074 0
|
| 141 |
+
C C92 1 0.46112293 0.43401002 0.97139522 1 0 0.098792 0 3.741556 0 0 0.109966 0 3.969237 0 0 0.113847 0 3.99083 0 0.000144 0 0.018595 0.107555 0 3.954374 0
|
| 142 |
+
C C93 1 0.02692547 0.56607032 0.52849254 1 0 0.098082 0 3.741728 0 0 0.108877 0 3.970843 0 0 0.112676 0 3.992658 0 -0.038382 0 0.018334 0.106424 0 3.956061 0
|
| 143 |
+
C C94 1 0.66573755 0.59016404 0.09902698 1 0 -0.143702 0 3.706622 0 0 -0.163006 0 3.953626 0 0 -0.170187 0 3.975125 0 -0.018555 0 -0.075601 -0.158295 0 3.939295 0
|
| 144 |
+
C C95 1 0.07600126 0.40946210 0.40120747 1 0 -0.142103 0 3.704049 0 0 -0.160984 0 3.951986 0 0 -0.168139 0 3.973466 0 0.00344 0 -0.074894 -0.156389 0 3.937721 0
|
| 145 |
+
C C96 1 0.33428289 0.40983799 0.90097852 1 0 -0.143789 0 3.706148 0 0 -0.163043 0 3.95329 0 0 -0.170221 0 3.974783 0 -0.01939 0 -0.075643 -0.158355 0 3.938949 0
|
| 146 |
+
C C97 1 0.92396381 0.59049489 0.59877455 1 0 -0.141664 0 3.704686 0 0 -0.160639 0 3.952545 0 0 -0.167791 0 3.974015 0 0.003567 0 -0.074748 -0.156045 0 3.938277 0
|
| 147 |
+
C C98 1 0.73178408 0.71401168 0.15316160 1 0 0.134315 0 3.706762 0 0 0.10401 0 3.95658 0 0 0.111356 0 3.974619 0 0.481816 0 0.050711 0.099191 0 3.944339 0
|
| 148 |
+
C C99 1 0.01827181 0.28550679 0.34721603 1 0 0.133555 0 3.707292 0 0 0.103676 0 3.956835 0 0 0.111029 0 3.974897 0 0.478299 0 0.050597 0.098813 0 3.94486 0
|
| 149 |
+
C C100 1 0.26822580 0.28598349 0.84684871 1 0 0.13436 0 3.706489 0 0 0.103904 0 3.956384 0 0 0.111249 0 3.974422 0 0.481186 0 0.050702 0.099088 0 3.944147 0
|
| 150 |
+
C C101 1 0.98173497 0.71447077 0.65275573 1 0 0.133644 0 3.706851 0 0 0.103743 0 3.956274 0 0 0.11108 0 3.974356 0 0.47781 0 0.050726 0.098895 0 3.94429 0
|
| 151 |
+
N N102 1 0.67545454 0.81352284 0.14207599 1 0 -0.329556 0 3.279957 0 0 -0.251305 0 3.544109 0 0 -0.271825 0 3.564125 0 -1.236355 0 -0.330305 -0.237332 0 3.530344 0
|
| 152 |
+
N N103 1 0.86221643 0.18615224 0.35831267 1 0 -0.329011 0 3.280001 0 0 -0.25066 0 3.543812 0 0 -0.271228 0 3.563897 0 -1.244011 0 -0.329715 -0.236827 0 3.530148 0
|
| 153 |
+
N N104 1 0.32456301 0.18647624 0.85792546 1 0 -0.329495 0 3.279755 0 0 -0.251192 0 3.543948 0 0 -0.27171 0 3.563959 0 -1.235694 0 -0.330234 -0.237219 0 3.530179 0
|
| 154 |
+
N N105 1 0.13780133 0.81382727 0.64166535 1 0 -0.329142 0 3.280149 0 0 -0.250821 0 3.543943 0 0 -0.271383 0 3.564042 0 -1.243349 0 -0.329689 -0.236992 0 3.530279 0
|
| 155 |
+
O O106 1 0.37663086 0.99978080 0.25008834 1 0 -0.846114 0 1.744395 0 0 -0.791536 0 1.900803 0 0 -0.810469 0 1.867106 0 -1.269248 0 -0.591463 -0.778039 0 1.924502 0
|
| 156 |
+
O O107 1 0.62334109 0.00022710 0.74991576 1 0 -0.845975 0 1.744531 0 0 -0.791392 0 1.900888 0 0 -0.810331 0 1.867192 0 -1.270067 0 -0.591344 -0.777896 0 1.924587 0
|
| 157 |
+
O O108 1 0.78538573 0.11775814 0.14886817 1 0 -0.658592 0 1.887504 0 0 -0.597391 0 2.114213 0 0 -0.626619 0 2.105507 0 -1.171363 0 -0.352004 -0.576724 0 2.119198 0
|
| 158 |
+
O O109 1 0.66595674 0.88201581 0.35169126 1 0 -0.658127 0 1.887567 0 0 -0.59656 0 2.114026 0 0 -0.625778 0 2.105393 0 -1.165703 0 -0.350946 -0.57599 0 2.118902 0
|
| 159 |
+
O O110 1 0.21463243 0.88225074 0.85112480 1 0 -0.658618 0 1.887477 0 0 -0.597444 0 2.114105 0 0 -0.626678 0 2.105406 0 -1.170827 0 -0.352067 -0.576774 0 2.119092 0
|
| 160 |
+
O O111 1 0.33401293 0.11796468 0.64830177 1 0 -0.657952 0 1.887772 0 0 -0.596449 0 2.114296 0 0 -0.625669 0 2.105664 0 -1.166091 0 -0.350965 -0.575878 0 2.119173 0
|
| 161 |
+
O O112 1 0.07609408 0.08659703 0.17908865 1 0 -0.680382 0 1.922305 0 0 -0.622667 0 2.147316 0 0 -0.649278 0 2.136408 0 -1.20075 0 -0.340633 -0.603948 0 2.154215 0
|
| 162 |
+
O O113 1 0.98764774 0.91228811 0.32138391 1 0 -0.680341 0 1.920061 0 0 -0.622929 0 2.145295 0 0 -0.649486 0 2.134384 0 -1.20647 0 -0.34103 -0.604143 0 2.152049 0
|
| 163 |
+
O O114 1 0.92391983 0.91341478 0.82091787 1 0 -0.680236 0 1.922502 0 0 -0.62262 0 2.147497 0 0 -0.649231 0 2.136598 0 -1.201054 0 -0.340537 -0.603902 0 2.154396 0
|
| 164 |
+
O O115 1 0.01232340 0.08769531 0.67860011 1 0 -0.680282 0 1.920134 0 0 -0.622865 0 2.145374 0 0 -0.649424 0 2.134465 0 -1.205942 0 -0.340915 -0.604076 0 2.152128 0
|
qmof_database/relaxed_structures/qmof-51d44f0.cif
ADDED
|
@@ -0,0 +1,159 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_TbCdH7C5SN2O11
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.56989707
|
| 5 |
+
_cell_length_b 10.53036526
|
| 6 |
+
_cell_length_c 13.81398487
|
| 7 |
+
_cell_angle_alpha 90.00009534
|
| 8 |
+
_cell_angle_beta 101.87425811
|
| 9 |
+
_cell_angle_gamma 90.00005211
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural TbCdH7C5SN2O11
|
| 12 |
+
_chemical_formula_sum 'Tb4 Cd4 H28 C20 S4 N8 O44'
|
| 13 |
+
_cell_volume 1219.95527060
|
| 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 0.93244294 0.89553161 0.10891251 1 0 2.348743 0 1.582597 0 0 2.277275 0 1.902694 0 0 2.320909 0 1.863275 0 0 1.526452 2.173512 0 2.06551 0
|
| 49 |
+
Tb Tb1 1 0.06755642 0.39553184 0.39108770 1 0 2.348716 0 1.582645 0 0 2.277238 0 1.902754 0 0 2.320873 0 1.863333 0 0 1.526449 2.17347 0 2.06559 0
|
| 50 |
+
Tb Tb2 1 0.06755700 0.10446936 0.89109219 1 0 2.348733 0 1.582648 0 0 2.277258 0 1.902764 0 0 2.320892 0 1.863343 0 0 1.526433 2.173472 0 2.065619 0
|
| 51 |
+
Tb Tb3 1 0.93244227 0.60446817 0.60890816 1 0 2.348706 0 1.582675 0 0 2.27723 0 1.902793 0 0 2.320866 0 1.863373 0 0 1.526445 2.173443 0 2.065647 0
|
| 52 |
+
Cd Cd4 1 0.62350213 0.48340906 0.13384808 1 0 1.205116 0 1.655759 0 0 1.009921 0 2.105324 0 0 1.064479 0 2.052862 0 0 0.813683 0.969797 0 2.142128 0
|
| 53 |
+
Cd Cd5 1 0.37649974 0.98340897 0.36615110 1 0 1.20516 0 1.655733 0 0 1.009972 0 2.105305 0 0 1.064534 0 2.052841 0 0 0.813705 0.969848 0 2.142112 0
|
| 54 |
+
Cd Cd6 1 0.37649897 0.51658810 0.86615242 1 0 1.205188 0 1.655713 0 0 1.010006 0 2.105267 0 0 1.064564 0 2.052804 0 0 0.813706 0.969881 0 2.142072 0
|
| 55 |
+
Cd Cd7 1 0.62350015 0.01659199 0.63384636 1 0 1.205148 0 1.655729 0 0 1.009965 0 2.105296 0 0 1.064522 0 2.052835 0 0 0.813684 0.969841 0 2.142102 0
|
| 56 |
+
H H8 1 0.62897075 0.25907994 0.33798519 1 0 0.096546 0 0.953524 0 0 0.102297 0 1.020306 0 0 0.10507 0 1.016891 0 0 0.130798 0.100131 0 1.023064 0
|
| 57 |
+
H H9 1 0.37102839 0.75907845 0.16201481 1 0 0.096576 0 0.953487 0 0 0.102349 0 1.02025 0 0 0.105123 0 1.016832 0 0 0.130795 0.100179 0 1.023012 0
|
| 58 |
+
H H10 1 0.37102916 0.74092103 0.66201589 1 0 0.096575 0 0.953513 0 0 0.102319 0 1.020301 0 0 0.105094 0 1.016882 0 0 0.130802 0.100152 0 1.023063 0
|
| 59 |
+
H H11 1 0.62896673 0.24092157 0.83798278 1 0 0.09652 0 0.953469 0 0 0.102299 0 1.020231 0 0 0.105074 0 1.016811 0 0 0.130775 0.100132 0 1.02299 0
|
| 60 |
+
H H12 1 0.99518874 0.89850328 0.33453368 1 0 0.442981 0 0.846439 0 0 0.414162 0 0.905499 0 0 0.424534 0 0.890322 0 0 0.305683 0.406576 0 0.91645 0
|
| 61 |
+
H H13 1 0.00481182 0.39850393 0.16546813 1 0 0.443009 0 0.846402 0 0 0.414195 0 0.905452 0 0 0.424567 0 0.890276 0 0 0.305723 0.406609 0 0.916402 0
|
| 62 |
+
H H14 1 0.00480997 0.10149768 0.66546653 1 0 0.442945 0 0.846487 0 0 0.414124 0 0.90555 0 0 0.424495 0 0.890376 0 0 0.305676 0.406538 0 0.916502 0
|
| 63 |
+
H H15 1 0.99518929 0.60149609 0.83453310 1 0 0.442996 0 0.846417 0 0 0.414172 0 0.905484 0 0 0.424543 0 0.89031 0 0 0.305688 0.406586 0 0.916436 0
|
| 64 |
+
H H16 1 0.80700360 0.91387017 0.30172027 1 0 0.432503 0 0.827217 0 0 0.408342 0 0.893714 0 0 0.416098 0 0.882545 0 0 0.320984 0.402704 0 0.90064 0
|
| 65 |
+
H H17 1 0.19299580 0.41386817 0.19828141 1 0 0.432511 0 0.827211 0 0 0.408352 0 0.893697 0 0 0.416109 0 0.882528 0 0 0.320999 0.402716 0 0.900625 0
|
| 66 |
+
H H18 1 0.19299394 0.08613175 0.69828124 1 0 0.432466 0 0.827214 0 0 0.408301 0 0.89376 0 0 0.416058 0 0.882591 0 0 0.320995 0.402665 0 0.900649 0
|
| 67 |
+
H H19 1 0.80700411 0.58613089 0.80171894 1 0 0.432503 0 0.82722 0 0 0.408345 0 0.893708 0 0 0.416101 0 0.882539 0 0 0.32099 0.402708 0 0.900634 0
|
| 68 |
+
H H20 1 0.01252178 0.63437799 0.16764667 1 0 0.451615 0 0.806503 0 0 0.429915 0 0.866301 0 0 0.439499 0 0.851962 0 0 0.32285 0.422536 0 0.875321 0
|
| 69 |
+
H H21 1 0.98747477 0.13437594 0.33235358 1 0 0.451618 0 0.806454 0 0 0.42992 0 0.866279 0 0 0.439504 0 0.851942 0 0 0.322842 0.422542 0 0.875265 0
|
| 70 |
+
H H22 1 0.98747694 0.36562202 0.83235427 1 0 0.451591 0 0.806522 0 0 0.429886 0 0.866338 0 0 0.439471 0 0.851999 0 0 0.322824 0.422507 0 0.875353 0
|
| 71 |
+
H H23 1 0.01252274 0.86562218 0.66764575 1 0 0.451589 0 0.806552 0 0 0.429886 0 0.866345 0 0 0.43947 0 0.852006 0 0 0.322817 0.422507 0 0.875374 0
|
| 72 |
+
H H24 1 0.05116238 0.68902865 0.27428589 1 0 0.451865 0 0.847908 0 0 0.419334 0 0.913486 0 0 0.42992 0 0.898061 0 0 0.30451 0.411336 0 0.925015 0
|
| 73 |
+
H H25 1 0.94883784 0.18903013 0.22571488 1 0 0.451884 0 0.847884 0 0 0.41935 0 0.913468 0 0 0.429936 0 0.898043 0 0 0.304517 0.411352 0 0.924999 0
|
| 74 |
+
H H26 1 0.94883633 0.31097137 0.72571431 1 0 0.451962 0 0.847754 0 0 0.419328 0 0.913473 0 0 0.429914 0 0.898049 0 0 0.304536 0.411333 0 0.924993 0
|
| 75 |
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H H27 1 0.05116207 0.81096893 0.77428548 1 0 0.4519 0 0.847856 0 0 0.419365 0 0.91344 0 0 0.429951 0 0.898016 0 0 0.304517 0.411368 0 0.92497 0
|
| 76 |
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H H28 1 0.55867092 0.88615758 0.07045404 1 0 0.453399 0 0.82765 0 0 0.426115 0 0.884844 0 0 0.434957 0 0.871974 0 0 0.310584 0.419448 0 0.894408 0
|
| 77 |
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H H29 1 0.44132843 0.38615913 0.42954688 1 0 0.453395 0 0.827665 0 0 0.426103 0 0.884871 0 0 0.434943 0 0.872004 0 0 0.310584 0.419435 0 0.894435 0
|
| 78 |
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H H30 1 0.44132900 0.11384243 0.92954777 1 0 0.453385 0 0.827668 0 0 0.4261 0 0.884859 0 0 0.434945 0 0.871986 0 0 0.310586 0.419432 0 0.894424 0
|
| 79 |
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H H31 1 0.55866908 0.61384279 0.57045173 1 0 0.453361 0 0.827716 0 0 0.426077 0 0.884907 0 0 0.434921 0 0.872034 0 0 0.310585 0.41941 0 0.894471 0
|
| 80 |
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H H32 1 0.62464408 0.02671165 0.08218354 1 0 0.435861 0 0.854142 0 0 0.405711 0 0.918854 0 0 0.415652 0 0.904224 0 0 0.305166 0.398565 0 0.929137 0
|
| 81 |
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H H33 1 0.37535708 0.52671167 0.41781714 1 0 0.435873 0 0.854129 0 0 0.405706 0 0.918872 0 0 0.415647 0 0.904242 0 0 0.305147 0.39856 0 0.929155 0
|
| 82 |
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H H34 1 0.37535822 0.97328837 0.91781856 1 0 0.435876 0 0.854097 0 0 0.405712 0 0.918853 0 0 0.415649 0 0.904229 0 0 0.30515 0.398565 0 0.929138 0
|
| 83 |
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H H35 1 0.62464163 0.47328834 0.58218162 1 0 0.43577 0 0.854163 0 0 0.405608 0 0.918979 0 0 0.415544 0 0.904358 0 0 0.305124 0.398462 0 0.929265 0
|
| 84 |
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C C36 1 0.53283701 0.24194842 0.27470560 1 0 0.266061 0 3.67668 0 0 0.210987 0 3.953852 0 0 0.224893 0 3.966637 0 0 0.143188 0.20151 0 3.94541 0
|
| 85 |
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|
| 86 |
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C C38 1 0.46716528 0.75805064 0.72529433 1 0 0.265975 0 3.676684 0 0 0.210908 0 3.953864 0 0 0.224815 0 3.966645 0 0 0.143179 0.201428 0 3.945428 0
|
| 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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C C45 1 0.62282434 0.76163614 0.37035623 1 0 -0.01658 0 3.767778 0 0 -0.023485 0 4.025054 0 0 -0.02477 0 4.044669 0 0 0.073041 -0.022953 0 4.012839 0
|
| 94 |
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C C46 1 0.62282747 0.73836303 0.87035470 1 0 -0.016584 0 3.767771 0 0 -0.023521 0 4.025069 0 0 -0.024804 0 4.044685 0 0 0.073045 -0.022982 0 4.012847 0
|
| 95 |
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|
| 96 |
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C C48 1 0.21277126 0.05491666 0.14541553 1 0 0.691494 0 3.889923 0 0 0.642323 0 4.186493 0 0 0.679118 0 4.173157 0 0 0.21709 0.617487 0 4.187491 0
|
| 97 |
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C C49 1 0.78722756 0.55491685 0.35458563 1 0 0.691412 0 3.890012 0 0 0.642227 0 4.186649 0 0 0.679022 0 4.173313 0 0 0.217041 0.617394 0 4.187644 0
|
| 98 |
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C C50 1 0.78723103 0.94508145 0.85458513 1 0 0.691415 0 3.890087 0 0 0.642268 0 4.186636 0 0 0.679068 0 4.173302 0 0 0.217064 0.617433 0 4.18763 0
|
| 99 |
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C C51 1 0.21276757 0.44508411 0.64541341 1 0 0.691332 0 3.890087 0 0 0.642196 0 4.186666 0 0 0.678996 0 4.173329 0 0 0.217025 0.617362 0 4.187663 0
|
| 100 |
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C C52 1 0.31693388 0.32320072 0.03288829 1 0 0.690565 0 3.904961 0 0 0.639253 0 4.200891 0 0 0.675813 0 4.188759 0 0 0.2221 0.613584 0 4.20748 0
|
| 101 |
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C C53 1 0.68307013 0.82320108 0.46711240 1 0 0.69049 0 3.904919 0 0 0.63917 0 4.200873 0 0 0.67573 0 4.18874 0 0 0.222053 0.6135 0 4.207472 0
|
| 102 |
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C C54 1 0.68306840 0.67679930 0.96711091 1 0 0.69044 0 3.905067 0 0 0.639117 0 4.201021 0 0 0.675679 0 4.188888 0 0 0.222058 0.613441 0 4.207622 0
|
| 103 |
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C C55 1 0.31693216 0.17680083 0.53288680 1 0 0.690394 0 3.905111 0 0 0.639066 0 4.20106 0 0 0.675625 0 4.188932 0 0 0.222017 0.613407 0 4.207644 0
|
| 104 |
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S S56 1 0.79773149 0.21948751 0.04356881 1 0 1.64727 0 5.74727 0 0 1.520411 0 6.294694 0 0 1.577611 0 6.255442 0 0 0.59268 1.479892 0 6.317263 0
|
| 105 |
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S S57 1 0.20227236 0.71948654 0.45643246 1 0 1.647135 0 5.747595 0 0 1.520264 0 6.295033 0 0 1.57746 0 6.255786 0 0 0.592635 1.479747 0 6.317603 0
|
| 106 |
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S S58 1 0.20227320 0.78051346 0.95643432 1 0 1.647305 0 5.747456 0 0 1.520414 0 6.294895 0 0 1.577597 0 6.255656 0 0 0.592672 1.479895 0 6.317465 0
|
| 107 |
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S S59 1 0.79772634 0.28051538 0.54356485 1 0 1.647299 0 5.747308 0 0 1.520403 0 6.294762 0 0 1.577585 0 6.25552 0 0 0.592663 1.479881 0 6.31734 0
|
| 108 |
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|
| 109 |
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|
| 110 |
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|
| 111 |
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|
| 112 |
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|
| 113 |
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|
| 114 |
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|
| 115 |
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|
| 116 |
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|
| 117 |
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|
| 118 |
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|
| 119 |
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|
| 120 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
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|
| 124 |
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|
| 125 |
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|
| 126 |
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| 127 |
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|
| 128 |
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|
| 129 |
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O O81 1 0.62013241 0.93083931 0.48046547 1 0 -0.656182 0 2.092652 0 0 -0.573358 0 2.356972 0 0 -0.604742 0 2.341562 0 0 -0.324598 -0.551738 0 2.368056 0
|
| 130 |
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O O82 1 0.62013050 0.56916105 0.98046237 1 0 -0.65612 0 2.092724 0 0 -0.573274 0 2.356999 0 0 -0.604657 0 2.341592 0 0 -0.324544 -0.551652 0 2.368081 0
|
| 131 |
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O O83 1 0.37986987 0.06916260 0.51953374 1 0 -0.656141 0 2.09268 0 0 -0.573323 0 2.357 0 0 -0.604706 0 2.341593 0 0 -0.324588 -0.551705 0 2.368078 0
|
| 132 |
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O O84 1 0.62679344 0.18683138 0.01360061 1 0 -0.744039 0 1.939254 0 0 -0.684391 0 2.180865 0 0 -0.70731 0 2.164927 0 0 -0.343867 -0.668936 0 2.192453 0
|
| 133 |
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O O85 1 0.37321155 0.68683060 0.48640148 1 0 -0.744045 0 1.939313 0 0 -0.684392 0 2.180909 0 0 -0.707302 0 2.164977 0 0 -0.3439 -0.66893 0 2.192488 0
|
| 134 |
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O O86 1 0.37321125 0.81316864 0.98640251 1 0 -0.744051 0 1.939326 0 0 -0.684395 0 2.180928 0 0 -0.707287 0 2.164992 0 0 -0.343872 -0.668934 0 2.192506 0
|
| 135 |
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O O87 1 0.62678713 0.31317227 0.51359438 1 0 -0.744088 0 1.939324 0 0 -0.684386 0 2.180864 0 0 -0.707262 0 2.164916 0 0 -0.343875 -0.668926 0 2.192447 0
|
| 136 |
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O O88 1 0.82149331 0.34613940 0.09356624 1 0 -0.745452 0 1.981742 0 0 -0.669624 0 2.23962 0 0 -0.694574 0 2.218245 0 0 -0.35178 -0.65261 0 2.2552 0
|
| 137 |
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O O89 1 0.17851194 0.84613735 0.40643608 1 0 -0.745453 0 1.981896 0 0 -0.669621 0 2.239782 0 0 -0.694564 0 2.218396 0 0 -0.351735 -0.652602 0 2.255353 0
|
| 138 |
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O O90 1 0.17851379 0.65385967 0.90643935 1 0 -0.745496 0 1.981787 0 0 -0.669648 0 2.239654 0 0 -0.694588 0 2.218272 0 0 -0.351729 -0.652625 0 2.255215 0
|
| 139 |
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O O91 1 0.82148437 0.15386171 0.59356165 1 0 -0.745436 0 1.981744 0 0 -0.669595 0 2.239616 0 0 -0.694536 0 2.218235 0 0 -0.351698 -0.652573 0 2.255184 0
|
| 140 |
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O O92 1 0.87655163 0.12251662 0.11838542 1 0 -0.842528 0 2.082983 0 0 -0.779195 0 2.336091 0 0 -0.802665 0 2.319811 0 0 -0.408281 -0.754384 0 2.347877 0
|
| 141 |
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O O93 1 0.12344968 0.62251733 0.38161541 1 0 -0.842476 0 2.083042 0 0 -0.779121 0 2.336137 0 0 -0.802593 0 2.319866 0 0 -0.408257 -0.754313 0 2.347927 0
|
| 142 |
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O O94 1 0.12345187 0.87748244 0.88161683 1 0 -0.842599 0 2.083005 0 0 -0.779241 0 2.336111 0 0 -0.802713 0 2.319842 0 0 -0.40832 -0.754431 0 2.347904 0
|
| 143 |
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O O95 1 0.87654783 0.37748553 0.61838320 1 0 -0.842637 0 2.083007 0 0 -0.779249 0 2.336143 0 0 -0.802721 0 2.319867 0 0 -0.408329 -0.754432 0 2.347926 0
|
| 144 |
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O O96 1 0.87534828 0.22148657 0.95716685 1 0 -0.808035 0 2.041539 0 0 -0.765468 0 2.315165 0 0 -0.786984 0 2.295824 0 0 -0.417238 -0.74097 0 2.330039 0
|
| 145 |
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O O97 1 0.12465594 0.72148463 0.54283355 1 0 -0.807956 0 2.041568 0 0 -0.7654 0 2.315188 0 0 -0.786917 0 2.295846 0 0 -0.417235 -0.7409 0 2.330055 0
|
| 146 |
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O O98 1 0.12465640 0.77851440 0.04283482 1 0 -0.807995 0 2.041572 0 0 -0.765418 0 2.31518 0 0 -0.786937 0 2.295844 0 0 -0.417222 -0.740921 0 2.330044 0
|
| 147 |
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O O99 1 0.87534395 0.27851538 0.45716391 1 0 -0.807992 0 2.041557 0 0 -0.76542 0 2.315181 0 0 -0.78694 0 2.295845 0 0 -0.417227 -0.740922 0 2.330049 0
|
| 148 |
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O O100 1 0.90791560 0.93898137 0.28515726 1 0 -0.865977 0 1.841475 0 0 -0.820643 0 2.020059 0 0 -0.838757 0 1.991272 0 0 -0.599435 -0.799709 0 2.044162 0
|
| 149 |
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O O101 1 0.09208503 0.43898219 0.21484461 1 0 -0.866019 0 1.841452 0 0 -0.820689 0 2.020033 0 0 -0.838803 0 1.991246 0 0 -0.599496 -0.799751 0 2.044139 0
|
| 150 |
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O O102 1 0.09208193 0.06101864 0.71484352 1 0 -0.865916 0 1.841497 0 0 -0.820576 0 2.020114 0 0 -0.83869 0 1.991329 0 0 -0.599461 -0.799638 0 2.044183 0
|
| 151 |
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O O103 1 0.90791488 0.56101972 0.78515575 1 0 -0.866002 0 1.841462 0 0 -0.820656 0 2.02003 0 0 -0.838769 0 1.991244 0 0 -0.59946 -0.799718 0 2.044134 0
|
| 152 |
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O O104 1 0.99911973 0.71097214 0.20486694 1 0 -0.930079 0 1.891421 0 0 -0.897985 0 2.104496 0 0 -0.915127 0 2.071839 0 0 -0.659384 -0.875664 0 2.130994 0
|
| 153 |
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O O105 1 0.00087934 0.21097021 0.29513444 1 0 -0.930089 0 1.891348 0 0 -0.897989 0 2.104457 0 0 -0.91513 0 2.071799 0 0 -0.659375 -0.875667 0 2.130924 0
|
| 154 |
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O O106 1 0.00087898 0.28902788 0.79513327 1 0 -0.930129 0 1.891305 0 0 -0.897949 0 2.104561 0 0 -0.915091 0 2.071905 0 0 -0.659384 -0.875626 0 2.131058 0
|
| 155 |
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O O107 1 0.99911938 0.78902885 0.70486576 1 0 -0.930077 0 1.891423 0 0 -0.897982 0 2.104491 0 0 -0.915123 0 2.071834 0 0 -0.659354 -0.875657 0 2.131 0
|
| 156 |
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O O108 1 0.64867427 0.93840085 0.10423650 1 0 -0.898899 0 1.837611 0 0 -0.862368 0 2.015833 0 0 -0.880148 0 1.987964 0 0 -0.628054 -0.840591 0 2.040291 0
|
| 157 |
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O O109 1 0.35132516 0.43840131 0.39576450 1 0 -0.898901 0 1.837584 0 0 -0.862363 0 2.015817 0 0 -0.880149 0 1.987966 0 0 -0.628051 -0.840602 0 2.040317 0
|
| 158 |
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O O110 1 0.35132446 0.06159916 0.89576661 1 0 -0.898865 0 1.837559 0 0 -0.862321 0 2.0158 0 0 -0.88011 0 1.987948 0 0 -0.628042 -0.840549 0 2.040279 0
|
| 159 |
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O O111 1 0.64867236 0.56159965 0.60423411 1 0 -0.898731 0 1.837594 0 0 -0.862194 0 2.015886 0 0 -0.879987 0 1.988052 0 0 -0.628021 -0.840418 0 2.040353 0
|
qmof_database/relaxed_structures/qmof-5ad132b.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH9C19BrN2O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.93269441
|
| 5 |
+
_cell_length_b 14.23444549
|
| 6 |
+
_cell_length_c 16.51500000
|
| 7 |
+
_cell_angle_alpha 113.88413893
|
| 8 |
+
_cell_angle_beta 90.00000000
|
| 9 |
+
_cell_angle_gamma 90.00000000
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH9C19BrN2O5
|
| 12 |
+
_chemical_formula_sum 'Cd4 H36 C76 Br4 N8 O20'
|
| 13 |
+
_cell_volume 1705.13967784
|
| 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 0.49692069 0.34167278 0.39635993 1 0 1.117941 0 1.687693 0 0 0.915383 0 2.145376 0 0 0.977053 0 2.091044 0 1.268107 0 0.754919 0.871309 0 2.182584 0
|
| 50 |
+
Cd Cd1 1 0.99691852 0.65832768 0.10364102 1 0 1.117928 0 1.687732 0 0 0.915366 0 2.145417 0 0 0.977036 0 2.091085 0 1.26811 0 0.754913 0.871292 0 2.182627 0
|
| 51 |
+
Cd Cd2 1 0.50308127 0.65832845 0.60364128 1 0 1.117923 0 1.68772 0 0 0.915358 0 2.145404 0 0 0.977027 0 2.091072 0 1.268085 0 0.754902 0.871284 0 2.182615 0
|
| 52 |
+
Cd Cd3 1 0.00308092 0.34167201 0.89635966 1 0 1.117936 0 1.687729 0 0 0.915381 0 2.145409 0 0 0.97705 0 2.091076 0 1.268053 0 0.75491 0.871308 0 2.182619 0
|
| 53 |
+
H H4 1 0.05861312 0.64262255 0.59044124 1 0 0.123986 0 0.928694 0 0 0.134803 0 0.987571 0 0 0.138641 0 0.984794 0 0.105907 0 0.111256 0.132017 0 0.989572 0
|
| 54 |
+
H H5 1 0.55861348 0.35737714 0.90955823 1 0 0.123951 0 0.928748 0 0 0.134797 0 0.987585 0 0 0.138638 0 0.984808 0 0.105906 0 0.111263 0.132011 0 0.989588 0
|
| 55 |
+
H H6 1 0.94138506 0.35737791 0.40955850 1 0 0.123926 0 0.928742 0 0 0.134769 0 0.987588 0 0 0.138611 0 0.984808 0 0.106004 0 0.111238 0.131978 0 0.9896 0
|
| 56 |
+
H H7 1 0.44138219 0.64262255 0.09044063 1 0 0.123945 0 0.928752 0 0 0.134789 0 0.987593 0 0 0.138628 0 0.984817 0 0.106 0 0.111254 0.132002 0 0.989595 0
|
| 57 |
+
H H8 1 0.86263502 0.82025085 0.45180584 1 0 0.116519 0 0.945539 0 0 0.122709 0 1.014362 0 0 0.127177 0 1.010261 0 0.110066 0 0.10528 0.119482 0 1.017341 0
|
| 58 |
+
H H9 1 0.36262963 0.17975115 0.04819504 1 0 0.116501 0 0.945504 0 0 0.122684 0 1.014345 0 0 0.127152 0 1.010242 0 0.11002 0 0.105274 0.119457 0 1.017321 0
|
| 59 |
+
H H10 1 0.13737073 0.17975576 0.54819847 1 0 0.116521 0 0.945547 0 0 0.122715 0 1.014361 0 0 0.127181 0 1.010256 0 0.109255 0 0.105286 0.11949 0 1.017336 0
|
| 60 |
+
H H11 1 0.63736856 0.82024700 0.95180328 1 0 0.116538 0 0.945486 0 0 0.12273 0 1.014311 0 0 0.127197 0 1.010209 0 0.110086 0 0.105293 0.119502 0 1.017289 0
|
| 61 |
+
H H12 1 0.19246676 0.56434815 0.31785911 1 0 0.113191 0 0.946506 0 0 0.121766 0 1.011024 0 0 0.125851 0 1.007568 0 0.11729 0 0.109011 0.118841 0 1.013488 0
|
| 62 |
+
H H13 1 0.69246333 0.43565154 0.18213975 1 0 0.113129 0 0.946582 0 0 0.121709 0 1.011106 0 0 0.125794 0 1.007649 0 0.11731 0 0.108987 0.11878 0 1.013579 0
|
| 63 |
+
H H14 1 0.80753520 0.43565384 0.68214116 1 0 0.113185 0 0.946555 0 0 0.121761 0 1.011068 0 0 0.125846 0 1.007613 0 0.117265 0 0.109013 0.118832 0 1.013543 0
|
| 64 |
+
H H15 1 0.30753359 0.56434738 0.81785824 1 0 0.113181 0 0.946526 0 0 0.121744 0 1.011061 0 0 0.125829 0 1.007606 0 0.117268 0 0.108999 0.118816 0 1.013534 0
|
| 65 |
+
H H16 1 0.34821586 0.44565730 0.62995003 1 0 0.108334 0 0.928538 0 0 0.11577 0 0.989283 0 0 0.11904 0 0.986262 0 0.137646 0 0.1239 0.113312 0 0.99158 0
|
| 66 |
+
H H17 1 0.84821621 0.55434315 0.87005031 1 0 0.108359 0 0.928493 0 0 0.115789 0 0.989235 0 0 0.119059 0 0.986215 0 0.13766 0 0.12389 0.113331 0 0.991533 0
|
| 67 |
+
H H18 1 0.65178737 0.55434238 0.37005064 1 0 0.108337 0 0.928502 0 0 0.115775 0 0.989238 0 0 0.119036 0 0.986241 0 0.137629 0 0.123893 0.113318 0 0.991536 0
|
| 68 |
+
H H19 1 0.15178323 0.44565730 0.12994882 1 0 0.108376 0 0.928477 0 0 0.115812 0 0.989211 0 0 0.119072 0 0.986217 0 0.137788 0 0.123912 0.113354 0 0.991509 0
|
| 69 |
+
H H20 1 0.36234599 0.38227439 0.75155229 1 0 0.126464 0 0.961771 0 0 0.132165 0 1.023542 0 0 0.13638 0 1.021749 0 0.182054 0 0.111176 0.129083 0 1.025092 0
|
| 70 |
+
H H21 1 0.86235012 0.61772530 0.74844778 1 0 0.126478 0 0.961836 0 0 0.132199 0 1.023573 0 0 0.136414 0 1.021778 0 0.182071 0 0.111203 0.129116 0 1.025122 0
|
| 71 |
+
H H22 1 0.63765598 0.61772530 0.24844778 1 0 0.126484 0 0.961757 0 0 0.132176 0 1.023528 0 0 0.136392 0 1.021734 0 0.182049 0 0.111192 0.129094 0 1.025078 0
|
| 72 |
+
H H23 1 0.13765310 0.38227362 0.25155081 1 0 0.12648 0 0.961807 0 0 0.132173 0 1.023583 0 0 0.136388 0 1.021789 0 0.18208 0 0.111182 0.129091 0 1.025133 0
|
| 73 |
+
H H24 1 0.50207405 0.21471486 0.72405205 1 0 0.096183 0 0.950058 0 0 0.101407 0 1.021048 0 0 0.104852 0 1.017597 0 0.117996 0 0.10583 0.098872 0 1.023566 0
|
| 74 |
+
H H25 1 0.00206991 0.78528560 0.77594889 1 0 0.0962 0 0.950118 0 0 0.101416 0 1.021111 0 0 0.104861 0 1.01766 0 0.118039 0 0.105852 0.098881 0 1.023628 0
|
| 75 |
+
H H26 1 0.49793044 0.78528560 0.27594829 1 0 0.096189 0 0.95008 0 0 0.101408 0 1.021066 0 0 0.104851 0 1.017616 0 0.118009 0 0.105835 0.098873 0 1.023582 0
|
| 76 |
+
H H27 1 0.99793079 0.21471256 0.22404943 1 0 0.09618 0 0.950079 0 0 0.101399 0 1.021076 0 0 0.104844 0 1.017622 0 0.117915 0 0.105817 0.098863 0 1.023594 0
|
| 77 |
+
H H28 1 0.84848724 0.93926438 0.38275638 1 0 0.126939 0 0.948031 0 0 0.135128 0 1.00882 0 0 0.139579 0 1.004195 0 0.176578 0 0.114091 0.131787 0 1.012235 0
|
| 78 |
+
H H29 1 0.34848941 0.06073454 0.11724524 1 0 0.126936 0 0.948077 0 0 0.13512 0 1.008861 0 0 0.139571 0 1.004237 0 0.176612 0 0.114085 0.131777 0 1.012275 0
|
| 79 |
+
H H30 1 0.15151094 0.06073377 0.61724195 1 0 0.126947 0 0.948051 0 0 0.135147 0 1.008828 0 0 0.139563 0 1.004246 0 0.176588 0 0.1141 0.131806 0 1.012244 0
|
| 80 |
+
H H31 1 0.65151129 0.93926515 0.88275483 1 0 0.127006 0 0.947984 0 0 0.135145 0 1.008824 0 0 0.139596 0 1.004198 0 0.176594 0 0.114101 0.131804 0 1.012239 0
|
| 81 |
+
H H32 1 0.86958978 0.97646620 0.24800177 1 0 0.113034 0 0.95147 0 0 0.123079 0 1.009625 0 0 0.126201 0 1.008984 0 0.100164 0 0.103976 0.120833 0 1.010301 0
|
| 82 |
+
H H33 1 0.36958817 0.02353119 0.25199932 1 0 0.113061 0 0.951479 0 0 0.123108 0 1.009614 0 0 0.126229 0 1.008973 0 0.100174 0 0.103984 0.120863 0 1.010287 0
|
| 83 |
+
H H34 1 0.13040966 0.02353349 0.75199770 1 0 0.113033 0 0.951448 0 0 0.123073 0 1.009603 0 0 0.126196 0 1.008962 0 0.10019 0 0.103946 0.120827 0 1.010281 0
|
| 84 |
+
H H35 1 0.63041001 0.97646774 0.74800049 1 0 0.113048 0 0.951516 0 0 0.123093 0 1.009658 0 0 0.126215 0 1.009017 0 0.100161 0 0.103967 0.120847 0 1.010332 0
|
| 85 |
+
H H36 1 0.72191864 0.12668670 0.24040760 1 0 0.093414 0 0.938141 0 0 0.098804 0 1.004854 0 0 0.101833 0 1.002 0 0.137131 0 0.118926 0.096565 0 1.006955 0
|
| 86 |
+
H H37 1 0.22191577 0.87330992 0.25959201 1 0 0.093399 0 0.938104 0 0 0.098818 0 1.004783 0 0 0.101852 0 1.00192 0 0.137249 0 0.1189 0.09658 0 1.006883 0
|
| 87 |
+
H H38 1 0.27808584 0.87331452 0.75959301 1 0 0.093373 0 0.938146 0 0 0.098774 0 1.00485 0 0 0.101804 0 1.001995 0 0.137149 0 0.118911 0.096536 0 1.006949 0
|
| 88 |
+
H H39 1 0.77808367 0.12668747 0.74040605 1 0 0.093432 0 0.938082 0 0 0.098851 0 1.004766 0 0 0.101883 0 1.001906 0 0.137249 0 0.118943 0.096613 0 1.006866 0
|
| 89 |
+
C C40 1 0.13571555 0.59408886 0.45403450 1 0 -0.056867 0 3.763061 0 0 -0.028245 0 3.999094 0 0 -0.037432 0 4.02187 0 -0.053948 0 -0.019956 -0.022434 0 3.983821 0
|
| 90 |
+
C C41 1 0.63571338 0.40591006 0.04596591 1 0 -0.056878 0 3.762962 0 0 -0.028264 0 3.999002 0 0 -0.037453 0 4.021781 0 -0.05392 0 -0.01995 -0.022452 0 3.983726 0
|
| 91 |
+
C C42 1 0.86428515 0.40591390 0.54596786 1 0 -0.05684 0 3.762901 0 0 -0.028227 0 3.998955 0 0 -0.037418 0 4.021733 0 -0.053905 0 -0.019963 -0.022415 0 3.98368 0
|
| 92 |
+
C C43 1 0.36428354 0.59408886 0.95403268 1 0 -0.056895 0 3.762978 0 0 -0.028281 0 3.999023 0 0 -0.037469 0 4.021799 0 -0.053958 0 -0.019986 -0.022469 0 3.983749 0
|
| 93 |
+
C C44 1 0.04873376 0.65685405 0.53063266 1 0 -0.111082 0 3.716766 0 0 -0.147891 0 3.969713 0 0 -0.146757 0 3.988257 0 0.064129 0 -0.089532 -0.148199 0 3.957076 0
|
| 94 |
+
C C45 1 0.54873159 0.34314564 0.96936681 1 0 -0.111034 0 3.716758 0 0 -0.147863 0 3.969704 0 0 -0.146729 0 3.988248 0 0.064114 0 -0.089538 -0.148174 0 3.95707 0
|
| 95 |
+
C C46 1 0.95126947 0.34314871 0.46936970 1 0 -0.110968 0 3.716666 0 0 -0.147793 0 3.969576 0 0 -0.146668 0 3.988139 0 0.064084 0 -0.089463 -0.148104 0 3.956941 0
|
| 96 |
+
C C47 1 0.45126533 0.65685405 0.03063266 1 0 -0.11098 0 3.716671 0 0 -0.147814 0 3.969607 0 0 -0.146682 0 3.988156 0 0.064066 0 -0.089511 -0.148126 0 3.956974 0
|
| 97 |
+
C C48 1 0.94998617 0.73637389 0.52803754 1 0 0.085924 0 3.718329 0 0 0.102925 0 3.991527 0 0 0.103743 0 4.014198 0 -0.160174 0 -0.020524 0.101975 0 3.976183 0
|
| 98 |
+
C C49 1 0.44998582 0.26362580 0.97196253 1 0 0.085906 0 3.718268 0 0 0.102899 0 3.991479 0 0 0.103717 0 4.014152 0 -0.16016 0 -0.020521 0.101948 0 3.976135 0
|
| 99 |
+
C C50 1 0.05001705 0.26362810 0.47196515 1 0 0.085895 0 3.718355 0 0 0.102932 0 3.991502 0 0 0.103748 0 4.014176 0 -0.160541 0 -0.020503 0.101982 0 3.976158 0
|
| 100 |
+
C C51 1 0.55001362 0.73637389 0.02803694 1 0 0.085842 0 3.718388 0 0 0.102869 0 3.991552 0 0 0.103687 0 4.014222 0 -0.160532 0 -0.020535 0.101919 0 3.976207 0
|
| 101 |
+
C C52 1 0.93952441 0.75727513 0.45271883 1 0 -0.117029 0 3.725313 0 0 -0.153022 0 3.978947 0 0 -0.151933 0 3.997869 0 -0.041142 0 -0.08895 -0.153251 0 3.965962 0
|
| 102 |
+
C C53 1 0.43952153 0.24272532 0.04728151 1 0 -0.116967 0 3.725224 0 0 -0.152946 0 3.978845 0 0 -0.151856 0 3.997767 0 -0.041101 0 -0.088908 -0.153175 0 3.965863 0
|
| 103 |
+
C C54 1 0.06048008 0.24272840 0.54728440 1 0 -0.117021 0 3.725339 0 0 -0.153019 0 3.978944 0 0 -0.151926 0 3.997863 0 -0.021619 0 -0.088945 -0.153249 0 3.965963 0
|
| 104 |
+
C C55 1 0.56047413 0.75727283 0.95271742 1 0 -0.117068 0 3.725295 0 0 -0.153032 0 3.978941 0 0 -0.151943 0 3.997865 0 -0.040774 0 -0.088953 -0.15326 0 3.965956 0
|
| 105 |
+
C C56 1 0.02857163 0.69462135 0.37658522 1 0 -0.051308 0 3.746525 0 0 -0.022644 0 3.978578 0 0 -0.031437 0 4.001583 0 -0.011966 0 -0.017917 -0.017166 0 3.963157 0
|
| 106 |
+
C C57 1 0.52856946 0.30537988 0.12341539 1 0 -0.051274 0 3.74655 0 0 -0.022609 0 3.9786 0 0 -0.031404 0 4.001606 0 -0.011954 0 -0.017926 -0.017131 0 3.963179 0
|
| 107 |
+
C C58 1 0.97143160 0.30538218 0.62341680 1 0 -0.051263 0 3.74653 0 0 -0.0226 0 3.978559 0 0 -0.031393 0 4.001565 0 -0.030297 0 -0.017928 -0.017122 0 3.96314 0
|
| 108 |
+
C C59 1 0.47142998 0.69461981 0.87658348 1 0 -0.051133 0 3.746406 0 0 -0.022574 0 3.978586 0 0 -0.031368 0 4.001592 0 -0.012156 0 -0.017877 -0.017096 0 3.963165 0
|
| 109 |
+
C C60 1 0.12387972 0.61235248 0.37728245 1 0 -0.067547 0 3.684179 0 0 -0.108324 0 3.933288 0 0 -0.10445 0 3.950269 0 0.009847 0 -0.079148 -0.110621 0 3.921818 0
|
| 110 |
+
C C61 1 0.62387882 0.38764721 0.12271763 1 0 -0.06749 0 3.684238 0 0 -0.108285 0 3.933364 0 0 -0.104412 0 3.95035 0 0.009802 0 -0.079137 -0.110584 0 3.921892 0
|
| 111 |
+
C C62 1 0.87612224 0.38764952 0.62271964 1 0 -0.06766 0 3.684316 0 0 -0.10844 0 3.933432 0 0 -0.104566 0 3.950417 0 0.009776 0 -0.079209 -0.110738 0 3.921958 0
|
| 112 |
+
C C63 1 0.37611811 0.61235094 0.87728130 1 0 -0.067616 0 3.684187 0 0 -0.108363 0 3.933349 0 0 -0.104488 0 3.950331 0 0.009969 0 -0.079163 -0.110661 0 3.921877 0
|
| 113 |
+
C C64 1 0.24835193 0.51103631 0.45674040 1 0 0.649527 0 3.917372 0 0 0.594399 0 4.211389 0 0 0.629507 0 4.205791 0 1.569991 0 0.202586 0.570545 0 4.214357 0
|
| 114 |
+
C C65 1 0.74835229 0.48896492 0.04326142 1 0 0.649497 0 3.917327 0 0 0.594393 0 4.211313 0 0 0.6295 0 4.205718 0 1.569584 0 0.202603 0.570539 0 4.214279 0
|
| 115 |
+
C C66 1 0.75164751 0.48896646 0.54326256 1 0 0.649574 0 3.917123 0 0 0.594461 0 4.211122 0 0 0.629569 0 4.205525 0 1.569559 0 0.202679 0.570607 0 4.214089 0
|
| 116 |
+
C C67 1 0.25164716 0.51103477 0.95673805 1 0 0.649583 0 3.917228 0 0 0.594476 0 4.211215 0 0 0.629584 0 4.205617 0 1.569575 0 0.202659 0.570622 0 4.214182 0
|
| 117 |
+
C C68 1 0.01722366 0.71260683 0.29272915 1 0 0.625356 0 3.958259 0 0 0.579871 0 4.245627 0 0 0.613878 0 4.240584 0 1.575278 0 0.187297 0.556907 0 4.247865 0
|
| 118 |
+
C C69 1 0.51722149 0.28739362 0.20727059 1 0 0.625379 0 3.958236 0 0 0.579891 0 4.2456 0 0 0.613899 0 4.240555 0 1.57529 0 0.187362 0.556927 0 4.247837 0
|
| 119 |
+
C C70 1 0.98277957 0.28739593 0.70727260 1 0 0.625379 0 3.958129 0 0 0.579917 0 4.245461 0 0 0.613924 0 4.240415 0 1.575325 0 0.187322 0.556954 0 4.247698 0
|
| 120 |
+
C C71 1 0.48277796 0.71260530 0.79272922 1 0 0.625387 0 3.958103 0 0 0.579941 0 4.245453 0 0 0.613948 0 4.240408 0 1.575287 0 0.187368 0.556978 0 4.24769 0
|
| 121 |
+
C C72 1 0.40762695 0.37253061 0.61945257 1 0 0.16231 0 3.600904 0 0 0.12933 0 3.860213 0 0 0.137329 0 3.877303 0 0.48985 0 0.066027 0.12411 0 3.848703 0
|
| 122 |
+
C C73 1 0.90762856 0.62746984 0.88054777 1 0 0.162202 0 3.600894 0 0 0.129238 0 3.860203 0 0 0.137237 0 3.877293 0 0.489852 0 0.066019 0.124018 0 3.848692 0
|
| 123 |
+
C C74 1 0.59237376 0.62746907 0.38054751 1 0 0.162324 0 3.600875 0 0 0.129364 0 3.860163 0 0 0.137361 0 3.877249 0 0.489876 0 0.066059 0.124144 0 3.848654 0
|
| 124 |
+
C C75 1 0.09237215 0.37253061 0.11945196 1 0 0.162235 0 3.600876 0 0 0.129269 0 3.860177 0 0 0.137265 0 3.877266 0 0.489698 0 0.066007 0.124048 0 3.848668 0
|
| 125 |
+
C C76 1 0.41779751 0.33705828 0.68695121 1 0 -0.099583 0 3.625339 0 0 -0.110638 0 3.878117 0 0 -0.119166 0 3.898325 0 -0.020827 0 -0.067134 -0.105352 0 3.864868 0
|
| 126 |
+
C C77 1 0.91779787 0.66294141 0.81304947 1 0 -0.099601 0 3.625399 0 0 -0.110688 0 3.878169 0 0 -0.119216 0 3.898374 0 -0.020832 0 -0.067161 -0.105402 0 3.864922 0
|
| 127 |
+
C C78 1 0.58220319 0.66294064 0.31304799 1 0 -0.099631 0 3.625318 0 0 -0.110699 0 3.878084 0 0 -0.119222 0 3.898283 0 -0.020863 0 -0.067187 -0.105413 0 3.864838 0
|
| 128 |
+
C C79 1 0.08220158 0.33705905 0.18695027 1 0 -0.099623 0 3.625442 0 0 -0.11068 0 3.878202 0 0 -0.119208 0 3.898412 0 -0.021076 0 -0.067153 -0.105394 0 3.864954 0
|
| 129 |
+
C C80 1 0.49566891 0.24280600 0.67175532 1 0 0.038337 0 3.62859 0 0 0.010245 0 3.879129 0 0 0.01692 0 3.894155 0 -0.063021 0 -0.04206 0.006142 0 3.86889 0
|
| 130 |
+
C C81 1 0.99566674 0.75719446 0.82824442 1 0 0.038418 0 3.628628 0 0 0.010307 0 3.879142 0 0 0.016983 0 3.894166 0 -0.063044 0 -0.042041 0.006204 0 3.8689 0
|
| 131 |
+
C C82 1 0.50433179 0.75719292 0.32824388 1 0 0.038311 0 3.628658 0 0 0.010249 0 3.879165 0 0 0.016925 0 3.894191 0 -0.063046 0 -0.042051 0.006148 0 3.868923 0
|
| 132 |
+
C C83 1 0.00433270 0.24280600 0.17175411 1 0 0.038334 0 3.628532 0 0 0.010264 0 3.879053 0 0 0.016939 0 3.894076 0 -0.062657 0 -0.042073 0.006159 0 3.868817 0
|
| 133 |
+
C C84 1 0.56216964 0.18811656 0.58784281 1 0 -0.123512 0 3.721828 0 0 -0.110033 0 3.960393 0 0 -0.121246 0 3.984713 0 -0.016535 0 -0.013621 -0.102792 0 3.944121 0
|
| 134 |
+
C C85 1 0.06216551 0.81188389 0.91215632 1 0 -0.123587 0 3.722147 0 0 -0.110017 0 3.960584 0 0 -0.121228 0 3.984901 0 -0.016555 0 -0.013628 -0.102778 0 3.944311 0
|
| 135 |
+
C C86 1 0.43782980 0.81188159 0.41215551 1 0 -0.123591 0 3.721908 0 0 -0.110146 0 3.960483 0 0 -0.121362 0 3.984802 0 -0.016565 0 -0.01369 -0.102904 0 3.944212 0
|
| 136 |
+
C C87 1 0.93783141 0.18811656 0.08784221 1 0 -0.123529 0 3.72181 0 0 -0.110129 0 3.960343 0 0 -0.121342 0 3.984663 0 -0.016663 0 -0.013645 -0.102886 0 3.944071 0
|
| 137 |
+
C C88 1 0.65920603 0.08902159 0.54537171 1 0 0.417433 0 3.714086 0 0 0.394011 0 3.981877 0 0 0.415819 0 3.986556 0 0.989208 0 0.172793 0.379113 0 3.978905 0
|
| 138 |
+
C C89 1 0.15920190 0.91097502 0.95463274 1 0 0.417402 0 3.714189 0 0 0.39394 0 3.981999 0 0 0.415747 0 3.986681 0 0.988177 0 0.172805 0.379046 0 3.97901 0
|
| 139 |
+
C C90 1 0.34079341 0.91097656 0.45462601 1 0 0.417423 0 3.714121 0 0 0.394054 0 3.98184 0 0 0.415863 0 3.986521 0 0.989239 0 0.172809 0.379154 0 3.978869 0
|
| 140 |
+
C C91 1 0.84079376 0.08902236 0.04537076 1 0 0.41734 0 3.71428 0 0 0.394086 0 3.981823 0 0 0.415893 0 3.986502 0 0.989029 0 0.172882 0.379185 0 3.978854 0
|
| 141 |
+
C C92 1 0.69867560 0.07857481 0.45259795 1 0 -0.112461 0 3.712732 0 0 -0.097634 0 3.949329 0 0 -0.108643 0 3.973589 0 -0.019457 0 -0.012512 -0.090529 0 3.933039 0
|
| 142 |
+
C C93 1 0.19867650 0.92142488 0.04740333 1 0 -0.112289 0 3.712768 0 0 -0.097523 0 3.949362 0 0 -0.10853 0 3.973619 0 -0.019477 0 -0.012463 -0.090417 0 3.933069 0
|
| 143 |
+
C C94 1 0.30132259 0.92142257 0.54740071 1 0 -0.112404 0 3.712667 0 0 -0.09761 0 3.949236 0 0 -0.108619 0 3.973489 0 -0.019399 0 -0.012499 -0.090503 0 3.932945 0
|
| 144 |
+
C C95 1 0.80132546 0.07857635 0.95259667 1 0 -0.112382 0 3.712632 0 0 -0.097627 0 3.949186 0 0 -0.108633 0 3.973444 0 -0.019414 0 -0.012514 -0.09052 0 3.932896 0
|
| 145 |
+
C C96 1 0.78832231 0.00787907 0.38187526 1 0 0.023084 0 3.608732 0 0 -0.00521 0 3.85504 0 0 0.000931 0 3.869214 0 -0.055586 0 -0.045225 -0.008882 0 3.845346 0
|
| 146 |
+
C C97 1 0.28832196 0.99211985 0.11812575 1 0 0.023126 0 3.608727 0 0 -0.00515 0 3.855032 0 0 0.000991 0 3.869204 0 -0.055574 0 -0.045198 -0.00882 0 3.845336 0
|
| 147 |
+
C C98 1 0.21167587 0.99211985 0.61812333 1 0 0.023087 0 3.608688 0 0 -0.005216 0 3.855001 0 0 0.00095 0 3.869192 0 -0.055634 0 -0.045217 -0.008887 0 3.845306 0
|
| 148 |
+
C C99 1 0.71167748 0.00787830 0.88187378 1 0 0.023061 0 3.608698 0 0 -0.005185 0 3.855008 0 0 0.000956 0 3.869178 0 -0.055627 0 -0.04524 -0.008858 0 3.845313 0
|
| 149 |
+
C C100 1 0.79831639 0.02766933 0.30516309 1 0 -0.121071 0 3.695429 0 0 -0.135966 0 3.958377 0 0 -0.143387 0 3.97832 0 0.00228 0 -0.082286 -0.131359 0 3.945093 0
|
| 150 |
+
C C101 1 0.29831730 0.97232882 0.19483705 1 0 -0.121179 0 3.695519 0 0 -0.136081 0 3.958479 0 0 -0.143511 0 3.978442 0 0.002263 0 -0.082305 -0.131472 0 3.945196 0
|
| 151 |
+
C C102 1 0.20168305 0.97233036 0.69483396 1 0 -0.121121 0 3.695228 0 0 -0.136012 0 3.958185 0 0 -0.143433 0 3.978117 0 0.002276 0 -0.082255 -0.131402 0 3.944899 0
|
| 152 |
+
C C103 1 0.70168340 0.02766856 0.80516403 1 0 -0.121171 0 3.695524 0 0 -0.13606 0 3.958452 0 0 -0.14349 0 3.978414 0 0.002275 0 -0.082274 -0.131448 0 3.945165 0
|
| 153 |
+
C C104 1 0.71885159 0.11296997 0.30069979 1 0 0.151798 0 3.650587 0 0 0.11614 0 3.91564 0 0 0.124681 0 3.931149 0 0.453579 0 0.058897 0.11063 0 3.905108 0
|
| 154 |
+
C C105 1 0.21885124 0.88702895 0.19930002 1 0 0.15187 0 3.650533 0 0 0.116202 0 3.915597 0 0 0.124742 0 3.931106 0 0.453439 0 0.058922 0.110691 0 3.905062 0
|
| 155 |
+
C C106 1 0.28115037 0.88703049 0.69929934 1 0 0.151925 0 3.650422 0 0 0.116251 0 3.915492 0 0 0.124792 0 3.931003 0 0.453632 0 0.058925 0.110741 0 3.904958 0
|
| 156 |
+
C C107 1 0.78114947 0.11296997 0.80069918 1 0 0.151851 0 3.650498 0 0 0.116166 0 3.91556 0 0 0.124706 0 3.93107 0 0.453493 0 0.058883 0.110655 0 3.905024 0
|
| 157 |
+
C C108 1 0.62681477 0.16310637 0.44243544 1 0 0.162542 0 3.839431 0 0 0.14896 0 4.082053 0 0 0.15624 0 4.103701 0 0.577597 0 0.125156 0.144168 0 4.067278 0
|
| 158 |
+
C C109 1 0.12681315 0.83689255 0.05756437 1 0 0.162478 0 3.839462 0 0 0.149043 0 4.081909 0 0 0.156322 0 4.103556 0 0.577601 0 0.125209 0.144247 0 4.067134 0
|
| 159 |
+
C C110 1 0.37318594 0.83689255 0.55756437 1 0 0.162451 0 3.83958 0 0 0.148941 0 4.082121 0 0 0.156219 0 4.103771 0 0.577547 0 0.125177 0.144147 0 4.067344 0
|
| 160 |
+
C C111 1 0.87318629 0.16310637 0.94243422 1 0 0.162513 0 3.83948 0 0 0.148966 0 4.082043 0 0 0.156242 0 4.103696 0 0.57758 0 0.125179 0.144174 0 4.067264 0
|
| 161 |
+
C C112 1 0.54493086 0.23035468 0.52488754 1 0 0.152271 0 3.855328 0 0 0.140247 0 4.100161 0 0 0.14684 0 4.122593 0 0.542649 0 0.122662 0.135988 0 4.084815 0
|
| 162 |
+
C C113 1 0.04492925 0.76964731 0.97511213 1 0 0.152232 0 3.855376 0 0 0.14015 0 4.100157 0 0 0.146741 0 4.122591 0 0.542685 0 0.122614 0.135892 0 4.08481 0
|
| 163 |
+
C C114 1 0.45506732 0.76964424 0.47511106 1 0 0.152376 0 3.855265 0 0 0.140325 0 4.100112 0 0 0.146923 0 4.122535 0 0.542662 0 0.122676 0.136066 0 4.084767 0
|
| 164 |
+
C C115 1 0.95506893 0.23035468 0.02488693 1 0 0.152331 0 3.855384 0 0 0.140353 0 4.100136 0 0 0.146946 0 4.122569 0 0.542785 0 0.122697 0.136094 0 4.084788 0
|
| 165 |
+
Br Br116 1 0.82473113 0.81710229 0.63141551 1 0 -0.048638 0 1.41364 0 0 -0.03292 0 1.700269 0 0 -0.039711 0 1.69367 0 -0.058526 0 0.081469 -0.027825 0 1.70493 0
|
| 166 |
+
Br Br117 1 0.32473077 0.18289433 0.86858410 1 0 -0.048681 0 1.413609 0 0 -0.032969 0 1.700255 0 0 -0.039762 0 1.693651 0 -0.058508 0 0.081425 -0.027873 0 1.704916 0
|
| 167 |
+
Br Br118 1 0.17526706 0.18289433 0.36858652 1 0 -0.048638 0 1.413609 0 0 -0.032947 0 1.70024 0 0 -0.039733 0 1.693631 0 -0.058494 0 0.081445 -0.027855 0 1.704903 0
|
| 168 |
+
Br Br119 1 0.67526867 0.81710383 0.13141241 1 0 -0.048618 0 1.41367 0 0 -0.032913 0 1.700298 0 0 -0.0397 0 1.69369 0 -0.058492 0 0.081463 -0.02782 0 1.70496 0
|
| 169 |
+
N N120 1 0.47100012 0.31869401 0.53729938 1 0 -0.35698 0 3.211702 0 0 -0.293351 0 3.480977 0 0 -0.313555 0 3.499695 0 -1.241492 0 -0.311343 -0.279439 0 3.467621 0
|
| 170 |
+
N N121 1 0.97100047 0.68130568 0.96270190 1 0 -0.356839 0 3.211567 0 0 -0.293213 0 3.480827 0 0 -0.313417 0 3.49955 0 -1.241523 0 -0.311296 -0.279301 0 3.46747 0
|
| 171 |
+
N N122 1 0.52900059 0.68130568 0.46270130 1 0 -0.356989 0 3.211671 0 0 -0.293368 0 3.480953 0 0 -0.313574 0 3.499673 0 -1.241508 0 -0.311341 -0.279455 0 3.467596 0
|
| 172 |
+
N N123 1 0.02899897 0.31869401 0.03729817 1 0 -0.356942 0 3.211647 0 0 -0.293348 0 3.480913 0 0 -0.313543 0 3.499611 0 -1.241549 0 -0.311351 -0.279436 0 3.467559 0
|
| 173 |
+
N N124 1 0.63330563 0.18197158 0.37016702 1 0 -0.355674 0 3.246591 0 0 -0.284991 0 3.513472 0 0 -0.305438 0 3.530922 0 -1.24509 0 -0.316383 -0.271086 0 3.501304 0
|
| 174 |
+
N N125 1 0.13330527 0.81802734 0.12983400 1 0 -0.355655 0 3.246668 0 0 -0.285035 0 3.513514 0 0 -0.305482 0 3.530962 0 -1.245128 0 -0.316387 -0.271135 0 3.501362 0
|
| 175 |
+
N N126 1 0.36669508 0.81802965 0.62983359 1 0 -0.355668 0 3.246717 0 0 -0.285005 0 3.513562 0 0 -0.305447 0 3.531004 0 -1.245081 0 -0.316398 -0.271107 0 3.501416 0
|
| 176 |
+
N N127 1 0.86669669 0.18196927 0.87016439 1 0 -0.355681 0 3.246684 0 0 -0.285017 0 3.513555 0 0 -0.305458 0 3.530994 0 -1.245118 0 -0.316392 -0.27112 0 3.501408 0
|
| 177 |
+
O O128 1 0.27141219 0.43241693 0.38434549 1 0 -0.622222 0 2.020255 0 0 -0.550221 0 2.269438 0 0 -0.581166 0 2.26005 0 -1.146216 0 -0.315633 -0.528513 0 2.275137 0
|
| 178 |
+
O O129 1 0.77141507 0.56758122 0.11565586 1 0 -0.622258 0 2.020383 0 0 -0.55024 0 2.269526 0 0 -0.581186 0 2.260142 0 -1.145848 0 -0.315633 -0.528533 0 2.275223 0
|
| 179 |
+
O O130 1 0.72858725 0.56758353 0.61565667 1 0 -0.622251 0 2.020263 0 0 -0.550257 0 2.269443 0 0 -0.581202 0 2.260058 0 -1.145892 0 -0.315677 -0.52855 0 2.275142 0
|
| 180 |
+
O O131 1 0.22858438 0.43241693 0.88434367 1 0 -0.622301 0 2.02037 0 0 -0.550284 0 2.269525 0 0 -0.581231 0 2.260141 0 -1.145873 0 -0.315671 -0.528577 0 2.275223 0
|
| 181 |
+
O O132 1 0.31690872 0.52340618 0.52987344 1 0 -0.646605 0 2.040359 0 0 -0.57718 0 2.295189 0 0 -0.606 0 2.283779 0 -1.176915 0 -0.328297 -0.556872 0 2.302318 0
|
| 182 |
+
O O133 1 0.81690781 0.47659505 0.97012657 1 0 -0.646572 0 2.040321 0 0 -0.577177 0 2.295159 0 0 -0.605998 0 2.283752 0 -1.176851 0 -0.328315 -0.556869 0 2.30229 0
|
| 183 |
+
O O134 1 0.68309325 0.47659582 0.47012684 1 0 -0.646611 0 2.040158 0 0 -0.577213 0 2.295005 0 0 -0.60603 0 2.283595 0 -1.176839 0 -0.328349 -0.556905 0 2.302138 0
|
| 184 |
+
O O135 1 0.18309164 0.52340464 0.02987290 1 0 -0.646602 0 2.040239 0 0 -0.57721 0 2.295086 0 0 -0.606028 0 2.283677 0 -1.176834 0 -0.328325 -0.556902 0 2.302218 0
|
| 185 |
+
O O136 1 0.10504249 0.65082124 0.22723700 1 0 -0.646108 0 1.980568 0 0 -0.578578 0 2.224513 0 0 -0.609639 0 2.21501 0 -1.156117 0 -0.344708 -0.55647 0 2.229978 0
|
| 186 |
+
O O137 1 0.60503906 0.34917768 0.27276280 1 0 -0.646136 0 1.980512 0 0 -0.578592 0 2.224452 0 0 -0.609653 0 2.214947 0 -1.156095 0 -0.344747 -0.556485 0 2.229918 0
|
| 187 |
+
O O138 1 0.89495695 0.34917845 0.77276428 1 0 -0.646134 0 1.980518 0 0 -0.578615 0 2.22446 0 0 -0.609679 0 2.214957 0 -1.156179 0 -0.344724 -0.556507 0 2.229926 0
|
| 188 |
+
O O139 1 0.39495786 0.65082355 0.72723659 1 0 -0.646185 0 1.980545 0 0 -0.578643 0 2.224478 0 0 -0.609707 0 2.214974 0 -1.156145 0 -0.344779 -0.556536 0 2.229946 0
|
| 189 |
+
O O140 1 0.92352228 0.78286771 0.29039302 1 0 -0.63933 0 1.92483 0 0 -0.593309 0 2.153843 0 0 -0.618901 0 2.147301 0 -1.18211 0 -0.336118 -0.574937 0 2.157464 0
|
| 190 |
+
O O141 1 0.42351940 0.21713198 0.20960705 1 0 -0.639352 0 1.924872 0 0 -0.593329 0 2.153885 0 0 -0.61892 0 2.147342 0 -1.182136 0 -0.33614 -0.574956 0 2.157505 0
|
| 191 |
+
O O142 1 0.07648095 0.21713352 0.70960819 1 0 -0.639337 0 1.924807 0 0 -0.593333 0 2.15382 0 0 -0.618918 0 2.14727 0 -1.182107 0 -0.336128 -0.574962 0 2.157441 0
|
| 192 |
+
O O143 1 0.57648004 0.78286694 0.79039276 1 0 -0.639356 0 1.92477 0 0 -0.593332 0 2.153764 0 0 -0.618922 0 2.147222 0 -1.182106 0 -0.336135 -0.57496 0 2.157384 0
|
| 193 |
+
O O144 1 0.69796588 0.02927588 0.57883061 1 0 -0.42854 0 1.915157 0 0 -0.386964 0 2.112483 0 0 -0.403608 0 2.110208 0 -1.07824 0 -0.243887 -0.375921 0 2.114099 0
|
| 194 |
+
O O145 1 0.19796552 0.97073226 0.92116878 1 0 -0.428689 0 1.914781 0 0 -0.387085 0 2.112092 0 0 -0.403727 0 2.109818 0 -1.077208 0 -0.244017 -0.376047 0 2.113715 0
|
| 195 |
+
O O146 1 0.30203483 0.97072381 0.42116765 1 0 -0.42853 0 1.915133 0 0 -0.386971 0 2.112428 0 0 -0.403615 0 2.110154 0 -1.078228 0 -0.24389 -0.375929 0 2.114052 0
|
| 196 |
+
O O147 1 0.80203896 0.02927280 0.07882954 1 0 -0.42852 0 1.915221 0 0 -0.387012 0 2.112465 0 0 -0.403655 0 2.110189 0 -1.078011 0 -0.243953 -0.375965 0 2.114081 0
|
qmof_database/relaxed_structures/qmof-5b325c1.cif
ADDED
|
@@ -0,0 +1,179 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn4H3C35Cl8O13F10
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 18.32739802
|
| 5 |
+
_cell_length_b 18.52958691
|
| 6 |
+
_cell_length_c 18.40211042
|
| 7 |
+
_cell_angle_alpha 120.04760540
|
| 8 |
+
_cell_angle_beta 119.48300423
|
| 9 |
+
_cell_angle_gamma 90.13076766
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn4H3C35Cl8O13F10
|
| 12 |
+
_chemical_formula_sum 'Zn8 H6 C70 Cl16 O26 F20'
|
| 13 |
+
_cell_volume 4445.04846194
|
| 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 0.05043944 0.12980379 0.59172872 1 1.305834 0 0.676793 0.964377 0 2.363337 0
|
| 35 |
+
Zn Zn1 1 0.87332944 0.96316433 0.41914089 1 1.30838 0 0.677588 0.964064 0 2.378734 0
|
| 36 |
+
Zn Zn2 1 0.04521764 0.95703754 0.58874490 1 1.326178 0 0.682239 0.972369 0 2.357412 0
|
| 37 |
+
Zn Zn3 1 0.04222967 0.95130369 0.40815402 1 1.324264 0 0.682587 0.981239 0 2.31165 0
|
| 38 |
+
Zn Zn4 1 0.46279049 0.36795861 0.41537350 1 1.321302 0 0.680235 0.978735 0 2.339573 0
|
| 39 |
+
Zn Zn5 1 0.46002273 0.53959189 0.41123549 1 1.328733 0 0.678565 0.973724 0 2.334451 0
|
| 40 |
+
Zn Zn6 1 0.63096687 0.54894982 0.59480778 1 1.317965 0 0.677144 0.969705 0 2.367728 0
|
| 41 |
+
Zn Zn7 1 0.45150697 0.53623356 0.58182385 1 1.318959 0 0.682806 0.977508 0 2.338097 0
|
| 42 |
+
H H8 1 0.85521820 0.15781289 0.27089627 1 0.1285 0 0.118304 0.159984 0 0.974498 0
|
| 43 |
+
H H9 1 0.17853165 0.77466441 0.30087950 1 0.111783 0 0.108212 0.089634 0 0.96507 0
|
| 44 |
+
H H10 1 0.84595470 0.76477427 0.90014565 1 0.123123 0 0.112889 0.120308 0 0.949711 0
|
| 45 |
+
H H11 1 0.56970655 0.59686257 0.25746607 1 0.150295 0 0.107253 0.119122 0 0.976513 0
|
| 46 |
+
H H12 1 0.92295957 0.32325335 0.65509816 1 0.135649 0 0.123756 0.156754 0 0.963106 0
|
| 47 |
+
H H13 1 0.63121569 0.03858636 0.33401170 1 0.135544 0 0.115022 0.129478 0 0.946115 0
|
| 48 |
+
C C14 1 0.85785901 0.85768610 0.22580377 1 1.597405 0 0.233876 0.631638 0 4.155604 0
|
| 49 |
+
C C15 1 0.07361429 0.33847424 0.52515761 1 0.493044 0 0.10694 0.228698 0 4.034393 0
|
| 50 |
+
C C16 1 0.99312604 0.35286362 0.50661285 1 0.168093 0 -0.008056 -0.046238 0 4.077406 0
|
| 51 |
+
C C17 1 0.91419015 0.28732555 0.41297041 1 0.10415 0 0.013753 0.132881 0 4.079334 0
|
| 52 |
+
C C18 1 0.21987932 0.30336193 0.47483888 1 0.482831 0 0.110399 0.226089 0 4.006716 0
|
| 53 |
+
C C19 1 0.30181964 0.29653289 0.49140020 1 0.086048 0 -0.010286 -0.152037 0 3.925759 0
|
| 54 |
+
C C20 1 0.33294242 0.23473803 0.51170219 1 0.072034 0 -0.000664 0.006918 0 3.975024 0
|
| 55 |
+
C C21 1 0.27914751 0.18404390 0.51465650 1 0.469654 0 0.106756 0.217179 0 4.01606 0
|
| 56 |
+
C C22 1 0.19693128 0.19018565 0.49651604 1 0.044924 0 -0.006904 -0.139468 0 3.947207 0
|
| 57 |
+
C C23 1 0.16598209 0.25161079 0.47658834 1 0.144145 0 -0.002944 -0.00059 0 4.007395 0
|
| 58 |
+
C C24 1 0.42587872 0.13980129 0.47944791 1 0.468879 0 0.103995 0.21835 0 4.03178 0
|
| 59 |
+
C C25 1 0.13052105 0.13408060 0.77764974 1 1.627875 0 0.232795 0.628398 0 4.1745 0
|
| 60 |
+
C C26 1 0.50678250 0.12514452 0.50162617 1 0.175134 0 -0.00579 -0.028276 0 4.090242 0
|
| 61 |
+
C C27 1 0.58594835 0.19758630 0.57955124 1 0.13952 0 0.00631 0.060411 0 4.065782 0
|
| 62 |
+
C C28 1 0.58243888 0.28305176 0.63293462 1 0.217801 0 -0.00965 -0.037745 0 4.095252 0
|
| 63 |
+
C C29 1 0.49995735 0.29336376 0.60949797 1 0.482039 0 0.09762 0.208543 0 4.044246 0
|
| 64 |
+
C C30 1 0.41965545 0.22320294 0.53317073 1 0.194528 0 -0.023629 -0.12166 0 4.050675 0
|
| 65 |
+
C C31 1 0.23614995 0.27705579 0.94906802 1 0.064749 0 -0.012902 -0.031645 0 3.959247 0
|
| 66 |
+
C C32 1 0.17915709 0.19157629 0.89105543 1 0.016101 0 -0.006612 -0.116997 0 3.93234 0
|
| 67 |
+
C C33 1 0.17531063 0.16494057 0.94853867 1 0.55901 0 0.119742 0.228549 0 3.985308 0
|
| 68 |
+
C C34 1 0.22822484 0.21793085 0.05683550 1 0.129495 0 0.025692 0.030474 0 3.998784 0
|
| 69 |
+
C C35 1 0.28927630 0.30211546 0.11318805 1 0.076298 0 0.000516 -0.060647 0 3.887634 0
|
| 70 |
+
C C36 1 0.87334416 0.14702570 0.50795133 1 1.594348 0 0.229991 0.607517 0 4.171666 0
|
| 71 |
+
C C37 1 0.28858226 0.32978484 0.05489274 1 0.002098 0 -0.011151 0.001164 0 3.94566 0
|
| 72 |
+
C C38 1 0.33729653 0.40358034 0.06449016 1 0.274822 0 0.051028 0.114265 0 3.852929 0
|
| 73 |
+
C C39 1 0.27485628 0.34127287 0.93958641 1 0.752336 0 0.129124 0.281348 0 3.895359 0
|
| 74 |
+
C C40 1 0.21031668 0.75731476 0.42487282 1 -0.016488 0 -0.007415 0.012756 0 3.937132 0
|
| 75 |
+
C C41 1 0.20296243 0.81047393 0.50631310 1 0.096604 0 -0.004843 -0.125726 0 3.934077 0
|
| 76 |
+
C C42 1 0.26136259 0.81307009 0.59383799 1 0.571556 0 0.11724 0.178614 0 4.011964 0
|
| 77 |
+
C C43 1 0.32054417 0.76408028 0.59766814 1 0.523175 0 0.116462 0.176221 0 4.010634 0
|
| 78 |
+
C C44 1 0.32590369 0.70951994 0.51464055 1 0.099688 0 -0.004541 -0.112519 0 3.929545 0
|
| 79 |
+
C C45 1 0.26919919 0.71006291 0.42918360 1 0.007249 0 -0.011745 -0.045538 0 3.939166 0
|
| 80 |
+
C C46 1 0.24060389 0.67295698 0.32128396 1 0.715933 0 0.130085 0.290615 0 3.898675 0
|
| 81 |
+
C C47 1 0.13901078 0.86075260 0.49976885 1 1.574597 0 0.236587 0.633911 0 4.158476 0
|
| 82 |
+
C C48 1 0.17146908 0.72561585 0.31583984 1 0.571556 0 0.029612 0.077615 0 3.849039 0
|
| 83 |
+
C C49 1 0.82884642 0.77133486 0.04991884 1 0.094368 0 -0.013506 -0.018596 0 3.945032 0
|
| 84 |
+
C C50 1 0.79795613 0.79549847 0.11220367 1 0.04197 0 -0.006832 -0.120585 0 3.922445 0
|
| 85 |
+
C C51 1 0.70576684 0.75690262 0.05764242 1 0.574654 0 0.115045 0.174525 0 4.00708 0
|
| 86 |
+
C C52 1 0.64967836 0.70146570 0.94968567 1 0.561167 0 0.116884 0.18002 0 4.008123 0
|
| 87 |
+
C C53 1 0.68166240 0.68129709 0.88867027 1 0.097382 0 -0.008206 -0.136743 0 3.934661 0
|
| 88 |
+
C C54 1 0.77380938 0.71811814 0.94412312 1 -0.04059 0 -0.006815 0.043142 0 3.932068 0
|
| 89 |
+
C C55 1 0.84746135 0.72634835 0.93043957 1 0.140935 0 -0.043445 -0.025899 0 3.819834 0
|
| 90 |
+
C C56 1 0.91225675 0.78544143 0.05345214 1 0.27362 0 0.05873 0.18498 0 3.833082 0
|
| 91 |
+
C C57 1 0.73826287 0.74343063 0.42389161 1 0.002074 0 -0.017554 -0.063375 0 3.959974 0
|
| 92 |
+
C C58 1 0.86290071 0.87882256 0.51450066 1 1.62211 0 0.23377 0.630072 0 4.176872 0
|
| 93 |
+
C C59 1 0.80417307 0.82234897 0.51398786 1 0.103573 0 -0.004236 -0.103253 0 3.956017 0
|
| 94 |
+
C C60 1 0.81434847 0.83906587 0.60200624 1 0.544767 0 0.110157 0.166115 0 4.026147 0
|
| 95 |
+
C C61 1 0.76205918 0.78015065 0.59880739 1 0.566478 0 0.115 0.178262 0 4.014467 0
|
| 96 |
+
C C62 1 0.69728221 0.69983631 0.50749542 1 0.025208 0 -0.007635 -0.133734 0 3.944083 0
|
| 97 |
+
C C63 1 0.68817239 0.68431918 0.42059703 1 0.031443 0 -0.006211 0.05133 0 3.944689 0
|
| 98 |
+
C C64 1 0.64186252 0.61430757 0.30748217 1 0.100567 0 -0.043619 -0.054668 0 3.798305 0
|
| 99 |
+
C C65 1 0.69694440 0.68414308 0.31036205 1 0.733647 0 0.132035 0.323249 0 3.876692 0
|
| 100 |
+
C C66 1 0.72734169 0.17390935 0.43356397 1 0.019797 0 -0.012384 0.026139 0 3.964918 0
|
| 101 |
+
C C67 1 0.81754284 0.20521649 0.51078066 1 0.043899 0 -0.003597 -0.022213 0 3.955629 0
|
| 102 |
+
C C68 1 0.85285127 0.29440536 0.59244055 1 0.009064 0 -0.078853 -0.20925 0 3.931622 0
|
| 103 |
+
C C69 1 0.14339213 0.13307540 0.50112848 1 1.622684 0 0.234851 0.635744 0 4.162325 0
|
| 104 |
+
C C70 1 0.79921921 0.34798069 0.59549145 1 0.509662 0 0.117862 0.284094 0 4.016819 0
|
| 105 |
+
C C71 1 0.70810558 0.31771110 0.51815691 1 0.032129 0 -0.012561 -0.135879 0 3.936273 0
|
| 106 |
+
C C72 1 0.67571870 0.22855412 0.43761978 1 -0.003524 0 -0.016099 -0.083419 0 3.942582 0
|
| 107 |
+
C C73 1 0.59368461 0.15508937 0.33462984 1 1.149623 0 0.20378 0.462621 0 3.920616 0
|
| 108 |
+
C C74 1 0.65294922 0.09240658 0.33209560 1 0.131427 0 -0.048484 -0.093608 0 3.838644 0
|
| 109 |
+
C C75 1 0.38080091 0.64985484 0.51307494 1 1.617999 0 0.234717 0.632453 0 4.159984 0
|
| 110 |
+
C C76 1 0.64908285 0.37276306 0.51668455 1 1.580861 0 0.227661 0.622953 0 4.175911 0
|
| 111 |
+
C C77 1 0.35471219 0.35871576 0.22683487 1 1.615184 0 0.231508 0.621657 0 4.160978 0
|
| 112 |
+
C C78 1 0.62487496 0.62839071 0.77486821 1 1.576416 0 0.231082 0.624802 0 4.165952 0
|
| 113 |
+
C C79 1 0.64170659 0.63673179 0.50309174 1 1.617802 0 0.23339 0.631926 0 4.16738 0
|
| 114 |
+
C C80 1 0.91630828 0.20882791 0.34289015 1 0.125865 0 -0.110331 -0.2869 0 4.004242 0
|
| 115 |
+
C C81 1 0.35497471 0.35412881 0.48702961 1 1.600144 0 0.229917 0.627438 0 4.176478 0
|
| 116 |
+
C C82 1 0.99802837 0.19797704 0.36601498 1 0.420857 0 0.101173 0.280069 0 4.05471 0
|
| 117 |
+
C C83 1 0.07903896 0.26194533 0.45604939 1 0.121245 0 -0.029732 -0.149992 0 4.058935 0
|
| 118 |
+
Cl Cl84 1 0.81378875 0.30366968 0.38220698 1 -0.168985 0 0.012445 -0.044045 0 1.565562 0
|
| 119 |
+
Cl Cl85 1 0.68602224 0.18188756 0.60965093 1 -0.156631 0 0.017128 -0.025667 0 1.618235 0
|
| 120 |
+
Cl Cl86 1 0.67618889 0.37438010 0.72534408 1 -0.136641 0 0.013844 -0.020852 0 1.569408 0
|
| 121 |
+
Cl Cl87 1 0.21283417 0.17575351 0.11427373 1 -0.128626 0 0.027258 -0.010382 0 1.51181 0
|
| 122 |
+
Cl Cl88 1 0.31886588 0.50532211 0.11811876 1 -0.148175 0 -0.026183 -0.074127 0 1.487344 0
|
| 123 |
+
Cl Cl89 1 0.45238187 0.42017429 0.12259648 1 -0.171904 0 -0.029656 -0.099941 0 1.594766 0
|
| 124 |
+
Cl Cl90 1 0.32939302 0.30359032 0.87770076 1 -0.179908 0 -0.032052 -0.107221 0 1.380879 0
|
| 125 |
+
Cl Cl91 1 0.32182250 0.70858037 0.30935863 1 -0.194718 0 -0.039857 -0.127509 0 1.347959 0
|
| 126 |
+
Cl Cl92 1 0.86545918 0.62824237 0.86176273 1 -0.199228 0 -0.046335 -0.088488 0 1.458658 0
|
| 127 |
+
Cl Cl93 1 0.98934881 0.74035906 0.10621882 1 -0.157172 0 -0.025499 -0.0908 0 1.509392 0
|
| 128 |
+
Cl Cl94 1 0.96599469 0.89654351 0.10703776 1 -0.190566 0 -0.042971 -0.11059 0 1.358227 0
|
| 129 |
+
Cl Cl95 1 0.66673476 0.51467127 0.27735232 1 -0.214487 0 -0.048671 -0.08983 0 1.450865 0
|
| 130 |
+
Cl Cl96 1 0.76980208 0.65326213 0.27262703 1 -0.186921 0 -0.037655 -0.125763 0 1.358319 0
|
| 131 |
+
Cl Cl97 1 0.66610120 0.04554363 0.22999744 1 -0.220839 0 -0.056986 -0.098309 0 1.362981 0
|
| 132 |
+
Cl Cl98 1 0.99336723 0.44820665 0.59654651 1 -0.148298 0 0.011823 -0.023556 0 1.53442 0
|
| 133 |
+
Cl Cl99 1 0.50701869 0.02003617 0.43365295 1 -0.141918 0 0.00835 -0.028435 0 1.538623 0
|
| 134 |
+
O O100 1 0.00379650 0.99991044 0.50147720 1 -1.224809 0 -0.570802 -1.036323 0 2.517751 0
|
| 135 |
+
O O101 1 0.95711445 0.18436739 0.56527298 1 -1.164063 0 -0.305719 -0.526391 0 2.328915 0
|
| 136 |
+
O O102 1 0.11734944 0.88003081 0.43607365 1 -1.144471 0 -0.299873 -0.524592 0 2.30841 0
|
| 137 |
+
O O103 1 0.82131168 0.88860510 0.27317877 1 -1.146954 0 -0.306678 -0.534173 0 2.378526 0
|
| 138 |
+
O O104 1 0.12054582 0.05241406 0.73545129 1 -1.146646 0 -0.302334 -0.523874 0 2.329731 0
|
| 139 |
+
O O105 1 0.50074593 0.49765592 0.49957433 1 -1.234164 0 -0.571586 -1.037797 0 2.516421 0
|
| 140 |
+
O O106 1 0.39745527 0.62486305 0.57089369 1 -1.154174 0 -0.304871 -0.531048 0 2.335488 0
|
| 141 |
+
O O107 1 0.56633758 0.32880421 0.45177411 1 -1.157586 0 -0.307228 -0.530386 0 2.348352 0
|
| 142 |
+
O O108 1 0.37136007 0.44142859 0.26884459 1 -1.143525 0 -0.303148 -0.528715 0 2.364279 0
|
| 143 |
+
O O109 1 0.66607355 0.62854571 0.73573042 1 -1.165195 0 -0.306854 -0.536792 0 2.367941 0
|
| 144 |
+
O O110 1 0.56103994 0.59829211 0.42586506 1 -1.164674 0 -0.305423 -0.533835 0 2.310086 0
|
| 145 |
+
O O111 1 0.94080090 0.87497600 0.26439914 1 -1.147716 0 -0.30426 -0.536568 0 2.374414 0
|
| 146 |
+
O O112 1 0.36276884 0.43544392 0.53451417 1 -1.148844 0 -0.305073 -0.530384 0 2.333576 0
|
| 147 |
+
O O113 1 0.67975996 0.62730562 0.57541195 1 -1.150215 0 -0.302859 -0.524005 0 2.330603 0
|
| 148 |
+
O O114 1 0.38779012 0.31567828 0.43658637 1 -1.161694 0 -0.304684 -0.534178 0 2.338994 0
|
| 149 |
+
O O115 1 0.38918063 0.31982929 0.26933654 1 -1.163457 0 -0.303978 -0.532017 0 2.362654 0
|
| 150 |
+
O O116 1 0.54279285 0.58944011 0.72724514 1 -1.149608 0 -0.303766 -0.527277 0 2.333238 0
|
| 151 |
+
O O117 1 0.40256200 0.62791678 0.45088108 1 -1.162299 0 -0.303803 -0.529796 0 2.339071 0
|
| 152 |
+
O O118 1 0.68523375 0.45619818 0.57722399 1 -1.140333 0 -0.306254 -0.536881 0 2.378601 0
|
| 153 |
+
O O119 1 0.10639235 0.17456911 0.73505693 1 -1.163524 0 -0.305458 -0.531476 0 2.342216 0
|
| 154 |
+
O O120 1 0.83073977 0.06446673 0.44796736 1 -1.147914 0 -0.305157 -0.528701 0 2.352531 0
|
| 155 |
+
O O121 1 0.11226382 0.87866686 0.55695120 1 -1.143871 0 -0.305926 -0.532744 0 2.339028 0
|
| 156 |
+
O O122 1 0.82318383 0.89611283 0.44895019 1 -1.157714 0 -0.301851 -0.52299 0 2.323415 0
|
| 157 |
+
O O123 1 0.11705778 0.05040068 0.43543668 1 -1.158012 0 -0.300476 -0.530176 0 2.323992 0
|
| 158 |
+
O O124 1 0.94582826 0.90032570 0.57726600 1 -1.147863 0 -0.302412 -0.527049 0 2.321403 0
|
| 159 |
+
O O125 1 0.12965529 0.17444825 0.57043813 1 -1.152081 0 -0.303667 -0.529006 0 2.335435 0
|
| 160 |
+
F F126 1 0.49795101 0.37568165 0.66364167 1 -0.624045 0 -0.084529 -0.109017 0 1.396949 0
|
| 161 |
+
F F127 1 0.11822187 0.08568182 0.89984724 1 -0.61385 0 -0.079411 -0.10446 0 1.394628 0
|
| 162 |
+
F F128 1 0.21777755 0.37850204 0.89868929 1 -0.612456 0 -0.115145 -0.150277 0 1.341826 0
|
| 163 |
+
F F129 1 0.26488326 0.86393287 0.67990810 1 -0.603148 0 -0.077166 -0.093725 0 1.380064 0
|
| 164 |
+
F F130 1 0.37293676 0.77331861 0.68671328 1 -0.603749 0 -0.07786 -0.094217 0 1.37826 0
|
| 165 |
+
F F131 1 0.20180977 0.58278515 0.25235767 1 -0.610546 0 -0.118759 -0.159607 0 1.306948 0
|
| 166 |
+
F F132 1 0.08343034 0.67001758 0.24607080 1 -0.614926 0 -0.138734 -0.15749 0 1.297041 0
|
| 167 |
+
F F133 1 0.66555366 0.77016517 0.10544375 1 -0.611009 0 -0.074694 -0.089526 0 1.408715 0
|
| 168 |
+
F F134 1 0.56300842 0.67005613 0.90818787 1 -0.60059 0 -0.075327 -0.088681 0 1.385791 0
|
| 169 |
+
F F135 1 0.99954884 0.12198350 0.29657467 1 -0.631843 0 -0.099195 -0.133496 0 1.336739 0
|
| 170 |
+
F F136 1 0.87461101 0.91413659 0.69412544 1 -0.610818 0 -0.084307 -0.102106 0 1.359098 0
|
| 171 |
+
F F137 1 0.77592859 0.80538441 0.68833699 1 -0.606391 0 -0.083722 -0.101954 0 1.368469 0
|
| 172 |
+
F F138 1 0.64143177 0.71439305 0.25577483 1 -0.611513 0 -0.122026 -0.167797 0 1.273022 0
|
| 173 |
+
F F139 1 0.83907640 0.43256248 0.67841923 1 -0.623124 0 -0.087424 -0.117146 0 1.389214 0
|
| 174 |
+
F F140 1 0.52329373 0.12865380 0.33427772 1 -0.622555 0 -0.120528 -0.194219 0 1.303698 0
|
| 175 |
+
F F141 1 0.14983512 0.40138502 0.61397834 1 -0.6177 0 -0.084511 -0.108009 0 1.365904 0
|
| 176 |
+
F F142 1 0.56045020 0.16772457 0.25872613 1 -0.615584 0 -0.120069 -0.189504 0 1.297148 0
|
| 177 |
+
F F143 1 0.18834473 0.36007185 0.45140154 1 -0.620293 0 -0.090523 -0.116835 0 1.359962 0
|
| 178 |
+
F F144 1 0.31003194 0.12887255 0.54160109 1 -0.621109 0 -0.094193 -0.124487 0 1.362389 0
|
| 179 |
+
F F145 1 0.35043677 0.07017661 0.40187145 1 -0.620577 0 -0.084964 -0.108304 0 1.384768 0
|
qmof_database/relaxed_structures/qmof-6347cc3.cif
ADDED
|
@@ -0,0 +1,89 @@
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|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CeH6(C3O4)3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.81892008
|
| 5 |
+
_cell_length_b 9.97730507
|
| 6 |
+
_cell_length_c 9.97774436
|
| 7 |
+
_cell_angle_alpha 119.94525882
|
| 8 |
+
_cell_angle_beta 90.00749934
|
| 9 |
+
_cell_angle_gamma 89.95956684
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CeH6(C3O4)3
|
| 12 |
+
_chemical_formula_sum 'Ce2 H12 C18 O24'
|
| 13 |
+
_cell_volume 846.99170087
|
| 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 |
+
Ce Ce0 1 0.92536292 0.33300213 0.66684308 1 2.400614 -0.03857 1.503915 2.061457 -0.071767 2.670036 -0.04
|
| 35 |
+
Ce Ce1 1 0.07466151 0.66696995 0.33315693 1 2.400693 -0.03861 1.504308 2.061638 -0.071925 2.670674 -0.04
|
| 36 |
+
H H2 1 0.60868270 0.88804155 0.30846400 1 0.153295 0.030322 0.131312 0.085796 0.024861 0.966739 0.021
|
| 37 |
+
H H3 1 0.71713725 0.92473851 0.53876663 1 0.117429 0.006313 0.131025 0.108599 0.005119 0.951036 0.004
|
| 38 |
+
H H4 1 0.60846844 0.42100905 0.11259185 1 0.144902 0.030762 0.131493 0.08634 0.025153 0.966724 0.021
|
| 39 |
+
H H5 1 0.71644763 0.61405832 0.07493850 1 0.120809 0.006426 0.13089 0.108125 0.005159 0.951868 0.004
|
| 40 |
+
H H6 1 0.60859847 0.69119626 0.57823036 1 0.145386 0.030894 0.131457 0.086714 0.025242 0.967112 0.021
|
| 41 |
+
H H7 1 0.71713443 0.46107541 0.38550662 1 0.114647 0.006263 0.130413 0.107865 0.005065 0.952209 0.004
|
| 42 |
+
H H8 1 0.39131218 0.11192756 0.69130266 1 0.154046 0.030355 0.131312 0.085765 0.024893 0.966601 0.021
|
| 43 |
+
H H9 1 0.28276292 0.07521938 0.46108140 1 0.117774 0.00627 0.130996 0.108491 0.005086 0.951322 0.004
|
| 44 |
+
H H10 1 0.39146941 0.57900799 0.88747739 1 0.144992 0.030761 0.131415 0.086119 0.025156 0.967043 0.021
|
| 45 |
+
H H11 1 0.28357272 0.38592318 0.92517626 1 0.121321 0.006408 0.130933 0.108406 0.005146 0.951483 0.004
|
| 46 |
+
H H12 1 0.39133833 0.30889823 0.42180751 1 0.145708 0.030915 0.131581 0.086797 0.025265 0.96729 0.021
|
| 47 |
+
H H13 1 0.28290420 0.53905344 0.61455292 1 0.114248 0.006244 0.130406 0.107785 0.005049 0.952233 0.004
|
| 48 |
+
C C14 1 0.86747429 0.96942763 0.40247226 1 1.666395 0.024881 0.245555 0.589276 0.027455 4.185366 0.015
|
| 49 |
+
C C15 1 0.62167140 0.00883839 0.40535268 1 0.935101 0.042297 0.135507 0.274911 0.04472 3.831176 0.025
|
| 50 |
+
C C16 1 0.73872697 0.02082268 0.51571408 1 0.607697 0.063239 0.019385 0.025608 0.075119 4.03996 0.042
|
| 51 |
+
C C17 1 0.86713817 0.43342934 0.03091677 1 1.675017 0.025191 0.246588 0.59076 0.02792 4.185623 0.015
|
| 52 |
+
C C18 1 0.62151564 0.39663180 0.99158977 1 0.952508 0.043268 0.135554 0.274447 0.045702 3.830592 0.026
|
| 53 |
+
C C19 1 0.73826032 0.49503582 0.97908503 1 0.590298 0.064381 0.019745 0.02613 0.076519 4.04172 0.042
|
| 54 |
+
C C20 1 0.86729590 0.59746662 0.56679029 1 1.660429 0.026229 0.246474 0.590056 0.02902 4.186548 0.016
|
| 55 |
+
C C21 1 0.62164413 0.59471852 0.60289392 1 0.943003 0.043602 0.13559 0.273983 0.046521 3.832235 0.026
|
| 56 |
+
C C22 1 0.73851704 0.48380150 0.50451888 1 0.596531 0.066373 0.020457 0.026283 0.078338 4.041811 0.043
|
| 57 |
+
C C23 1 0.13249819 0.03056821 0.59757811 1 1.667323 0.024998 0.245729 0.589367 0.027572 4.185396 0.015
|
| 58 |
+
C C24 1 0.37834794 0.99110498 0.59450979 1 0.935411 0.042364 0.135206 0.274731 0.044789 3.831712 0.025
|
| 59 |
+
C C25 1 0.26128523 0.97914315 0.48417201 1 0.607813 0.063423 0.019396 0.025504 0.075297 4.039217 0.042
|
| 60 |
+
C C26 1 0.13278442 0.56652950 0.96906649 1 1.675777 0.02516 0.246357 0.59023 0.027877 4.186762 0.015
|
| 61 |
+
C C27 1 0.37848636 0.60341397 0.00848276 1 0.952383 0.043222 0.135438 0.274384 0.045641 3.831402 0.026
|
| 62 |
+
C C28 1 0.26176715 0.50498771 0.02097568 1 0.59003 0.064232 0.019613 0.02573 0.076349 4.041003 0.042
|
| 63 |
+
C C29 1 0.13270612 0.40250081 0.43324441 1 1.661818 0.026278 0.246388 0.589596 0.029056 4.186386 0.016
|
| 64 |
+
C C30 1 0.37836397 0.40534236 0.39710342 1 0.94299 0.043645 0.135217 0.273539 0.046582 3.832116 0.026
|
| 65 |
+
C C31 1 0.26154706 0.51628499 0.49552492 1 0.596414 0.066389 0.020701 0.026771 0.078336 4.04075 0.043
|
| 66 |
+
O O32 1 0.54963994 0.11437018 0.42143471 1 -1.031158 0.134986 -0.191631 -0.25778 0.136232 2.175764 0.112
|
| 67 |
+
O O33 1 0.94239314 0.07997099 0.42289231 1 -1.12585 0.022898 -0.311812 -0.533931 0.022193 2.261604 0.018
|
| 68 |
+
O O34 1 0.88131010 0.82682050 0.31337842 1 -1.120293 0.098199 -0.297804 -0.525216 0.098091 2.248291 0.082
|
| 69 |
+
O O35 1 0.76415558 0.15577781 0.64184962 1 -1.007252 0.246394 -0.367564 -0.458454 0.246628 2.236411 0.206
|
| 70 |
+
O O36 1 0.54979806 0.30674831 0.88621700 1 -1.03895 0.136379 -0.190826 -0.256683 0.137693 2.17463 0.113
|
| 71 |
+
O O37 1 0.94218484 0.34325705 0.92054613 1 -1.129861 0.023057 -0.312206 -0.534365 0.022329 2.262127 0.018
|
| 72 |
+
O O38 1 0.88075386 0.48736727 0.17361357 1 -1.118442 0.100281 -0.296647 -0.525006 0.100268 2.247892 0.084
|
| 73 |
+
O O39 1 0.76374310 0.48584367 0.84396849 1 -0.996499 0.249353 -0.36596 -0.457235 0.249374 2.236196 0.208
|
| 74 |
+
O O40 1 0.54988266 0.57925231 0.69283412 1 -1.024459 0.137234 -0.190536 -0.256004 0.138473 2.176874 0.114
|
| 75 |
+
O O41 1 0.94210347 0.57691217 0.65693049 1 -1.119104 0.024075 -0.311228 -0.533335 0.023326 2.262408 0.019
|
| 76 |
+
O O42 1 0.88074896 0.68649036 0.51310425 1 -1.114491 0.102558 -0.295175 -0.523138 0.102523 2.247915 0.086
|
| 77 |
+
O O43 1 0.76397870 0.35783395 0.51352307 1 -0.9974 0.252692 -0.363995 -0.455172 0.252814 2.236056 0.211
|
| 78 |
+
O O44 1 0.45034476 0.88561552 0.57857774 1 -1.032118 0.135077 -0.191456 -0.257608 0.136327 2.176035 0.112
|
| 79 |
+
O O45 1 0.05762213 0.91998584 0.57705886 1 -1.126242 0.02303 -0.311766 -0.533893 0.022323 2.262296 0.018
|
| 80 |
+
O O46 1 0.11868175 0.17312809 0.68680530 1 -1.120645 0.098258 -0.297609 -0.524945 0.098152 2.248716 0.082
|
| 81 |
+
O O47 1 0.23586173 0.84414331 0.35810520 1 -1.007799 0.246533 -0.367595 -0.458215 0.246756 2.236825 0.206
|
| 82 |
+
O O48 1 0.45023650 0.69334553 0.11377742 1 -1.0396 0.136231 -0.190951 -0.25671 0.137552 2.174874 0.113
|
| 83 |
+
O O49 1 0.05772863 0.65658268 0.07945809 1 -1.130661 0.023045 -0.311959 -0.534056 0.022314 2.263623 0.018
|
| 84 |
+
O O50 1 0.11914015 0.51276335 0.82642223 1 -1.1188 0.09986 -0.296744 -0.524844 0.099844 2.248938 0.084
|
| 85 |
+
O O51 1 0.23635665 0.51425245 0.15614978 1 -0.996414 0.249188 -0.366034 -0.457251 0.249186 2.23684 0.208
|
| 86 |
+
O O52 1 0.45016114 0.42064973 0.30705766 1 -1.024861 0.137376 -0.190583 -0.256041 0.138623 2.175919 0.114
|
| 87 |
+
O O53 1 0.05789343 0.42315708 0.34318866 1 -1.119864 0.024153 -0.310947 -0.533064 0.023402 2.263045 0.019
|
| 88 |
+
O O54 1 0.11927144 0.31335022 0.48676889 1 -1.11524 0.102367 -0.295192 -0.523074 0.102331 2.247996 0.086
|
| 89 |
+
O O55 1 0.23613328 0.64221307 0.48645002 1 -0.996798 0.252856 -0.364134 -0.455182 0.252933 2.236193 0.211
|
qmof_database/relaxed_structures/qmof-66a37f1.cif
ADDED
|
@@ -0,0 +1,173 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_AlH11C17NO5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.67396957
|
| 5 |
+
_cell_length_b 23.41935094
|
| 6 |
+
_cell_length_c 26.22927050
|
| 7 |
+
_cell_angle_alpha 78.44041096
|
| 8 |
+
_cell_angle_beta 90.13897130
|
| 9 |
+
_cell_angle_gamma 90.11973624
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural AlH11C17NO5
|
| 12 |
+
_chemical_formula_sum 'Al4 H44 C68 N4 O20'
|
| 13 |
+
_cell_volume 4016.46509162
|
| 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 |
+
Al Al0 1 0.76853127 0.75009533 0.74994137 1 2.501159 0 0.400788 1.645549 0 2.579729 0
|
| 35 |
+
Al Al1 1 0.23313555 0.24999542 0.25013339 1 2.500972 0 0.400486 1.645124 0 2.579128 0
|
| 36 |
+
Al Al2 1 0.26841501 0.74985091 0.74998940 1 2.499206 0 0.400128 1.644855 0 2.580135 0
|
| 37 |
+
Al Al3 1 0.73326499 0.25016621 0.24941408 1 2.500114 0 0.399923 1.641511 0 2.581932 0
|
| 38 |
+
H H4 1 0.29391348 0.37401599 0.34062874 1 0.084289 0 0.104719 0.116004 0 1.005268 0
|
| 39 |
+
H H5 1 0.70498157 0.62595187 0.66029544 1 0.08749 0 0.1047 0.115919 0 1.005437 0
|
| 40 |
+
H H6 1 0.78542918 0.16926044 0.12200842 1 0.082125 0 0.105578 0.116466 0 1.003871 0
|
| 41 |
+
H H7 1 0.20735552 0.83096739 0.87485361 1 0.091532 0 0.105383 0.116877 0 1.004478 0
|
| 42 |
+
H H8 1 0.28784090 0.43926995 0.40530604 1 0.095175 0 0.093498 0.093429 0 1.044297 0
|
| 43 |
+
H H9 1 0.70800870 0.55969845 0.59639388 1 0.080267 0 0.09376 0.093625 0 1.043996 0
|
| 44 |
+
H H10 1 0.76797406 0.10598031 0.05560179 1 0.013687 0 0.093694 0.085784 0 1.037824 0
|
| 45 |
+
H H11 1 0.21450211 0.89304790 0.94204619 1 0.096218 0 0.093549 0.08972 0 1.052934 0
|
| 46 |
+
H H12 1 0.74381136 0.57655904 0.49915253 1 0.03517 0 0.097725 0.098894 0 1.009915 0
|
| 47 |
+
H H13 1 0.25037056 0.42130272 0.50251322 1 0.021048 0 0.097495 0.099041 0 1.01001 0
|
| 48 |
+
H H14 1 0.34948814 0.89882087 0.02455112 1 0.051793 0 0.103603 0.106401 0 0.99464 0
|
| 49 |
+
H H15 1 0.62975485 0.09869600 0.97675820 1 0.042981 0 0.100264 0.10164 0 1.003076 0
|
| 50 |
+
H H16 1 0.13996916 0.46417569 0.92554896 1 0.027661 0 0.103647 0.091328 0 0.986692 0
|
| 51 |
+
H H17 1 0.86728157 0.53595315 0.07428335 1 0.112797 0 0.10427 0.092155 0 0.986117 0
|
| 52 |
+
H H18 1 0.61771329 0.03687595 0.57597332 1 0.088303 0 0.104116 0.092438 0 0.986421 0
|
| 53 |
+
H H19 1 0.38766243 0.96319234 0.42369222 1 0.081078 0 0.104685 0.093078 0 0.985911 0
|
| 54 |
+
H H20 1 0.66324265 0.53714229 0.97870585 1 0.077558 0 0.102303 0.091248 0 0.994381 0
|
| 55 |
+
H H21 1 0.34396757 0.46296501 0.02112726 1 0.091201 0 0.101982 0.091486 0 0.9949 0
|
| 56 |
+
H H22 1 0.16472088 0.95883048 0.51674748 1 0.072572 0 0.10157 0.090711 0 0.995891 0
|
| 57 |
+
H H23 1 0.84045851 0.04122014 0.48292035 1 0.064756 0 0.101899 0.091156 0 0.995431 0
|
| 58 |
+
H H24 1 0.52038548 0.36726405 0.44233085 1 0.440216 0 0.30441 0.296411 0 0.951293 0
|
| 59 |
+
H H25 1 0.63693237 0.41188780 0.47695551 1 0.428899 0 0.296147 0.283231 0 0.980906 0
|
| 60 |
+
H H26 1 0.35705897 0.58579282 0.52354076 1 0.438588 0 0.296628 0.284444 0 0.978238 0
|
| 61 |
+
H H27 1 0.47508864 0.63089712 0.55738370 1 0.443604 0 0.304832 0.297433 0 0.949056 0
|
| 62 |
+
H H28 1 0.99255695 0.06848116 0.11430867 1 0.446274 0 0.298432 0.295544 0 0.971145 0
|
| 63 |
+
H H29 1 0.09387987 0.03879575 0.06620841 1 0.428921 0 0.298045 0.288576 0 0.972279 0
|
| 64 |
+
H H30 1 0.88272354 0.96659805 0.93415303 1 0.450293 0 0.298179 0.290392 0 0.985508 0
|
| 65 |
+
H H31 1 0.99427616 0.93691255 0.88653854 1 0.4408 0 0.306526 0.303916 0 0.953804 0
|
| 66 |
+
H H32 1 0.67100926 0.33519516 0.37035151 1 0.095231 0 0.109115 0.126321 0 0.999198 0
|
| 67 |
+
H H33 1 0.32777986 0.66374141 0.62939185 1 0.074231 0 0.109391 0.126566 0 0.999042 0
|
| 68 |
+
H H34 1 0.17281022 0.12675095 0.16258353 1 0.093204 0 0.110714 0.128468 0 0.995355 0
|
| 69 |
+
H H35 1 0.82924987 0.86915490 0.84303364 1 0.096421 0 0.109298 0.126717 0 0.999654 0
|
| 70 |
+
H H36 1 0.72072782 0.51126283 0.43598079 1 0.092127 0 0.103992 0.109517 0 0.994639 0
|
| 71 |
+
H H37 1 0.27340922 0.48661074 0.56570281 1 0.052365 0 0.103825 0.109159 0 0.994911 0
|
| 72 |
+
H H38 1 0.31782370 0.96599598 0.08529934 1 0.084863 0 0.10429 0.109352 0 1.002501 0
|
| 73 |
+
H H39 1 0.65861184 0.03186075 0.91583826 1 0.052736 0 0.100956 0.100287 0 1.004445 0
|
| 74 |
+
H H40 1 0.79188005 0.42050742 0.98216695 1 0.06845 0 0.103466 0.092134 0 0.988308 0
|
| 75 |
+
H H41 1 0.21539908 0.57958236 0.01767789 1 0.084549 0 0.104324 0.092931 0 0.987003 0
|
| 76 |
+
H H42 1 0.27444845 0.07675341 0.51538914 1 0.080385 0 0.102608 0.089363 0 0.991023 0
|
| 77 |
+
H H43 1 0.73073560 0.92334415 0.48429611 1 0.063259 0 0.10319 0.091619 0 0.989813 0
|
| 78 |
+
H H44 1 0.51784928 0.67479864 0.77352241 1 0.609503 0 0.356926 0.435855 0 0.845486 0
|
| 79 |
+
H H45 1 0.48369401 0.32534427 0.22621962 1 0.594138 0 0.356953 0.435981 0 0.844695 0
|
| 80 |
+
H H46 1 0.02002794 0.82451592 0.72431491 1 0.627452 0 0.355081 0.432795 0 0.849893 0
|
| 81 |
+
H H47 1 0.98105919 0.17559819 0.27580742 1 0.626549 0 0.354982 0.43304 0 0.849514 0
|
| 82 |
+
C C48 1 0.52181401 0.82649786 0.67248056 1 1.673708 0 0.274079 0.719041 0 4.161705 0
|
| 83 |
+
C C49 1 0.47983993 0.17359976 0.32721569 1 1.670838 0 0.274687 0.719953 0 4.160139 0
|
| 84 |
+
C C50 1 0.01533729 0.67358868 0.82733939 1 1.662922 0 0.27475 0.720622 0 4.158299 0
|
| 85 |
+
C C51 1 0.98761660 0.32629769 0.17232780 1 1.673431 0 0.275523 0.722264 0 4.157733 0
|
| 86 |
+
C C52 1 0.51552152 0.81229144 0.81313487 1 1.53781 0 0.266229 0.64134 0 4.094763 0
|
| 87 |
+
C C53 1 0.48583545 0.18731676 0.18697599 1 1.563166 0 0.266274 0.641263 0 4.09352 0
|
| 88 |
+
C C54 1 0.02078936 0.68645740 0.68760119 1 1.56863 0 0.265085 0.6397 0 4.097641 0
|
| 89 |
+
C C55 1 0.97954735 0.31338997 0.31229839 1 1.568214 0 0.26639 0.640672 0 4.095726 0
|
| 90 |
+
C C56 1 0.15793706 0.37957861 0.36202495 1 -0.064061 0 -0.105891 -0.135866 0 4.026772 0
|
| 91 |
+
C C57 1 0.84027620 0.61987085 0.63883099 1 -0.029036 0 -0.105212 -0.133639 0 4.025175 0
|
| 92 |
+
C C58 1 0.64933599 0.14543891 0.11635897 1 0.006097 0 -0.106041 -0.140153 0 4.037952 0
|
| 93 |
+
C C59 1 0.34333684 0.85367074 0.88257636 1 -0.026934 0 -0.10662 -0.13852 0 4.031805 0
|
| 94 |
+
C C60 1 0.15320542 0.41551491 0.39825007 1 -0.047686 0 -0.101303 -0.132024 0 4.048996 0
|
| 95 |
+
C C61 1 0.84333978 0.58339351 0.60303907 1 -0.113599 0 -0.102419 -0.133865 0 4.048937 0
|
| 96 |
+
C C62 1 0.63806572 0.11000672 0.07982687 1 -0.106153 0 -0.102484 -0.134579 0 4.064477 0
|
| 97 |
+
C C63 1 0.34916764 0.88833663 0.91978012 1 -0.092928 0 -0.103457 -0.135292 0 4.058954 0
|
| 98 |
+
C C64 1 0.97836314 0.42320960 0.42583149 1 -0.008106 0 -0.020096 -0.041202 0 3.968783 0
|
| 99 |
+
C C65 1 0.01740134 0.57516432 0.57539057 1 0.030599 0 -0.020398 -0.041512 0 3.968717 0
|
| 100 |
+
C C66 1 0.46588016 0.07734044 0.07336056 1 0.038871 0 -0.020289 -0.042906 0 3.960623 0
|
| 101 |
+
C C67 1 0.52149176 0.91950731 0.92882111 1 -0.056378 0 -0.023358 -0.049547 0 3.96997 0
|
| 102 |
+
C C68 1 0.80145286 0.39321344 0.41625716 1 0.348625 0 0.092617 0.253538 0 4.079783 0
|
| 103 |
+
C C69 1 0.19506081 0.60517694 0.58432566 1 0.380859 0 0.092938 0.255156 0 4.080687 0
|
| 104 |
+
C C70 1 0.29367687 0.08353784 0.10367526 1 0.38352 0 0.09583 0.260233 0 4.073657 0
|
| 105 |
+
C C71 1 0.69980977 0.91184093 0.90134414 1 0.439982 0 0.096928 0.264856 0 4.088183 0
|
| 106 |
+
C C72 1 0.80589141 0.35804693 0.37880097 1 0.029849 0 -0.097988 -0.212092 0 3.936022 0
|
| 107 |
+
C C73 1 0.19233678 0.64084233 0.62139620 1 0.01432 0 -0.097806 -0.212492 0 3.939041 0
|
| 108 |
+
C C74 1 0.30401371 0.12080472 0.13945732 1 0.041163 0 -0.096376 -0.20962 0 3.930665 0
|
| 109 |
+
C C75 1 0.69404953 0.87587687 0.86437332 1 -0.026069 0 -0.099106 -0.216605 0 3.933455 0
|
| 110 |
+
C C76 1 0.98162348 0.35097425 0.35201783 1 -0.055125 0 -0.020612 -0.027461 0 4.025262 0
|
| 111 |
+
C C77 1 0.01739892 0.64840940 0.64829241 1 -0.026995 0 -0.020593 -0.028005 0 4.025178 0
|
| 112 |
+
C C78 1 0.47974435 0.15050286 0.14667514 1 -0.045886 0 -0.019639 -0.024813 0 4.020952 0
|
| 113 |
+
C C79 1 0.51784937 0.84805444 0.85423421 1 -0.01643 0 -0.020668 -0.026022 0 4.029396 0
|
| 114 |
+
C C80 1 0.84080100 0.50515547 0.46484978 1 -0.099647 0 -0.096098 -0.137802 0 4.002177 0
|
| 115 |
+
C C81 1 0.15317112 0.49262844 0.53689109 1 -0.019068 0 -0.095907 -0.13818 0 4.00199 0
|
| 116 |
+
C C82 1 0.39139139 0.98097114 0.04792817 1 -0.076248 0 -0.096624 -0.138091 0 3.99441 0
|
| 117 |
+
C C83 1 0.58859815 0.01642715 0.95366797 1 -0.141474 0 -0.101518 -0.151064 0 4.022004 0
|
| 118 |
+
C C84 1 0.85398132 0.54194638 0.50035765 1 -0.046292 0 -0.095741 -0.133922 0 4.005808 0
|
| 119 |
+
C C85 1 0.14000278 0.45584902 0.50136998 1 -0.035917 0 -0.095346 -0.134044 0 4.006974 0
|
| 120 |
+
C C86 1 0.41055882 0.94283462 0.01374178 1 -0.080718 0 -0.093395 -0.131147 0 3.993582 0
|
| 121 |
+
C C87 1 0.57021278 0.05452184 0.98786331 1 -0.088955 0 -0.097833 -0.137079 0 4.016174 0
|
| 122 |
+
C C88 1 0.00993053 0.53658147 0.53716088 1 -0.040172 0 -0.011765 0.076257 0 4.014327 0
|
| 123 |
+
C C89 1 0.98435927 0.46132471 0.46445504 1 -0.000546 0 -0.013492 0.073779 0 4.017476 0
|
| 124 |
+
C C90 1 0.51032497 0.95938330 0.96584279 1 0.083302 0 -0.012056 0.082344 0 4.008925 0
|
| 125 |
+
C C91 1 0.47217276 0.03771852 0.03605403 1 0.026425 0 -0.015244 0.07149 0 4.014685 0
|
| 126 |
+
C C92 1 0.07971946 0.47952122 0.95912529 1 0.015815 0 -0.066282 -0.070763 0 3.625289 0
|
| 127 |
+
C C93 1 0.92747729 0.52058846 0.04071054 1 -0.065952 0 -0.066153 -0.071796 0 3.622775 0
|
| 128 |
+
C C94 1 0.56690146 0.02115356 0.54157827 1 -0.044182 0 -0.067044 -0.072394 0 3.627559 0
|
| 129 |
+
C C95 1 0.43827352 0.97892661 0.45809301 1 -0.032973 0 -0.06677 -0.071377 0 3.62337 0
|
| 130 |
+
C C96 1 0.88539292 0.45637507 0.98960794 1 -0.025021 0 -0.067286 -0.078541 0 3.629453 0
|
| 131 |
+
C C97 1 0.12179782 0.54373926 0.01021464 1 -0.036093 0 -0.067376 -0.077111 0 3.627453 0
|
| 132 |
+
C C98 1 0.37521574 0.04213356 0.50889061 1 -0.045873 0 -0.06927 -0.077565 0 3.635136 0
|
| 133 |
+
C C99 1 0.62996975 0.95794043 0.49079118 1 -0.019555 0 -0.068908 -0.080596 0 3.63398 0
|
| 134 |
+
C C100 1 0.98785050 0.37153014 0.12621169 1 0.052495 0 -0.049504 -0.21617 0 3.99302 0
|
| 135 |
+
C C101 1 0.01624064 0.62835641 0.87345286 1 0.225939 0 -0.047975 -0.2134 0 3.993211 0
|
| 136 |
+
C C102 1 0.48494047 0.12840480 0.37340278 1 0.232239 0 -0.04862 -0.213267 0 3.991327 0
|
| 137 |
+
C C103 1 0.51829126 0.87170063 0.62628982 1 0.063542 0 -0.049673 -0.213784 0 3.993954 0
|
| 138 |
+
C C104 1 0.19322663 0.47996554 0.01123673 1 -0.041125 0 -0.071829 -0.084089 0 3.638515 0
|
| 139 |
+
C C105 1 0.81392516 0.52013455 0.98860571 1 -0.032493 0 -0.071144 -0.080703 0 3.634273 0
|
| 140 |
+
C C106 1 0.69076556 0.02246567 0.49083876 1 -0.02164 0 -0.071422 -0.082686 0 3.633938 0
|
| 141 |
+
C C107 1 0.31441242 0.97762050 0.50882667 1 -0.028025 0 -0.070406 -0.081767 0 3.633061 0
|
| 142 |
+
C C108 1 0.99919640 0.45558713 0.04292947 1 0.104784 0 0.007485 0.121001 0 3.79842 0
|
| 143 |
+
C C109 1 0.00790142 0.54451109 0.95690400 1 0.10801 0 0.008003 0.120525 0 3.799346 0
|
| 144 |
+
C C110 1 0.49901749 0.04473754 0.45697291 1 0.122026 0 0.007358 0.121094 0 3.79855 0
|
| 145 |
+
C C111 1 0.50605414 0.95535875 0.54269673 1 0.110891 0 0.008803 0.123285 0 3.797189 0
|
| 146 |
+
C C112 1 0.99210669 0.41029119 0.08752578 1 -0.341012 0 -0.027844 -0.038485 0 4.091843 0
|
| 147 |
+
C C113 1 0.01395983 0.58971381 0.91223351 1 -0.512262 0 -0.028643 -0.039992 0 4.094202 0
|
| 148 |
+
C C114 1 0.49184796 0.08985146 0.41222790 1 -0.523955 0 -0.029777 -0.042089 0 4.094382 0
|
| 149 |
+
C C115 1 0.51263181 0.91023791 0.58744308 1 -0.355543 0 -0.030078 -0.043061 0 4.095167 0
|
| 150 |
+
N N116 1 0.62399125 0.39901752 0.44238049 1 -1.22587 0 -0.597929 -0.624698 0 3.374492 0
|
| 151 |
+
N N117 1 0.37162173 0.59897333 0.55794280 1 -1.249024 0 -0.59914 -0.628142 0 3.368787 0
|
| 152 |
+
N N118 1 0.11767200 0.05311991 0.09974598 1 -1.246029 0 -0.601329 -0.626404 0 3.343277 0
|
| 153 |
+
N N119 1 0.88021921 0.93587867 0.91205789 1 -1.257708 0 -0.599072 -0.626033 0 3.381652 0
|
| 154 |
+
O O120 1 0.34479248 0.79514635 0.80023288 1 -1.246131 0 -0.237621 -0.594096 0 2.350662 0
|
| 155 |
+
O O121 1 0.65718536 0.20539487 0.19845018 1 -1.251333 0 -0.237342 -0.591884 0 2.340016 0
|
| 156 |
+
O O122 1 0.85273178 0.69750654 0.70651627 1 -1.261276 0 -0.239375 -0.599755 0 2.353421 0
|
| 157 |
+
O O123 1 0.14788909 0.30294908 0.29311981 1 -1.262424 0 -0.239942 -0.600448 0 2.348269 0
|
| 158 |
+
O O124 1 0.69276461 0.80622465 0.68838844 1 -1.239922 0 -0.228935 -0.58225 0 2.278634 0
|
| 159 |
+
O O125 1 0.30872948 0.19445887 0.31211001 1 -1.239847 0 -0.229711 -0.582774 0 2.276608 0
|
| 160 |
+
O O126 1 0.18449055 0.68863371 0.80642306 1 -1.239361 0 -0.228483 -0.585539 0 2.284988 0
|
| 161 |
+
O O127 1 0.81829958 0.31159664 0.19330999 1 -1.242776 0 -0.229111 -0.586003 0 2.284447 0
|
| 162 |
+
O O128 1 0.68344467 0.80240480 0.79344400 1 -1.2545 0 -0.24038 -0.600879 0 2.347571 0
|
| 163 |
+
O O129 1 0.31947942 0.19693020 0.20752571 1 -1.268512 0 -0.23931 -0.600725 0 2.354742 0
|
| 164 |
+
O O130 1 0.19159341 0.70426502 0.69981082 1 -1.258954 0 -0.238928 -0.596341 0 2.34953 0
|
| 165 |
+
O O131 1 0.80931326 0.29527782 0.30004401 1 -1.257358 0 -0.239346 -0.59618 0 2.351302 0
|
| 166 |
+
O O132 1 0.84488379 0.69418342 0.81125882 1 -1.23487 0 -0.228548 -0.581845 0 2.278945 0
|
| 167 |
+
O O133 1 0.15762852 0.30533189 0.18837499 1 -1.238965 0 -0.228804 -0.582691 0 2.279532 0
|
| 168 |
+
O O134 1 0.35302446 0.81121979 0.69349120 1 -1.237851 0 -0.228678 -0.584374 0 2.28549 0
|
| 169 |
+
O O135 1 0.64760260 0.18832240 0.30535213 1 -1.242869 0 -0.228739 -0.585133 0 2.286385 0
|
| 170 |
+
O O136 1 0.51843452 0.71451554 0.75385061 1 -1.411323 0 -0.448487 -0.993714 0 2.195881 0
|
| 171 |
+
O O137 1 0.48335717 0.28558198 0.24580407 1 -1.395543 0 -0.448263 -0.993009 0 2.195616 0
|
| 172 |
+
O O138 1 0.01876424 0.78562996 0.74569852 1 -1.429271 0 -0.448237 -0.991895 0 2.194091 0
|
| 173 |
+
O O139 1 0.98292088 0.21430038 0.25406065 1 -1.428439 0 -0.447964 -0.99092 0 2.191004 0
|
qmof_database/relaxed_structures/qmof-6b7db42.cif
ADDED
|
@@ -0,0 +1,115 @@
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_GdH10C9S3N3O8
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.51954037
|
| 5 |
+
_cell_length_b 8.69348566
|
| 6 |
+
_cell_length_c 11.35943933
|
| 7 |
+
_cell_angle_alpha 104.87921207
|
| 8 |
+
_cell_angle_beta 96.72389849
|
| 9 |
+
_cell_angle_gamma 94.47508572
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural GdH10C9S3N3O8
|
| 12 |
+
_chemical_formula_sum 'Gd2 H20 C18 S6 N6 O16'
|
| 13 |
+
_cell_volume 802.39108612
|
| 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 |
+
Gd Gd0 1 0.95674238 0.83632956 0.58748028 1 0 2.174641 0 1.784479 0 0 2.086781 0 2.139206 0 0 2.141271 0 2.08391 0 0 1.464494 2.045028 0 2.182638 0
|
| 49 |
+
Gd Gd1 1 0.04325625 0.16366432 0.41252084 1 0 2.17457 0 1.784559 0 0 2.086626 0 2.139365 0 0 2.14113 0 2.084046 0 0 1.464513 2.044868 0 2.182818 0
|
| 50 |
+
H H2 1 0.13316885 0.27762644 0.06333922 1 0 0.122727 0 0.965142 0 0 0.126369 0 1.043935 0 0 0.128548 0 1.043699 0 0 0.102424 0.124748 0 1.044405 0
|
| 51 |
+
H H3 1 0.86681185 0.72237627 0.93666491 1 0 0.122634 0 0.965144 0 0 0.126335 0 1.043897 0 0 0.128499 0 1.043667 0 0 0.102343 0.124713 0 1.044367 0
|
| 52 |
+
H H4 1 0.09468945 0.07104729 0.98272104 1 0 0.139623 0 0.956491 0 0 0.15646 0 1.008608 0 0 0.158909 0 1.007733 0 0 0.112521 0.154618 0 1.009595 0
|
| 53 |
+
H H5 1 0.90530543 0.92895520 0.01728369 1 0 0.139607 0 0.956505 0 0 0.156463 0 1.008632 0 0 0.158905 0 1.007758 0 0 0.112524 0.154621 0 1.009621 0
|
| 54 |
+
H H6 1 0.51894674 0.91780371 0.22592339 1 0 0.132745 0 0.941373 0 0 0.136328 0 1.015403 0 0 0.138852 0 1.014194 0 0 0.105471 0.134716 0 1.016095 0
|
| 55 |
+
H H7 1 0.48105326 0.08220089 0.77407870 1 0 0.132737 0 0.941289 0 0 0.13636 0 1.015291 0 0 0.138883 0 1.014084 0 0 0.105491 0.134755 0 1.015986 0
|
| 56 |
+
H H8 1 0.44426701 0.01215104 0.36144866 1 0 0.163764 0 0.917371 0 0 0.178844 0 0.968516 0 0 0.18234 0 0.966366 0 0 0.121867 0.176314 0 0.970258 0
|
| 57 |
+
H H9 1 0.55573965 0.98785941 0.63855419 1 0 0.163777 0 0.917207 0 0 0.178886 0 0.968355 0 0 0.182379 0 0.966207 0 0 0.12191 0.176364 0 0.970096 0
|
| 58 |
+
H H10 1 0.06755593 0.74240703 0.15948152 1 0 0.143621 0 0.917266 0 0 0.153604 0 0.979337 0 0 0.156171 0 0.978485 0 0 0.116055 0.151723 0 0.98022 0
|
| 59 |
+
H H11 1 0.93244006 0.25758939 0.84050296 1 0 0.143572 0 0.917153 0 0 0.1536 0 0.979187 0 0 0.156167 0 0.978329 0 0 0.116052 0.151718 0 0.980072 0
|
| 60 |
+
H H12 1 0.87041349 0.79516205 0.16749898 1 0 0.150157 0 0.931274 0 0 0.15706 0 1.000078 0 0 0.159707 0 0.999182 0 0 0.120213 0.155074 0 1.001055 0
|
| 61 |
+
H H13 1 0.12959322 0.20483711 0.83249414 1 0 0.15019 0 0.931054 0 0 0.157084 0 0.999904 0 0 0.159694 0 0.999051 0 0 0.120226 0.155097 0 1.000882 0
|
| 62 |
+
H H14 1 0.80014498 0.49135778 0.54419453 1 0 0.447193 0 0.839016 0 0 0.418668 0 0.897854 0 0 0.429293 0 0.882252 0 0 0.306921 0.411058 0 0.90903 0
|
| 63 |
+
H H15 1 0.19984875 0.50864152 0.45579723 1 0 0.447222 0 0.838948 0 0 0.418675 0 0.897824 0 0 0.4293 0 0.882224 0 0 0.3069 0.411049 0 0.909019 0
|
| 64 |
+
H H16 1 0.73840506 0.58803954 0.66829751 1 0 0.430494 0 0.860387 0 0 0.394275 0 0.933682 0 0 0.40487 0 0.917966 0 0 0.299374 0.386646 0 0.94501 0
|
| 65 |
+
H H17 1 0.26160026 0.41195860 0.33169795 1 0 0.430394 0 0.860709 0 0 0.394178 0 0.933851 0 0 0.404771 0 0.918137 0 0 0.299318 0.386554 0 0.945172 0
|
| 66 |
+
H H18 1 0.12999589 0.55521071 0.63835470 1 0 0.451488 0 0.841424 0 0 0.417471 0 0.909712 0 0 0.428221 0 0.89411 0 0 0.30951 0.409844 0 0.92076 0
|
| 67 |
+
H H19 1 0.87000748 0.44477998 0.36163495 1 0 0.451437 0 0.841487 0 0 0.417392 0 0.909825 0 0 0.428148 0 0.894215 0 0 0.309456 0.409765 0 0.920866 0
|
| 68 |
+
H H20 1 0.24439824 0.72057553 0.65728541 1 0 0.45302 0 0.798995 0 0 0.430435 0 0.857384 0 0 0.439644 0 0.846765 0 0 0.328335 0.423844 0 0.864983 0
|
| 69 |
+
H H21 1 0.75561350 0.27941323 0.34269513 1 0 0.452873 0 0.799156 0 0 0.430297 0 0.857511 0 0 0.439502 0 0.846903 0 0 0.328296 0.42371 0 0.865106 0
|
| 70 |
+
C C22 1 0.16412740 0.15727686 0.06358446 1 0 -0.308534 0 3.648458 0 0 -0.337832 0 3.893892 0 0 -0.342366 0 3.899323 0 0 -0.154117 -0.334978 0 3.89068 0
|
| 71 |
+
C C23 1 0.83586822 0.84273007 0.93641576 1 0 -0.308374 0 3.648682 0 0 -0.337771 0 3.894065 0 0 -0.342319 0 3.899594 0 0 -0.154024 -0.334917 0 3.890854 0
|
| 72 |
+
C C24 1 0.51214824 0.91398671 0.32095569 1 0 -0.311083 0 3.600105 0 0 -0.342433 0 3.851347 0 0 -0.346794 0 3.854667 0 0 -0.146681 -0.339639 0 3.849161 0
|
| 73 |
+
C C25 1 0.48785480 0.08602395 0.67904945 1 0 -0.311005 0 3.600202 0 0 -0.342447 0 3.851549 0 0 -0.346796 0 3.854819 0 0 -0.146661 -0.339703 0 3.849451 0
|
| 74 |
+
C C26 1 0.11936181 0.12182034 0.17947895 1 0 0.682473 0 3.905064 0 0 0.642087 0 4.203364 0 0 0.67393 0 4.198124 0 0 0.179105 0.620681 0 4.205771 0
|
| 75 |
+
C C27 1 0.88063862 0.87817826 0.82052223 1 0 0.682424 0 3.905279 0 0 0.642172 0 4.203445 0 0 0.674011 0 4.198195 0 0 0.179119 0.620766 0 4.205851 0
|
| 76 |
+
C C28 1 0.67971764 0.94353734 0.39214506 1 0 0.766931 0 3.814312 0 0 0.720371 0 4.119781 0 0 0.754792 0 4.110271 0 0 0.226975 0.696938 0 4.125488 0
|
| 77 |
+
C C29 1 0.32031082 0.05646813 0.60786020 1 0 0.767249 0 3.813464 0 0 0.720697 0 4.118911 0 0 0.755136 0 4.109376 0 0 0.22699 0.697266 0 4.12464 0
|
| 78 |
+
C C30 1 0.48104136 0.58592887 0.23022678 1 0 0.387064 0 3.793053 0 0 0.367232 0 4.083421 0 0 0.389279 0 4.090877 0 0 0.249593 0.352471 0 4.078224 0
|
| 79 |
+
C C31 1 0.51895345 0.41407534 0.76978615 1 0 0.387364 0 3.792936 0 0 0.367532 0 4.083332 0 0 0.389576 0 4.090794 0 0 0.249777 0.352773 0 4.078131 0
|
| 80 |
+
C C32 1 0.97870220 0.74368925 0.32776360 1 0 0.753518 0 3.828584 0 0 0.704285 0 4.131652 0 0 0.738557 0 4.122648 0 0 0.222986 0.681084 0 4.136634 0
|
| 81 |
+
C C33 1 0.02130197 0.25631039 0.67223638 1 0 0.753738 0 3.828237 0 0 0.704492 0 4.131329 0 0 0.738765 0 4.122322 0 0 0.223112 0.681291 0 4.136307 0
|
| 82 |
+
C C34 1 0.46313856 0.32762216 0.11704623 1 0 0.386978 0 3.809084 0 0 0.36598 0 4.103165 0 0 0.387807 0 4.110884 0 0 0.244162 0.351407 0 4.097639 0
|
| 83 |
+
C C35 1 0.53685383 0.67239833 0.88296109 1 0 0.387177 0 3.808816 0 0 0.36613 0 4.102985 0 0 0.387959 0 4.110692 0 0 0.244183 0.351556 0 4.097464 0
|
| 84 |
+
C C36 1 0.95360420 0.71280675 0.18955000 1 0 -0.318486 0 3.640867 0 0 -0.349499 0 3.891828 0 0 -0.354369 0 3.896602 0 0 -0.142959 -0.34647 0 3.889152 0
|
| 85 |
+
C C37 1 0.04639807 0.28720141 0.81043438 1 0 -0.318429 0 3.640914 0 0 -0.349508 0 3.891988 0 0 -0.354346 0 3.896769 0 0 -0.14283 -0.34648 0 3.88932 0
|
| 86 |
+
C C38 1 0.68682390 0.49456675 0.13645843 1 0 0.386422 0 3.823408 0 0 0.36687 0 4.116012 0 0 0.388621 0 4.1237 0 0 0.248484 0.352305 0 4.110674 0
|
| 87 |
+
C C39 1 0.31318196 0.50544252 0.86356266 1 0 0.386733 0 3.823161 0 0 0.367142 0 4.115796 0 0 0.388897 0 4.12349 0 0 0.248558 0.352576 0 4.11046 0
|
| 88 |
+
S S40 1 0.88225217 0.51036106 0.10488621 1 0 0.056925 0 2.433731 0 0 0.049865 0 2.784399 0 0 0.04659 0 2.779391 0 0 0.060202 0.052162 0 2.788154 0
|
| 89 |
+
S S41 1 0.11773982 0.48963496 0.89510925 1 0 0.056863 0 2.433941 0 0 0.049849 0 2.784627 0 0 0.046564 0 2.779605 0 0 0.060196 0.052145 0 2.788381 0
|
| 90 |
+
S S42 1 0.38769098 0.73592595 0.31909371 1 0 0.085314 0 2.351965 0 0 0.079209 0 2.679395 0 0 0.075471 0 2.674864 0 0 0.069664 0.081804 0 2.682688 0
|
| 91 |
+
S S43 1 0.61229321 0.26407683 0.68091257 1 0 0.085183 0 2.352025 0 0 0.079097 0 2.679524 0 0 0.075361 0 2.674985 0 0 0.069578 0.081705 0 2.682834 0
|
| 92 |
+
S S44 1 0.36573307 0.14026748 0.03746780 1 0 0.094241 0 2.410232 0 0 0.083932 0 2.753962 0 0 0.080583 0 2.748479 0 0 0.074122 0.086296 0 2.757687 0
|
| 93 |
+
S S45 1 0.63426986 0.85974998 0.96253223 1 0 0.094262 0 2.410277 0 0 0.083985 0 2.754078 0 0 0.080637 0 2.748597 0 0 0.074153 0.086348 0 2.757806 0
|
| 94 |
+
N N46 1 0.61073254 0.34731419 0.08786002 1 0 -0.466362 0 2.997734 0 0 -0.435511 0 3.269206 0 0 -0.45297 0 3.2746 0 0 -0.339432 -0.424084 0 3.26565 0
|
| 95 |
+
N N47 1 0.38926982 0.65269346 0.91215338 1 0 -0.466505 0 2.997864 0 0 -0.43562 0 3.269353 0 0 -0.453077 0 3.274742 0 0 -0.339452 -0.424196 0 3.265804 0
|
| 96 |
+
N N48 1 0.62559670 0.62142510 0.20190311 1 0 -0.449277 0 3.028395 0 0 -0.412471 0 3.296971 0 0 -0.432379 0 3.308648 0 0 -0.320035 -0.399366 0 3.28901 0
|
| 97 |
+
N N49 1 0.37440858 0.37857778 0.79811073 1 0 -0.449682 0 3.028467 0 0 -0.412867 0 3.297101 0 0 -0.432754 0 3.308726 0 0 -0.320245 -0.399761 0 3.289139 0
|
| 98 |
+
N N50 1 0.39592950 0.43875790 0.19550968 1 0 -0.49706 0 3.018468 0 0 -0.449737 0 3.27622 0 0 -0.469378 0 3.283472 0 0 -0.323051 -0.436763 0 3.271405 0
|
| 99 |
+
N N51 1 0.60406615 0.56125205 0.80450073 1 0 -0.497291 0 3.018149 0 0 -0.449959 0 3.275946 0 0 -0.469609 0 3.283221 0 0 -0.323131 -0.436981 0 3.271129 0
|
| 100 |
+
O O52 1 0.22280285 0.09690610 0.26033930 1 0 -0.665669 0 1.980167 0 0 -0.623715 0 2.213931 0 0 -0.649082 0 2.207694 0 0 -0.372296 -0.605711 0 2.217697 0
|
| 101 |
+
O O53 1 0.77719652 0.90308418 0.73966132 1 0 -0.665725 0 1.980387 0 0 -0.623807 0 2.214075 0 0 -0.649168 0 2.207837 0 0 -0.372293 -0.605805 0 2.217838 0
|
| 102 |
+
O O54 1 0.97263403 0.12493475 0.19401974 1 0 -0.695693 0 1.938919 0 0 -0.660485 0 2.177601 0 0 -0.685077 0 2.168962 0 0 -0.393548 -0.642896 0 2.182964 0
|
| 103 |
+
O O55 1 0.02736978 0.87506575 0.80599356 1 0 -0.695598 0 1.938809 0 0 -0.660472 0 2.177481 0 0 -0.685061 0 2.168848 0 0 -0.393537 -0.642884 0 2.182834 0
|
| 104 |
+
O O56 1 0.71750828 0.86755379 0.47052787 1 0 -0.713236 0 2.037012 0 0 -0.675325 0 2.289842 0 0 -0.701089 0 2.279942 0 0 -0.384603 -0.657003 0 2.29619 0
|
| 105 |
+
O O57 1 0.28247001 0.13244102 0.52948180 1 0 -0.713322 0 2.036867 0 0 -0.675325 0 2.289633 0 0 -0.701099 0 2.279729 0 0 -0.384615 -0.657 0 2.295984 0
|
| 106 |
+
O O58 1 0.76932792 0.05072734 0.36597468 1 0 -0.726534 0 2.026031 0 0 -0.679896 0 2.273274 0 0 -0.707242 0 2.263386 0 0 -0.383267 -0.66023 0 2.279404 0
|
| 107 |
+
O O59 1 0.23067086 0.94924697 0.63401717 1 0 -0.726867 0 2.025302 0 0 -0.680278 0 2.272628 0 0 -0.70763 0 2.262707 0 0 -0.38333 -0.660592 0 2.278732 0
|
| 108 |
+
O O60 1 0.94279389 0.63849972 0.38175403 1 0 -0.671777 0 2.066355 0 0 -0.616577 0 2.300133 0 0 -0.643547 0 2.292579 0 0 -0.336292 -0.59734 0 2.304693 0
|
| 109 |
+
O O61 1 0.05720410 0.36150404 0.61823448 1 0 -0.671952 0 2.066084 0 0 -0.616734 0 2.299866 0 0 -0.6437 0 2.292304 0 0 -0.336365 -0.597497 0 2.304428 0
|
| 110 |
+
O O62 1 0.03483684 0.88560959 0.39120754 1 0 -0.802893 0 2.186103 0 0 -0.76245 0 2.452479 0 0 -0.790338 0 2.443325 0 0 -0.431024 -0.74211 0 2.458183 0
|
| 111 |
+
O O63 1 0.96517787 0.11438052 0.60879470 1 0 -0.803002 0 2.186113 0 0 -0.76252 0 2.452427 0 0 -0.79041 0 2.443274 0 0 -0.43119 -0.74218 0 2.458129 0
|
| 112 |
+
O O64 1 0.15909403 0.64499403 0.60253497 1 0 -0.879749 0 1.888159 0 0 -0.831349 0 2.075646 0 0 -0.851296 0 2.047094 0 0 -0.599003 -0.816961 0 2.095799 0
|
| 113 |
+
O O65 1 0.84089603 0.35499447 0.39745380 1 0 -0.87954 0 1.888245 0 0 -0.831121 0 2.075739 0 0 -0.851074 0 2.047185 0 0 -0.598886 -0.816731 0 2.095897 0
|
| 114 |
+
O O66 1 0.80480396 0.59661052 0.60429616 1 0 -0.902877 0 1.888904 0 0 -0.85875 0 2.073022 0 0 -0.877429 0 2.040515 0 0 -0.636192 -0.845117 0 2.096107 0
|
| 115 |
+
O O67 1 0.19521000 0.40338010 0.39569549 1 0 -0.902824 0 1.889074 0 0 -0.858658 0 2.073086 0 0 -0.877343 0 2.040589 0 0 -0.636112 -0.845003 0 2.096194 0
|
qmof_database/relaxed_structures/qmof-70814dd.cif
ADDED
|
@@ -0,0 +1,321 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Co3H58C60N2O21
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.68516911
|
| 5 |
+
_cell_length_b 13.15465008
|
| 6 |
+
_cell_length_c 34.87590562
|
| 7 |
+
_cell_angle_alpha 98.81244778
|
| 8 |
+
_cell_angle_beta 89.92985805
|
| 9 |
+
_cell_angle_gamma 113.95528274
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Co3H58C60N2O21
|
| 12 |
+
_chemical_formula_sum 'Co6 H116 C120 N4 O42'
|
| 13 |
+
_cell_volume 4416.89914001
|
| 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 0.77114677 0.63645935 0.49496865 1 1.279268 2.591916 0.66192 0.984444 2.776773 2.368962 2.546
|
| 35 |
+
Co Co1 1 0.13450233 0.36370985 0.00514152 1 1.281139 2.591527 0.662063 0.984122 2.777058 2.371307 2.546
|
| 36 |
+
Co Co2 1 0.22885956 0.36354178 0.50503211 1 1.279253 2.5919 0.661977 0.984561 2.776759 2.368913 2.546
|
| 37 |
+
Co Co3 1 0.86549356 0.63628539 0.99485860 1 1.281151 2.591522 0.662028 0.984058 2.777054 2.371226 2.546
|
| 38 |
+
Co Co4 1 0.00000642 0.50000177 0.50000151 1 1.431743 2.641581 0.688445 1.140303 2.871222 2.409272 2.633
|
| 39 |
+
Co Co5 1 0.50000664 0.49999945 0.99999976 1 1.430422 2.642375 0.688175 1.139534 2.871724 2.411678 2.634
|
| 40 |
+
H H6 1 0.41418928 0.02355295 0.20639487 1 0.066331 2e-06 0.098537 0.065276 1e-06 0.984033 0.0
|
| 41 |
+
H H7 1 0.45096360 0.12283012 0.25091954 1 0.040189 -0.0 0.099059 0.06552 -0.0 0.984956 0.0
|
| 42 |
+
H H8 1 0.82605483 0.27863683 0.23928150 1 0.046131 -1.7e-05 0.105015 0.077385 -1.4e-05 0.972598 0.0
|
| 43 |
+
H H9 1 0.74169059 0.17046456 0.26807224 1 0.073037 -1.1e-05 0.104898 0.073065 -8e-06 1.00364 0.0
|
| 44 |
+
H H10 1 0.53915332 0.27376098 0.20711728 1 0.062723 -3.2e-05 0.106784 0.080901 -2.5e-05 0.970536 0.0
|
| 45 |
+
H H11 1 0.52281708 0.17163391 0.16458617 1 0.064516 -2e-05 0.105103 0.072927 -1.6e-05 0.994857 0.0
|
| 46 |
+
H H12 1 0.72852839 0.03854145 0.20785317 1 0.048827 1e-05 0.10166 0.06865 1e-06 0.987224 0.0
|
| 47 |
+
H H13 1 0.77856761 0.14175259 0.17606324 1 0.057654 2.5e-05 0.104292 0.071622 1.3e-05 0.997682 0.0
|
| 48 |
+
H H14 1 0.89320752 0.30358887 0.31130014 1 0.037776 0.000156 0.10054 0.110459 7.4e-05 1.019367 0.0
|
| 49 |
+
H H15 1 0.95873839 0.39448919 0.38027299 1 0.100978 0.000214 0.106556 0.112122 3.9e-05 0.996159 0.0
|
| 50 |
+
H H16 1 0.62498548 0.49577715 0.38226558 1 0.094073 0.000288 0.101321 0.102951 2e-06 1.051264 0.0
|
| 51 |
+
H H17 1 0.55271465 0.40106483 0.31302773 1 0.068395 0.00016 0.102949 0.116032 7.8e-05 0.999696 0.0
|
| 52 |
+
H H18 1 0.50492724 0.31378895 0.13833181 1 0.067569 8.4e-05 0.103863 0.11678 4.9e-05 1.010302 0.0
|
| 53 |
+
H H19 1 0.53367588 0.39940881 0.07812813 1 0.163624 0.000162 0.112092 0.125976 -6.9e-05 1.00848 0.0
|
| 54 |
+
H H20 1 0.96409421 0.47565079 0.08491108 1 0.102848 0.000547 0.10897 0.114122 0.000173 1.020418 0.0
|
| 55 |
+
H H21 1 0.93767343 0.38935430 0.14568485 1 0.044179 7e-05 0.105844 0.119663 3.3e-05 1.001319 0.0
|
| 56 |
+
H H22 1 0.41068019 0.85457300 0.11259426 1 0.067713 0.000169 0.105534 0.119033 6.6e-05 0.99301 0.0
|
| 57 |
+
H H23 1 0.45571625 0.73626309 0.05531559 1 0.100329 0.0001 0.105131 0.102775 -7.8e-05 1.040224 0.0
|
| 58 |
+
H H24 1 0.88653794 0.89882284 0.08722039 1 0.065565 0.000515 0.106837 0.112096 0.000166 0.987845 0.0
|
| 59 |
+
H H25 1 0.84544112 0.01604840 0.14468240 1 0.059168 7.3e-05 0.099597 0.108227 2.4e-05 1.020775 0.0
|
| 60 |
+
H H26 1 0.55476394 0.66262081 0.53818072 1 0.139985 1.5e-05 0.107372 0.177822 -0.000156 1.027186 0.0
|
| 61 |
+
H H27 1 0.50841693 0.78013513 0.54726348 1 0.069275 -4.9e-05 0.101307 0.153248 -3.9e-05 0.995836 0.0
|
| 62 |
+
H H28 1 0.39809227 0.65288646 0.51739236 1 0.103976 -0.000475 0.10678 0.165451 -0.000626 1.01537 0.0
|
| 63 |
+
H H29 1 0.34029650 0.76714043 0.49341842 1 0.108214 9.6e-05 0.111019 0.135163 -1.7e-05 1.02886 0.0
|
| 64 |
+
H H30 1 0.43684499 0.91543258 0.49624921 1 0.039548 0.00014 0.096152 0.102135 5.1e-05 1.018174 0.0
|
| 65 |
+
H H31 1 0.36280926 0.82760728 0.45070717 1 0.063356 0.000427 0.106261 0.121024 0.000165 0.98975 0.0
|
| 66 |
+
H H32 1 0.70536768 0.84773468 0.43661112 1 0.103485 0.000219 0.113842 0.139032 -4.2e-05 0.996419 0.0
|
| 67 |
+
H H33 1 0.55180127 0.83802180 0.41270290 1 0.075615 2.5e-05 0.096409 0.106578 -1.1e-05 1.020555 0.0
|
| 68 |
+
H H34 1 0.65098048 0.96044215 0.44728269 1 0.095298 0.000127 0.098216 0.110801 3.9e-05 1.014471 0.0
|
| 69 |
+
H H35 1 0.39169938 0.97708720 0.29385107 1 0.031289 1e-06 0.098398 0.065 1e-06 0.985155 0.0
|
| 70 |
+
H H36 1 0.32836481 0.87751829 0.24943154 1 0.047902 1e-06 0.099663 0.066184 1e-06 0.985278 0.0
|
| 71 |
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H H37 1 0.54792712 0.72164680 0.26066930 1 0.042176 -1.6e-05 0.105089 0.077681 -1.3e-05 0.973058 0.0
|
| 72 |
+
H H38 1 0.57140140 0.82959241 0.23181722 1 0.072272 -1e-05 0.104655 0.073133 -8e-06 1.002623 0.0
|
| 73 |
+
H H39 1 0.26616827 0.72719944 0.29312671 1 0.069974 -1.8e-05 0.10669 0.080794 -1.3e-05 0.970724 0.0
|
| 74 |
+
H H40 1 0.35229092 0.82928690 0.33560863 1 0.071929 -2.1e-05 0.105005 0.074424 -1.7e-05 0.992836 0.0
|
| 75 |
+
H H41 1 0.69074054 0.96180311 0.29193696 1 0.075901 1.6e-05 0.102062 0.069909 4e-06 0.98651 0.0
|
| 76 |
+
H H42 1 0.63778378 0.85862494 0.32375006 1 0.072774 2.9e-05 0.104466 0.0725 1.4e-05 0.997306 0.0
|
| 77 |
+
H H43 1 0.58918417 0.69599171 0.18856732 1 0.05644 0.000154 0.100352 0.110167 7.4e-05 1.019234 0.0
|
| 78 |
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H H44 1 0.56339126 0.60525358 0.11957654 1 0.103863 0.000212 0.106654 0.111898 3.7e-05 0.996826 0.0
|
| 79 |
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H H45 1 0.12853153 0.50479219 0.11805116 1 0.115456 0.000282 0.101109 0.102437 2e-06 1.050684 0.0
|
| 80 |
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H H46 1 0.15151688 0.59947212 0.18731222 1 0.076799 0.00016 0.103006 0.116177 7.8e-05 0.999396 0.0
|
| 81 |
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H H47 1 0.19180775 0.68697014 0.36193569 1 0.051449 8.4e-05 0.103618 0.116861 4.8e-05 1.009861 0.0
|
| 82 |
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H H48 1 0.13473845 0.60085000 0.42207296 1 0.142442 0.000168 0.112318 0.126453 -6.7e-05 1.008679 0.0
|
| 83 |
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H H49 1 0.48836180 0.52390895 0.41478649 1 0.100946 0.000555 0.108943 0.114082 0.000177 1.0201 0.0
|
| 84 |
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H H50 1 0.54836479 0.61054092 0.35403959 1 0.074027 6.8e-05 0.106083 0.119536 3.4e-05 1.002392 0.0
|
| 85 |
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H H51 1 0.55681873 0.14571622 0.38730861 1 0.065807 0.00017 0.105261 0.118975 6.6e-05 0.993784 0.0
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| 86 |
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H H52 1 0.71987039 0.26408642 0.44458484 1 0.094458 0.0001 0.105433 0.102905 -7.6e-05 1.040035 0.0
|
| 87 |
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H H53 1 0.98758594 0.10061672 0.41278862 1 0.085631 0.000508 0.107051 0.112234 0.000165 0.988531 0.0
|
| 88 |
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H H54 1 0.82982061 0.98369885 0.35526816 1 0.054769 7.3e-05 0.099708 0.108726 2.3e-05 1.02074 0.0
|
| 89 |
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H H55 1 0.89267867 0.33767886 0.96189073 1 0.144984 4e-06 0.107127 0.177955 -0.000158 1.027414 0.0
|
| 90 |
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H H56 1 0.72903770 0.22003743 0.95269551 1 0.060075 -5.6e-05 0.101409 0.153671 -4.3e-05 0.994955 0.0
|
| 91 |
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H H57 1 0.74529642 0.34719803 0.98255545 1 0.054809 -0.000496 0.106797 0.165368 -0.00064 1.015455 0.0
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| 92 |
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H H58 1 0.57311916 0.23274263 0.00643430 1 0.09236 0.0001 0.111043 0.134913 -1.6e-05 1.02868 0.0
|
| 93 |
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H H59 1 0.52135885 0.08450374 0.00385767 1 0.037412 0.000119 0.095971 0.10192 4.1e-05 1.018376 0.0
|
| 94 |
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H H60 1 0.53496231 0.17291848 0.04928304 1 0.0728 0.000431 0.106348 0.121013 0.000168 0.989085 0.0
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| 95 |
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H H61 1 0.85720319 0.15231204 0.06335844 1 0.103776 0.000215 0.113706 0.13814 -4.1e-05 0.996877 0.0
|
| 96 |
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H H62 1 0.71347741 0.16247690 0.08731987 1 0.040611 4e-05 0.096314 0.106147 -7e-06 1.020304 0.0
|
| 97 |
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H H63 1 0.69000206 0.03979070 0.05281500 1 0.093141 0.000108 0.09807 0.110436 3e-05 1.014368 0.0
|
| 98 |
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H H64 1 0.58580221 0.97646342 0.79360451 1 0.066364 2e-06 0.098577 0.065301 1e-06 0.983952 0.0
|
| 99 |
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H H65 1 0.54903521 0.87718031 0.74908148 1 0.039969 -0.0 0.099078 0.065547 -0.0 0.984925 0.0
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| 100 |
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H H66 1 0.17394909 0.72135761 0.76071599 1 0.046135 -1.7e-05 0.105016 0.077438 -1.4e-05 0.972473 0.0
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| 101 |
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H H67 1 0.25830597 0.82953575 0.73192761 1 0.072993 -1.1e-05 0.104903 0.07306 -8e-06 1.003618 0.0
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| 102 |
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H H68 1 0.46083585 0.72624517 0.79288694 1 0.06252 -3.2e-05 0.106781 0.080815 -2.5e-05 0.970416 0.0
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| 103 |
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H H69 1 0.47717277 0.82837733 0.83541663 1 0.064733 -2e-05 0.105123 0.072926 -1.6e-05 0.994781 0.0
|
| 104 |
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H H70 1 0.27146708 0.96146979 0.79214963 1 0.048659 1e-05 0.101687 0.068691 1e-06 0.987307 0.0
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| 105 |
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H H71 1 0.22143628 0.85825865 0.82393927 1 0.057553 2.5e-05 0.104303 0.071675 1.3e-05 0.997751 0.0
|
| 106 |
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H H72 1 0.10679330 0.69640127 0.68870168 1 0.037698 0.000156 0.100548 0.110443 7.4e-05 1.019481 0.0
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| 107 |
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H H73 1 0.04128275 0.60551536 0.61972567 1 0.10115 0.000214 0.106591 0.112185 3.9e-05 0.996167 0.0
|
| 108 |
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H H74 1 0.37506973 0.50426372 0.61773295 1 0.094145 0.000287 0.101255 0.102883 2e-06 1.051256 0.0
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| 109 |
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H H75 1 0.44732924 0.59897773 0.68697091 1 0.068155 0.00016 0.102988 0.116065 7.8e-05 0.999515 0.0
|
| 110 |
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H H76 1 0.49506664 0.68620223 0.86165917 1 0.066871 8.4e-05 0.103894 0.116808 4.9e-05 1.010334 0.0
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| 111 |
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H H77 1 0.46634422 0.60058239 0.92186199 1 0.162731 0.000162 0.111959 0.125879 -6.9e-05 1.008258 0.0
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| 112 |
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H H78 1 0.03591957 0.52433344 0.91509067 1 0.102965 0.000546 0.10897 0.114155 0.000173 1.020308 0.0
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| 113 |
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H H79 1 0.06232307 0.61064592 0.85432044 1 0.044099 7e-05 0.105825 0.119619 3.3e-05 1.001269 0.0
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| 114 |
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H H80 1 0.58933566 0.14544341 0.88740282 1 0.067901 0.000169 0.105584 0.119117 6.6e-05 0.992985 0.0
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| 115 |
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H H81 1 0.54428395 0.26374823 0.94468233 1 0.10054 0.0001 0.105085 0.102659 -7.8e-05 1.040343 0.0
|
| 116 |
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H H82 1 0.11346365 0.10117068 0.91278106 1 0.065637 0.000515 0.106865 0.112141 0.000166 0.98774 0.0
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| 117 |
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H H83 1 0.15456707 0.98395272 0.85531921 1 0.058789 7.3e-05 0.099642 0.108369 2.4e-05 1.02076 0.0
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| 118 |
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H H84 1 0.44520946 0.33736685 0.46181809 1 0.139331 1.5e-05 0.107404 0.177785 -0.000156 1.027363 0.0
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| 119 |
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H H85 1 0.49157190 0.21986095 0.45273669 1 0.069298 -4.8e-05 0.101355 0.153317 -3.8e-05 0.995808 0.0
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| 120 |
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H H86 1 0.60188514 0.34711299 0.48260830 1 0.103742 -0.000476 0.106764 0.165392 -0.000626 1.015487 0.0
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| 121 |
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H H87 1 0.65969618 0.23287083 0.50658295 1 0.108174 9.6e-05 0.11103 0.135194 -1.7e-05 1.028719 0.0
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| 122 |
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H H88 1 0.56315766 0.08457617 0.50375086 1 0.039944 0.00014 0.096113 0.102125 5.1e-05 1.018221 0.0
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| 123 |
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H H89 1 0.63718037 0.17239977 0.54929365 1 0.06311 0.000428 0.106236 0.120966 0.000166 0.989758 0.0
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| 124 |
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H H90 1 0.29461366 0.15225389 0.56338459 1 0.103682 0.00022 0.113774 0.138927 -4.1e-05 0.996392 0.0
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| 125 |
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H H91 1 0.44817975 0.16197177 0.58729627 1 0.07553 2.5e-05 0.096466 0.106728 -1.1e-05 1.020551 0.0
|
| 126 |
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H H92 1 0.34900482 0.03955060 0.55271498 1 0.095157 0.000127 0.098244 0.110866 3.9e-05 1.014411 0.0
|
| 127 |
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H H93 1 0.60828970 0.02291312 0.70614821 1 0.03138 1e-06 0.098404 0.064984 1e-06 0.985205 0.0
|
| 128 |
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H H94 1 0.67162411 0.12247610 0.75056910 1 0.04803 1e-06 0.099671 0.06613 1e-06 0.985266 0.0
|
| 129 |
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H H95 1 0.45206393 0.27835184 0.73932959 1 0.042165 -1.6e-05 0.105041 0.077629 -1.3e-05 0.973066 0.0
|
| 130 |
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H H96 1 0.42860279 0.17041380 0.76818327 1 0.072319 -1e-05 0.104649 0.073191 -8e-06 1.00264 0.0
|
| 131 |
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H H97 1 0.73382838 0.27279919 0.70687275 1 0.069861 -1.8e-05 0.106698 0.080775 -1.3e-05 0.970794 0.0
|
| 132 |
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H H98 1 0.64770181 0.17071511 0.66439075 1 0.071926 -2.1e-05 0.104968 0.074405 -1.7e-05 0.992906 0.0
|
| 133 |
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H H99 1 0.30925688 0.03820641 0.70806716 1 0.076321 1.6e-05 0.102016 0.06984 4e-06 0.986552 0.0
|
| 134 |
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H H100 1 0.36221420 0.14136697 0.67624727 1 0.072713 2.9e-05 0.10447 0.072427 1.4e-05 0.997322 0.0
|
| 135 |
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H H101 1 0.41081305 0.30400433 0.81143514 1 0.056501 0.000154 0.100372 0.11018 7.4e-05 1.019252 0.0
|
| 136 |
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H H102 1 0.43661377 0.39475432 0.88042405 1 0.103862 0.000212 0.106636 0.111874 3.7e-05 0.996898 0.0
|
| 137 |
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H H103 1 0.87147611 0.49521154 0.88194631 1 0.115437 0.000282 0.101114 0.102371 2e-06 1.050788 0.0
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| 138 |
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H H104 1 0.84848240 0.40053925 0.81268370 1 0.076732 0.00016 0.102971 0.116132 7.8e-05 0.999447 0.0
|
| 139 |
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H H105 1 0.80817843 0.31302252 0.63806685 1 0.051532 8.4e-05 0.103612 0.116843 4.8e-05 1.009854 0.0
|
| 140 |
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H H106 1 0.86526119 0.39913589 0.57793033 1 0.142 0.000168 0.112366 0.126478 -6.7e-05 1.008564 0.0
|
| 141 |
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H H107 1 0.51163660 0.47608380 0.58521090 1 0.101045 0.000554 0.108935 0.114066 0.000177 1.020146 0.0
|
| 142 |
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H H108 1 0.45162144 0.38945183 0.64595809 1 0.073888 6.8e-05 0.106082 0.119554 3.4e-05 1.00226 0.0
|
| 143 |
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H H109 1 0.44317382 0.85427048 0.61269674 1 0.065591 0.00017 0.105281 0.119041 6.6e-05 0.993659 0.0
|
| 144 |
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H H110 1 0.28013245 0.73590963 0.55541733 1 0.094458 0.000101 0.105443 0.102879 -7.6e-05 1.040188 0.0
|
| 145 |
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H H111 1 0.01241844 0.89937678 0.58721426 1 0.085136 0.000508 0.107073 0.112296 0.000165 0.988575 0.0
|
| 146 |
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H H112 1 0.17018537 0.01629974 0.64473359 1 0.054788 7.3e-05 0.099685 0.108696 2.3e-05 1.020677 0.0
|
| 147 |
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H H113 1 0.10730035 0.66230883 0.03810664 1 0.145119 5e-06 0.107173 0.178144 -0.000157 1.02725 0.0
|
| 148 |
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H H114 1 0.27094375 0.77994764 0.04730658 1 0.059986 -5.6e-05 0.101401 0.15366 -4.3e-05 0.994989 0.0
|
| 149 |
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H H115 1 0.25467785 0.65279139 0.01743973 1 0.055018 -0.000496 0.106797 0.165412 -0.00064 1.015439 0.0
|
| 150 |
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H H116 1 0.42685122 0.76723153 0.99356399 1 0.092454 0.0001 0.111138 0.134995 -1.6e-05 1.028755 0.0
|
| 151 |
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H H117 1 0.47862316 0.91547121 0.99614353 1 0.03762 0.000119 0.096079 0.102127 4.1e-05 1.01832 0.0
|
| 152 |
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H H118 1 0.46501766 0.82705988 0.95071664 1 0.072741 0.000432 0.106283 0.120977 0.000168 0.989248 0.0
|
| 153 |
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H H119 1 0.14278782 0.84768655 0.93664360 1 0.103672 0.000215 0.113717 0.138085 -4.1e-05 0.996809 0.0
|
| 154 |
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H H120 1 0.28650778 0.83751750 0.91267991 1 0.040699 4e-05 0.096262 0.106064 -6e-06 1.02045 0.0
|
| 155 |
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H H121 1 0.30998965 0.96020365 0.94718736 1 0.09318 0.000108 0.098012 0.11037 3e-05 1.014206 0.0
|
| 156 |
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C C122 1 0.62457844 0.15235530 0.21501675 1 0.037452 1e-06 -0.019839 0.047873 -3e-06 3.807341 0.0
|
| 157 |
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C C123 1 0.49218446 0.07295869 0.23053701 1 0.441401 -3e-06 -0.066547 -0.021143 -4e-06 3.894012 0.0
|
| 158 |
+
C C124 1 0.72668425 0.22564652 0.24948669 1 0.440907 1.2e-05 -0.062907 -0.024432 -5e-06 3.864868 0.0
|
| 159 |
+
C C125 1 0.59022644 0.22561661 0.19019736 1 0.410213 1.2e-05 -0.060896 -0.023385 -1.2e-05 3.860777 0.0
|
| 160 |
+
C C126 1 0.69152842 0.08414405 0.18993319 1 0.42787 5e-06 -0.062354 -0.021597 5e-06 3.87079 0.0
|
| 161 |
+
C C127 1 0.71715385 0.34583408 0.30800989 1 0.41821 -0.001598 0.082717 0.266073 -0.001867 4.065665 -0.001
|
| 162 |
+
C C128 1 0.83301082 0.34487753 0.32654326 1 0.01411 0.001194 -0.116524 -0.234183 0.000526 4.019677 0.001
|
| 163 |
+
C C129 1 0.87076601 0.39678525 0.36526737 1 -0.041925 -0.000848 -0.080408 -0.053806 -0.001318 3.982681 0.0
|
| 164 |
+
C C130 1 0.79603612 0.45120571 0.38564064 1 -0.007693 0.009962 -0.034187 -0.070762 0.005095 3.994205 0.008
|
| 165 |
+
C C131 1 0.68235269 0.45340472 0.36627886 1 -0.126872 -0.000543 -0.088929 -0.074941 -0.001032 4.012263 0.0
|
| 166 |
+
C C132 1 0.64232057 0.40118249 0.32799657 1 0.047434 0.000818 -0.112914 -0.217912 0.000341 4.027999 0.001
|
| 167 |
+
C C133 1 0.83288779 0.50265896 0.42753829 1 1.545947 -0.001017 0.216666 0.595481 -0.002037 4.173441 0.0
|
| 168 |
+
C C134 1 0.72061407 0.34643846 0.14544848 1 0.413642 -0.002053 0.084141 0.26116 -0.002377 4.084432 -0.001
|
| 169 |
+
C C135 1 0.60557728 0.34795631 0.12665951 1 -0.026145 0.001101 -0.114798 -0.241362 0.000444 4.021884 0.001
|
| 170 |
+
C C136 1 0.62142820 0.39623206 0.09298303 1 -0.068777 -0.001341 -0.075213 -0.052196 -0.001787 3.953316 -0.001
|
| 171 |
+
C C137 1 0.75090104 0.44340279 0.07825582 1 -0.033893 0.004541 -0.029574 -0.066059 0.002175 4.003765 0.003
|
| 172 |
+
C C138 1 0.86506861 0.44106880 0.09742305 1 -0.013235 -0.000702 -0.079767 -0.066397 -0.001142 3.982307 0.0
|
| 173 |
+
C C139 1 0.85060293 0.39326175 0.13073163 1 0.016939 0.000836 -0.10644 -0.210346 0.0003 4.005921 0.001
|
| 174 |
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C C140 1 0.77219275 0.49820655 0.04343637 1 1.493003 -0.001982 0.209487 0.576559 -0.003465 4.189581 0.0
|
| 175 |
+
C C141 1 0.62472418 0.94417148 0.13149364 1 0.401365 0.000552 0.083432 0.261561 0.000264 4.071259 0.0
|
| 176 |
+
C C142 1 0.51473759 0.86501820 0.10621812 1 -0.001578 0.000348 -0.107462 -0.213122 0.000154 4.018808 0.0
|
| 177 |
+
C C143 1 0.53986013 0.80019690 0.07455775 1 0.012774 0.001148 -0.082746 -0.071884 0.000535 4.014166 0.001
|
| 178 |
+
C C144 1 0.67393231 0.81256428 0.06699747 1 -0.03325 0.00683 -0.029556 -0.064379 0.003358 3.982466 0.005
|
| 179 |
+
C C145 1 0.78264443 0.89030098 0.09278286 1 -0.026801 0.001745 -0.080633 -0.060878 0.000724 3.983984 0.001
|
| 180 |
+
C C146 1 0.75920675 0.95596586 0.12507661 1 -0.042577 0.000418 -0.116408 -0.235389 0.000133 4.025483 0.0
|
| 181 |
+
C C147 1 0.69486305 0.73922646 0.03276715 1 1.553136 0.006422 0.213129 0.600054 0.004233 4.174892 0.005
|
| 182 |
+
C C148 1 0.58141534 0.75351298 0.49098595 1 1.339337 -0.000535 0.252059 0.529423 -0.000869 4.0131 0.0
|
| 183 |
+
C C149 1 0.50610535 0.70950849 0.52545210 1 -0.171091 0.001519 -0.239029 -0.523417 0.000376 3.881497 0.001
|
| 184 |
+
C C150 1 0.41334695 0.83204604 0.47868377 1 0.253342 0.001209 -0.132188 -0.265582 0.000729 3.905108 0.001
|
| 185 |
+
C C151 1 0.61630953 0.86835884 0.44006565 1 0.197305 0.00044 -0.139289 -0.273582 0.000207 3.917994 0.0
|
| 186 |
+
C C152 1 0.47297209 0.84811289 0.28501975 1 0.060412 7e-06 -0.019703 0.048388 3e-06 3.807362 0.0
|
| 187 |
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C C153 1 0.41981176 0.92748584 0.26961223 1 0.462137 -1e-06 -0.067213 -0.021963 -1e-06 3.898305 0.0
|
| 188 |
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C C154 1 0.50140171 0.77455621 0.25050480 1 0.433252 1.3e-05 -0.062501 -0.023951 -5e-06 3.863894 0.0
|
| 189 |
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C C155 1 0.36544009 0.77513768 0.30996011 1 0.395499 2e-06 -0.060894 -0.024784 -1.9e-05 3.860429 0.0
|
| 190 |
+
C C156 1 0.60826836 0.91625143 0.30994379 1 0.38406 1e-06 -0.063729 -0.025243 0.0 3.873361 0.0
|
| 191 |
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C C157 1 0.37108159 0.65428004 0.19211243 1 0.439095 -0.001617 0.082702 0.266749 -0.001891 4.066006 -0.001
|
| 192 |
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C C158 1 0.48767158 0.65498596 0.17342092 1 -0.004923 0.001189 -0.115832 -0.232826 0.000522 4.017995 0.001
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| 193 |
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C C159 1 0.47325206 0.60313910 0.13467938 1 -0.027214 -0.000867 -0.081068 -0.054295 -0.001325 3.98302 0.0
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| 194 |
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C C160 1 0.34409239 0.54896918 0.11441006 1 -0.007723 0.00996 -0.033451 -0.070185 0.005092 3.993485 0.008
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| 195 |
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C C161 1 0.22838581 0.54698589 0.13391843 1 -0.128069 -0.000549 -0.089415 -0.075542 -0.001052 4.011812 0.0
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| 196 |
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C C162 1 0.24086683 0.59919923 0.17223009 1 -0.021597 0.000819 -0.113023 -0.21826 0.000341 4.02798 0.001
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| 197 |
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C C163 1 0.32963011 0.49751670 0.07250878 1 1.551808 -0.001071 0.217396 0.596357 -0.00211 4.172785 0.0
|
| 198 |
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C C164 1 0.37458288 0.65394760 0.35457267 1 0.446266 -0.002054 0.08439 0.262432 -0.002383 4.084153 -0.001
|
| 199 |
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C C165 1 0.25813136 0.65254985 0.37349056 1 -0.028308 0.00111 -0.114097 -0.241289 0.000449 4.02276 0.001
|
| 200 |
+
C C166 1 0.22560506 0.60400822 0.40711559 1 -0.052121 -0.001337 -0.075562 -0.052692 -0.001784 3.955181 -0.001
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| 201 |
+
C C167 1 0.30771520 0.55651097 0.42167233 1 -0.029218 0.004476 -0.030251 -0.067746 0.002145 4.003809 0.003
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| 202 |
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C C168 1 0.42413329 0.55878391 0.40238791 1 -0.036037 -0.000722 -0.079145 -0.064047 -0.001159 3.980344 0.0
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| 203 |
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C C169 1 0.45753299 0.60675455 0.36911620 1 0.001596 0.000842 -0.107296 -0.212692 0.000301 4.008134 0.001
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| 204 |
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C C170 1 0.27406095 0.50139699 0.45642653 1 1.486559 -0.001996 0.209358 0.576686 -0.003468 4.188985 0.0
|
| 205 |
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C C171 1 0.68127687 0.05604892 0.36843419 1 0.401565 0.000508 0.082622 0.261746 0.000237 4.070531 0.0
|
| 206 |
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C C172 1 0.65038533 0.13527772 0.39369974 1 -0.012985 0.000358 -0.107166 -0.213737 0.000159 4.021608 0.0
|
| 207 |
+
C C173 1 0.74005762 0.20003383 0.42535272 1 0.036093 0.001141 -0.083104 -0.07232 0.000533 4.015073 0.001
|
| 208 |
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C C174 1 0.86151535 0.18738760 0.43294118 1 0.003481 0.006782 -0.029483 -0.063625 0.003362 3.982325 0.005
|
| 209 |
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C C175 1 0.89248538 0.10945951 0.40718314 1 -0.05613 0.001738 -0.080732 -0.060527 0.000707 3.985601 0.001
|
| 210 |
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C C176 1 0.80371114 0.04392500 0.37486778 1 -0.05538 0.000443 -0.116164 -0.236303 0.000144 4.024907 0.0
|
| 211 |
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C C177 1 0.95537185 0.26062648 0.46720740 1 1.534583 0.006397 0.21255 0.598446 0.004193 4.176424 0.005
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| 212 |
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C C178 1 0.82783510 0.24662477 0.00901650 1 1.324583 -0.000649 0.252553 0.530314 -0.001017 4.010773 0.0
|
| 213 |
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C C179 1 0.79692340 0.29066992 0.97454696 1 -0.092929 0.001518 -0.238906 -0.524218 0.000368 3.88167 0.001
|
| 214 |
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C C180 1 0.58115757 0.16805995 0.02130507 1 0.261453 0.001228 -0.131664 -0.264426 0.000737 3.903668 0.001
|
| 215 |
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C C181 1 0.74756522 0.13186008 0.05995259 1 0.231657 0.00045 -0.138717 -0.271151 0.00021 3.91597 0.0
|
| 216 |
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C C182 1 0.37541723 0.84765260 0.78498412 1 0.037531 1e-06 -0.019806 0.048029 -3e-06 3.806958 0.0
|
| 217 |
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C C183 1 0.50780985 0.92704837 0.76946324 1 0.441611 -3e-06 -0.066737 -0.021385 -3e-06 3.894028 0.0
|
| 218 |
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C C184 1 0.27331910 0.77435801 0.75051341 1 0.440999 1.2e-05 -0.06292 -0.024329 -5e-06 3.864759 0.0
|
| 219 |
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C C185 1 0.40976580 0.77439378 0.80980568 1 0.409835 1.2e-05 -0.06085 -0.023175 -1.2e-05 3.860226 0.0
|
| 220 |
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C C186 1 0.30846725 0.91586385 0.81006712 1 0.428082 5e-06 -0.062408 -0.021742 5e-06 3.871191 0.0
|
| 221 |
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C C187 1 0.28287097 0.65417973 0.69199105 1 0.417138 -0.001602 0.082867 0.26653 -0.001872 4.065211 -0.001
|
| 222 |
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C C188 1 0.16699469 0.65512196 0.67345511 1 0.01434 0.001195 -0.116562 -0.234221 0.000527 4.019638 0.001
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| 223 |
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C C189 1 0.12925748 0.60321840 0.63473497 1 -0.041612 -0.000852 -0.080474 -0.053926 -0.001321 3.983115 0.0
|
| 224 |
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C C190 1 0.20398619 0.54880306 0.61435827 1 -0.007645 0.009964 -0.034184 -0.070797 0.005095 3.99394 0.008
|
| 225 |
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C C191 1 0.31769271 0.54662590 0.63372595 1 -0.127285 -0.000545 -0.088807 -0.074739 -0.001033 4.012492 0.0
|
| 226 |
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C C192 1 0.35770139 0.59884240 0.67199872 1 0.048946 0.000818 -0.113018 -0.218108 0.000341 4.028921 0.001
|
| 227 |
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C C193 1 0.16715450 0.49735232 0.57246164 1 1.545396 -0.00102 0.216563 0.595399 -0.002042 4.173547 0.0
|
| 228 |
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C C194 1 0.27938073 0.65356018 0.85455013 1 0.413723 -0.002053 0.084198 0.261121 -0.002378 4.084455 -0.001
|
| 229 |
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C C195 1 0.39442352 0.65203563 0.87333639 1 -0.025309 0.001101 -0.11473 -0.241392 0.000444 4.022076 0.001
|
| 230 |
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C C196 1 0.37858124 0.60375656 0.90700953 1 -0.068096 -0.001341 -0.075224 -0.051965 -0.001787 3.953225 -0.001
|
| 231 |
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C C197 1 0.24911594 0.55658407 0.92174093 1 -0.034009 0.004542 -0.029497 -0.06626 0.002175 4.003957 0.003
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| 232 |
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C C198 1 0.13494203 0.55892224 0.90257567 1 -0.013217 -0.000701 -0.079785 -0.066458 -0.001141 3.982776 0.0
|
| 233 |
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C C199 1 0.14939686 0.60673006 0.86927115 1 0.017009 0.000835 -0.106487 -0.210256 0.0003 4.006188 0.001
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| 234 |
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C C200 1 0.22782525 0.50177861 0.95656027 1 1.49383 -0.00198 0.209706 0.576964 -0.003464 4.189051 0.0
|
| 235 |
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C C201 1 0.37528988 0.05584323 0.86850391 1 0.40091 0.000552 0.083525 0.261717 0.000264 4.071429 0.0
|
| 236 |
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C C202 1 0.48527537 0.13499993 0.89377735 1 -0.002309 0.000348 -0.107459 -0.213125 0.000154 4.018624 0.0
|
| 237 |
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C C203 1 0.46014917 0.19981953 0.92543847 1 0.012128 0.001149 -0.082795 -0.071888 0.000536 4.014009 0.001
|
| 238 |
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C C204 1 0.32606961 0.18744113 0.93300067 1 -0.032825 0.00683 -0.029512 -0.064284 0.003357 3.982376 0.005
|
| 239 |
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C C205 1 0.21736318 0.10970271 0.90721661 1 -0.026697 0.001744 -0.080587 -0.060754 0.000724 3.983981 0.001
|
| 240 |
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C C206 1 0.24080349 0.04404122 0.87492220 1 -0.041749 0.000418 -0.116597 -0.235842 0.000133 4.025771 0.0
|
| 241 |
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C C207 1 0.30514667 0.26077211 0.96723517 1 1.553187 0.006424 0.213091 0.599843 0.004237 4.174979 0.005
|
| 242 |
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C C208 1 0.41856512 0.24647386 0.50901195 1 1.339641 -0.000534 0.251946 0.529151 -0.000868 4.013774 0.0
|
| 243 |
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C C209 1 0.49387286 0.29048506 0.47454793 1 -0.170107 0.001518 -0.239102 -0.523383 0.000376 3.881947 0.001
|
| 244 |
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C C210 1 0.58664600 0.16796016 0.52131729 1 0.253561 0.001209 -0.132085 -0.265515 0.000729 3.904861 0.001
|
| 245 |
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C C211 1 0.38367491 0.13163221 0.55993279 1 0.196931 0.000441 -0.139315 -0.273737 0.000208 3.917817 0.0
|
| 246 |
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C C212 1 0.52702531 0.15188911 0.71498020 1 0.06024 7e-06 -0.019713 0.048363 3e-06 3.807456 0.0
|
| 247 |
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C C213 1 0.58017877 0.07251364 0.73038700 1 0.461924 -1e-06 -0.067139 -0.021721 -1e-06 3.89814 0.0
|
| 248 |
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C C214 1 0.49859560 0.22544749 0.74949468 1 0.433083 1.3e-05 -0.062533 -0.024074 -5e-06 3.864032 0.0
|
| 249 |
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C C215 1 0.63455689 0.22486348 0.69003979 1 0.395721 2e-06 -0.06089 -0.024808 -1.9e-05 3.860732 0.0
|
| 250 |
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C C216 1 0.39172827 0.08374715 0.69005824 1 0.383698 1e-06 -0.063722 -0.024997 0.0 3.873334 0.0
|
| 251 |
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C C217 1 0.62891521 0.34572450 0.80788681 1 0.438975 -0.001617 0.082813 0.266827 -0.00189 4.06603 -0.001
|
| 252 |
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C C218 1 0.51232820 0.34501519 0.82657955 1 -0.00496 0.001189 -0.115858 -0.232845 0.000522 4.018005 0.001
|
| 253 |
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C C219 1 0.52674814 0.39686287 0.86532200 1 -0.027292 -0.000867 -0.081027 -0.054253 -0.001325 3.982979 0.0
|
| 254 |
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C C220 1 0.65591555 0.45103705 0.88558956 1 -0.007768 0.009961 -0.033507 -0.070299 0.005092 3.993536 0.008
|
| 255 |
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C C221 1 0.77161798 0.45301951 0.86608029 1 -0.127774 -0.000548 -0.089485 -0.07547 -0.001052 4.011775 0.0
|
| 256 |
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C C222 1 0.75913304 0.40080957 0.82776769 1 -0.021719 0.000819 -0.112953 -0.218158 0.000341 4.02778 0.001
|
| 257 |
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C C223 1 0.67037044 0.50248784 0.92749103 1 1.551799 -0.001071 0.217353 0.596355 -0.00211 4.172869 0.0
|
| 258 |
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C C224 1 0.62540416 0.34604678 0.64542855 1 0.446137 -0.002055 0.0844 0.2623 -0.002384 4.083954 -0.001
|
| 259 |
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C C225 1 0.74186173 0.34744539 0.62650928 1 -0.028356 0.00111 -0.114112 -0.241198 0.000449 4.022563 0.001
|
| 260 |
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C C226 1 0.77438775 0.39598274 0.59288714 1 -0.051465 -0.001336 -0.075609 -0.052705 -0.001783 3.955327 -0.001
|
| 261 |
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C C227 1 0.69228776 0.44348342 0.57832773 1 -0.028937 0.004476 -0.03033 -0.067883 0.002146 4.003664 0.003
|
| 262 |
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C C228 1 0.57585913 0.44120625 0.59761248 1 -0.036255 -0.000722 -0.079099 -0.063998 -0.001158 3.980558 0.0
|
| 263 |
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C C229 1 0.54245979 0.39323821 0.63088119 1 0.00158 0.000841 -0.107319 -0.212687 0.0003 4.008443 0.001
|
| 264 |
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C C230 1 0.72594181 0.49860075 0.54357545 1 1.486943 -0.001993 0.209332 0.576664 -0.003465 4.189051 0.0
|
| 265 |
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C C231 1 0.31871677 0.94394371 0.63157007 1 0.401055 0.000509 0.082677 0.261868 0.000238 4.070577 0.0
|
| 266 |
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C C232 1 0.34962013 0.86471234 0.60630609 1 -0.013014 0.000358 -0.107086 -0.213705 0.000159 4.021001 0.0
|
| 267 |
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C C233 1 0.25993939 0.79995802 0.57464777 1 0.036119 0.001142 -0.083068 -0.072227 0.000533 4.015107 0.001
|
| 268 |
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C C234 1 0.13849029 0.81260844 0.56706157 1 0.003472 0.006782 -0.029568 -0.06369 0.003362 3.982579 0.005
|
| 269 |
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C C235 1 0.10751288 0.89053485 0.59281836 1 -0.05534 0.00174 -0.080753 -0.060626 0.000708 3.985352 0.001
|
| 270 |
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C C236 1 0.19629501 0.95607017 0.62513577 1 -0.0553 0.000443 -0.116211 -0.236326 0.000144 4.024689 0.0
|
| 271 |
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C C237 1 0.04462782 0.73937632 0.53279489 1 1.534553 0.006403 0.212608 0.598472 0.004196 4.176479 0.005
|
| 272 |
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C C238 1 0.17215284 0.75337889 0.99098527 1 1.324253 -0.000648 0.252644 0.530549 -0.001016 4.010605 0.0
|
| 273 |
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C C239 1 0.20305678 0.70932195 0.02545267 1 -0.09314 0.001518 -0.238894 -0.524401 0.000368 3.881667 0.001
|
| 274 |
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C C240 1 0.41882418 0.83192010 0.97869471 1 0.261648 0.001228 -0.13183 -0.264699 0.000737 3.904056 0.001
|
| 275 |
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C C241 1 0.25242692 0.86813515 0.94004810 1 0.231786 0.00045 -0.138677 -0.270894 0.000211 3.915841 0.0
|
| 276 |
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N N242 1 0.53773428 0.81444903 0.47105647 1 -1.189249 0.005411 -0.27825 -0.02744 0.002566 3.652692 0.004
|
| 277 |
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N N243 1 0.72308135 0.18565484 0.02893263 1 -1.194589 0.005518 -0.27929 -0.029804 0.002625 3.653342 0.004
|
| 278 |
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N N244 1 0.46224895 0.18554708 0.52894256 1 -1.189296 0.00541 -0.278139 -0.027112 0.002566 3.652658 0.004
|
| 279 |
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N N245 1 0.27690411 0.81433450 0.97106657 1 -1.194618 0.00552 -0.279282 -0.03001 0.002626 3.653598 0.004
|
| 280 |
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O O246 1 0.66747228 0.29515507 0.27066910 1 -1.088951 -0.000335 -0.18086 -0.201523 -0.00033 2.571941 0.0
|
| 281 |
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O O247 1 0.71822764 0.30100482 0.17825852 1 -1.086111 -0.000555 -0.18169 -0.204822 -0.000561 2.585655 0.0
|
| 282 |
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O O248 1 0.58865987 0.00547667 0.16124082 1 -1.088979 0.000372 -0.180896 -0.203018 0.000173 2.583646 0.0
|
| 283 |
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O O249 1 0.92774793 0.48855753 0.44447262 1 -1.167601 0.061283 -0.302839 -0.575252 0.032167 2.441077 0.053
|
| 284 |
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O O250 1 0.76387380 0.55748792 0.44299789 1 -1.152538 0.087127 -0.326884 -0.581339 0.044404 2.394153 0.065
|
| 285 |
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O O251 1 0.89610779 0.55200287 0.03437266 1 -1.129249 0.089329 -0.314428 -0.554271 0.045251 2.31756 0.072
|
| 286 |
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O O252 1 0.67312322 0.49395501 0.02216863 1 -1.181174 0.09332 -0.306148 -0.600071 0.049124 2.500932 0.079
|
| 287 |
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O O253 1 0.59161050 0.67572673 0.00962172 1 -1.184446 0.050589 -0.320801 -0.599068 0.025448 2.366133 0.04
|
| 288 |
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O O254 1 0.81724241 0.74519108 0.02887692 1 -1.145045 0.102271 -0.324056 -0.571282 0.051619 2.356208 0.081
|
| 289 |
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O O255 1 0.68682012 0.73745213 0.48086840 1 -1.14857 0.066627 -0.301564 -0.524956 0.034017 2.364802 0.052
|
| 290 |
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O O256 1 0.37249722 0.70497240 0.22950564 1 -1.088702 -0.000341 -0.180777 -0.202855 -0.000337 2.572852 0.0
|
| 291 |
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O O257 1 0.41779642 0.69954319 0.32179408 1 -1.082603 -0.000512 -0.18161 -0.204753 -0.000509 2.588018 0.0
|
| 292 |
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O O258 1 0.58415407 0.99496153 0.33868294 1 -1.090968 0.000414 -0.179832 -0.201782 0.000197 2.586271 0.0
|
| 293 |
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O O259 1 0.43870164 0.51181338 0.05552670 1 -1.167215 0.061334 -0.303129 -0.575144 0.032148 2.437936 0.053
|
| 294 |
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O O260 1 0.20588353 0.44248975 0.05710440 1 -1.156025 0.087099 -0.327434 -0.58198 0.044323 2.396266 0.065
|
| 295 |
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O O261 1 0.34393837 0.44731272 0.46534869 1 -1.127196 0.089254 -0.313879 -0.554256 0.045133 2.316738 0.072
|
| 296 |
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O O262 1 0.17931927 0.50564804 0.47781197 1 -1.179444 0.093556 -0.306457 -0.600265 0.04923 2.500318 0.08
|
| 297 |
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O O263 1 0.91544938 0.32426286 0.49030050 1 -1.185704 0.051022 -0.320883 -0.598697 0.025591 2.366972 0.04
|
| 298 |
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O O264 1 0.07160343 0.25445641 0.47117683 1 -1.13877 0.102082 -0.323255 -0.57035 0.051577 2.355385 0.081
|
| 299 |
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O O265 1 0.94920491 0.26267156 0.01915659 1 -1.149898 0.067098 -0.301157 -0.524076 0.034135 2.365668 0.052
|
| 300 |
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O O266 1 0.33254540 0.70486127 0.72933142 1 -1.089378 -0.000336 -0.18089 -0.202002 -0.000331 2.572187 0.0
|
| 301 |
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O O267 1 0.28176366 0.69900557 0.82174451 1 -1.085966 -0.000555 -0.181769 -0.204895 -0.000561 2.58573 0.0
|
| 302 |
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O O268 1 0.41134476 0.99453043 0.83875742 1 -1.088344 0.000372 -0.180922 -0.203083 0.000173 2.583838 0.0
|
| 303 |
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O O269 1 0.07229504 0.51145885 0.55552589 1 -1.16742 0.061304 -0.302707 -0.575165 0.032173 2.44113 0.053
|
| 304 |
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O O270 1 0.23616829 0.44252672 0.55700310 1 -1.152386 0.087108 -0.32696 -0.581377 0.044392 2.394064 0.065
|
| 305 |
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O O271 1 0.10390592 0.44797558 0.96562186 1 -1.129739 0.089341 -0.31472 -0.554594 0.045259 2.317324 0.072
|
| 306 |
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O O272 1 0.32689014 0.50603772 0.97782990 1 -1.181393 0.093315 -0.306141 -0.600139 0.04912 2.50092 0.079
|
| 307 |
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O O273 1 0.40839943 0.32426851 0.99037839 1 -1.184689 0.050577 -0.320716 -0.59892 0.025441 2.366184 0.04
|
| 308 |
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O O274 1 0.18276118 0.25479899 0.97112862 1 -1.145018 0.102265 -0.324142 -0.571318 0.051622 2.356248 0.081
|
| 309 |
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O O275 1 0.31313696 0.26251788 0.51912648 1 -1.148636 0.066658 -0.30156 -0.525024 0.034031 2.364916 0.052
|
| 310 |
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O O276 1 0.62749881 0.29503808 0.77049253 1 -1.088444 -0.000341 -0.180793 -0.202914 -0.000337 2.572958 0.0
|
| 311 |
+
O O277 1 0.58219910 0.30045878 0.67820759 1 -1.082501 -0.000512 -0.181545 -0.204622 -0.00051 2.588197 0.0
|
| 312 |
+
O O278 1 0.41583847 0.00502516 0.66132298 1 -1.090791 0.000414 -0.179839 -0.201991 0.000197 2.586434 0.0
|
| 313 |
+
O O279 1 0.56130239 0.48819625 0.94447170 1 -1.167171 0.061325 -0.303006 -0.574976 0.03214 2.438103 0.053
|
| 314 |
+
O O280 1 0.79411968 0.55750888 0.94289506 1 -1.156081 0.087113 -0.327469 -0.582047 0.044332 2.39608 0.065
|
| 315 |
+
O O281 1 0.65606897 0.55268670 0.53465368 1 -1.127909 0.08924 -0.313815 -0.554162 0.045124 2.316717 0.072
|
| 316 |
+
O O282 1 0.82068859 0.49435054 0.52219035 1 -1.179437 0.093556 -0.306417 -0.600181 0.049229 2.500149 0.08
|
| 317 |
+
O O283 1 0.08453951 0.67573147 0.50970301 1 -1.185489 0.051034 -0.320786 -0.598591 0.025599 2.367316 0.04
|
| 318 |
+
O O284 1 0.92840480 0.74556164 0.52882293 1 -1.138738 0.102075 -0.323394 -0.570439 0.051575 2.355131 0.081
|
| 319 |
+
O O285 1 0.05078875 0.73735482 0.98084969 1 -1.149757 0.067098 -0.301251 -0.524201 0.034138 2.365559 0.052
|
| 320 |
+
O O286 1 0.52773037 0.00009118 0.24995641 1 -1.077422 4e-06 -0.225924 -0.218709 1e-06 2.57239 0.0
|
| 321 |
+
O O287 1 0.47225601 0.99990748 0.75004162 1 -1.077351 4e-06 -0.225877 -0.218656 1e-06 2.572409 0.0
|
qmof_database/relaxed_structures/qmof-70b9348.cif
ADDED
|
@@ -0,0 +1,82 @@
|
|
|
|
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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_CdH8C12(BrN)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.41415534
|
| 5 |
+
_cell_length_b 9.74622055
|
| 6 |
+
_cell_length_c 9.74618267
|
| 7 |
+
_cell_angle_alpha 66.98527597
|
| 8 |
+
_cell_angle_beta 75.82621215
|
| 9 |
+
_cell_angle_gamma 75.82608804
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH8C12(BrN)2
|
| 12 |
+
_chemical_formula_sum 'Cd2 H16 C24 Br4 N4'
|
| 13 |
+
_cell_volume 619.63217310
|
| 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 |
+
Cd Cd0 1 0.24999875 0.92735799 0.07264066 1 0 0.540694 0.660314 0 2.500269 0
|
| 34 |
+
Cd Cd1 1 0.74999999 0.07263986 0.92735771 1 0 0.540689 0.660324 0 2.500243 0
|
| 35 |
+
H H2 1 0.59235782 0.66778312 0.98819419 1 0 0.101189 0.075204 0 1.035638 0
|
| 36 |
+
H H3 1 0.90764344 0.01180648 0.33221446 1 0 0.101177 0.07517 0 1.035674 0
|
| 37 |
+
H H4 1 0.40763981 0.33221362 0.01180690 1 0 0.101167 0.075194 0 1.035639 0
|
| 38 |
+
H H5 1 0.09235735 0.98819478 0.66778214 1 0 0.10118 0.075196 0 1.035668 0
|
| 39 |
+
H H6 1 0.72375275 0.39020345 0.10229625 1 0 0.091078 0.11326 0 1.046936 0
|
| 40 |
+
H H7 1 0.77624741 0.89771005 0.60979235 1 0 0.091084 0.113267 0 1.046925 0
|
| 41 |
+
H H8 1 0.27624488 0.60979331 0.89770586 1 0 0.091095 0.113279 0 1.046906 0
|
| 42 |
+
H H9 1 0.22374846 0.10229456 0.39020282 1 0 0.091052 0.113196 0 1.047017 0
|
| 43 |
+
H H10 1 0.59013064 0.24621534 0.36800110 1 0 0.108984 0.116779 0 0.978226 0
|
| 44 |
+
H H11 1 0.90986871 0.63200422 0.75378163 1 0 0.10898 0.116791 0 0.978258 0
|
| 45 |
+
H H12 1 0.40987260 0.75378150 0.63200399 1 0 0.108988 0.116784 0 0.978271 0
|
| 46 |
+
H H13 1 0.09012323 0.36799921 0.24621375 1 0 0.108976 0.11676 0 0.97829 0
|
| 47 |
+
H H14 1 0.12566298 0.38928302 0.74987576 1 0 0.08793 0.106157 0 1.049365 0
|
| 48 |
+
H H15 1 0.37433032 0.25012574 0.61072111 1 0 0.087933 0.106163 0 1.049389 0
|
| 49 |
+
H H16 1 0.87433201 0.61071934 0.25012152 1 0 0.087921 0.106119 0 1.049349 0
|
| 50 |
+
H H17 1 0.62567243 0.74987338 0.38928418 1 0 0.087929 0.106139 0 1.049397 0
|
| 51 |
+
C C18 1 0.53752957 0.59976956 0.10345855 1 0 0.052027 0.10782 0 3.946643 0
|
| 52 |
+
C C19 1 0.96247317 0.89654285 0.40022851 1 0 0.05205 0.107869 0 3.946588 0
|
| 53 |
+
C C20 1 0.46247363 0.40022725 0.89654349 1 0 0.052028 0.107787 0 3.946567 0
|
| 54 |
+
C C21 1 0.03752762 0.10345841 0.59976809 1 0 0.052053 0.107793 0 3.946828 0
|
| 55 |
+
C C22 1 0.61035112 0.44554998 0.16776809 1 0 -0.086313 -0.125142 0 3.972816 0
|
| 56 |
+
C C23 1 0.88964798 0.83223412 0.55444740 1 0 -0.086294 -0.125089 0 3.972717 0
|
| 57 |
+
C C24 1 0.38965132 0.55445019 0.83223068 1 0 -0.086304 -0.125097 0 3.972773 0
|
| 58 |
+
C C25 1 0.11034886 0.16776595 0.44554839 1 0 -0.086257 -0.124967 0 3.972808 0
|
| 59 |
+
C C26 1 0.53702756 0.36616592 0.31498765 1 0 -0.062987 -0.069026 0 3.9217 0
|
| 60 |
+
C C27 1 0.96297125 0.68501607 0.63383143 1 0 -0.06297 -0.069114 0 3.921672 0
|
| 61 |
+
C C28 1 0.46297653 0.63383313 0.68501228 1 0 -0.063017 -0.069138 0 3.921843 0
|
| 62 |
+
C C29 1 0.03702815 0.31498518 0.36616544 1 0 -0.063009 -0.069118 0 3.921772 0
|
| 63 |
+
C C30 1 0.39359165 0.44150332 0.39856657 1 0 -0.00212 0.041379 0 4.009649 0
|
| 64 |
+
C C31 1 0.10640809 0.60143624 0.55849758 1 0 -0.00209 0.041509 0 4.009641 0
|
| 65 |
+
C C32 1 0.60641198 0.55849804 0.60143560 1 0 -0.002074 0.041574 0 4.009676 0
|
| 66 |
+
C C33 1 0.89359412 0.39856507 0.44150181 1 0 -0.002082 0.041461 0 4.009593 0
|
| 67 |
+
C C34 1 0.31865720 0.36877146 0.55396950 1 0 -0.088679 -0.11618 0 3.972638 0
|
| 68 |
+
C C35 1 0.18134070 0.44603360 0.63123011 1 0 -0.088628 -0.116069 0 3.972458 0
|
| 69 |
+
C C36 1 0.68134415 0.63122764 0.44603504 1 0 -0.088623 -0.116123 0 3.972627 0
|
| 70 |
+
C C37 1 0.81865827 0.55396999 0.36877205 1 0 -0.088677 -0.116106 0 3.972468 0
|
| 71 |
+
C C38 1 0.17485237 0.67712330 0.40324249 1 0 0.116504 0.124078 0 3.955493 0
|
| 72 |
+
C C39 1 0.32514613 0.59675953 0.32287894 1 0 0.116456 0.124134 0 3.955315 0
|
| 73 |
+
C C40 1 0.82514847 0.32287803 0.59675920 1 0 0.116484 0.124155 0 3.955374 0
|
| 74 |
+
C C41 1 0.67485191 0.40324175 0.67712126 1 0 0.116453 0.124056 0 3.955439 0
|
| 75 |
+
Br Br42 1 0.00309551 0.19148831 0.02275915 1 0 -0.259903 -0.449227 0 1.339765 0
|
| 76 |
+
Br Br43 1 0.49690243 0.97724019 0.80851066 1 0 -0.259911 -0.449236 0 1.339754 0
|
| 77 |
+
Br Br44 1 0.99690415 0.80851184 0.97724017 1 0 -0.259901 -0.449216 0 1.339751 0
|
| 78 |
+
Br Br45 1 0.50309983 0.02275428 0.19148840 1 0 -0.259897 -0.44922 0 1.339774 0
|
| 79 |
+
N N46 1 0.39745709 0.67194685 0.17766726 1 0 -0.328086 -0.255407 0 3.520519 0
|
| 80 |
+
N N47 1 0.10254695 0.82233339 0.32805144 1 0 -0.328114 -0.255431 0 3.520556 0
|
| 81 |
+
N N48 1 0.60254724 0.32805106 0.82233206 1 0 -0.328031 -0.255357 0 3.520438 0
|
| 82 |
+
N N49 1 0.89745825 0.17766676 0.67194475 1 0 -0.328132 -0.255448 0 3.520672 0
|
qmof_database/relaxed_structures/qmof-733d7ee.cif
ADDED
|
@@ -0,0 +1,141 @@
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CuH18C22(SN6)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 9.61178519
|
| 5 |
+
_cell_length_b 9.61197327
|
| 6 |
+
_cell_length_c 13.57989281
|
| 7 |
+
_cell_angle_alpha 94.82745012
|
| 8 |
+
_cell_angle_beta 94.85397581
|
| 9 |
+
_cell_angle_gamma 100.84494082
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH18C22(SN6)2
|
| 12 |
+
_chemical_formula_sum 'Cu2 H36 C44 S4 N24'
|
| 13 |
+
_cell_volume 1221.35854632
|
| 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 |
+
Cu Cu0 1 0.99999739 0.49999628 0.00000025 1 0.80803 0.766304 -0.751462 2.476241 -0.598
|
| 33 |
+
Cu Cu1 1 0.49999655 0.00000080 0.50000025 1 0.807552 0.766309 -0.751478 2.474332 -0.598
|
| 34 |
+
H H2 1 0.27214117 0.71098804 0.89598130 1 0.105017 0.120096 8.5e-05 1.013348 0.0
|
| 35 |
+
H H3 1 0.28905257 0.72797270 0.60400280 1 0.105018 0.119924 8.5e-05 1.013687 0.0
|
| 36 |
+
H H4 1 0.72785969 0.28901699 0.10400713 1 0.104995 0.120022 8.5e-05 1.013458 0.0
|
| 37 |
+
H H5 1 0.71094625 0.27202073 0.39599593 1 0.104977 0.119862 8.5e-05 1.013774 0.0
|
| 38 |
+
H H6 1 0.52239761 0.81298266 0.86437180 1 0.089874 0.09727 3.9e-05 1.028985 0.0
|
| 39 |
+
H H7 1 0.18701665 0.47768978 0.63561050 1 0.089818 0.09719 3.9e-05 1.029349 0.0
|
| 40 |
+
H H8 1 0.47760518 0.18701600 0.13561418 1 0.089922 0.097323 3.9e-05 1.028976 0.0
|
| 41 |
+
H H9 1 0.81299493 0.52230489 0.36438974 1 0.089851 0.097296 3.9e-05 1.029414 0.0
|
| 42 |
+
H H10 1 0.70141309 0.66215305 0.85366955 1 0.095277 0.092976 4.1e-05 1.051015 0.0
|
| 43 |
+
H H11 1 0.33780007 0.29861604 0.64632730 1 0.095307 0.093044 4.2e-05 1.050965 0.0
|
| 44 |
+
H H12 1 0.29858711 0.33784246 0.14632348 1 0.095268 0.093005 4.2e-05 1.050869 0.0
|
| 45 |
+
H H13 1 0.66221188 0.70138073 0.35367013 1 0.095272 0.092988 4.2e-05 1.051004 0.0
|
| 46 |
+
H H14 1 0.64192606 0.40193673 0.86687954 1 0.102653 0.120045 0.000108 1.027888 0.0
|
| 47 |
+
H H15 1 0.59800979 0.35805619 0.63313218 1 0.102674 0.119955 0.000109 1.027946 0.0
|
| 48 |
+
H H16 1 0.35807012 0.59805978 0.13311185 1 0.102678 0.120087 0.000108 1.027815 0.0
|
| 49 |
+
H H17 1 0.40200458 0.64194805 0.36686654 1 0.102682 0.119936 0.000109 1.028008 0.0
|
| 50 |
+
H H18 1 0.32080188 0.06690636 0.92469121 1 0.122669 0.090296 -0.000221 1.014718 0.0
|
| 51 |
+
H H19 1 0.93306621 0.67921817 0.57536164 1 0.122805 0.090263 -0.000221 1.014782 0.0
|
| 52 |
+
H H20 1 0.67920100 0.93309776 0.07530907 1 0.122696 0.09032 -0.000221 1.014664 0.0
|
| 53 |
+
H H21 1 0.06694278 0.32079036 0.42464659 1 0.122789 0.090267 -0.000221 1.014668 0.0
|
| 54 |
+
H H22 1 0.49812482 0.14643578 0.90229256 1 0.125573 0.095753 -4e-06 1.009283 0.0
|
| 55 |
+
H H23 1 0.85356049 0.50191167 0.59773785 1 0.125485 0.095587 -4e-06 1.009554 0.0
|
| 56 |
+
H H24 1 0.50187470 0.85356721 0.09770526 1 0.12558 0.095826 -4e-06 1.009221 0.0
|
| 57 |
+
H H25 1 0.14644864 0.49809787 0.40226602 1 0.125511 0.095594 -4e-06 1.009567 0.0
|
| 58 |
+
H H26 1 0.12832338 0.07752267 0.75358878 1 0.123362 0.126356 -0.0006 1.027478 -0.001
|
| 59 |
+
H H27 1 0.92253044 0.87161864 0.74644013 1 0.123437 0.126435 -0.0006 1.027996 -0.001
|
| 60 |
+
H H28 1 0.87167598 0.92247929 0.24641193 1 0.12334 0.126312 -0.0006 1.027474 -0.001
|
| 61 |
+
H H29 1 0.07747132 0.12838451 0.25357034 1 0.123441 0.126449 -0.0006 1.027935 -0.001
|
| 62 |
+
H H30 1 0.17095821 0.00504490 0.55729364 1 0.115339 0.111553 -0.000369 1.03843 -0.001
|
| 63 |
+
H H31 1 0.99496042 0.82883438 0.94277838 1 0.115331 0.111801 -0.000369 1.038215 -0.001
|
| 64 |
+
H H32 1 0.82903269 0.99495062 0.44270992 1 0.11533 0.111509 -0.000369 1.038354 -0.001
|
| 65 |
+
H H33 1 0.00502348 0.17115687 0.05723119 1 0.115357 0.111888 -0.000369 1.038249 -0.001
|
| 66 |
+
H H34 1 0.56702691 0.07910622 0.73374993 1 0.127907 0.100308 -0.000264 1.043876 0.0
|
| 67 |
+
H H35 1 0.92090640 0.43290207 0.76629902 1 0.127966 0.100194 -0.000265 1.04414 0.0
|
| 68 |
+
H H36 1 0.43296920 0.92088397 0.26624626 1 0.127871 0.100292 -0.000264 1.043952 0.0
|
| 69 |
+
H H37 1 0.07909029 0.56709669 0.23370283 1 0.127963 0.100234 -0.000265 1.044076 0.0
|
| 70 |
+
C C38 1 0.31703245 0.49765016 0.89624968 1 0.09142 0.111907 8e-06 4.066886 0.0
|
| 71 |
+
C C39 1 0.50236284 0.68300947 0.60377299 1 0.091492 0.11202 8e-06 4.066943 0.0
|
| 72 |
+
C C40 1 0.68297026 0.50235292 0.10375274 1 0.091417 0.111929 8e-06 4.066927 0.0
|
| 73 |
+
C C41 1 0.49764299 0.31699363 0.39622739 1 0.091468 0.111941 8e-06 4.067085 0.0
|
| 74 |
+
C C42 1 0.35149846 0.64465479 0.88867028 1 -0.085478 -0.132047 3.2e-05 3.952651 0.0
|
| 75 |
+
C C43 1 0.35536205 0.64855687 0.61133068 1 -0.085482 -0.132076 3.2e-05 3.953209 0.0
|
| 76 |
+
C C44 1 0.64850561 0.35535036 0.11132571 1 -0.085417 -0.131889 3.2e-05 3.952946 0.0
|
| 77 |
+
C C45 1 0.64464277 0.35144088 0.38866714 1 -0.085425 -0.131888 3.2e-05 3.953417 0.0
|
| 78 |
+
C C46 1 0.49028976 0.69961306 0.87164469 1 -0.098375 -0.090423 -3.2e-05 4.002329 0.0
|
| 79 |
+
C C47 1 0.30037283 0.50975225 0.62835931 1 -0.098427 -0.090416 -3.1e-05 4.003049 0.0
|
| 80 |
+
C C48 1 0.50971079 0.30038993 0.12835098 1 -0.098487 -0.090627 -3.1e-05 4.002527 0.0
|
| 81 |
+
C C49 1 0.69963663 0.49024237 0.37163860 1 -0.098517 -0.090731 -3.1e-05 4.003467 0.0
|
| 82 |
+
C C50 1 0.59299997 0.61236702 0.86419827 1 -0.091491 -0.064254 -0.0 3.979906 0.0
|
| 83 |
+
C C51 1 0.38758494 0.40702592 0.63580725 1 -0.091267 -0.064086 -0.0 3.97972 0.0
|
| 84 |
+
C C52 1 0.40700127 0.38763388 0.13580101 1 -0.091476 -0.064196 -0.0 3.979788 0.0
|
| 85 |
+
C C53 1 0.61242609 0.59297184 0.36418503 1 -0.091241 -0.063976 -0.0 3.979742 0.0
|
| 86 |
+
C C54 1 0.56065404 0.46678734 0.87127493 1 -0.092545 -0.153294 1.6e-05 3.980903 0.0
|
| 87 |
+
C C55 1 0.53318049 0.43934973 0.62873240 1 -0.092521 -0.15301 1.6e-05 3.980725 0.0
|
| 88 |
+
C C56 1 0.43934509 0.53321352 0.12872275 1 -0.09254 -0.153374 1.6e-05 3.980775 0.0
|
| 89 |
+
C C57 1 0.46683054 0.56065341 0.37126607 1 -0.092516 -0.152968 1.7e-05 3.980859 0.0
|
| 90 |
+
C C58 1 0.41958237 0.41085847 0.88612491 1 0.103528 0.079371 4e-06 4.02754 0.0
|
| 91 |
+
C C59 1 0.58913017 0.58042655 0.61390172 1 0.103325 0.079152 4e-06 4.027595 0.0
|
| 92 |
+
C C60 1 0.58041888 0.58914245 0.11387510 1 0.10355 0.079572 4e-06 4.027357 0.0
|
| 93 |
+
C C61 1 0.41088003 0.41957765 0.38609823 1 0.10335 0.079182 4e-06 4.027523 0.0
|
| 94 |
+
C C62 1 0.38442437 0.13959017 0.87972115 1 0.066716 0.008139 -0.000912 3.859615 -0.001
|
| 95 |
+
C C63 1 0.86041025 0.61554319 0.62030898 1 0.066769 0.008649 -0.000914 3.859196 -0.001
|
| 96 |
+
C C64 1 0.61557289 0.86041177 0.12027943 1 0.066703 0.008079 -0.000911 3.859637 -0.001
|
| 97 |
+
C C65 1 0.13959827 0.38446314 0.37969320 1 0.066769 0.008475 -0.000913 3.859205 -0.001
|
| 98 |
+
C C66 1 0.22323933 0.06254259 0.71978096 1 -0.003314 -0.113693 -0.002608 3.921794 -0.003
|
| 99 |
+
C C67 1 0.93745833 0.77668781 0.78024586 1 -0.003333 -0.113515 -0.002609 3.921351 -0.003
|
| 100 |
+
C C68 1 0.77675439 0.93745716 0.28021858 1 -0.003263 -0.113631 -0.002608 3.921609 -0.003
|
| 101 |
+
C C69 1 0.06253736 0.22331098 0.21976036 1 -0.003323 -0.113561 -0.002609 3.921264 -0.003
|
| 102 |
+
C C70 1 0.24658661 0.02857233 0.62312560 1 0.001104 -0.026511 -0.001531 3.993614 -0.002
|
| 103 |
+
C C71 1 0.97145197 0.75329077 0.87693409 1 0.000758 -0.027504 -0.001525 3.992752 -0.002
|
| 104 |
+
C C72 1 0.75340277 0.97142633 0.37687658 1 0.001181 -0.026342 -0.00153 3.99338 -0.002
|
| 105 |
+
C C73 1 0.02853981 0.24670373 0.12307315 1 0.000771 -0.027548 -0.001525 3.992915 -0.002
|
| 106 |
+
C C74 1 0.45415408 0.06816047 0.71091323 1 0.14529 0.104027 0.002103 3.884387 0.0
|
| 107 |
+
C C75 1 0.93185390 0.54576053 0.78913911 1 0.145384 0.104301 0.002104 3.885115 0.0
|
| 108 |
+
C C76 1 0.54584227 0.93183083 0.28908672 1 0.145267 0.10399 0.002103 3.884657 0.0
|
| 109 |
+
C C77 1 0.06813947 0.45423714 0.21086397 1 0.145362 0.104224 0.002104 3.885169 0.0
|
| 110 |
+
C C78 1 0.81855638 0.20807199 0.91794239 1 0.140198 0.263251 -0.003717 4.346727 -0.009
|
| 111 |
+
C C79 1 0.79195160 0.18145121 0.58203712 1 0.140186 0.263137 -0.003699 4.347571 -0.009
|
| 112 |
+
C C80 1 0.18143787 0.79191927 0.08205671 1 0.14021 0.263376 -0.003714 4.346862 -0.009
|
| 113 |
+
C C81 1 0.20804824 0.81855297 0.41797184 1 0.140223 0.263229 -0.003694 4.347873 -0.009
|
| 114 |
+
S S82 1 0.75307174 0.03915990 0.89757178 1 -0.162911 -0.335107 -0.014159 2.287276 -0.016
|
| 115 |
+
S S83 1 0.96081847 0.24691627 0.60240397 1 -0.162852 -0.334966 -0.014193 2.288313 -0.016
|
| 116 |
+
S S84 1 0.24692359 0.96083140 0.10243032 1 -0.16293 -0.335191 -0.014158 2.28731 -0.016
|
| 117 |
+
S S85 1 0.03917125 0.75307286 0.39759917 1 -0.1629 -0.335127 -0.01419 2.288131 -0.016
|
| 118 |
+
N N86 1 0.19068156 0.41208517 0.91294636 1 -0.189269 -0.21413 0.001465 3.381441 0.0
|
| 119 |
+
N N87 1 0.58792155 0.80936494 0.58705634 1 -0.189448 -0.214383 0.001478 3.381815 0.0
|
| 120 |
+
N N88 1 0.80932088 0.58792214 0.08705554 1 -0.189366 -0.214429 0.001465 3.381581 0.0
|
| 121 |
+
N N89 1 0.41208152 0.19064024 0.41294327 1 -0.189437 -0.214312 0.001478 3.38184 0.0
|
| 122 |
+
N N90 1 0.20789430 0.28122291 0.91272454 1 -0.074541 -0.070671 0.000122 3.153366 0.0
|
| 123 |
+
N N91 1 0.71877440 0.79211221 0.58728030 1 -0.07443 -0.070373 0.000127 3.153354 0.0
|
| 124 |
+
N N92 1 0.79210250 0.71878219 0.08727546 1 -0.074471 -0.070383 0.000122 3.153259 0.0
|
| 125 |
+
N N93 1 0.28122760 0.20789292 0.41271705 1 -0.074411 -0.07043 0.000127 3.153455 0.0
|
| 126 |
+
N N94 1 0.34608127 0.27697963 0.89719963 1 -0.139826 0.04745 2.7e-05 3.728384 0.0
|
| 127 |
+
N N95 1 0.72302342 0.65391530 0.60281850 1 -0.139738 0.04722 3.1e-05 3.727556 0.0
|
| 128 |
+
N N96 1 0.65391804 0.72302229 0.10279739 1 -0.139887 0.047165 2.7e-05 3.728488 0.0
|
| 129 |
+
N N97 1 0.27698363 0.34608886 0.39718054 1 -0.139752 0.047359 3.1e-05 3.727569 0.0
|
| 130 |
+
N N98 1 0.35547852 0.08680582 0.77445182 1 -0.242459 0.017421 -0.001121 3.751558 -0.002
|
| 131 |
+
N N99 1 0.91321109 0.64446481 0.72558985 1 -0.242669 0.01734 -0.001123 3.751462 -0.002
|
| 132 |
+
N N100 1 0.64451921 0.91319293 0.22554861 1 -0.242459 0.017436 -0.001122 3.75184 -0.002
|
| 133 |
+
N N101 1 0.08678642 0.35553824 0.27441522 1 -0.242729 0.017407 -0.001122 3.751365 -0.002
|
| 134 |
+
N N102 1 0.39052092 0.03230894 0.61900466 1 -0.358675 -0.271194 -0.059868 3.607202 -0.08
|
| 135 |
+
N N103 1 0.96771986 0.60935816 0.88103023 1 -0.358449 -0.270625 -0.059868 3.608812 -0.08
|
| 136 |
+
N N104 1 0.60947353 0.96768339 0.38099523 1 -0.358712 -0.271318 -0.059869 3.607623 -0.08
|
| 137 |
+
N N105 1 0.03226980 0.39063629 0.11897394 1 -0.358472 -0.270667 -0.059868 3.608901 -0.08
|
| 138 |
+
N N106 1 0.86370149 0.33265957 0.93275533 1 -0.420913 -0.498242 -0.042926 3.349297 -0.054
|
| 139 |
+
N N107 1 0.66736550 0.13629907 0.56722056 1 -0.420971 -0.498122 -0.042906 3.349017 -0.054
|
| 140 |
+
N N108 1 0.13629540 0.66733487 0.06724040 1 -0.420965 -0.498384 -0.04293 3.349543 -0.054
|
| 141 |
+
N N109 1 0.33261865 0.86371116 0.43277681 1 -0.420981 -0.498003 -0.042905 3.349304 -0.054
|
qmof_database/relaxed_structures/qmof-7ef70f6.cif
ADDED
|
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH17C24N3O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 10.22898989
|
| 5 |
+
_cell_length_b 14.70732014
|
| 6 |
+
_cell_length_c 16.72949970
|
| 7 |
+
_cell_angle_alpha 89.99956275
|
| 8 |
+
_cell_angle_beta 94.38621445
|
| 9 |
+
_cell_angle_gamma 90.00115117
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH17C24N3O5
|
| 12 |
+
_chemical_formula_sum 'Cd4 H68 C96 N12 O20'
|
| 13 |
+
_cell_volume 2509.43189366
|
| 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 |
+
Cd Cd0 1 0.22100353 0.36794767 0.28215838 1 1.241334 0 0.752734 0.784103 0 2.233364 0
|
| 35 |
+
Cd Cd1 1 0.77899233 0.86795460 0.21784128 1 1.241288 0 0.752696 0.784046 0 2.233475 0
|
| 36 |
+
Cd Cd2 1 0.77900089 0.63205553 0.71783945 1 1.241323 0 0.752741 0.784104 0 2.233372 0
|
| 37 |
+
Cd Cd3 1 0.22100912 0.13205132 0.78216179 1 1.241433 0 0.752765 0.784142 0 2.233295 0
|
| 38 |
+
H H4 1 0.04474921 0.60092263 0.49956583 1 0.077087 0 0.110752 0.11548 0 1.011941 0
|
| 39 |
+
H H5 1 0.95525198 0.10092926 0.00042328 1 0.077452 0 0.110788 0.115538 0 1.011847 0
|
| 40 |
+
H H6 1 0.95526402 0.39907785 0.50043483 1 0.078081 0 0.110761 0.115504 0 1.011867 0
|
| 41 |
+
H H7 1 0.04473971 0.89907394 0.99957035 1 0.077265 0 0.110777 0.115518 0 1.011872 0
|
| 42 |
+
H H8 1 0.44120912 0.47451265 0.39425080 1 0.159412 0 0.115761 0.099821 0 1.040426 0
|
| 43 |
+
H H9 1 0.55880731 0.97450798 0.10576113 1 0.159623 0 0.115718 0.099829 0 1.040368 0
|
| 44 |
+
H H10 1 0.55879726 0.52548782 0.60574653 1 0.159308 0 0.115752 0.099775 0 1.040481 0
|
| 45 |
+
H H11 1 0.44118536 0.02549318 0.89423135 1 0.160599 0 0.115733 0.099868 0 1.040254 0
|
| 46 |
+
H H12 1 0.40337687 0.16583688 0.53872114 1 0.137433 0 0.10841 0.125534 0 1.026372 0
|
| 47 |
+
H H13 1 0.59662721 0.66583564 0.96128079 1 0.137603 0 0.108406 0.125497 0 1.026413 0
|
| 48 |
+
H H14 1 0.59661576 0.83415068 0.46127971 1 0.137409 0 0.1084 0.125563 0 1.026323 0
|
| 49 |
+
H H15 1 0.40337717 0.33415736 0.03872422 1 0.137457 0 0.108366 0.125485 0 1.02637 0
|
| 50 |
+
H H16 1 0.46627697 0.59971737 0.49603611 1 0.090069 0 0.106579 0.10726 0 1.020322 0
|
| 51 |
+
H H17 1 0.53372702 0.09970987 0.00397525 1 0.090164 0 0.106571 0.107237 0 1.020338 0
|
| 52 |
+
H H18 1 0.53373824 0.40028583 0.50396105 1 0.090099 0 0.106615 0.107255 0 1.02044 0
|
| 53 |
+
H H19 1 0.46626859 0.90029333 0.99601916 1 0.090018 0 0.106607 0.107269 0 1.020326 0
|
| 54 |
+
H H20 1 0.36973092 0.69983648 0.58949728 1 0.08573 0 0.10414 0.105831 0 1.022632 0
|
| 55 |
+
H H21 1 0.63026137 0.19983143 0.91050385 1 0.085821 0 0.104189 0.105881 0 1.022698 0
|
| 56 |
+
H H22 1 0.63029021 0.30017012 0.41049359 1 0.085827 0 0.104081 0.105739 0 1.022793 0
|
| 57 |
+
H H23 1 0.36972831 0.80017381 0.08949865 1 0.085979 0 0.104153 0.1058 0 1.022722 0
|
| 58 |
+
H H24 1 0.30029195 0.29799039 0.46678077 1 0.074785 0 0.115911 0.085534 0 0.990046 0
|
| 59 |
+
H H25 1 0.69970782 0.79799312 0.03322133 1 0.074785 0 0.115891 0.085544 0 0.989867 0
|
| 60 |
+
H H26 1 0.69971829 0.70200601 0.53322811 1 0.074839 0 0.115892 0.085534 0 0.989971 0
|
| 61 |
+
H H27 1 0.30027695 0.20200736 0.96678332 1 0.074751 0 0.115897 0.085533 0 0.989954 0
|
| 62 |
+
H H28 1 0.03842551 0.47614096 0.39785648 1 0.142998 0 0.117267 0.103891 0 1.035008 0
|
| 63 |
+
H H29 1 0.96158616 0.97614811 0.10213608 1 0.143072 0 0.117306 0.103911 0 1.034932 0
|
| 64 |
+
H H30 1 0.96157889 0.52386020 0.60214434 1 0.143075 0 0.117292 0.103963 0 1.035003 0
|
| 65 |
+
H H31 1 0.03840846 0.02385373 0.89785829 1 0.14298 0 0.117304 0.103848 0 1.035012 0
|
| 66 |
+
H H32 1 0.56937441 0.22562929 0.10274240 1 0.058289 0 0.105377 0.127167 0 1.027696 0
|
| 67 |
+
H H33 1 0.43061444 0.72566641 0.39727339 1 0.059633 0 0.105353 0.127195 0 1.027877 0
|
| 68 |
+
H H34 1 0.43062500 0.77434332 0.89727552 1 0.059381 0 0.105352 0.127175 0 1.02784 0
|
| 69 |
+
H H35 1 0.56939493 0.27433067 0.60271453 1 0.060322 0 0.105344 0.12719 0 1.027902 0
|
| 70 |
+
H H36 1 0.07777354 0.73867109 0.54012027 1 0.083235 0 0.108024 0.105069 0 0.993122 0
|
| 71 |
+
H H37 1 0.92222189 0.23867039 0.95986224 1 0.083316 0 0.108026 0.105055 0 0.993234 0
|
| 72 |
+
H H38 1 0.92224064 0.26132803 0.45988462 1 0.083377 0 0.107989 0.105091 0 0.993135 0
|
| 73 |
+
H H39 1 0.07776881 0.76133349 0.04013313 1 0.083261 0 0.10801 0.105058 0 0.993193 0
|
| 74 |
+
H H40 1 0.39584766 0.82260992 0.65596120 1 0.093411 0 0.106613 0.113852 0 1.015208 0
|
| 75 |
+
H H41 1 0.60413730 0.32260850 0.84403639 1 0.093482 0 0.106612 0.113871 0 1.015045 0
|
| 76 |
+
H H42 1 0.60416755 0.17738716 0.34403716 1 0.093651 0 0.106659 0.113898 0 1.015209 0
|
| 77 |
+
H H43 1 0.39584645 0.67740149 0.15597658 1 0.093253 0 0.106665 0.113923 0 1.015054 0
|
| 78 |
+
H H44 1 0.34288776 0.01443802 0.31615409 1 0.117119 0 0.11084 0.124613 0 1.004794 0
|
| 79 |
+
H H45 1 0.65710506 0.51443606 0.18384892 1 0.117175 0 0.110795 0.12459 0 1.004674 0
|
| 80 |
+
H H46 1 0.65710197 0.98556586 0.68383885 1 0.117311 0 0.110824 0.12459 0 1.004751 0
|
| 81 |
+
H H47 1 0.34289834 0.48556646 0.81615783 1 0.11725 0 0.110829 0.12461 0 1.004707 0
|
| 82 |
+
H H48 1 0.84023353 0.21830079 0.11154491 1 0.102934 0 0.104887 0.129822 0 1.039605 0
|
| 83 |
+
H H49 1 0.15976096 0.71834778 0.38847957 1 0.103303 0 0.104863 0.12987 0 1.03971 0
|
| 84 |
+
H H50 1 0.15976586 0.78166025 0.88847719 1 0.102917 0 0.104869 0.129797 0 1.039745 0
|
| 85 |
+
H H51 1 0.84024740 0.28164862 0.61151368 1 0.103199 0 0.104869 0.129769 0 1.039724 0
|
| 86 |
+
H H52 1 0.23635497 0.15384295 0.25506193 1 0.129406 0 0.125638 0.104426 0 0.966346 0
|
| 87 |
+
H H53 1 0.76363390 0.65384467 0.24494177 1 0.129349 0 0.125605 0.104461 0 0.966385 0
|
| 88 |
+
H H54 1 0.76364748 0.84617249 0.74493700 1 0.129361 0 0.125648 0.104479 0 0.966298 0
|
| 89 |
+
H H55 1 0.23635086 0.34616193 0.75506527 1 0.129433 0 0.12564 0.104431 0 0.966361 0
|
| 90 |
+
H H56 1 0.39863451 0.96671062 0.73347612 1 0.091129 0 0.113161 0.084324 0 1.010643 0
|
| 91 |
+
H H57 1 0.60135352 0.46670783 0.76651650 1 0.091685 0 0.11318 0.084375 0 1.010547 0
|
| 92 |
+
H H58 1 0.60139148 0.03328850 0.26652038 1 0.091309 0 0.113195 0.084363 0 1.010728 0
|
| 93 |
+
H H59 1 0.39862142 0.53329877 0.23349185 1 0.091167 0 0.11317 0.08437 0 1.010736 0
|
| 94 |
+
H H60 1 0.00229121 0.00994166 0.67782166 1 0.079356 0 0.115749 0.085216 0 1.006772 0
|
| 95 |
+
H H61 1 0.99770176 0.50993578 0.82215684 1 0.079028 0 0.115778 0.085302 0 1.006718 0
|
| 96 |
+
H H62 1 0.99772983 0.99005677 0.32218715 1 0.079107 0 0.115821 0.085306 0 1.0067 0
|
| 97 |
+
H H63 1 0.00228118 0.49005926 0.17782023 1 0.079278 0 0.115745 0.085242 0 1.006679 0
|
| 98 |
+
H H64 1 0.98122724 0.86691946 0.59714405 1 0.115502 0 0.107914 0.115693 0 1.004991 0
|
| 99 |
+
H H65 1 0.01876592 0.36691334 0.90283273 1 0.11616 0 0.107824 0.115558 0 1.005003 0
|
| 100 |
+
H H66 1 0.01878301 0.13307898 0.40286304 1 0.115373 0 0.107872 0.115654 0 1.005197 0
|
| 101 |
+
H H67 1 0.98122878 0.63308374 0.09714729 1 0.11546 0 0.107881 0.115675 0 1.00506 0
|
| 102 |
+
H H68 1 0.45149034 0.93808785 0.42932912 1 0.075758 0 0.103537 0.10189 0 1.023935 0
|
| 103 |
+
H H69 1 0.54850554 0.43808471 0.07066889 1 0.075809 0 0.103579 0.10195 0 1.023821 0
|
| 104 |
+
H H70 1 0.54847978 0.06190175 0.57066466 1 0.075628 0 0.103528 0.101946 0 1.023927 0
|
| 105 |
+
H H71 1 0.45151453 0.56190489 0.92933747 1 0.075645 0 0.103542 0.101941 0 1.023841 0
|
| 106 |
+
C C72 1 0.13569550 0.57508249 0.47846220 1 -0.116574 0 -0.077884 -0.168046 0 3.918706 0
|
| 107 |
+
C C73 1 0.86430103 0.07508833 0.02152984 1 -0.116914 0 -0.077745 -0.167854 0 3.918631 0
|
| 108 |
+
C C74 1 0.86430988 0.42492003 0.52153987 1 -0.117689 0 -0.077819 -0.16796 0 3.918686 0
|
| 109 |
+
C C75 1 0.13568674 0.92491759 0.97846181 1 -0.116892 0 -0.077873 -0.16817 0 3.918893 0
|
| 110 |
+
C C76 1 0.60578836 0.31399391 0.20712096 1 0.366945 0 0.055821 0.061313 0 3.971021 0
|
| 111 |
+
C C77 1 0.39419811 0.81401787 0.29288577 1 0.366937 0 0.055874 0.0611 0 3.970978 0
|
| 112 |
+
C C78 1 0.39421799 0.68599909 0.79288294 1 0.367439 0 0.055872 0.061363 0 3.970743 0
|
| 113 |
+
C C79 1 0.60580434 0.18599349 0.70711257 1 0.367365 0 0.055905 0.061384 0 3.970888 0
|
| 114 |
+
C C80 1 0.95683918 0.32940962 0.24612270 1 1.602902 0 0.173863 0.50808 0 4.346164 0
|
| 115 |
+
C C81 1 0.04315159 0.82941879 0.25389430 1 1.603336 0 0.17403 0.508425 0 4.346337 0
|
| 116 |
+
C C82 1 0.04317111 0.67058406 0.75387662 1 1.60294 0 0.173821 0.507888 0 4.346177 0
|
| 117 |
+
C C83 1 0.95684296 0.17058849 0.74611561 1 1.602961 0 0.173928 0.508293 0 4.346216 0
|
| 118 |
+
C C84 1 0.35667130 0.50382115 0.42072664 1 0.415292 0 0.037979 0.072726 0 3.971517 0
|
| 119 |
+
C C85 1 0.64333789 0.00381928 0.07927663 1 0.414493 0 0.038104 0.072789 0 3.971321 0
|
| 120 |
+
C C86 1 0.64333116 0.49618204 0.57926931 1 0.414987 0 0.038103 0.072859 0 3.971517 0
|
| 121 |
+
C C87 1 0.35665479 0.99618188 0.92071644 1 0.412403 0 0.038105 0.07291 0 3.9711 0
|
| 122 |
+
C C88 1 0.18706805 0.83208077 0.61878412 1 0.003706 0 0.011025 0.150061 0 4.014325 0
|
| 123 |
+
C C89 1 0.81292410 0.33207788 0.88120001 1 0.004251 0 0.010861 0.14973 0 4.014529 0
|
| 124 |
+
C C90 1 0.81294225 0.16791835 0.38121280 1 0.00342 0 0.011083 0.149997 0 4.014664 0
|
| 125 |
+
C C91 1 0.18707052 0.66792600 0.11879616 1 0.003613 0 0.011056 0.150139 0 4.014525 0
|
| 126 |
+
C C92 1 0.38970511 0.07879013 0.43196197 1 -0.046002 0 0.009715 0.147475 0 4.016175 0
|
| 127 |
+
C C93 1 0.61028951 0.57879060 0.06804011 1 -0.046472 0 0.009755 0.14755 0 4.016147 0
|
| 128 |
+
C C94 1 0.61027479 0.92120151 0.56803587 1 -0.046276 0 0.009698 0.147481 0 4.016371 0
|
| 129 |
+
C C95 1 0.38971879 0.42120580 0.93196628 1 -0.046745 0 0.009738 0.147332 0 4.016445 0
|
| 130 |
+
C C96 1 0.37265032 0.15990997 0.47500107 1 -0.077573 0 -0.079462 -0.170167 0 3.896794 0
|
| 131 |
+
C C97 1 0.62735345 0.65991243 0.02499973 1 -0.07824 0 -0.079422 -0.170092 0 3.896914 0
|
| 132 |
+
C C98 1 0.62734134 0.84008235 0.52499913 1 -0.07791 0 -0.079411 -0.170262 0 3.897018 0
|
| 133 |
+
C C99 1 0.37265387 0.34008261 0.97500661 1 -0.078086 0 -0.079358 -0.170012 0 3.89675 0
|
| 134 |
+
C C100 1 0.36939676 0.57342239 0.47683200 1 -0.000618 0 -0.081394 -0.171364 0 3.936617 0
|
| 135 |
+
C C101 1 0.63060457 0.07342152 0.02316985 1 -0.00042 0 -0.081377 -0.171284 0 3.936863 0
|
| 136 |
+
C C102 1 0.63060765 0.42657809 0.52316703 1 -0.00041 0 -0.081607 -0.171472 0 3.937067 0
|
| 137 |
+
C C103 1 0.36938809 0.92658304 0.97682562 1 0.00034 0 -0.081514 -0.171594 0 3.93682 0
|
| 138 |
+
C C104 1 0.25745541 0.61205665 0.50668649 1 0.029892 0 0.01407 0.157477 0 4.001764 0
|
| 139 |
+
C C105 1 0.74253151 0.11205719 0.99331017 1 0.029798 0 0.014003 0.15731 0 4.002281 0
|
| 140 |
+
C C106 1 0.74253824 0.38795131 0.49330723 1 0.03002 0 0.01425 0.157564 0 4.001901 0
|
| 141 |
+
C C107 1 0.25745724 0.88794873 0.00668451 1 0.030309 0 0.01426 0.157846 0 4.001747 0
|
| 142 |
+
C C108 1 0.27193041 0.69016999 0.55971661 1 -0.036286 0 -0.073736 -0.102684 0 3.929496 0
|
| 143 |
+
C C109 1 0.72806066 0.19016673 0.94027975 1 -0.037005 0 -0.073784 -0.102648 0 3.930017 0
|
| 144 |
+
C C110 1 0.72808876 0.30983321 0.44027417 1 -0.036942 0 -0.073742 -0.102588 0 3.929839 0
|
| 145 |
+
C C111 1 0.27192904 0.80984055 0.05972096 1 -0.036905 0 -0.073791 -0.102681 0 3.929483 0
|
| 146 |
+
C C112 1 0.31269182 0.23370767 0.43554553 1 0.512733 0 0.042972 0.085353 0 3.985976 0
|
| 147 |
+
C C113 1 0.68730321 0.73370790 0.06445676 1 0.513345 0 0.042935 0.085289 0 3.98599 0
|
| 148 |
+
C C114 1 0.68730963 0.76629077 0.56445694 1 0.513177 0 0.042881 0.08537 0 3.985964 0
|
| 149 |
+
C C115 1 0.31268449 0.26629190 0.93554983 1 0.513265 0 0.042839 0.085239 0 3.986025 0
|
| 150 |
+
C C116 1 0.13092881 0.50508015 0.42270028 1 0.476062 0 0.040904 0.078319 0 3.9521 0
|
| 151 |
+
C C117 1 0.86907850 0.00508283 0.07729452 1 0.47597 0 0.040779 0.078099 0 3.9521 0
|
| 152 |
+
C C118 1 0.86907463 0.49492441 0.57729810 1 0.476009 0 0.040812 0.078171 0 3.952224 0
|
| 153 |
+
C C119 1 0.13091221 0.99491628 0.92269906 1 0.475912 0 0.040798 0.0783 0 3.952173 0
|
| 154 |
+
C C120 1 0.63888703 0.25937945 0.14484285 1 0.018893 0 -0.114595 -0.19187 0 4.036502 0
|
| 155 |
+
C C121 1 0.36110080 0.75941529 0.35517506 1 0.017832 0 -0.114607 -0.191919 0 4.036877 0
|
| 156 |
+
C C122 1 0.36111632 0.74059520 0.85517287 1 0.017704 0 -0.114579 -0.191938 0 4.036753 0
|
| 157 |
+
C C123 1 0.63890265 0.24058791 0.64482093 1 0.017003 0 -0.114675 -0.192094 0 4.036874 0
|
| 158 |
+
C C124 1 0.82197014 0.30788484 0.21382194 1 0.349537 0 0.063272 0.084827 0 3.933834 0
|
| 159 |
+
C C125 1 0.17801416 0.80790853 0.28619250 1 0.349281 0 0.063107 0.084533 0 3.933628 0
|
| 160 |
+
C C126 1 0.17803618 0.69209728 0.78618615 1 0.349381 0 0.063164 0.084739 0 3.933742 0
|
| 161 |
+
C C127 1 0.82198632 0.19209739 0.71380933 1 0.349295 0 0.06319 0.084651 0 3.93378 0
|
| 162 |
+
C C128 1 0.47695067 0.33910555 0.23469644 1 1.592713 0 0.172646 0.502148 0 4.360403 0
|
| 163 |
+
C C129 1 0.52304732 0.83911593 0.26530531 1 1.592512 0 0.172761 0.502285 0 4.360297 0
|
| 164 |
+
C C130 1 0.52305569 0.66089765 0.76530448 1 1.592833 0 0.172687 0.502155 0 4.360428 0
|
| 165 |
+
C C131 1 0.47695514 0.16089407 0.73469243 1 1.592942 0 0.17266 0.501996 0 4.360414 0
|
| 166 |
+
C C132 1 0.17485339 0.75001701 0.57045766 1 0.008185 0 -0.072601 -0.100138 0 3.94035 0
|
| 167 |
+
C C133 1 0.82513252 0.25001249 0.92953089 1 0.008719 0 -0.072598 -0.100158 0 3.940824 0
|
| 168 |
+
C C134 1 0.82515693 0.24998687 0.42953748 1 0.008739 0 -0.072569 -0.100207 0 3.940691 0
|
| 169 |
+
C C135 1 0.17485228 0.74999071 0.07046719 1 0.008809 0 -0.072629 -0.100249 0 3.940421 0
|
| 170 |
+
C C136 1 0.30572895 0.86154703 0.65864714 1 -0.081759 0 -0.081356 -0.167033 0 3.928089 0
|
| 171 |
+
C C137 1 0.69425615 0.36154418 0.84134184 1 -0.082243 0 -0.081287 -0.166872 0 3.928017 0
|
| 172 |
+
C C138 1 0.69428426 0.13845481 0.34135591 1 -0.081969 0 -0.081455 -0.166988 0 3.928421 0
|
| 173 |
+
C C139 1 0.30572765 0.63846377 0.15866037 1 -0.081886 0 -0.081478 -0.167128 0 3.928315 0
|
| 174 |
+
C C140 1 0.33606419 0.07611594 0.35187288 1 -0.038477 0 -0.079583 -0.177098 0 3.90815 0
|
| 175 |
+
C C141 1 0.66393036 0.57611780 0.14812921 1 -0.037572 0 -0.079588 -0.177141 0 3.908158 0
|
| 176 |
+
C C142 1 0.66392357 0.92388590 0.64812175 1 -0.03838 0 -0.0795 -0.176913 0 3.908093 0
|
| 177 |
+
C C143 1 0.33607401 0.42388132 0.85187938 1 -0.038648 0 -0.079522 -0.176944 0 3.908236 0
|
| 178 |
+
C C144 1 0.77757464 0.25533208 0.14932186 1 0.064902 0 -0.113042 -0.182785 0 4.013505 0
|
| 179 |
+
C C145 1 0.22241308 0.75536601 0.35069607 1 0.064505 0 -0.112995 -0.182804 0 4.013745 0
|
| 180 |
+
C C146 1 0.22242675 0.74463780 0.85069316 1 0.065172 0 -0.112931 -0.182629 0 4.013561 0
|
| 181 |
+
C C147 1 0.77759135 0.24463583 0.64930057 1 0.064411 0 -0.112983 -0.182614 0 4.013535 0
|
| 182 |
+
C C148 1 0.27676450 0.15331533 0.31733896 1 0.449373 0 0.05026 0.096103 0 3.955448 0
|
| 183 |
+
C C149 1 0.72322533 0.65331567 0.18266479 1 0.448897 0 0.050341 0.096065 0 3.955322 0
|
| 184 |
+
C C150 1 0.72323600 0.84669263 0.68265928 1 0.449453 0 0.050219 0.09595 0 3.955312 0
|
| 185 |
+
C C151 1 0.27676137 0.34668820 0.81734414 1 0.44976 0 0.050209 0.096021 0 3.955454 0
|
| 186 |
+
C C152 1 0.30820600 0.94193947 0.70191767 1 0.493372 0 0.042697 0.088928 0 3.965405 0
|
| 187 |
+
C C153 1 0.69178527 0.44193698 0.79807168 1 0.492675 0 0.042677 0.088826 0 3.965517 0
|
| 188 |
+
C C154 1 0.69180918 0.05805693 0.29808427 1 0.493304 0 0.042707 0.088915 0 3.965366 0
|
| 189 |
+
C C155 1 0.30820245 0.55806826 0.20193013 1 0.493239 0 0.042752 0.088876 0 3.965522 0
|
| 190 |
+
C C156 1 0.08703968 0.96648773 0.67085623 1 0.501775 0 0.048692 0.100617 0 3.962476 0
|
| 191 |
+
C C157 1 0.91295723 0.46648196 0.82912487 1 0.5022 0 0.048685 0.100451 0 3.962489 0
|
| 192 |
+
C C158 1 0.91297843 0.03351071 0.32914825 1 0.501812 0 0.048678 0.100609 0 3.962271 0
|
| 193 |
+
C C159 1 0.08703547 0.53351308 0.17086163 1 0.501992 0 0.048699 0.100565 0 3.96235 0
|
| 194 |
+
C C160 1 0.07592948 0.88688736 0.62619805 1 -0.060546 0 -0.079765 -0.171718 0 3.921958 0
|
| 195 |
+
C C161 1 0.92406325 0.38688406 0.87378037 1 -0.061297 0 -0.079567 -0.171416 0 3.922013 0
|
| 196 |
+
C C162 1 0.92408568 0.11311448 0.37380807 1 -0.060399 0 -0.079675 -0.17161 0 3.921854 0
|
| 197 |
+
C C163 1 0.07592751 0.61311710 0.12620305 1 -0.060855 0 -0.079677 -0.171685 0 3.921899 0
|
| 198 |
+
C C164 1 0.46118879 0.00008138 0.46542194 1 0.025896 0 -0.075849 -0.107659 0 3.929294 0
|
| 199 |
+
C C165 1 0.53880366 0.50008251 0.03457457 1 0.025556 0 -0.075881 -0.107764 0 3.929412 0
|
| 200 |
+
C C166 1 0.53878034 0.99990482 0.53457298 1 -0.072 0 -0.075852 -0.107817 0 3.9295 0
|
| 201 |
+
C C167 1 0.46121446 0.49990709 0.96542991 1 -0.07154 0 -0.075909 -0.107772 0 3.929627 0
|
| 202 |
+
N N168 1 0.20129898 0.99429969 0.70782128 1 -1.19855 0 -0.325142 -0.23047 0 3.486714 0
|
| 203 |
+
N N169 1 0.79869084 0.49429468 0.79216348 1 -1.198811 0 -0.325198 -0.230376 0 3.486629 0
|
| 204 |
+
N N170 1 0.79872307 0.00570011 0.29218100 1 -1.198535 0 -0.325272 -0.23064 0 3.486886 0
|
| 205 |
+
N N171 1 0.20129202 0.50570444 0.20782912 1 -1.198406 0 -0.32519 -0.230406 0 3.48671 0
|
| 206 |
+
N N172 1 0.26710736 0.23182224 0.35782622 1 -1.211189 0 -0.327416 -0.244646 0 3.500574 0
|
| 207 |
+
N N173 1 0.73289254 0.73182377 0.14217333 1 -1.211156 0 -0.327394 -0.244592 0 3.500294 0
|
| 208 |
+
N N174 1 0.73290097 0.76818232 0.64217420 1 -1.211095 0 -0.327343 -0.244642 0 3.500453 0
|
| 209 |
+
N N175 1 0.26709810 0.26817671 0.85783340 1 -1.21081 0 -0.32733 -0.244598 0 3.500441 0
|
| 210 |
+
N N176 1 0.23948526 0.46927847 0.39410798 1 -1.230897 0 -0.329291 -0.241718 0 3.50227 0
|
| 211 |
+
N N177 1 0.76052617 0.96927867 0.10589537 1 -1.23024 0 -0.329351 -0.24166 0 3.502192 0
|
| 212 |
+
N N178 1 0.76051425 0.53072405 0.60589022 1 -1.230469 0 -0.329357 -0.24179 0 3.502228 0
|
| 213 |
+
N N179 1 0.23946453 0.03072453 0.89409940 1 -1.229904 0 -0.32939 -0.241852 0 3.502097 0
|
| 214 |
+
O O180 1 0.37633707 0.31409232 0.19016164 1 -1.162438 0 -0.341977 -0.545162 0 2.148304 0
|
| 215 |
+
O O181 1 0.62365434 0.81409216 0.30983876 1 -1.162357 0 -0.341983 -0.545184 0 2.148311 0
|
| 216 |
+
O O182 1 0.62366833 0.68591767 0.80983565 1 -1.162596 0 -0.342087 -0.545242 0 2.14829 0
|
| 217 |
+
O O183 1 0.37634320 0.18592736 0.69016293 1 -1.162582 0 -0.342047 -0.545187 0 2.14814 0
|
| 218 |
+
O O184 1 0.71756493 0.34440385 0.24964567 1 -1.046273 0 -0.11321 -0.105114 0 2.628304 0
|
| 219 |
+
O O185 1 0.28242043 0.84442458 0.25036201 1 -1.046121 0 -0.113187 -0.104819 0 2.627922 0
|
| 220 |
+
O O186 1 0.28243751 0.65559390 0.75035506 1 -1.046718 0 -0.113204 -0.10509 0 2.628195 0
|
| 221 |
+
O O187 1 0.71757416 0.15559086 0.74964013 1 -1.046461 0 -0.113249 -0.105051 0 2.628252 0
|
| 222 |
+
O O188 1 0.04863302 0.29510551 0.20762605 1 -1.145343 0 -0.349377 -0.545448 0 2.148398 0
|
| 223 |
+
O O189 1 0.95136171 0.79511624 0.29238838 1 -1.145492 0 -0.349379 -0.545604 0 2.148589 0
|
| 224 |
+
O O190 1 0.95137435 0.70489225 0.79236954 1 -1.145074 0 -0.349273 -0.545346 0 2.14837 0
|
| 225 |
+
O O191 1 0.04863874 0.20488628 0.70761942 1 -1.145593 0 -0.349393 -0.545582 0 2.148373 0
|
| 226 |
+
O O192 1 0.97516327 0.38037593 0.30710307 1 -1.18448 0 -0.33981 -0.562495 0 2.18173 0
|
| 227 |
+
O O193 1 0.02480737 0.88038403 0.19291082 1 -1.184968 0 -0.339898 -0.562563 0 2.181904 0
|
| 228 |
+
O O194 1 0.02484410 0.61962523 0.69289371 1 -1.184634 0 -0.339898 -0.562441 0 2.181732 0
|
| 229 |
+
O O195 1 0.97517540 0.11963073 0.80709971 1 -1.184474 0 -0.33979 -0.56246 0 2.18185 0
|
| 230 |
+
O O196 1 0.47264306 0.38218241 0.30043887 1 -1.181384 0 -0.341734 -0.567318 0 2.196817 0
|
| 231 |
+
O O197 1 0.52734931 0.88218460 0.19955455 1 -1.181094 0 -0.341808 -0.567372 0 2.196755 0
|
| 232 |
+
O O198 1 0.52736036 0.61782147 0.69956190 1 -1.181431 0 -0.341701 -0.567281 0 2.196794 0
|
| 233 |
+
O O199 1 0.47264829 0.11781384 0.80043279 1 -1.181243 0 -0.341654 -0.567154 0 2.197024 0
|
qmof_database/relaxed_structures/qmof-7f7a9e4.cif
ADDED
|
@@ -0,0 +1,92 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_AgH4C5SNO3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.76638040
|
| 5 |
+
_cell_length_b 9.78921259
|
| 6 |
+
_cell_length_c 9.78673464
|
| 7 |
+
_cell_angle_alpha 78.43063183
|
| 8 |
+
_cell_angle_beta 63.40520501
|
| 9 |
+
_cell_angle_gamma 63.39529308
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural AgH4C5SNO3
|
| 12 |
+
_chemical_formula_sum 'Ag4 H16 C20 S4 N4 O12'
|
| 13 |
+
_cell_volume 671.47932811
|
| 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_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 |
+
Ag Ag0 1 0.16611377 0.00005175 0.00003314 1 0 0.472066 0.28776 0 2.171341 0
|
| 34 |
+
Ag Ag1 1 0.83391412 0.99989380 0.99996557 1 0 0.472271 0.28767 0 2.170804 0
|
| 35 |
+
Ag Ag2 1 0.50005558 0.99998835 0.99997226 1 0 0.416555 0.542155 0 1.793042 0
|
| 36 |
+
Ag Ag3 1 0.24990396 0.50000055 0.49999869 1 0 0.47595 0.651877 0 1.49884 0
|
| 37 |
+
H H4 1 0.36306082 0.83168313 0.69342779 1 0 0.116195 0.088579 0 1.018557 0
|
| 38 |
+
H H5 1 0.88806628 0.16840669 0.30659855 1 0 0.116297 0.088976 0 1.018558 0
|
| 39 |
+
H H6 1 0.94322142 0.69339812 0.16842975 1 0 0.116325 0.088629 0 1.018291 0
|
| 40 |
+
H H7 1 0.80521419 0.30644641 0.83159646 1 0 0.116349 0.088602 0 1.018392 0
|
| 41 |
+
H H8 1 0.48338132 0.56688020 0.60585474 1 0 0.107021 0.113166 0 1.030385 0
|
| 42 |
+
H H9 1 0.65625827 0.43327312 0.39418447 1 0 0.106643 0.111782 0 1.030405 0
|
| 43 |
+
H H10 1 0.91025535 0.60577281 0.43332530 1 0 0.10664 0.111898 0 1.03056 0
|
| 44 |
+
H H11 1 0.94961286 0.39407092 0.56678859 1 0 0.106765 0.112579 0 1.030816 0
|
| 45 |
+
H H12 1 0.48758642 0.35318476 0.79963114 1 0 0.11141 0.12037 0 1.02406 0
|
| 46 |
+
H H13 1 0.64057902 0.64693223 0.20040338 1 0 0.111281 0.120428 0 1.024713 0
|
| 47 |
+
H H14 1 0.71261420 0.79954982 0.64700824 1 0 0.111454 0.120347 0 1.024546 0
|
| 48 |
+
H H15 1 0.15922631 0.20040724 0.35302665 1 0 0.111398 0.12041 0 1.025128 0
|
| 49 |
+
H H16 1 0.25949584 0.69086904 0.14267330 1 0 0.117487 0.099472 0 1.046819 0
|
| 50 |
+
H H17 1 0.09294651 0.30921131 0.85738671 1 0 0.117361 0.098503 0 1.047207 0
|
| 51 |
+
H H18 1 0.59795791 0.14260771 0.30916381 1 0 0.117114 0.098304 0 1.04747 0
|
| 52 |
+
H H19 1 0.04983237 0.85731247 0.69072986 1 0 0.117637 0.099354 0 1.046522 0
|
| 53 |
+
C C20 1 0.37012204 0.73631521 0.77334159 1 0 0.05417 0.102977 0 3.887713 0
|
| 54 |
+
C C21 1 0.87966771 0.26376514 0.22667432 1 0 0.053415 0.100698 0 3.889427 0
|
| 55 |
+
C C22 1 0.85640150 0.77329804 0.26378992 1 0 0.054078 0.102408 0 3.885638 0
|
| 56 |
+
C C23 1 0.89360916 0.22654274 0.73625018 1 0 0.054101 0.103467 0 3.886568 0
|
| 57 |
+
C C24 1 0.43796787 0.58772134 0.72577662 1 0 -0.076061 -0.105799 0 3.934386 0
|
| 58 |
+
C C25 1 0.75152982 0.41239680 0.27425779 1 0 -0.075849 -0.102426 0 3.930646 0
|
| 59 |
+
C C26 1 0.83600831 0.72572588 0.41245408 1 0 -0.07623 -0.103831 0 3.931405 0
|
| 60 |
+
C C27 1 0.97433240 0.27413901 0.58758923 1 0 -0.076056 -0.105623 0 3.93462 0
|
| 61 |
+
C C28 1 0.44017431 0.47012332 0.83280725 1 0 -0.057012 -0.028015 0 3.902387 0
|
| 62 |
+
C C29 1 0.74327877 0.52998993 0.16721965 1 0 -0.056473 -0.029128 0 3.900754 0
|
| 63 |
+
C C30 1 0.72695028 0.83275271 0.53001132 1 0 -0.056463 -0.028092 0 3.901421 0
|
| 64 |
+
C C31 1 0.08970877 0.16715936 0.46999235 1 0 -0.05667 -0.028109 0 3.905827 0
|
| 65 |
+
C C32 1 0.37683105 0.50719818 0.98494509 1 0 -0.010584 -0.113007 0 3.927592 0
|
| 66 |
+
C C33 1 0.86894012 0.49290164 0.01505552 1 0 -0.010529 -0.112276 0 3.926175 0
|
| 67 |
+
C C34 1 0.63841254 0.98488763 0.49287061 1 0 -0.011024 -0.11423 0 3.929476 0
|
| 68 |
+
C C35 1 0.11611092 0.01504898 0.50706451 1 0 -0.010732 -0.113252 0 3.930281 0
|
| 69 |
+
C C36 1 0.31172400 0.65778993 0.02505240 1 0 0.048206 0.074746 0 3.892119 0
|
| 70 |
+
C C37 1 0.99443744 0.34229380 0.97497428 1 0 0.047887 0.075629 0 3.891194 0
|
| 71 |
+
C C38 1 0.66339100 0.02500548 0.34225016 1 0 0.048581 0.076597 0 3.892247 0
|
| 72 |
+
C C39 1 0.03067167 0.97491045 0.65768974 1 0 0.047928 0.074642 0 3.89346 0
|
| 73 |
+
S S40 1 0.38427578 0.36301123 0.12888440 1 0 0.51125 1.180802 0 6.180231 0
|
| 74 |
+
S S41 1 0.87611348 0.63705217 0.87109840 1 0 0.510547 1.179865 0 6.181547 0
|
| 75 |
+
S S42 1 0.48699295 0.12884831 0.63700499 1 0 0.509563 1.177457 0 6.177438 0
|
| 76 |
+
S S43 1 0.25278125 0.87111452 0.36292280 1 0 0.511631 1.182769 0 6.18242 0
|
| 77 |
+
N N44 1 0.30659411 0.77082601 0.92073237 1 0 -0.348453 -0.158175 0 3.610173 0
|
| 78 |
+
N N45 1 0.99802003 0.22926042 0.07929643 1 0 -0.347587 -0.157677 0 3.611335 0
|
| 79 |
+
N N46 1 0.77268206 0.92069844 0.22924489 1 0 -0.348082 -0.157477 0 3.608685 0
|
| 80 |
+
N N47 1 0.92272268 0.07917135 0.77073892 1 0 -0.348248 -0.157873 0 3.61167 0
|
| 81 |
+
O O48 1 0.24799109 0.44374923 0.27527923 1 0 -0.350202 -0.625171 0 2.353978 0
|
| 82 |
+
O O49 1 0.96710255 0.55627539 0.72470201 1 0 -0.349842 -0.624388 0 2.353224 0
|
| 83 |
+
O O50 1 0.47667225 0.27523126 0.55617608 1 0 -0.350053 -0.624305 0 2.352888 0
|
| 84 |
+
O O51 1 0.30813308 0.72472740 0.44371209 1 0 -0.350196 -0.625109 0 2.354152 0
|
| 85 |
+
O O52 1 0.32619738 0.25836132 0.09512088 1 0 -0.344935 -0.595307 0 2.342412 0
|
| 86 |
+
O O53 1 0.67962470 0.74166207 0.90476534 1 0 -0.344675 -0.595051 0 2.345082 0
|
| 87 |
+
O O54 1 0.57883629 0.09526119 0.74165810 1 0 -0.344315 -0.593819 0 2.341822 0
|
| 88 |
+
O O55 1 0.41562971 0.90470936 0.25828286 1 0 -0.345107 -0.596383 0 2.345038 0
|
| 89 |
+
O O56 1 0.57843445 0.29371502 0.11226184 1 0 -0.337879 -0.597341 0 2.286503 0
|
| 90 |
+
O O57 1 0.98419803 0.70642834 0.88785592 1 0 -0.337419 -0.597242 0 2.287221 0
|
| 91 |
+
O O58 1 0.30957023 0.11203269 0.70642375 1 0 -0.336751 -0.59552 0 2.283317 0
|
| 92 |
+
O O59 1 0.12786493 0.88795773 0.29356562 1 0 -0.338152 -0.598292 0 2.287645 0
|
qmof_database/relaxed_structures/qmof-809c853.cif
ADDED
|
@@ -0,0 +1,177 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn4H16C33O19
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 18.32184597
|
| 5 |
+
_cell_length_b 18.38811533
|
| 6 |
+
_cell_length_c 18.35407975
|
| 7 |
+
_cell_angle_alpha 90.28764063
|
| 8 |
+
_cell_angle_beta 119.67583058
|
| 9 |
+
_cell_angle_gamma 119.82506945
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn4H16C33O19
|
| 12 |
+
_chemical_formula_sum 'Zn8 H32 C66 O38'
|
| 13 |
+
_cell_volume 4394.36113210
|
| 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 0.91152290 0.79284319 0.70577363 1 1.311633 0 0.677274 0.9689 0 2.364744 0
|
| 35 |
+
Zn Zn1 1 0.08843708 0.20808165 0.29473446 1 1.309226 0 0.674397 0.965559 0 2.370709 0
|
| 36 |
+
Zn Zn2 1 0.08547644 0.79274266 0.70485741 1 1.305825 0 0.674311 0.965554 0 2.371546 0
|
| 37 |
+
Zn Zn3 1 0.90973739 0.20311003 0.29115192 1 1.307783 0 0.672902 0.966699 0 2.367573 0
|
| 38 |
+
Zn Zn4 1 0.91291587 0.62001661 0.70783495 1 1.300436 0 0.674596 0.962714 0 2.38495 0
|
| 39 |
+
Zn Zn5 1 0.08569659 0.37893823 0.29215373 1 1.313297 0 0.671708 0.959323 0 2.390926 0
|
| 40 |
+
Zn Zn6 1 0.08638951 0.79287664 0.88098457 1 1.308398 0 0.678263 0.976879 0 2.346093 0
|
| 41 |
+
Zn Zn7 1 0.91180986 0.20715285 0.11776897 1 1.320807 0 0.678345 0.973731 0 2.35237 0
|
| 42 |
+
H H8 1 0.13223278 0.11957145 0.71227954 1 0.074289 0 0.107888 0.109556 0 1.000108 0
|
| 43 |
+
H H9 1 0.11464651 0.66154876 0.54582709 1 0.105044 0 0.109438 0.114266 0 0.992163 0
|
| 44 |
+
H H10 1 0.86085052 0.92769611 0.52382838 1 0.094423 0 0.111813 0.11868 0 0.988172 0
|
| 45 |
+
H H11 1 0.14075078 0.07434237 0.47815846 1 0.103359 0 0.112798 0.119443 0 0.985947 0
|
| 46 |
+
H H12 1 0.86155830 0.02438784 0.42724347 1 0.115278 0 0.109363 0.118388 0 0.991754 0
|
| 47 |
+
H H13 1 0.14063994 0.97866875 0.57578533 1 0.093864 0 0.114618 0.123719 0 0.980643 0
|
| 48 |
+
H H14 1 0.19621196 0.07233265 0.95947420 1 0.114699 0 0.108965 0.121057 0 0.993775 0
|
| 49 |
+
H H15 1 0.80752719 0.93634786 0.04688949 1 0.110813 0 0.113233 0.123706 0 0.989956 0
|
| 50 |
+
H H16 1 0.91870145 0.05478600 0.78158249 1 0.080168 0 0.111924 0.116887 0 0.978133 0
|
| 51 |
+
H H17 1 0.07893551 0.94239754 0.21885178 1 0.09182 0 0.110964 0.114719 0 0.980764 0
|
| 52 |
+
H H18 1 0.96888625 0.09394900 0.67670581 1 0.074521 0 0.105761 0.102352 0 0.987503 0
|
| 53 |
+
H H19 1 0.87460703 0.88794462 0.29485229 1 0.048809 0 0.102853 0.090716 0 1.025158 0
|
| 54 |
+
H H20 1 0.03064684 0.90689862 0.32524377 1 0.07628 0 0.107614 0.104948 0 0.985253 0
|
| 55 |
+
H H21 1 0.59590031 0.43131142 0.54908237 1 0.085822 0 0.110357 0.115738 0 0.990967 0
|
| 56 |
+
H H22 1 0.40373587 0.56963555 0.45051054 1 0.094061 0 0.109497 0.114668 0 0.990762 0
|
| 57 |
+
H H23 1 0.40300536 0.33557747 0.45146999 1 0.064673 0 0.109845 0.115337 0 0.992279 0
|
| 58 |
+
H H24 1 0.59667693 0.66535144 0.54777197 1 0.067593 0 0.110205 0.115869 0 0.990856 0
|
| 59 |
+
H H25 1 0.88153237 0.43334775 0.83587859 1 0.116785 0 0.111149 0.1161 0 0.989329 0
|
| 60 |
+
H H26 1 0.12177644 0.56824661 0.16560699 1 0.111999 0 0.108222 0.113278 0 0.993205 0
|
| 61 |
+
H H27 1 0.55743868 0.07106032 0.84705327 1 0.647841 0 0.34537 0.379733 0 0.856869 0
|
| 62 |
+
H H28 1 0.46782546 0.92498926 0.15948986 1 0.607741 0 0.338587 0.370971 0 0.874549 0
|
| 63 |
+
H H29 1 0.40061587 0.14336530 0.95064264 1 0.612579 0 0.33904 0.37936 0 0.865748 0
|
| 64 |
+
H H30 1 0.88071236 0.33599758 0.93136714 1 0.111098 0 0.112717 0.120628 0 0.986643 0
|
| 65 |
+
H H31 1 0.78762335 0.92907212 0.27075516 1 0.611514 0 0.318527 0.350941 0 0.936151 0
|
| 66 |
+
H H32 1 0.13108853 0.29343783 0.05299182 1 0.61972 0 0.351892 0.391474 0 0.836287 0
|
| 67 |
+
H H33 1 0.96293358 0.74889023 0.06974524 1 0.619815 0 0.353758 0.391001 0 0.836469 0
|
| 68 |
+
H H34 1 0.12326383 0.66556950 0.06989373 1 0.106808 0 0.109465 0.115759 0 0.992032 0
|
| 69 |
+
H H35 1 0.39966265 0.02364288 0.86068042 1 0.125961 0 0.112233 0.120405 0 1.005037 0
|
| 70 |
+
H H36 1 0.59680073 0.96831551 0.13138310 1 0.136942 0 0.113823 0.121545 0 1.008478 0
|
| 71 |
+
H H37 1 0.88182200 0.43136743 0.54961591 1 0.111159 0 0.110252 0.115586 0 0.991637 0
|
| 72 |
+
H H38 1 0.11516163 0.56258891 0.45146478 1 0.088981 0 0.109446 0.114565 0 0.992734 0
|
| 73 |
+
H H39 1 0.88219835 0.33233386 0.45514089 1 0.127656 0 0.109286 0.114379 0 0.993288 0
|
| 74 |
+
C C40 1 0.27561507 0.88701895 0.88641765 1 1.597763 0 0.232703 0.611072 0 4.175367 0
|
| 75 |
+
C C41 1 0.97578221 0.91569509 0.00726825 1 0.01649 0 0.003272 -0.075149 0 3.898683 0
|
| 76 |
+
C C42 1 0.00057951 0.05340366 0.05473074 1 0.037296 0 0.00204 -0.07284 0 3.89969 0
|
| 77 |
+
C C43 1 0.99814326 0.94589512 0.94596501 1 -0.01836 0 0.005211 -0.069701 0 3.89949 0
|
| 78 |
+
C C44 1 0.97684471 0.96960070 0.06291606 1 -0.016984 0 0.013527 0.042421 0 3.92122 0
|
| 79 |
+
C C45 1 0.02197606 0.02945785 0.93796474 1 0.093913 0 0.016936 0.047186 0 3.928728 0
|
| 80 |
+
C C46 1 0.55300900 0.46079251 0.52689709 1 -0.08805 0 -0.077097 -0.089742 0 3.965541 0
|
| 81 |
+
C C47 1 0.44660401 0.54013313 0.47226853 1 0.028008 0 -0.078723 -0.090118 0 3.968293 0
|
| 82 |
+
C C48 1 0.44628379 0.40781469 0.47294916 1 0.060886 0 -0.078011 -0.088166 0 3.967181 0
|
| 83 |
+
C C49 1 0.55334458 0.59310892 0.52607533 1 -0.05256 0 -0.077787 -0.089958 0 3.962872 0
|
| 84 |
+
C C50 1 0.39260770 0.44723660 0.44535705 1 0.00077 0 -0.013221 -0.033344 0 3.971224 0
|
| 85 |
+
C C51 1 0.72060072 0.10917063 0.10882220 1 1.584179 0 0.234281 0.616105 0 4.157718 0
|
| 86 |
+
C C52 1 0.60699389 0.55368037 0.55355824 1 0.049982 0 -0.011325 -0.025429 0 3.956749 0
|
| 87 |
+
C C53 1 0.93373884 0.46207056 0.90810806 1 0.01044 0 -0.075038 -0.083772 0 3.955304 0
|
| 88 |
+
C C54 1 0.06943863 0.53957781 0.09337958 1 0.005182 0 -0.080376 -0.091783 0 3.972259 0
|
| 89 |
+
C C55 1 0.72168384 0.61083967 0.61117407 1 1.489863 0 0.231671 0.607376 0 4.161213 0
|
| 90 |
+
C C56 1 0.27802164 0.38998138 0.38755323 1 1.54056 0 0.228931 0.60477 0 4.169729 0
|
| 91 |
+
C C57 1 0.93332763 0.40814917 0.96093830 1 -0.062829 0 -0.074852 -0.084725 0 3.954812 0
|
| 92 |
+
C C58 1 0.06999421 0.59343719 0.04050196 1 -0.084979 0 -0.07926 -0.092016 0 3.969014 0
|
| 93 |
+
C C59 1 0.00112211 0.44675242 0.05385327 1 -0.025907 0 -0.013416 -0.035116 0 3.971415 0
|
| 94 |
+
C C60 1 0.00187694 0.55486133 0.94759718 1 -0.014887 0 -0.010038 -0.028463 0 3.960174 0
|
| 95 |
+
C C61 1 0.44364454 0.01183447 0.92015580 1 -0.124214 0 -0.080764 -0.14209 0 3.964119 0
|
| 96 |
+
C C62 1 0.99031962 0.06716160 0.79735569 1 -0.03149 0 -0.069966 -0.080909 0 3.919456 0
|
| 97 |
+
C C63 1 0.55265068 0.98163517 0.07360542 1 -0.003059 0 -0.069096 -0.108677 0 3.935671 0
|
| 98 |
+
C C64 1 0.55105194 0.06806551 0.97410537 1 -0.013117 0 -0.006977 -0.069621 0 3.988726 0
|
| 99 |
+
C C65 1 0.44533342 0.92585519 0.02024652 1 -0.058309 0 -0.003801 -0.0656 0 3.961254 0
|
| 100 |
+
C C66 1 0.60571054 0.05253710 0.05125386 1 0.080299 0 0.001855 -0.018428 0 3.918503 0
|
| 101 |
+
C C67 1 0.39063942 0.94158189 0.94317327 1 0.02063 0 0.00365 -0.010635 0 3.920172 0
|
| 102 |
+
C C68 1 0.93243333 0.45922679 0.52759939 1 -0.058226 0 -0.0776 -0.087561 0 3.963494 0
|
| 103 |
+
C C69 1 0.06438185 0.53468843 0.47330386 1 -0.043982 0 -0.078138 -0.088034 0 3.965099 0
|
| 104 |
+
C C70 1 0.93268338 0.40443626 0.47536356 1 -0.072065 0 -0.078831 -0.091021 0 3.970213 0
|
| 105 |
+
C C71 1 0.06409287 0.58944108 0.52548101 1 -0.051334 0 -0.078172 -0.089011 0 3.96666 0
|
| 106 |
+
C C72 1 0.99852121 0.44193939 0.44780907 1 -0.012145 0 -0.012885 -0.032409 0 3.966728 0
|
| 107 |
+
C C73 1 0.00869563 0.93254216 0.20405383 1 -0.040715 0 -0.072928 -0.089708 0 3.934452 0
|
| 108 |
+
C C74 1 0.99796594 0.55194836 0.55274418 1 0.051881 0 -0.011216 -0.029648 0 3.962897 0
|
| 109 |
+
C C75 1 0.92128452 0.95976815 0.51284772 1 -0.111599 0 -0.078952 -0.092526 0 3.973331 0
|
| 110 |
+
C C76 1 0.07970749 0.04150839 0.48832571 1 -0.10024 0 -0.076586 -0.088103 0 3.959493 0
|
| 111 |
+
C C77 1 0.92157053 0.01298260 0.45922724 1 -0.052577 0 -0.087609 -0.114345 0 3.992794 0
|
| 112 |
+
C C78 1 0.07941091 0.98835449 0.54193082 1 0.032899 0 -0.072509 -0.082559 0 3.945307 0
|
| 113 |
+
C C79 1 0.99984709 0.88968589 0.61161921 1 1.549749 0 0.230073 0.601717 0 4.172685 0
|
| 114 |
+
C C80 1 0.00020157 0.11023618 0.38814901 1 1.542075 0 0.223149 0.590283 0 4.193727 0
|
| 115 |
+
C C81 1 0.00066508 0.05387916 0.44650462 1 0.03342 0 -0.017863 -0.042443 0 3.991427 0
|
| 116 |
+
C C82 1 0.00006362 0.94705408 0.55415197 1 0.040908 0 -0.008177 -0.024237 0 3.955062 0
|
| 117 |
+
C C83 1 0.00173540 0.61255678 0.89062990 1 1.544455 0 0.232592 0.608604 0 4.158963 0
|
| 118 |
+
C C84 1 0.01872402 0.08905666 0.73861358 1 0.014836 0 -0.085045 -0.075157 0 4.007599 0
|
| 119 |
+
C C85 1 0.00078695 0.38904144 0.11068095 1 1.541679 0 0.229665 0.605115 0 4.16441 0
|
| 120 |
+
C C86 1 0.99751214 0.61059227 0.60892369 1 1.544568 0 0.230545 0.606994 0 4.163131 0
|
| 121 |
+
C C87 1 0.99828516 0.38378895 0.39050725 1 1.534856 0 0.230504 0.607546 0 4.159887 0
|
| 122 |
+
C C88 1 0.99782478 0.88756568 0.88780220 1 1.596367 0 0.230242 0.612216 0 4.199662 0
|
| 123 |
+
C C89 1 0.00104692 0.11185802 0.11277776 1 1.598135 0 0.227495 0.608735 0 4.20622 0
|
| 124 |
+
C C90 1 0.17421611 0.09839401 0.83816393 1 -0.059718 0 -0.020142 -0.040104 0 4.003373 0
|
| 125 |
+
C C91 1 0.83123057 0.91260274 0.16857051 1 -0.053147 0 -0.023651 -0.061097 0 4.031743 0
|
| 126 |
+
C C92 1 0.14613758 0.07702677 0.89758695 1 -0.015874 0 -0.082378 -0.14406 0 3.922589 0
|
| 127 |
+
C C93 1 0.85739216 0.92994866 0.10756496 1 -0.012008 0 -0.075358 -0.12867 0 3.912027 0
|
| 128 |
+
C C94 1 0.05340056 0.06000513 0.87691398 1 -0.019371 0 -0.010031 0.060258 0 4.003079 0
|
| 129 |
+
C C95 1 0.98186049 0.91324699 0.26395506 1 -0.045148 0 -0.085693 -0.068161 0 4.008376 0
|
| 130 |
+
C C96 1 0.94640364 0.94098593 0.12500774 1 0.015889 0 -0.00626 0.069307 0 3.990369 0
|
| 131 |
+
C C97 1 0.60504430 0.14949988 0.95353559 1 1.565796 0 0.230407 0.57926 0 4.140841 0
|
| 132 |
+
C C98 1 0.39044624 0.84544229 0.04142487 1 1.556887 0 0.233479 0.583713 0 4.114865 0
|
| 133 |
+
C C99 1 0.27056184 0.11411531 0.85700003 1 1.474931 0 0.227152 0.571669 0 4.128969 0
|
| 134 |
+
C C100 1 0.73761949 0.90660666 0.14624110 1 1.500831 0 0.227443 0.566482 0 4.113112 0
|
| 135 |
+
C C101 1 0.04363052 0.17158142 0.98479450 1 1.544998 0 0.235439 0.587313 0 4.121972 0
|
| 136 |
+
C C102 1 0.94045521 0.82145788 0.00224259 1 1.530424 0 0.235064 0.588043 0 4.118083 0
|
| 137 |
+
C C103 1 0.10967293 0.10365757 0.75805003 1 -0.003177 0 -0.076905 -0.087222 0 3.961507 0
|
| 138 |
+
C C104 1 0.89373188 0.90350953 0.24676981 1 -0.005887 0 -0.087335 -0.111704 0 4.012454 0
|
| 139 |
+
C C105 1 0.02159887 0.08287108 0.99273026 1 -0.018141 0 0.004257 -0.070673 0 3.900141 0
|
| 140 |
+
O O106 1 0.00021777 0.75075945 0.75048496 1 -1.188238 0 -0.571567 -1.029444 0 2.530721 0
|
| 141 |
+
O O107 1 0.23290531 0.42917943 0.36391092 1 -1.164452 0 -0.314406 -0.546962 0 2.338747 0
|
| 142 |
+
O O108 1 0.23300616 0.86984163 0.92748933 1 -1.154264 0 -0.306531 -0.54017 0 2.346433 0
|
| 143 |
+
O O109 1 0.76457852 0.13424827 0.06877288 1 -1.157491 0 -0.303349 -0.536429 0 2.34005 0
|
| 144 |
+
O O110 1 0.76572538 0.69471344 0.62984393 1 -1.159144 0 -0.313658 -0.544706 0 2.341314 0
|
| 145 |
+
O O111 1 0.23417199 0.30602789 0.36632111 1 -1.187093 0 -0.314276 -0.544212 0 2.347933 0
|
| 146 |
+
O O112 1 0.06322935 0.86902462 0.63473162 1 -1.18177 0 -0.310979 -0.542371 0 2.345345 0
|
| 147 |
+
O O113 1 0.92884487 0.12222797 0.35624564 1 -1.184913 0 -0.315788 -0.55224 0 2.358495 0
|
| 148 |
+
O O114 1 0.94317525 0.57326534 0.80667050 1 -1.173894 0 -0.311672 -0.543277 0 2.344794 0
|
| 149 |
+
O O115 1 0.05818598 0.42794036 0.19474090 1 -1.166717 0 -0.314677 -0.546768 0 2.34251 0
|
| 150 |
+
O O116 1 0.05893016 0.69447210 0.62963042 1 -1.178457 0 -0.314576 -0.546991 0 2.333946 0
|
| 151 |
+
O O117 1 0.99780234 0.24809666 0.24832846 1 -1.219032 0 -0.571937 -1.029528 0 2.532966 0
|
| 152 |
+
O O118 1 0.93621308 0.29965389 0.36842815 1 -1.169378 0 -0.315505 -0.548085 0 2.329129 0
|
| 153 |
+
O O119 1 0.06275786 0.86899777 0.92886339 1 -1.167814 0 -0.309222 -0.542425 0 2.333477 0
|
| 154 |
+
O O120 1 0.93751381 0.13184296 0.07173964 1 -1.158876 0 -0.306848 -0.539771 0 2.34129 0
|
| 155 |
+
O O121 1 0.93564677 0.57197028 0.63145097 1 -1.152434 0 -0.312654 -0.544448 0 2.344091 0
|
| 156 |
+
O O122 1 0.06010617 0.42310868 0.36807244 1 -1.160037 0 -0.313417 -0.544066 0 2.350467 0
|
| 157 |
+
O O123 1 0.93460591 0.86433107 0.80453986 1 -1.157221 0 -0.300395 -0.525551 0 2.347418 0
|
| 158 |
+
O O124 1 0.06415516 0.13498365 0.19614772 1 -1.163272 0 -0.303302 -0.531307 0 2.350778 0
|
| 159 |
+
O O125 1 0.65228795 0.22455849 0.00157633 1 -1.10984 0 -0.282893 -0.446113 0 2.026554 0
|
| 160 |
+
O O126 1 0.59311299 0.13462048 0.87443208 1 -1.132368 0 -0.332032 -0.465564 0 2.182817 0
|
| 161 |
+
O O127 1 0.32676231 0.77055570 0.98818949 1 -1.107275 0 -0.276206 -0.437894 0 2.038963 0
|
| 162 |
+
O O128 1 0.93604153 0.86613064 0.63203195 1 -1.157985 0 -0.310132 -0.543897 0 2.347048 0
|
| 163 |
+
O O129 1 0.41954935 0.86104467 0.12741755 1 -1.099791 0 -0.33848 -0.473243 0 2.179407 0
|
| 164 |
+
O O130 1 0.28828835 0.11129023 0.80126560 1 -1.130692 0 -0.301862 -0.496662 0 2.057431 0
|
| 165 |
+
O O131 1 0.33965051 0.13251970 0.94491151 1 -1.112871 0 -0.341061 -0.485924 0 2.2096 0
|
| 166 |
+
O O132 1 0.67304462 0.89797883 0.07234339 1 -1.125439 0 -0.280659 -0.448949 0 2.062767 0
|
| 167 |
+
O O133 1 0.72583391 0.91266026 0.21350202 1 -1.115545 0 -0.345116 -0.478064 0 2.228121 0
|
| 168 |
+
O O134 1 0.99616024 0.18317124 0.91644660 1 -1.124806 0 -0.276067 -0.468656 0 2.077184 0
|
| 169 |
+
O O135 1 0.12427467 0.23886128 0.06371198 1 -1.111914 0 -0.331225 -0.47919 0 2.200082 0
|
| 170 |
+
O O136 1 0.87246266 0.75873106 0.93288034 1 -1.110107 0 -0.283533 -0.468899 0 2.046441 0
|
| 171 |
+
O O137 1 0.99231154 0.81261723 0.08174395 1 -1.10977 0 -0.323737 -0.477756 0 2.238382 0
|
| 172 |
+
O O138 1 0.07002819 0.14074472 0.37430084 1 -1.165768 0 -0.309635 -0.537704 0 2.346217 0
|
| 173 |
+
O O139 1 0.05987824 0.69644602 0.93063595 1 -1.161836 0 -0.310761 -0.542072 0 2.339957 0
|
| 174 |
+
O O140 1 0.94356293 0.30520940 0.07065891 1 -1.174442 0 -0.313076 -0.545009 0 2.343511 0
|
| 175 |
+
O O141 1 0.23258260 0.86596900 0.80281776 1 -1.173903 0 -0.307661 -0.530968 0 2.319641 0
|
| 176 |
+
O O142 1 0.76314429 0.12608499 0.19220803 1 -1.159834 0 -0.308423 -0.535831 0 2.323812 0
|
| 177 |
+
O O143 1 0.76621653 0.57128452 0.63669069 1 -1.162583 0 -0.312947 -0.545438 0 2.338728 0
|
qmof_database/relaxed_structures/qmof-83ccceb.cif
ADDED
|
@@ -0,0 +1,129 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_YbH14C18(NO3)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.30231103
|
| 5 |
+
_cell_length_b 9.97901109
|
| 6 |
+
_cell_length_c 12.85305242
|
| 7 |
+
_cell_angle_alpha 112.49347088
|
| 8 |
+
_cell_angle_beta 91.32666352
|
| 9 |
+
_cell_angle_gamma 97.79906929
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural YbH14C18(NO3)2
|
| 12 |
+
_chemical_formula_sum 'Yb2 H28 C36 N4 O12'
|
| 13 |
+
_cell_volume 854.45409920
|
| 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 |
+
Yb Yb0 1 0.70822277 0.57421685 0.68848942 1 0 2.042222 0 1.917945 0 0 1.949692 0 2.276812 0 0 2.003267 0 2.234294 0 0 1.621165 1.909442 0 2.310012 0
|
| 49 |
+
Yb Yb1 1 0.29177696 0.42578186 0.31150996 1 0 2.042214 0 1.917951 0 0 1.949682 0 2.276807 0 0 2.003257 0 2.234291 0 0 1.621172 1.909417 0 2.31003 0
|
| 50 |
+
H H2 1 0.24688350 0.32035322 0.69049938 1 0 0.104046 0 0.924415 0 0 0.119588 0 0.982049 0 0 0.121752 0 0.981298 0 0 0.101495 0.118018 0 0.982699 0
|
| 51 |
+
H H3 1 0.75311379 0.67964693 0.30950086 1 0 0.104052 0 0.924402 0 0 0.119592 0 0.982031 0 0 0.121759 0 0.981277 0 0 0.101501 0.118025 0 0.982684 0
|
| 52 |
+
H H4 1 0.30151718 0.19457229 0.55912357 1 0 0.107589 0 0.918952 0 0 0.126529 0 0.972633 0 0 0.128219 0 0.972832 0 0 0.10646 0.125158 0 0.972876 0
|
| 53 |
+
H H5 1 0.69848141 0.80542728 0.44087751 1 0 0.107583 0 0.918925 0 0 0.126524 0 0.972605 0 0 0.128213 0 0.972804 0 0 0.106457 0.125154 0 0.972853 0
|
| 54 |
+
H H6 1 0.98350447 0.17784685 0.47208992 1 0 0.106595 0 0.922106 0 0 0.12153 0 0.980437 0 0 0.124325 0 0.978729 0 0 0.103993 0.119574 0 0.981696 0
|
| 55 |
+
H H7 1 0.01649350 0.82214984 0.52790946 1 0 0.106596 0 0.922104 0 0 0.12154 0 0.980417 0 0 0.124336 0 0.978705 0 0 0.104 0.119584 0 0.981676 0
|
| 56 |
+
H H8 1 0.96329457 0.13461687 0.59303085 1 0 0.097413 0 0.931796 0 0 0.112973 0 0.99159 0 0 0.114945 0 0.991515 0 0 0.098643 0.111752 0 0.991513 0
|
| 57 |
+
H H9 1 0.03670551 0.86538312 0.40697107 1 0 0.097416 0 0.931812 0 0 0.112971 0 0.9916 0 0 0.114942 0 0.991525 0 0 0.098655 0.11175 0 0.991525 0
|
| 58 |
+
H H10 1 0.50110376 0.66776597 0.05407095 1 0 0.103438 0 0.930789 0 0 0.118144 0 0.993152 0 0 0.120489 0 0.992213 0 0 0.102635 0.116507 0 0.993766 0
|
| 59 |
+
H H11 1 0.49889609 0.33223316 0.94592928 1 0 0.103415 0 0.930783 0 0 0.118128 0 0.993146 0 0 0.120471 0 0.992206 0 0 0.102628 0.1165 0 0.99375 0
|
| 60 |
+
H H12 1 0.32470284 0.54202068 0.95854391 1 0 0.106862 0 0.904433 0 0 0.127515 0 0.954435 0 0 0.129466 0 0.95399 0 0 0.10881 0.125978 0 0.955146 0
|
| 61 |
+
H H13 1 0.67529715 0.45797963 0.04145463 1 0 0.106879 0 0.904393 0 0 0.127508 0 0.954427 0 0 0.129456 0 0.953983 0 0 0.108812 0.125971 0 0.95514 0
|
| 62 |
+
H H14 1 0.38541456 0.73379238 0.60734871 1 0 0.100448 0 0.943683 0 0 0.106697 0 1.006577 0 0 0.110251 0 1.002971 0 0 0.127715 0.104006 0 1.009265 0
|
| 63 |
+
H H15 1 0.61458715 0.26620921 0.39265237 1 0 0.100462 0 0.943685 0 0 0.106697 0 1.006593 0 0 0.110257 0 1.002981 0 0 0.127704 0.104005 0 1.00928 0
|
| 64 |
+
H H16 1 0.31874602 0.97508572 0.61412886 1 0 0.102337 0 0.95156 0 0 0.113831 0 1.009413 0 0 0.116838 0 1.008736 0 0 0.107455 0.111573 0 1.01016 0
|
| 65 |
+
H H17 1 0.68125440 0.02491646 0.38587138 1 0 0.102308 0 0.951554 0 0 0.113802 0 1.009413 0 0 0.11681 0 1.008731 0 0 0.107457 0.111544 0 1.010161 0
|
| 66 |
+
H H18 1 0.54838607 0.20439338 0.72398910 1 0 0.119359 0 0.953809 0 0 0.127745 0 1.01759 0 0 0.131149 0 1.01503 0 0 0.113854 0.12511 0 1.019686 0
|
| 67 |
+
H H19 1 0.45161689 0.79560778 0.27601113 1 0 0.119375 0 0.953778 0 0 0.127749 0 1.017574 0 0 0.131154 0 1.015015 0 0 0.113843 0.125114 0 1.01967 0
|
| 68 |
+
H H20 1 0.84348000 0.31547598 0.84366416 1 0 0.121006 0 0.960275 0 0 0.13129 0 1.019033 0 0 0.134783 0 1.017477 0 0 0.11019 0.128686 0 1.02025 0
|
| 69 |
+
H H21 1 0.15652004 0.68452417 0.15633607 1 0 0.120979 0 0.960308 0 0 0.131295 0 1.019033 0 0 0.134788 0 1.017475 0 0 0.110197 0.12869 0 1.020252 0
|
| 70 |
+
H H22 1 0.13108367 0.28446153 0.93511957 1 0 0.096631 0 0.951498 0 0 0.111879 0 1.005943 0 0 0.113794 0 1.006132 0 0 0.105129 0.110432 0 1.006043 0
|
| 71 |
+
H H23 1 0.86891176 0.71553618 0.06487982 1 0 0.096633 0 0.95144 0 0 0.111881 0 1.005893 0 0 0.113798 0 1.006074 0 0 0.105137 0.110435 0 1.005992 0
|
| 72 |
+
H H24 1 0.32647939 0.11965717 0.97498318 1 0 0.107271 0 0.970724 0 0 0.117112 0 1.033949 0 0 0.120561 0 1.031156 0 0 0.106915 0.114524 0 1.036092 0
|
| 73 |
+
H H25 1 0.67352160 0.88034111 0.02501536 1 0 0.107267 0 0.970708 0 0 0.117081 0 1.033962 0 0 0.12051 0 1.031194 0 0 0.106912 0.114482 0 1.036118 0
|
| 74 |
+
H H26 1 0.37792718 0.85986039 0.93683377 1 0 0.116369 0 0.960168 0 0 0.127325 0 1.016401 0 0 0.13091 0 1.015162 0 0 0.108225 0.124673 0 1.017502 0
|
| 75 |
+
H H27 1 0.62207684 0.14013932 0.06316561 1 0 0.116352 0 0.960196 0 0 0.127301 0 1.016433 0 0 0.130888 0 1.015191 0 0 0.10821 0.124649 0 1.017528 0
|
| 76 |
+
H H28 1 0.13570662 0.65230979 0.82033287 1 0 0.094936 0 0.943033 0 0 0.101985 0 1.006487 0 0 0.105348 0 1.002718 0 0 0.125043 0.099427 0 1.009337 0
|
| 77 |
+
H H29 1 0.86429460 0.34768935 0.17966736 1 0 0.095041 0 0.942911 0 0 0.10201 0 1.006457 0 0 0.105373 0 1.002688 0 0 0.125059 0.099455 0 1.009301 0
|
| 78 |
+
C C30 1 0.28646760 0.40556348 0.56173535 1 0 0.802969 0 3.752848 0 0 0.76233 0 4.045693 0 0 0.798408 0 4.032572 0 0 0.246814 0.737761 0 4.053606 0
|
| 79 |
+
C C31 1 0.71353076 0.59443524 0.43826403 1 0 0.80301 0 3.752847 0 0 0.762288 0 4.045807 0 0 0.798366 0 4.032685 0 0 0.246789 0.737725 0 4.053715 0
|
| 80 |
+
C C32 1 0.21671031 0.28142761 0.59880700 1 0 -0.244869 0 3.674484 0 0 -0.289108 0 3.92541 0 0 -0.293688 0 3.932129 0 0 -0.160048 -0.285877 0 3.920801 0
|
| 81 |
+
C C33 1 0.78328805 0.71857110 0.40119239 1 0 -0.244854 0 3.674404 0 0 -0.289072 0 3.925341 0 0 -0.293654 0 3.932053 0 0 -0.160024 -0.285853 0 3.920743 0
|
| 82 |
+
C C34 1 0.01127636 0.22329766 0.56445192 1 0 -0.229508 0 3.690655 0 0 -0.269627 0 3.943873 0 0 -0.273924 0 3.950212 0 0 -0.162319 -0.266727 0 3.939288 0
|
| 83 |
+
C C35 1 0.98872075 0.77670149 0.43554832 1 0 -0.229555 0 3.69062 0 0 -0.269656 0 3.943819 0 0 -0.273945 0 3.950146 0 0 -0.162378 -0.266754 0 3.939239 0
|
| 84 |
+
C C36 1 0.89274678 0.34288923 0.61276642 1 0 0.700669 0 3.834977 0 0 0.659017 0 4.134587 0 0 0.692437 0 4.12712 0 0 0.190663 0.636508 0 4.138611 0
|
| 85 |
+
C C37 1 0.10725158 0.65710949 0.38723297 1 0 0.700709 0 3.834837 0 0 0.659012 0 4.134493 0 0 0.692428 0 4.127028 0 0 0.190677 0.636504 0 4.138515 0
|
| 86 |
+
C C38 1 0.57375641 0.57105475 0.88389489 1 0 0.672694 0 3.897713 0 0 0.629848 0 4.205469 0 0 0.662689 0 4.197683 0 0 0.185121 0.607774 0 4.209555 0
|
| 87 |
+
C C39 1 0.42624363 0.42894541 0.11610535 1 0 0.672669 0 3.897721 0 0 0.629826 0 4.205478 0 0 0.662664 0 4.19769 0 0 0.185103 0.607751 0 4.209567 0
|
| 88 |
+
C C40 1 0.47471156 0.56053162 0.98287397 1 0 -0.228544 0 3.695363 0 0 -0.269419 0 3.947785 0 0 -0.273702 0 3.954645 0 0 -0.162068 -0.26654 0 3.943037 0
|
| 89 |
+
C C41 1 0.52528680 0.43946709 0.01712542 1 0 -0.228478 0 3.695301 0 0 -0.269362 0 3.94775 0 0 -0.273636 0 3.954602 0 0 -0.162064 -0.26649 0 3.943001 0
|
| 90 |
+
C C42 1 0.48211216 0.83397646 0.65380515 1 0 0.167556 0 3.668899 0 0 0.135084 0 3.931946 0 0 0.144121 0 3.945703 0 0 0.065208 0.129242 0 3.922592 0
|
| 91 |
+
C C43 1 0.51789012 0.16602817 0.34619593 1 0 0.167555 0 3.66883 0 0 0.135105 0 3.931854 0 0 0.144137 0 3.945617 0 0 0.065244 0.129265 0 3.922499 0
|
| 92 |
+
C C44 1 0.44509883 0.97095576 0.65866918 1 0 -0.11536 0 3.733987 0 0 -0.129464 0 3.990487 0 0 -0.136393 0 4.011437 0 0 -0.083145 -0.125014 0 3.976617 0
|
| 93 |
+
C C45 1 0.55490097 0.02904354 0.34132936 1 0 -0.11524 0 3.733939 0 0 -0.12934 0 3.990429 0 0 -0.136269 0 4.011383 0 0 -0.083117 -0.124891 0 3.976559 0
|
| 94 |
+
C C46 1 0.57016675 0.09597123 0.71837850 1 0 -0.053464 0 3.678246 0 0 -0.078876 0 3.926984 0 0 -0.076695 0 3.945097 0 0 -0.063891 -0.080085 0 3.914903 0
|
| 95 |
+
C C47 1 0.42983404 0.90403297 0.28162174 1 0 -0.053622 0 3.678421 0 0 -0.079027 0 3.927184 0 0 -0.076849 0 3.945298 0 0 -0.063926 -0.080234 0 3.915103 0
|
| 96 |
+
C C48 1 0.73404123 0.08290772 0.77240080 1 0 0.023185 0 3.785509 0 0 0.040935 0 4.015412 0 0 0.037748 0 4.040924 0 0 -0.003043 0.04274 0 3.998337 0
|
| 97 |
+
C C49 1 0.26596017 0.91709243 0.22759943 1 0 0.023337 0 3.785424 0 0 0.041061 0 4.015333 0 0 0.037877 0 4.040844 0 0 -0.003059 0.042864 0 3.99826 0
|
| 98 |
+
C C50 1 0.87041457 0.20741416 0.83613767 1 0 -0.105785 0 3.738294 0 0 -0.1284 0 3.992206 0 0 -0.131946 0 4.015485 0 0 -0.085461 -0.125668 0 3.976325 0
|
| 99 |
+
C C51 1 0.12958075 0.79259005 0.16386258 1 0 -0.105851 0 3.738677 0 0 -0.128485 0 3.992594 0 0 -0.132029 0 4.015872 0 0 -0.085494 -0.125751 0 3.97671 0
|
| 100 |
+
C C52 1 0.02806628 0.18969336 0.88559461 1 0 -0.109357 0 3.762923 0 0 -0.130524 0 4.013917 0 0 -0.134064 0 4.038473 0 0 -0.087755 -0.12818 0 3.997331 0
|
| 101 |
+
C C53 1 0.97193776 0.81030545 0.11440899 1 0 -0.109314 0 3.763198 0 0 -0.130499 0 4.014177 0 0 -0.13404 0 4.03874 0 0 -0.087769 -0.128153 0 3.997582 0
|
| 102 |
+
C C54 1 0.06316238 0.04708533 0.87381533 1 0 0.021604 0 3.802795 0 0 0.038693 0 4.032846 0 0 0.035609 0 4.058567 0 0 -0.00395 0.040662 0 4.015497 0
|
| 103 |
+
C C55 1 0.93683454 0.95291280 0.12618490 1 0 0.021558 0 3.802799 0 0 0.038658 0 4.032799 0 0 0.03557 0 4.058519 0 0 -0.003954 0.040631 0 4.015445 0
|
| 104 |
+
C C56 1 0.22587690 0.02477926 0.92247286 1 0 -0.045762 0 3.677189 0 0 -0.072267 0 3.928342 0 0 -0.070057 0 3.946632 0 0 -0.06518 -0.073577 0 3.916063 0
|
| 105 |
+
C C57 1 0.77412364 0.97522334 0.07752822 1 0 -0.045644 0 3.677293 0 0 -0.072145 0 3.928439 0 0 -0.069922 0 3.946739 0 0 -0.065146 -0.07345 0 3.916163 0
|
| 106 |
+
C C58 1 0.25277486 0.88361904 0.90434545 1 0 -0.112068 0 3.718227 0 0 -0.12736 0 3.97565 0 0 -0.134454 0 3.996482 0 0 -0.083238 -0.122751 0 3.961805 0
|
| 107 |
+
C C59 1 0.74722924 0.11638126 0.09565309 1 0 -0.112133 0 3.71835 0 0 -0.127422 0 3.975733 0 0 -0.134517 0 3.996556 0 0 -0.083238 -0.122809 0 3.961887 0
|
| 108 |
+
C C60 1 0.11651228 0.76535766 0.83897171 1 0 0.166912 0 3.675833 0 0 0.135251 0 3.940606 0 0 0.144497 0 3.954409 0 0 0.064284 0.12918 0 3.93098 0
|
| 109 |
+
C C61 1 0.88348919 0.23464308 0.16102768 1 0 0.166817 0 3.675767 0 0 0.135238 0 3.940497 0 0 0.144483 0 3.954302 0 0 0.06426 0.129166 0 3.930873 0
|
| 110 |
+
C C62 1 0.93105438 0.92125093 0.81057946 1 0 0.141772 0 3.750533 0 0 0.137134 0 3.991986 0 0 0.141634 0 4.01277 0 0 0.119535 0.134329 0 3.97772 0
|
| 111 |
+
C C63 1 0.06894976 0.07874922 0.18942077 1 0 0.141771 0 3.750517 0 0 0.137197 0 3.991866 0 0 0.1417 0 4.012652 0 0 0.119551 0.134388 0 3.9776 0
|
| 112 |
+
C C64 1 0.76240138 0.93977552 0.76061815 1 0 0.13912 0 3.748103 0 0 0.134205 0 3.987287 0 0 0.138634 0 4.008214 0 0 0.119692 0.131126 0 3.973194 0
|
| 113 |
+
C C65 1 0.23760060 0.06022767 0.23938209 1 0 0.139073 0 3.74812 0 0 0.134162 0 3.987267 0 0 0.138588 0 4.008194 0 0 0.119785 0.131086 0 3.973173 0
|
| 114 |
+
N N66 1 0.63639998 0.81802921 0.70229716 1 0 -0.416902 0 3.254611 0 0 -0.371345 0 3.518917 0 0 -0.3869 0 3.537088 0 0 -0.382203 -0.360652 0 3.506612 0
|
| 115 |
+
N N67 1 0.36360119 0.18197008 0.29770139 1 0 -0.416942 0 3.25469 0 0 -0.3714 0 3.518995 0 0 -0.386954 0 3.537169 0 0 -0.382277 -0.360707 0 3.506691 0
|
| 116 |
+
N N68 1 0.95880624 0.78244995 0.79426258 1 0 -0.436194 0 3.233699 0 0 -0.393661 0 3.503675 0 0 -0.40936 0 3.520702 0 0 -0.385257 -0.382701 0 3.491482 0
|
| 117 |
+
N N69 1 0.04119512 0.21755036 0.20573596 1 0 -0.43615 0 3.233666 0 0 -0.393658 0 3.503594 0 0 -0.409361 0 3.520625 0 0 -0.385251 -0.382694 0 3.4914 0
|
| 118 |
+
O O70 1 0.41968360 0.50310060 0.62110742 1 0 -0.753194 0 2.083229 0 0 -0.713935 0 2.349054 0 0 -0.740492 0 2.336072 0 0 -0.438322 -0.694878 0 2.357314 0
|
| 119 |
+
O O71 1 0.58031625 0.49689854 0.37889282 1 0 -0.753214 0 2.083326 0 0 -0.713919 0 2.349183 0 0 -0.740479 0 2.336202 0 0 -0.438308 -0.69486 0 2.357441 0
|
| 120 |
+
O O72 1 0.21150269 0.40391883 0.47109705 1 0 -0.726886 0 2.041902 0 0 -0.687271 0 2.294769 0 0 -0.713939 0 2.284265 0 0 -0.416225 -0.66792 0 2.301053 0
|
| 121 |
+
O O73 1 0.78849567 0.59607988 0.52890233 1 0 -0.726911 0 2.041847 0 0 -0.687269 0 2.294753 0 0 -0.713936 0 2.284246 0 0 -0.416227 -0.667924 0 2.301038 0
|
| 122 |
+
O O74 1 0.96957501 0.46912924 0.68459148 1 0 -0.705641 0 2.000215 0 0 -0.659974 0 2.239733 0 0 -0.686361 0 2.231734 0 0 -0.406175 -0.641379 0 2.244311 0
|
| 123 |
+
O O75 1 0.03042472 0.53086948 0.31540791 1 0 -0.705648 0 2.000151 0 0 -0.659933 0 2.239656 0 0 -0.686321 0 2.231659 0 0 -0.406177 -0.641338 0 2.244234 0
|
| 124 |
+
O O76 1 0.72075258 0.31955424 0.58177743 1 0 -0.689041 0 1.957055 0 0 -0.65188 0 2.198257 0 0 -0.677128 0 2.190946 0 0 -0.380663 -0.634182 0 2.20283 0
|
| 125 |
+
O O77 1 0.27924727 0.68044490 0.41822280 1 0 -0.689046 0 1.957046 0 0 -0.651873 0 2.198256 0 0 -0.677119 0 2.190946 0 0 -0.380657 -0.634174 0 2.20283 0
|
| 126 |
+
O O78 1 0.64756567 0.46325162 0.81929502 1 0 -0.695847 0 2.006033 0 0 -0.653389 0 2.248491 0 0 -0.678202 0 2.240323 0 0 -0.386899 -0.635887 0 2.253591 0
|
| 127 |
+
O O79 1 0.35243573 0.53674852 0.18070522 1 0 -0.695822 0 2.006039 0 0 -0.653381 0 2.248521 0 0 -0.678193 0 2.240351 0 0 -0.38688 -0.635875 0 2.25362 0
|
| 128 |
+
O O80 1 0.57981971 0.68754043 0.86413330 1 0 -0.694619 0 2.016104 0 0 -0.659852 0 2.262612 0 0 -0.684588 0 2.255887 0 0 -0.383206 -0.642183 0 2.266548 0
|
| 129 |
+
O O81 1 0.42018002 0.31245828 0.13586608 1 0 -0.694613 0 2.016067 0 0 -0.659846 0 2.262573 0 0 -0.684586 0 2.255853 0 0 -0.383204 -0.642177 0 2.266511 0
|
qmof_database/relaxed_structures/qmof-842f424.cif
ADDED
|
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH23C30(NO)4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.51970958
|
| 5 |
+
_cell_length_b 16.95335834
|
| 6 |
+
_cell_length_c 18.21460256
|
| 7 |
+
_cell_angle_alpha 89.99932569
|
| 8 |
+
_cell_angle_beta 89.99937173
|
| 9 |
+
_cell_angle_gamma 93.23895747
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH23C30(NO)4
|
| 12 |
+
_chemical_formula_sum 'Zn4 H92 C120 N16 O16'
|
| 13 |
+
_cell_volume 2626.67249159
|
| 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 0.86056162 0.92140836 0.18797297 1 1.24553 0 0.693021 0.761471 0 2.375062 0
|
| 35 |
+
Zn Zn1 1 0.63943776 0.57858684 0.68797524 1 1.245544 0 0.69298 0.761378 0 2.375058 0
|
| 36 |
+
Zn Zn2 1 0.13942885 0.07859692 0.81202683 1 1.24546 0 0.693047 0.761544 0 2.374894 0
|
| 37 |
+
Zn Zn3 1 0.36056603 0.42141079 0.31202896 1 1.245458 0 0.693025 0.761489 0 2.375151 0
|
| 38 |
+
H H4 1 0.29188212 0.81753688 0.08378220 1 0.084301 0 0.094862 0.099527 0 1.071943 0
|
| 39 |
+
H H5 1 0.20812108 0.68246146 0.58379128 1 0.084365 0 0.094842 0.099513 0 1.071808 0
|
| 40 |
+
H H6 1 0.70810176 0.18244948 0.91621157 1 0.084116 0 0.094859 0.099485 0 1.071875 0
|
| 41 |
+
H H7 1 0.79189768 0.31753327 0.41622226 1 0.084351 0 0.09484 0.099476 0 1.071944 0
|
| 42 |
+
H H8 1 0.15959041 0.58318308 0.16566476 1 0.089378 0 0.101527 0.112994 0 1.038867 0
|
| 43 |
+
H H9 1 0.34041000 0.91681823 0.66565372 1 0.089535 0 0.101535 0.113074 0 1.038839 0
|
| 44 |
+
H H10 1 0.84043456 0.41680339 0.83434933 1 0.089897 0 0.101517 0.113099 0 1.038813 0
|
| 45 |
+
H H11 1 0.65957990 0.08319295 0.33432468 1 0.089628 0 0.101503 0.11298 0 1.038875 0
|
| 46 |
+
H H12 1 0.60415137 0.69702920 0.22513673 1 0.098052 0 0.099618 0.110412 0 1.031771 0
|
| 47 |
+
H H13 1 0.89583966 0.80298495 0.72513482 1 0.09865 0 0.099622 0.110387 0 1.031832 0
|
| 48 |
+
H H14 1 0.39584147 0.30298790 0.77487405 1 0.098842 0 0.099645 0.110408 0 1.031747 0
|
| 49 |
+
H H15 1 0.10415234 0.19702388 0.27485840 1 0.098115 0 0.09959 0.110344 0 1.031777 0
|
| 50 |
+
H H16 1 0.83424617 0.66798106 0.06111899 1 0.078803 0 0.109889 0.093635 0 0.985621 0
|
| 51 |
+
H H17 1 0.66575391 0.83201474 0.56110643 1 0.079041 0 0.109865 0.09362 0 0.985652 0
|
| 52 |
+
H H18 1 0.16574672 0.33198997 0.93890168 1 0.079957 0 0.109992 0.0938 0 0.985678 0
|
| 53 |
+
H H19 1 0.33423187 0.16799053 0.43887087 1 0.079057 0 0.109934 0.093647 0 0.985689 0
|
| 54 |
+
H H20 1 0.91004962 0.62601893 0.14098515 1 0.033201 0 0.10536 0.081901 0 0.971309 0
|
| 55 |
+
H H21 1 0.58994397 0.87398931 0.64096596 1 0.033642 0 0.105372 0.082008 0 0.97109 0
|
| 56 |
+
H H22 1 0.08995515 0.37396513 0.85904266 1 0.033855 0 0.105436 0.082155 0 0.971137 0
|
| 57 |
+
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| 202 |
+
C C168 1 0.27348578 0.64854944 0.40515165 1 0.031452 0 -0.070552 -0.105745 0 3.916421 0
|
| 203 |
+
C C169 1 0.22653123 0.85146275 0.90514516 1 0.031936 0 -0.070339 -0.105611 0 3.916134 0
|
| 204 |
+
C C170 1 0.72651122 0.35146235 0.59485365 1 0.031303 0 -0.070503 -0.105787 0 3.916504 0
|
| 205 |
+
C C171 1 0.77346078 0.14854608 0.09484696 1 0.031554 0 -0.070567 -0.10593 0 3.916508 0
|
| 206 |
+
C C172 1 0.36853045 0.61583196 0.46270100 1 -0.038523 0 0.012744 0.151149 0 4.005885 0
|
| 207 |
+
C C173 1 0.13148078 0.88418295 0.96269467 1 -0.039051 0 0.01267 0.151035 0 4.005853 0
|
| 208 |
+
C C174 1 0.63146167 0.38417805 0.53730649 1 -0.038946 0 0.01274 0.151035 0 4.006128 0
|
| 209 |
+
C C175 1 0.86850687 0.11581759 0.03730075 1 -0.03877 0 0.012652 0.150958 0 4.005855 0
|
| 210 |
+
C C176 1 0.29938528 0.56635607 0.51715555 1 0.031788 0 -0.073198 -0.164454 0 3.90219 0
|
| 211 |
+
C C177 1 0.20062481 0.93364853 0.01715233 1 0.031594 0 -0.073161 -0.164255 0 3.902148 0
|
| 212 |
+
C C178 1 0.70060290 0.43364979 0.48285030 1 0.031595 0 -0.073226 -0.164292 0 3.902161 0
|
| 213 |
+
C C179 1 0.79935204 0.06634961 0.98284748 1 0.031757 0 -0.073076 -0.164115 0 3.90155 0
|
| 214 |
+
C C180 1 0.38722899 0.54672914 0.57811036 1 0.416211 0 0.051825 0.096498 0 3.931166 0
|
| 215 |
+
C C181 1 0.11278562 0.95326459 0.07811179 1 0.416462 0 0.051695 0.096229 0 3.931526 0
|
| 216 |
+
C C182 1 0.61276218 0.45327142 0.42189439 1 0.416401 0 0.051846 0.096552 0 3.931147 0
|
| 217 |
+
C C183 1 0.88721248 0.04673480 0.92189187 1 0.415947 0 0.051805 0.096399 0 3.931539 0
|
| 218 |
+
C C184 1 0.60945547 0.61526246 0.53206561 1 0.401927 0 0.038119 0.077064 0 3.956277 0
|
| 219 |
+
C C185 1 0.89054987 0.88474380 0.03206301 1 0.402417 0 0.038105 0.076973 0 3.956266 0
|
| 220 |
+
C C186 1 0.39053324 0.38473691 0.46793805 1 0.401811 0 0.03797 0.076871 0 3.956339 0
|
| 221 |
+
C C187 1 0.10944970 0.11525855 0.96793460 1 0.402418 0 0.038109 0.077024 0 3.95625 0
|
| 222 |
+
C C188 1 0.53017679 0.63695441 0.46970584 1 -0.066757 0 -0.086284 -0.182875 0 3.929119 0
|
| 223 |
+
C C189 1 0.96983451 0.86306168 0.96969963 1 -0.067202 0 -0.086298 -0.182843 0 3.9288 0
|
| 224 |
+
C C190 1 0.46981826 0.36304970 0.53029726 1 -0.066983 0 -0.086189 -0.182678 0 3.928972 0
|
| 225 |
+
C C191 1 0.03015308 0.13693827 0.03029359 1 -0.06694 0 -0.086272 -0.182858 0 3.928989 0
|
| 226 |
+
C C192 1 0.89871547 0.76752578 0.46143064 1 0.481603 0 0.030592 0.072915 0 4.018458 0
|
| 227 |
+
C C193 1 0.60131949 0.73246688 0.96142273 1 0.482457 0 0.030546 0.072775 0 4.018472 0
|
| 228 |
+
C C194 1 0.10127504 0.23246827 0.53857960 1 0.481538 0 0.030644 0.073146 0 4.018052 0
|
| 229 |
+
C C195 1 0.39873254 0.26752028 0.03856280 1 0.48106 0 0.030645 0.072968 0 4.018486 0
|
| 230 |
+
C C196 1 0.95513931 0.84170721 0.48526044 1 -0.083665 0 -0.08917 -0.180027 0 3.928953 0
|
| 231 |
+
C C197 1 0.54490181 0.65828218 0.98524975 1 -0.084706 0 -0.089146 -0.179966 0 3.928609 0
|
| 232 |
+
C C198 1 0.04486024 0.15828333 0.51474815 1 -0.083734 0 -0.08921 -0.180265 0 3.928603 0
|
| 233 |
+
C C199 1 0.45514065 0.34170317 0.01473304 1 -0.082957 0 -0.089194 -0.180047 0 3.929076 0
|
| 234 |
+
C C200 1 0.90056430 0.90961598 0.45126059 1 -0.018169 0 0.002347 0.14263 0 4.021321 0
|
| 235 |
+
C C201 1 0.59948793 0.59037096 0.95125306 1 -0.016833 0 0.002469 0.142866 0 4.021059 0
|
| 236 |
+
C C202 1 0.09945557 0.09037816 0.54874856 1 -0.01763 0 0.002574 0.143044 0 4.02111 0
|
| 237 |
+
C C203 1 0.40054725 0.40961200 0.04872809 1 -0.018336 0 0.00244 0.142672 0 4.021798 0
|
| 238 |
+
C C204 1 0.74131711 0.82081149 0.37448624 1 0.483648 0 0.032195 0.075602 0 4.017439 0
|
| 239 |
+
C C205 1 0.75874133 0.67918423 0.87448796 1 0.484438 0 0.032167 0.075497 0 4.018007 0
|
| 240 |
+
C C206 1 0.25868862 0.17919383 0.62552290 1 0.483072 0 0.032298 0.075782 0 4.017822 0
|
| 241 |
+
C C207 1 0.24132925 0.32080062 0.12550197 1 0.484721 0 0.032136 0.075584 0 4.01809 0
|
| 242 |
+
C C208 1 0.95136864 0.98989165 0.47185121 1 -0.007408 0 -0.082406 -0.115652 0 3.955121 0
|
| 243 |
+
C C209 1 0.54866553 0.51009554 0.97183709 1 -0.100674 0 -0.082198 -0.115213 0 3.955257 0
|
| 244 |
+
C C210 1 0.04866162 0.01010075 0.52815903 1 -0.100817 0 -0.082212 -0.115132 0 3.955043 0
|
| 245 |
+
C C211 1 0.45134722 0.48988618 0.02813637 1 -0.008184 0 -0.08241 -0.115428 0 3.955284 0
|
| 246 |
+
C C212 1 0.79032327 0.89749442 0.39435439 1 -0.058524 0 -0.085506 -0.172682 0 3.920126 0
|
| 247 |
+
C C213 1 0.70974277 0.60249986 0.89435221 1 -0.059701 0 -0.085736 -0.172869 0 3.920473 0
|
| 248 |
+
C C214 1 0.20969896 0.10251154 0.60565310 1 -0.058784 0 -0.085687 -0.172955 0 3.920487 0
|
| 249 |
+
C C215 1 0.29029963 0.39748491 0.10563003 1 -0.058554 0 -0.085574 -0.172813 0 3.920491 0
|
| 250 |
+
N N216 1 0.06395340 0.70455058 0.08272433 1 -1.236958 0 -0.444732 -0.33197 0 3.621522 0
|
| 251 |
+
N N217 1 0.43604947 0.79544423 0.58272668 1 -1.23642 0 -0.444846 -0.332249 0 3.621705 0
|
| 252 |
+
N N218 1 0.93604120 0.29542577 0.91728042 1 -1.236981 0 -0.444773 -0.332225 0 3.622147 0
|
| 253 |
+
N N219 1 0.56393743 0.20456044 0.41725886 1 -1.236731 0 -0.444662 -0.331987 0 3.621617 0
|
| 254 |
+
N N220 1 0.02411482 0.85416326 0.23959285 1 -1.2641 0 -0.332586 -0.2416 0 3.565711 0
|
| 255 |
+
N N221 1 0.47589491 0.64584296 0.73959269 1 -1.263793 0 -0.332513 -0.241577 0 3.565512 0
|
| 256 |
+
N N222 1 0.97588190 0.14585739 0.76041574 1 -1.264668 0 -0.332608 -0.24163 0 3.565669 0
|
| 257 |
+
N N223 1 0.52410066 0.35415466 0.26040986 1 -1.264011 0 -0.332486 -0.241596 0 3.565788 0
|
| 258 |
+
N N224 1 0.53866442 0.57271363 0.58682208 1 -1.25857 0 -0.339253 -0.250735 0 3.610311 0
|
| 259 |
+
N N225 1 0.96135004 0.92727949 0.08682362 1 -1.258691 0 -0.339183 -0.250747 0 3.610527 0
|
| 260 |
+
N N226 1 0.46133202 0.42728103 0.41317883 1 -1.258528 0 -0.339256 -0.250855 0 3.610546 0
|
| 261 |
+
N N227 1 0.03864495 0.07272403 0.91317619 1 -1.25873 0 -0.339282 -0.2509 0 3.610683 0
|
| 262 |
+
N N228 1 0.79302515 0.75598776 0.40694227 1 -1.192479 0 -0.33043 -0.280457 0 3.36192 0
|
| 263 |
+
N N229 1 0.70702674 0.74400866 0.90693809 1 -1.192854 0 -0.330451 -0.280297 0 3.362032 0
|
| 264 |
+
N N230 1 0.20696744 0.24401516 0.59307017 1 -1.192061 0 -0.330531 -0.280706 0 3.362435 0
|
| 265 |
+
N N231 1 0.29304144 0.25597558 0.09305129 1 -1.192639 0 -0.330546 -0.280623 0 3.36195 0
|
| 266 |
+
O O232 1 0.69161124 0.83651305 0.19027475 1 -1.18298 0 -0.336811 -0.565423 0 2.369496 0
|
| 267 |
+
O O233 1 0.80838188 0.66349037 0.69027637 1 -1.183104 0 -0.336899 -0.56549 0 2.369486 0
|
| 268 |
+
O O234 1 0.30836399 0.16350399 0.80972945 1 -1.183155 0 -0.336864 -0.565445 0 2.369514 0
|
| 269 |
+
O O235 1 0.19161868 0.33651021 0.30971850 1 -1.183157 0 -0.336954 -0.565513 0 2.369441 0
|
| 270 |
+
O O236 1 0.54574196 0.88959171 0.10115075 1 -1.185362 0 -0.33966 -0.566937 0 2.099341 0
|
| 271 |
+
O O237 1 0.95425520 0.61041946 0.60115217 1 -1.18497 0 -0.339695 -0.566946 0 2.099555 0
|
| 272 |
+
O O238 1 0.45423759 0.11040999 0.89884192 1 -1.185172 0 -0.339663 -0.566859 0 2.099642 0
|
| 273 |
+
O O239 1 0.04577330 0.38957884 0.39885368 1 -1.185292 0 -0.339653 -0.566917 0 2.099505 0
|
| 274 |
+
O O240 1 0.55374186 0.55723501 0.27262696 1 -1.183379 0 -0.330876 -0.560603 0 2.116175 0
|
| 275 |
+
O O241 1 0.94626243 0.94278205 0.77261785 1 -1.183727 0 -0.330821 -0.560546 0 2.11614 0
|
| 276 |
+
O O242 1 0.44628584 0.44277864 0.72738768 1 -1.183111 0 -0.330739 -0.560478 0 2.115964 0
|
| 277 |
+
O O243 1 0.05374009 0.05723803 0.22736440 1 -1.183477 0 -0.330895 -0.56061 0 2.116309 0
|
| 278 |
+
O O244 1 0.30151086 0.51267318 0.25558162 1 -1.167941 0 -0.340954 -0.554287 0 2.319104 0
|
| 279 |
+
O O245 1 0.19849565 0.98733989 0.75557004 1 -1.167737 0 -0.340984 -0.554352 0 2.318816 0
|
| 280 |
+
O O246 1 0.69852522 0.48733046 0.74443191 1 -1.167602 0 -0.34106 -0.55439 0 2.31865 0
|
| 281 |
+
O O247 1 0.80150441 0.01267900 0.24441056 1 -1.167958 0 -0.340992 -0.554376 0 2.318934 0
|
qmof_database/relaxed_structures/qmof-84d07ac.cif
ADDED
|
@@ -0,0 +1,145 @@
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_K2P2H22C10O13
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.00819736
|
| 5 |
+
_cell_length_b 8.10358390
|
| 6 |
+
_cell_length_c 17.53583135
|
| 7 |
+
_cell_angle_alpha 101.32065175
|
| 8 |
+
_cell_angle_beta 101.49085676
|
| 9 |
+
_cell_angle_gamma 90.02408647
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural K2P2H22C10O13
|
| 12 |
+
_chemical_formula_sum 'K4 P4 H44 C20 O26'
|
| 13 |
+
_cell_volume 956.12783021
|
| 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 |
+
K K0 1 0.77752615 0.42349278 0.92507425 1 0 0.948678 0 0.467248 0 0 0.914603 0 0.632896 0 0 0.925751 0 0.612866 0 0 0.830578 0.906099 0 0.647267 0
|
| 49 |
+
K K1 1 0.85198369 0.07645305 0.07494960 1 0 0.948806 0 0.467633 0 0 0.9148 0 0.63323 0 0 0.925817 0 0.613439 0 0 0.831208 0.906329 0 0.647548 0
|
| 50 |
+
K K2 1 0.22246085 0.57650936 0.07492828 1 0 0.948684 0 0.467225 0 0 0.914585 0 0.632895 0 0 0.925731 0 0.612866 0 0 0.830588 0.906078 0 0.647265 0
|
| 51 |
+
K K3 1 0.14802186 0.92354151 0.92505426 1 0 0.948783 0 0.467634 0 0 0.914799 0 0.633211 0 0 0.92582 0 0.61341 0 0 0.831209 0.906329 0 0.647527 0
|
| 52 |
+
P P4 1 0.20648293 0.45817899 0.85529733 1 0 1.602162 0 4.926172 0 0 1.432865 0 5.451538 0 0 1.489989 0 5.399683 0 0 0.386399 1.393066 0 5.486799 0
|
| 53 |
+
P P5 1 0.35051262 0.04192018 0.14465406 1 0 1.600084 0 4.933159 0 0 1.430619 0 5.458732 0 0 1.487944 0 5.406703 0 0 0.385073 1.390697 0 5.494075 0
|
| 54 |
+
P P6 1 0.79349994 0.54182819 0.14470534 1 0 1.60209 0 4.926201 0 0 1.432776 0 5.45157 0 0 1.489899 0 5.399718 0 0 0.386356 1.392974 0 5.486828 0
|
| 55 |
+
P P7 1 0.64950203 0.95808196 0.85534838 1 0 1.600295 0 4.932784 0 0 1.430864 0 5.458332 0 0 1.488186 0 5.40631 0 0 0.385208 1.390942 0 5.493681 0
|
| 56 |
+
H H8 1 0.94858855 0.08977394 0.73927742 1 0 0.102938 0 0.938007 0 0 0.110095 0 1.005357 0 0 0.112438 0 1.003299 0 0 0.119424 0.10826 0 1.007073 0
|
| 57 |
+
H H9 1 0.20898309 0.41036281 0.26080262 1 0 0.102698 0 0.936957 0 0 0.110084 0 1.004231 0 0 0.112414 0 1.002242 0 0 0.119311 0.108247 0 1.005946 0
|
| 58 |
+
H H10 1 0.05141293 0.91022701 0.26071987 1 0 0.102907 0 0.938035 0 0 0.110062 0 1.005411 0 0 0.112405 0 1.003354 0 0 0.119421 0.108224 0 1.007123 0
|
| 59 |
+
H H11 1 0.79102427 0.58963938 0.73919640 1 0 0.102691 0 0.936991 0 0 0.110063 0 1.004285 0 0 0.112388 0 1.002299 0 0 0.11933 0.108228 0 1.005999 0
|
| 60 |
+
H H12 1 0.20809367 0.12667295 0.76991235 1 0 0.089499 0 0.933817 0 0 0.098335 0 1.000892 0 0 0.100118 0 0.999543 0 0 0.11759 0.096904 0 1.002082 0
|
| 61 |
+
H H13 1 0.43776530 0.37341211 0.23006247 1 0 0.089626 0 0.933631 0 0 0.098445 0 1.000724 0 0 0.100298 0 0.999358 0 0 0.117557 0.096982 0 1.001939 0
|
| 62 |
+
H H14 1 0.79190465 0.87332293 0.23008707 1 0 0.089481 0 0.933843 0 0 0.098313 0 1.000932 0 0 0.100095 0 0.999585 0 0 0.117591 0.096883 0 1.00212 0
|
| 63 |
+
H H15 1 0.56223612 0.62658756 0.76993697 1 0 0.089624 0 0.933548 0 0 0.098413 0 1.00067 0 0 0.100264 0 0.999306 0 0 0.11755 0.09695 0 1.001887 0
|
| 64 |
+
H H16 1 0.37768175 0.35462646 0.72203455 1 0 0.078798 0 0.929824 0 0 0.089393 0 0.997521 0 0 0.090536 0 0.996622 0 0 0.112113 0.088412 0 0.998424 0
|
| 65 |
+
H H17 1 0.65492755 0.14534180 0.27784103 1 0 0.079124 0 0.929579 0 0 0.089852 0 0.997611 0 0 0.090972 0 0.996763 0 0 0.112249 0.0889 0 0.998469 0
|
| 66 |
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H H18 1 0.62231682 0.64537446 0.27796536 1 0 0.078759 0 0.929799 0 0 0.08934 0 0.99754 0 0 0.090483 0 0.996646 0 0 0.112112 0.088387 0 0.998415 0
|
| 67 |
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H H19 1 0.34508266 0.85465914 0.72215752 1 0 0.079076 0 0.929779 0 0 0.089797 0 0.99778 0 0 0.090939 0 0.996911 0 0 0.112229 0.088846 0 0.99864 0
|
| 68 |
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H H20 1 0.23560099 0.48084742 0.66035472 1 0 0.084458 0 0.935616 0 0 0.096495 0 0.998934 0 0 0.097752 0 0.997918 0 0 0.109341 0.095484 0 0.999851 0
|
| 69 |
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H H21 1 0.57440268 0.01914458 0.33957155 1 0 0.085913 0 0.935123 0 0 0.097326 0 0.999116 0 0 0.098596 0 0.998132 0 0 0.109765 0.096324 0 0.999973 0
|
| 70 |
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H H22 1 0.76439619 0.51915474 0.33964691 1 0 0.084425 0 0.935589 0 0 0.096475 0 0.998914 0 0 0.097734 0 0.9979 0 0 0.109332 0.095464 0 0.999832 0
|
| 71 |
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H H23 1 0.42559456 0.98085887 0.66042792 1 0 0.085889 0 0.935144 0 0 0.097295 0 0.99913 0 0 0.098565 0 0.998149 0 0 0.109725 0.096291 0 0.999988 0
|
| 72 |
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H H24 1 0.02347505 0.26390672 0.52955579 1 0 0.074514 0 0.961263 0 0 0.088286 0 1.033772 0 0 0.089878 0 1.032286 0 0 0.093076 0.086994 0 1.034958 0
|
| 73 |
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H H25 1 0.49293989 0.23606334 0.47041941 1 0 0.074703 0 0.961074 0 0 0.088119 0 1.033972 0 0 0.089734 0 1.032478 0 0 0.093107 0.086842 0 1.035141 0
|
| 74 |
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H H26 1 0.97652916 0.73609040 0.47044535 1 0 0.074521 0 0.961197 0 0 0.088304 0 1.033706 0 0 0.089892 0 1.032223 0 0 0.093077 0.087013 0 1.034891 0
|
| 75 |
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H H27 1 0.50706002 0.76393506 0.52957980 1 0 0.074712 0 0.961075 0 0 0.088124 0 1.033975 0 0 0.089739 0 1.032484 0 0 0.093112 0.086848 0 1.035141 0
|
| 76 |
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H H28 1 0.15339969 0.07587136 0.50833681 1 0 0.09113 0 0.941438 0 0 0.111177 0 1.003051 0 0 0.111722 0 1.002695 0 0 0.102552 0.1106 0 1.003508 0
|
| 77 |
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H H29 1 0.64432270 0.42403528 0.49163094 1 0 0.090997 0 0.941781 0 0 0.110886 0 1.003714 0 0 0.111466 0 1.003365 0 0 0.102494 0.110315 0 1.004143 0
|
| 78 |
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H H30 1 0.84659888 0.92412958 0.49166139 1 0 0.091151 0 0.941438 0 0 0.111199 0 1.003052 0 0 0.111745 0 1.002696 0 0 0.102572 0.110627 0 1.003504 0
|
| 79 |
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H H31 1 0.35567721 0.57596310 0.50837055 1 0 0.090979 0 0.941801 0 0 0.110881 0 1.003721 0 0 0.111461 0 1.00337 0 0 0.102492 0.110309 0 1.004151 0
|
| 80 |
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H H32 1 0.28287009 0.26675758 0.56219997 1 0 0.069785 0 0.960167 0 0 0.088531 0 1.026648 0 0 0.089167 0 1.026419 0 0 0.091992 0.087941 0 1.026955 0
|
| 81 |
+
H H33 1 0.71985673 0.23317138 0.43778407 1 0 0.069286 0 0.960633 0 0 0.088641 0 1.026395 0 0 0.089263 0 1.026179 0 0 0.09217 0.088031 0 1.02674 0
|
| 82 |
+
H H34 1 0.71713157 0.73324713 0.43779940 1 0 0.06981 0 0.960166 0 0 0.088593 0 1.026614 0 0 0.089229 0 1.026387 0 0 0.092016 0.088001 0 1.026927 0
|
| 83 |
+
H H35 1 0.28014323 0.76682827 0.56221640 1 0 0.069295 0 0.960634 0 0 0.088658 0 1.026386 0 0 0.089281 0 1.026169 0 0 0.092169 0.088041 0 1.026738 0
|
| 84 |
+
H H36 1 0.72133078 0.13118164 0.60673258 1 0 0.078813 0 0.953175 0 0 0.092675 0 1.024265 0 0 0.09455 0 1.022347 0 0 0.091016 0.091229 0 1.025739 0
|
| 85 |
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H H37 1 0.11384914 0.36877577 0.39328950 1 0 0.078798 0 0.952523 0 0 0.093131 0 1.023143 0 0 0.094947 0 1.021266 0 0 0.090994 0.091729 0 1.024569 0
|
| 86 |
+
H H38 1 0.27866475 0.86881677 0.39326629 1 0 0.078843 0 0.953175 0 0 0.0927 0 1.024249 0 0 0.094575 0 1.022332 0 0 0.091012 0.091253 0 1.025724 0
|
| 87 |
+
H H39 1 0.88615094 0.63122643 0.60670894 1 0 0.07881 0 0.952513 0 0 0.093144 0 1.023134 0 0 0.094961 0 1.021256 0 0 0.090993 0.091736 0 1.024567 0
|
| 88 |
+
H H40 1 0.60903733 0.33204594 0.62148495 1 0 0.079885 0 0.973994 0 0 0.094678 0 1.048096 0 0 0.095219 0 1.048102 0 0 0.095959 0.094161 0 1.048264 0
|
| 89 |
+
H H41 1 0.98680386 0.16783864 0.37855229 1 0 0.080914 0 0.973191 0 0 0.095891 0 1.047082 0 0 0.096424 0 1.04706 0 0 0.096406 0.095385 0 1.047234 0
|
| 90 |
+
H H42 1 0.39095992 0.66795746 0.37851794 1 0 0.079954 0 0.973927 0 0 0.094724 0 1.048041 0 0 0.095264 0 1.048049 0 0 0.095972 0.094208 0 1.048207 0
|
| 91 |
+
H H43 1 0.01319350 0.83216734 0.62144628 1 0 0.080871 0 0.973155 0 0 0.095878 0 1.047029 0 0 0.096411 0 1.047007 0 0 0.096387 0.095371 0 1.047181 0
|
| 92 |
+
H H44 1 0.69610252 0.23365220 0.70392532 1 0 0.095378 0 0.952058 0 0 0.109758 0 1.020423 0 0 0.111702 0 1.018562 0 0 0.10337 0.108233 0 1.02194 0
|
| 93 |
+
H H45 1 0.99161257 0.26628341 0.29610125 1 0 0.095687 0 0.952145 0 0 0.110148 0 1.020346 0 0 0.112075 0 1.018462 0 0 0.103693 0.108613 0 1.021902 0
|
| 94 |
+
H H46 1 0.30389617 0.76635124 0.29607484 1 0 0.095389 0 0.952046 0 0 0.109776 0 1.020395 0 0 0.111726 0 1.018528 0 0 0.103366 0.108253 0 1.021909 0
|
| 95 |
+
H H47 1 0.00838909 0.73372131 0.70389698 1 0 0.095655 0 0.952169 0 0 0.110134 0 1.020361 0 0 0.112061 0 1.018479 0 0 0.103682 0.108597 0 1.021921 0
|
| 96 |
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H H48 1 0.63830492 0.71485821 0.04039824 1 0 0.415072 0 0.892279 0 0 0.388177 0 0.950916 0 0 0.398525 0 0.935434 0 0 0.293004 0.380858 0 0.961858 0
|
| 97 |
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H H49 1 0.59802628 0.78483676 0.95951904 1 0 0.413493 0 0.894371 0 0 0.386861 0 0.952833 0 0 0.397237 0 0.937281 0 0 0.292107 0.379531 0 0.963814 0
|
| 98 |
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H H50 1 0.36169359 0.28514143 0.95960325 1 0 0.414971 0 0.892427 0 0 0.3881 0 0.951023 0 0 0.39845 0 0.935537 0 0 0.292957 0.38078 0 0.961965 0
|
| 99 |
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H H51 1 0.40197515 0.21516288 0.04048212 1 0 0.413552 0 0.894304 0 0 0.38693 0 0.95275 0 0 0.397305 0 0.9372 0 0 0.29216 0.379601 0 0.963729 0
|
| 100 |
+
C C52 1 0.06799968 0.18534303 0.75403706 1 0 -0.000976 0 3.584839 0 0 -0.062337 0 3.841806 0 0 -0.057302 0 3.844773 0 0 -0.060842 -0.065613 0 3.839833 0
|
| 101 |
+
C C53 1 0.31353616 0.31475776 0.24599810 1 0 -0.001888 0 3.583025 0 0 -0.063235 0 3.839836 0 0 -0.058389 0 3.843044 0 0 -0.060852 -0.066451 0 3.837829 0
|
| 102 |
+
C C54 1 0.93200022 0.81465538 0.24596158 1 0 -0.00091 0 3.584921 0 0 -0.062266 0 3.841895 0 0 -0.057227 0 3.844856 0 0 -0.060822 -0.065534 0 3.839921 0
|
| 103 |
+
C C55 1 0.68646830 0.68524442 0.75400182 1 0 -0.00179 0 3.582891 0 0 -0.063138 0 3.839608 0 0 -0.058278 0 3.842797 0 0 -0.06082 -0.066359 0 3.837611 0
|
| 104 |
+
C C56 1 0.07560843 0.27069270 0.68368462 1 0 0.365101 0 3.648862 0 0 0.344476 0 3.908482 0 0 0.357021 0 3.915027 0 0 0.146364 0.335687 0 3.904042 0
|
| 105 |
+
C C57 1 0.39132038 0.22930897 0.31628088 1 0 0.365837 0 3.646994 0 0 0.345551 0 3.906508 0 0 0.358055 0 3.912993 0 0 0.147406 0.336823 0 3.902092 0
|
| 106 |
+
C C58 1 0.92438874 0.72930948 0.31631472 1 0 0.365012 0 3.649077 0 0 0.344306 0 3.908815 0 0 0.356859 0 3.915336 0 0 0.146344 0.33551 0 3.904398 0
|
| 107 |
+
C C59 1 0.60868407 0.77069320 0.68371961 1 0 0.365912 0 3.646948 0 0 0.345889 0 3.906033 0 0 0.358388 0 3.912522 0 0 0.147456 0.337161 0 3.901621 0
|
| 108 |
+
C C60 1 0.23571986 0.41182884 0.70815495 1 0 -0.000705 0 3.613715 0 0 -0.069859 0 3.882195 0 0 -0.063935 0 3.885274 0 0 -0.065684 -0.073847 0 3.88032 0
|
| 109 |
+
C C61 1 0.52680816 0.08813825 0.29176251 1 0 -0.00318 0 3.613852 0 0 -0.073006 0 3.883892 0 0 -0.067026 0 3.887017 0 0 -0.066364 -0.077032 0 3.881975 0
|
| 110 |
+
C C62 1 0.76428016 0.58817207 0.29184507 1 0 -0.000517 0 3.613595 0 0 -0.069674 0 3.882167 0 0 -0.063766 0 3.885272 0 0 -0.06562 -0.073682 0 3.880288 0
|
| 111 |
+
C C63 1 0.47319502 0.91186771 0.70823709 1 0 -0.003129 0 3.614082 0 0 -0.072946 0 3.883979 0 0 -0.06698 0 3.887093 0 0 -0.06628 -0.076957 0 3.882019 0
|
| 112 |
+
C C64 1 0.14648913 0.19091899 0.55243069 1 0 -0.072082 0 3.66508 0 0 -0.168612 0 3.932694 0 0 -0.162245 0 3.935696 0 0 -0.149445 -0.172666 0 3.930726 0
|
| 113 |
+
C C65 1 0.59325941 0.30899655 0.44754112 1 0 -0.072034 0 3.66389 0 0 -0.168665 0 3.931286 0 0 -0.162393 0 3.934288 0 0 -0.149659 -0.172694 0 3.929309 0
|
| 114 |
+
C C66 1 0.85351084 0.80908066 0.44756979 1 0 -0.072121 0 3.664972 0 0 -0.168705 0 3.932579 0 0 -0.162337 0 3.935582 0 0 -0.149479 -0.172762 0 3.930606 0
|
| 115 |
+
C C67 1 0.40673909 0.69100311 0.55245810 1 0 -0.071999 0 3.663854 0 0 -0.168646 0 3.931274 0 0 -0.16237 0 3.934274 0 0 -0.149641 -0.17267 0 3.929299 0
|
| 116 |
+
C C68 1 0.72276633 0.25421971 0.64675086 1 0 -0.078187 0 3.632937 0 0 -0.177957 0 3.905131 0 0 -0.171814 0 3.9079 0 0 -0.153962 -0.181822 0 3.903121 0
|
| 117 |
+
C C69 1 0.07530090 0.24571030 0.35326573 1 0 -0.080656 0 3.63149 0 0 -0.180488 0 3.903591 0 0 -0.174458 0 3.906483 0 0 -0.154811 -0.184312 0 3.901666 0
|
| 118 |
+
C C70 1 0.27722768 0.74577744 0.35324776 1 0 -0.078325 0 3.633004 0 0 -0.178054 0 3.905132 0 0 -0.171917 0 3.907905 0 0 -0.153966 -0.181926 0 3.903145 0
|
| 119 |
+
C C71 1 0.92470197 0.75428938 0.64673212 1 0 -0.080559 0 3.631354 0 0 -0.180444 0 3.903492 0 0 -0.174422 0 3.906383 0 0 -0.154774 -0.184262 0 3.901573 0
|
| 120 |
+
O O72 1 0.03510269 0.30911065 0.82060999 1 0 -0.537808 0 2.228057 0 0 -0.461132 0 2.478676 0 0 -0.479329 0 2.468157 0 0 -0.265383 -0.448343 0 2.48563 0
|
| 121 |
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O O73 1 0.21394591 0.19097655 0.17945267 1 0 -0.536827 0 2.227226 0 0 -0.460592 0 2.477824 0 0 -0.478732 0 2.46733 0 0 -0.265289 -0.447832 0 2.484774 0
|
| 122 |
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O O74 1 0.96489417 0.69088523 0.17938874 1 0 -0.537868 0 2.228178 0 0 -0.461144 0 2.478749 0 0 -0.479342 0 2.468234 0 0 -0.265448 -0.448371 0 2.485712 0
|
| 123 |
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O O75 1 0.78606122 0.80902057 0.82054813 1 0 -0.536879 0 2.22719 0 0 -0.460691 0 2.477801 0 0 -0.478832 0 2.467302 0 0 -0.265291 -0.447931 0 2.48476 0
|
| 124 |
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O O76 1 0.12019706 0.13852499 0.62320884 1 0 -0.341736 0 2.23696 0 0 -0.272189 0 2.486299 0 0 -0.288468 0 2.487484 0 0 -0.226643 -0.260649 0 2.485102 0
|
| 125 |
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O O77 1 0.49654459 0.36139750 0.37676034 1 0 -0.341629 0 2.235102 0 0 -0.271745 0 2.484363 0 0 -0.287985 0 2.485536 0 0 -0.227093 -0.260223 0 2.483179 0
|
| 126 |
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O O78 1 0.87980448 0.86147719 0.37679142 1 0 -0.341713 0 2.236979 0 0 -0.27212 0 2.486329 0 0 -0.288395 0 2.487507 0 0 -0.226621 -0.260573 0 2.485133 0
|
| 127 |
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O O79 1 0.50345550 0.63860467 0.62324038 1 0 -0.341706 0 2.235064 0 0 -0.271917 0 2.484292 0 0 -0.288163 0 2.485467 0 0 -0.227152 -0.260398 0 2.483105 0
|
| 128 |
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O O80 1 0.90202097 0.34916454 0.65665157 1 0 -0.337005 0 2.29042 0 0 -0.26294 0 2.536985 0 0 -0.28057 0 2.539383 0 0 -0.220832 -0.2505 0 2.534998 0
|
| 129 |
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O O81 1 0.24461383 0.15082468 0.34331898 1 0 -0.33536 0 2.287948 0 0 -0.262085 0 2.53531 0 0 -0.279386 0 2.537456 0 0 -0.22112 -0.249915 0 2.533502 0
|
| 130 |
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O O82 1 0.09797462 0.65083514 0.34334684 1 0 -0.336967 0 2.290474 0 0 -0.26291 0 2.537069 0 0 -0.280538 0 2.539464 0 0 -0.220833 -0.250469 0 2.535084 0
|
| 131 |
+
O O83 1 0.75538765 0.84917625 0.65667945 1 0 -0.33546 0 2.287976 0 0 -0.262271 0 2.535296 0 0 -0.279559 0 2.537435 0 0 -0.221191 -0.250105 0 2.533488 0
|
| 132 |
+
O O84 1 0.20657369 0.53472302 0.77588790 1 0 -0.499977 0 2.194957 0 0 -0.424023 0 2.450041 0 0 -0.442302 0 2.43882 0 0 -0.21654 -0.411162 0 2.457536 0
|
| 133 |
+
O O85 1 0.42988404 0.96527581 0.22402983 1 0 -0.499139 0 2.196506 0 0 -0.422247 0 2.451024 0 0 -0.440795 0 2.440045 0 0 -0.215552 -0.409254 0 2.458426 0
|
| 134 |
+
O O86 1 0.79342197 0.46527788 0.22411292 1 0 -0.499998 0 2.194943 0 0 -0.424057 0 2.450079 0 0 -0.442331 0 2.43886 0 0 -0.216563 -0.411201 0 2.457599 0
|
| 135 |
+
O O87 1 0.57012035 0.03472508 0.77597168 1 0 -0.499147 0 2.196417 0 0 -0.422292 0 2.450933 0 0 -0.440841 0 2.43996 0 0 -0.21558 -0.4093 0 2.458338 0
|
| 136 |
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O O88 1 0.39832322 0.37968804 0.87862793 1 0 -0.909212 0 1.902813 0 0 -0.840017 0 2.146477 0 0 -0.865142 0 2.124942 0 0 -0.456111 -0.822194 0 2.160943 0
|
| 137 |
+
O O89 1 0.51912678 0.12034448 0.12127911 1 0 -0.908007 0 1.905076 0 0 -0.838688 0 2.148745 0 0 -0.863823 0 2.127174 0 0 -0.455739 -0.820847 0 2.163222 0
|
| 138 |
+
O O90 1 0.60167188 0.62030155 0.12137065 1 0 -0.909165 0 1.903068 0 0 -0.83996 0 2.146754 0 0 -0.865081 0 2.125218 0 0 -0.45611 -0.822139 0 2.161224 0
|
| 139 |
+
O O91 1 0.48087731 0.87965012 0.87872178 1 0 -0.908152 0 1.904764 0 0 -0.838864 0 2.148482 0 0 -0.864 0 2.126911 0 0 -0.455854 -0.821021 0 2.16296 0
|
| 140 |
+
O O92 1 0.12810314 0.58542024 0.91402217 1 0 -0.940102 0 1.89478 0 0 -0.882511 0 2.152422 0 0 -0.907074 0 2.131293 0 0 -0.532759 -0.864945 0 2.166505 0
|
| 141 |
+
O O93 1 0.21334634 0.91482421 0.08591709 1 0 -0.940067 0 1.897478 0 0 -0.882455 0 2.155145 0 0 -0.907018 0 2.134009 0 0 -0.532359 -0.864883 0 2.169213 0
|
| 142 |
+
O O94 1 0.87189487 0.41456935 0.08597606 1 0 -0.940109 0 1.894432 0 0 -0.882506 0 2.152068 0 0 -0.90707 0 2.130939 0 0 -0.532733 -0.86494 0 2.16615 0
|
| 143 |
+
O O95 1 0.78665357 0.08517418 0.91408383 1 0 -0.940085 0 1.897608 0 0 -0.882475 0 2.155251 0 0 -0.907037 0 2.134116 0 0 -0.532341 -0.864902 0 2.169324 0
|
| 144 |
+
O O96 1 0.70105245 0.74988922 0.99998930 1 0 -0.915584 0 1.766338 0 0 -0.875085 0 1.921657 0 0 -0.891407 0 1.89025 0 0 -0.689285 -0.863454 0 1.943609 0
|
| 145 |
+
O O97 1 0.29895044 0.25011036 0.00001653 1 0 -0.915559 0 1.766448 0 0 -0.875068 0 1.921704 0 0 -0.891388 0 1.890295 0 0 -0.689296 -0.863439 0 1.943655 0
|
qmof_database/relaxed_structures/qmof-8604ab6.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_KSrTbH6C16N2O13
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.02367650
|
| 5 |
+
_cell_length_b 10.85190056
|
| 6 |
+
_cell_length_c 12.06922364
|
| 7 |
+
_cell_angle_alpha 75.38996432
|
| 8 |
+
_cell_angle_beta 71.19384051
|
| 9 |
+
_cell_angle_gamma 74.73559179
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural KSrTbH6C16N2O13
|
| 12 |
+
_chemical_formula_sum 'K2 Sr2 Tb2 H12 C32 N4 O26'
|
| 13 |
+
_cell_volume 943.44052885
|
| 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 |
+
K K0 1 0.27053456 0.58958768 0.40579437 1 0 0.938089 0 0.418652 0 0 0.889895 0 0.589868 0 0 0.906122 0 0.567577 0 0 0.761075 0.877332 0 0.606265 0
|
| 49 |
+
K K1 1 0.72945969 0.41042283 0.59420904 1 0 0.938079 0 0.418634 0 0 0.889878 0 0.58987 0 0 0.906113 0 0.56757 0 0 0.761064 0.877314 0 0.60627 0
|
| 50 |
+
Sr Sr2 1 0.07457784 0.89485895 0.15394882 1 0 1.654021 0 1.071238 0 0 1.512863 0 1.449698 0 0 1.551734 0 1.401614 0 0 0.947999 1.483869 0 1.484246 0
|
| 51 |
+
Sr Sr3 1 0.92542335 0.10514091 0.84605133 1 0 1.65402 0 1.071225 0 0 1.512873 0 1.449665 0 0 1.551738 0 1.401585 0 0 0.948005 1.48388 0 1.484211 0
|
| 52 |
+
Tb Tb4 1 0.18753150 0.25994909 0.28128814 1 0 2.187093 0 1.751959 0 0 2.012077 0 2.257564 0 0 2.064901 0 2.211497 0 0 1.535052 1.970848 0 2.29538 0
|
| 53 |
+
Tb Tb5 1 0.81246734 0.74004978 0.71871357 1 0 2.187078 0 1.751988 0 0 2.01205 0 2.257594 0 0 2.064869 0 2.21154 0 0 1.535049 1.970822 0 2.295413 0
|
| 54 |
+
H H6 1 0.44020164 0.86147128 0.95987618 1 0 0.430668 0 0.870261 0 0 0.40104 0 0.931566 0 0 0.412318 0 0.915143 0 0 0.298427 0.393005 0 0.943233 0
|
| 55 |
+
H H7 1 0.55979720 0.13852760 0.04012470 1 0 0.43067 0 0.870259 0 0 0.401035 0 0.931575 0 0 0.412314 0 0.915151 0 0 0.298408 0.393 0 0.943243 0
|
| 56 |
+
H H8 1 0.39408486 0.99605454 0.99395715 1 0 0.409265 0 0.866137 0 0 0.385995 0 0.933236 0 0 0.39495 0 0.922717 0 0 0.309932 0.379504 0 0.940946 0
|
| 57 |
+
H H9 1 0.60591924 0.00394435 0.00604425 1 0 0.4093 0 0.866066 0 0 0.386004 0 0.933182 0 0 0.394959 0 0.922666 0 0 0.309939 0.379517 0 0.940884 0
|
| 58 |
+
H H10 1 0.18073262 0.32909144 0.81185577 1 0 0.127292 0 0.955711 0 0 0.132845 0 1.024235 0 0 0.137809 0 1.020589 0 0 0.123373 0.129233 0 1.027014 0
|
| 59 |
+
H H11 1 0.81926781 0.67090647 0.18814582 1 0 0.127182 0 0.955795 0 0 0.132753 0 1.024324 0 0 0.137716 0 1.02067 0 0 0.123331 0.129143 0 1.027101 0
|
| 60 |
+
H H12 1 0.28925689 0.65994420 0.89782976 1 0 0.129178 0 0.940561 0 0 0.136782 0 1.003791 0 0 0.140959 0 1.001419 0 0 0.121761 0.133671 0 1.005735 0
|
| 61 |
+
H H13 1 0.71074326 0.34005468 0.10217001 1 0 0.129162 0 0.940545 0 0 0.136766 0 1.003775 0 0 0.140941 0 1.001407 0 0 0.121757 0.133652 0 1.005722 0
|
| 62 |
+
H H14 1 0.42534930 0.18801239 0.68076220 1 0 0.126298 0 0.929228 0 0 0.135881 0 0.989293 0 0 0.140105 0 0.986421 0 0 0.128651 0.132784 0 0.991565 0
|
| 63 |
+
H H15 1 0.57465398 0.81198942 0.31923790 1 0 0.126292 0 0.929253 0 0 0.135881 0 0.989313 0 0 0.140109 0 0.986436 0 0 0.128645 0.132785 0 0.991586 0
|
| 64 |
+
H H16 1 0.83903062 0.04556197 0.38370360 1 0 0.129124 0 0.94252 0 0 0.134535 0 1.009683 0 0 0.139757 0 1.005242 0 0 0.131088 0.130653 0 1.013129 0
|
| 65 |
+
H H17 1 0.16097161 0.95443888 0.61629362 1 0 0.129129 0 0.942554 0 0 0.134555 0 1.009696 0 0 0.139752 0 1.005284 0 0 0.131087 0.130673 0 1.013141 0
|
| 66 |
+
C C18 1 0.13747021 0.18629005 0.04377872 1 0 0.643496 0 3.933246 0 0 0.594143 0 4.226161 0 0 0.627768 0 4.216255 0 0 0.227087 0.571309 0 4.232118 0
|
| 67 |
+
C C19 1 0.86252731 0.81370882 0.95622327 1 0 0.643445 0 3.933242 0 0 0.594125 0 4.226091 0 0 0.627752 0 4.216187 0 0 0.227058 0.571291 0 4.232051 0
|
| 68 |
+
C C20 1 0.25925453 0.54859316 0.13705356 1 0 0.653726 0 3.93059 0 0 0.604672 0 4.230949 0 0 0.637608 0 4.222081 0 0 0.222082 0.582398 0 4.23607 0
|
| 69 |
+
C C21 1 0.74074507 0.45140767 0.86294507 1 0 0.653743 0 3.930489 0 0 0.604667 0 4.230887 0 0 0.637603 0 4.22202 0 0 0.222117 0.582394 0 4.236003 0
|
| 70 |
+
C C22 1 0.15944165 0.27328730 0.55969985 1 0 0.644202 0 3.937778 0 0 0.596413 0 4.235019 0 0 0.630302 0 4.224583 0 0 0.217764 0.573419 0 4.241471 0
|
| 71 |
+
C C23 1 0.84056086 0.72671257 0.44029919 1 0 0.644145 0 3.937942 0 0 0.596321 0 4.23525 0 0 0.630209 0 4.224817 0 0 0.217638 0.573326 0 4.241705 0
|
| 72 |
+
C C24 1 0.62016910 0.12028052 0.23073457 1 0 0.645082 0 3.912477 0 0 0.595322 0 4.209703 0 0 0.628297 0 4.2008 0 0 0.229573 0.572961 0 4.214962 0
|
| 73 |
+
C C25 1 0.37982974 0.87971836 0.76926548 1 0 0.645133 0 3.912421 0 0 0.595452 0 4.209555 0 0 0.628427 0 4.200647 0 0 0.229635 0.57309 0 4.214817 0
|
| 74 |
+
C C26 1 0.18865642 0.31680723 0.99179475 1 0 0.129238 0 3.751498 0 0 0.133675 0 3.997049 0 0 0.135422 0 4.013458 0 0 0.126193 0.132205 0 3.986121 0
|
| 75 |
+
C C27 1 0.81134214 0.68319262 0.00820597 1 0 0.129282 0 3.751467 0 0 0.133732 0 3.996982 0 0 0.135477 0 4.01339 0 0 0.126213 0.132262 0 3.986054 0
|
| 76 |
+
C C28 1 0.25019424 0.49298827 0.03631434 1 0 0.117419 0 3.741062 0 0 0.121729 0 3.988878 0 0 0.122971 0 4.006577 0 0 0.122293 0.120588 0 3.977179 0
|
| 77 |
+
C C29 1 0.74980695 0.50701159 0.96368581 1 0 0.11745 0 3.740981 0 0 0.12176 0 3.988818 0 0 0.123001 0 4.006518 0 0 0.122302 0.120619 0 3.977117 0
|
| 78 |
+
C C30 1 0.35650819 0.21526559 0.51620076 1 0 0.118074 0 3.752952 0 0 0.122986 0 3.999943 0 0 0.124036 0 4.016531 0 0 0.126986 0.121848 0 3.989066 0
|
| 79 |
+
C C31 1 0.64349459 0.78473331 0.48379844 1 0 0.118001 0 3.752966 0 0 0.122901 0 4.00001 0 0 0.12395 0 4.016598 0 0 0.126924 0.12177 0 3.989117 0
|
| 80 |
+
C C32 1 0.57866831 0.14046415 0.35640005 1 0 0.10718 0 3.764257 0 0 0.112347 0 4.010808 0 0 0.11222 0 4.029177 0 0 0.120233 0.112041 0 3.998654 0
|
| 81 |
+
C C33 1 0.42133289 0.85953570 0.64360176 1 0 0.107183 0 3.764168 0 0 0.11224 0 4.010837 0 0 0.112111 0 4.0292 0 0 0.120179 0.111933 0 3.998684 0
|
| 82 |
+
C C34 1 0.20346565 0.37701384 0.87355938 1 0 -0.112412 0 3.619254 0 0 -0.144996 0 3.865644 0 0 -0.147561 0 3.881085 0 0 -0.054881 -0.143256 0 3.855635 0
|
| 83 |
+
C C35 1 0.79653346 0.62298407 0.12644165 1 0 -0.112312 0 3.619265 0 0 -0.144939 0 3.865607 0 0 -0.147499 0 3.881048 0 0 -0.054838 -0.143201 0 3.855601 0
|
| 84 |
+
C C36 1 0.26410381 0.56161406 0.92023455 1 0 -0.099411 0 3.608151 0 0 -0.134486 0 3.859892 0 0 -0.136789 0 3.875949 0 0 -0.058109 -0.13291 0 3.84963 0
|
| 85 |
+
C C37 1 0.73589503 0.43838481 0.07976632 1 0 -0.099374 0 3.608126 0 0 -0.134472 0 3.859841 0 0 -0.136774 0 3.875896 0 0 -0.058112 -0.132893 0 3.849582 0
|
| 86 |
+
C C38 1 0.47318151 0.17436398 0.58845070 1 0 -0.114345 0 3.651854 0 0 -0.151055 0 3.90499 0 0 -0.152124 0 3.920566 0 0 -0.054441 -0.150252 0 3.894889 0
|
| 87 |
+
C C39 1 0.52682072 0.82563686 0.41154901 1 0 -0.114253 0 3.651821 0 0 -0.150972 0 3.904976 0 0 -0.152041 0 3.920551 0 0 -0.054381 -0.150175 0 3.894874 0
|
| 88 |
+
C C40 1 0.70268732 0.09391441 0.42269081 1 0 -0.075609 0 3.620236 0 0 -0.113099 0 3.874203 0 0 -0.113213 0 3.888802 0 0 -0.045856 -0.112992 0 3.864869 0
|
| 89 |
+
C C41 1 0.29731596 0.90608739 0.57731012 1 0 -0.075618 0 3.620324 0 0 -0.113072 0 3.874272 0 0 -0.113167 0 3.888884 0 0 -0.045836 -0.112964 0 3.864939 0
|
| 90 |
+
C C42 1 0.24203233 0.50204764 0.83678667 1 0 0.018361 0 3.661666 0 0 0.035401 0 3.904188 0 0 0.036059 0 3.91914 0 0 0.024239 0.034596 0 3.894372 0
|
| 91 |
+
C C43 1 0.75796678 0.49795027 0.16321353 1 0 0.018328 0 3.661765 0 0 0.035459 0 3.904184 0 0 0.036117 0 3.919132 0 0 0.024268 0.034652 0 3.894374 0
|
| 92 |
+
C C44 1 0.64937523 0.11221400 0.54051028 1 0 -0.002144 0 3.690608 0 0 0.015208 0 3.933862 0 0 0.013671 0 3.949342 0 0 0.018626 0.015927 0 3.923708 0
|
| 93 |
+
C C45 1 0.35062410 0.88778780 0.45948984 1 0 -0.002238 0 3.69053 0 0 0.015118 0 3.933784 0 0 0.013581 0 3.949257 0 0 0.018592 0.015835 0 3.923618 0
|
| 94 |
+
C C46 1 0.24718365 0.57043228 0.71049725 1 0 0.705362 0 3.90554 0 0 0.658813 0 4.201282 0 0 0.692534 0 4.190575 0 0 0.227276 0.635736 0 4.207737 0
|
| 95 |
+
C C47 1 0.75281436 0.42956952 0.28950149 1 0 0.705397 0 3.905417 0 0 0.658805 0 4.201193 0 0 0.692526 0 4.190487 0 0 0.227291 0.635728 0 4.207652 0
|
| 96 |
+
C C48 1 0.78032996 0.05959969 0.61425473 1 0 0.717231 0 3.878751 0 0 0.666632 0 4.173102 0 0 0.701906 0 4.160825 0 0 0.242845 0.642568 0 4.180512 0
|
| 97 |
+
C C49 1 0.21966910 0.94040310 0.38574192 1 0 0.717383 0 3.878489 0 0 0.666784 0 4.172845 0 0 0.702058 0 4.160566 0 0 0.242918 0.642738 0 4.180224 0
|
| 98 |
+
N N50 1 0.21495381 0.37284233 0.07028655 1 0 -0.43548 0 3.323384 0 0 -0.389368 0 3.574986 0 0 -0.400997 0 3.59369 0 0 -0.390497 -0.381126 0 3.562494 0
|
| 99 |
+
N N51 1 0.78504606 0.62715753 0.92971306 1 0 -0.435511 0 3.3234 0 0 -0.389403 0 3.574994 0 0 -0.401032 0 3.593698 0 0 -0.390505 -0.381162 0 3.562502 0
|
| 100 |
+
N N52 1 0.41010440 0.20097000 0.40203268 1 0 -0.434554 0 3.325486 0 0 -0.390046 0 3.578188 0 0 -0.401289 0 3.597478 0 0 -0.3824 -0.381908 0 3.565334 0
|
| 101 |
+
N N53 1 0.58989915 0.79903084 0.59796758 1 0 -0.434528 0 3.325278 0 0 -0.38998 0 3.578007 0 0 -0.401221 0 3.597297 0 0 -0.382371 -0.381845 0 3.565151 0
|
| 102 |
+
O O54 1 0.14533396 0.13755457 0.15045848 1 0 -0.727946 0 2.057555 0 0 -0.672604 0 2.310073 0 0 -0.697705 0 2.300865 0 0 -0.372266 -0.654616 0 2.315783 0
|
| 103 |
+
O O55 1 0.85466592 0.86244528 0.84954279 1 0 -0.727895 0 2.05749 0 0 -0.672583 0 2.31001 0 0 -0.697675 0 2.300778 0 0 -0.372251 -0.654596 0 2.315721 0
|
| 104 |
+
O O56 1 0.26056833 0.46693397 0.23496564 1 0 -0.772207 0 2.046811 0 0 -0.72472 0 2.310171 0 0 -0.750032 0 2.299778 0 0 -0.457256 -0.706351 0 2.316616 0
|
| 105 |
+
O O57 1 0.73942519 0.53306975 0.76503530 1 0 -0.77218 0 2.046814 0 0 -0.724677 0 2.310163 0 0 -0.749986 0 2.299767 0 0 -0.457305 -0.706307 0 2.316607 0
|
| 106 |
+
O O58 1 0.07874879 0.32286635 0.47798998 1 0 -0.751174 0 2.029501 0 0 -0.701795 0 2.280196 0 0 -0.725575 0 2.268787 0 0 -0.435374 -0.684732 0 2.287725 0
|
| 107 |
+
O O59 1 0.92125113 0.67712866 0.52200822 1 0 -0.751188 0 2.029557 0 0 -0.701783 0 2.28026 0 0 -0.725565 0 2.268857 0 0 -0.435324 -0.684721 0 2.287788 0
|
| 108 |
+
O O60 1 0.49151497 0.17172467 0.18052938 1 0 -0.723992 0 2.053355 0 0 -0.665625 0 2.297487 0 0 -0.692324 0 2.287951 0 0 -0.371337 -0.646362 0 2.303416 0
|
| 109 |
+
O O61 1 0.50848365 0.82827033 0.81947158 1 0 -0.724028 0 2.053299 0 0 -0.665681 0 2.297402 0 0 -0.69238 0 2.287865 0 0 -0.371371 -0.646413 0 2.30332 0
|
| 110 |
+
O O62 1 0.89093078 0.34111730 0.30087625 1 0 -0.75872 0 2.035976 0 0 -0.702729 0 2.299967 0 0 -0.731676 0 2.29048 0 0 -0.423535 -0.681277 0 2.305607 0
|
| 111 |
+
O O63 1 0.10906515 0.65888255 0.69912337 1 0 -0.758729 0 2.036131 0 0 -0.702742 0 2.300092 0 0 -0.731688 0 2.290604 0 0 -0.423541 -0.68129 0 2.305733 0
|
| 112 |
+
O O64 1 0.13976365 0.05845587 0.38845452 1 0 -0.728237 0 2.031064 0 0 -0.673459 0 2.292406 0 0 -0.700875 0 2.282066 0 0 -0.400942 -0.653299 0 2.298749 0
|
| 113 |
+
O O65 1 0.86023332 0.94154496 0.61154550 1 0 -0.728215 0 2.031085 0 0 -0.673412 0 2.292399 0 0 -0.700826 0 2.282057 0 0 -0.400903 -0.653245 0 2.298751 0
|
| 114 |
+
O O66 1 0.09192721 0.13024497 0.98139699 1 0 -0.713651 0 2.028411 0 0 -0.653509 0 2.278832 0 0 -0.678948 0 2.267407 0 0 -0.369795 -0.63543 0 2.286305 0
|
| 115 |
+
O O67 1 0.90807031 0.86975389 0.01860583 1 0 -0.713645 0 2.028397 0 0 -0.653512 0 2.278786 0 0 -0.678953 0 2.26736 0 0 -0.369792 -0.635433 0 2.286262 0
|
| 116 |
+
O O68 1 0.40090211 0.90428734 0.03095414 1 0 -0.860837 0 1.810566 0 0 -0.8089 0 1.990038 0 0 -0.827931 0 1.962228 0 0 -0.624102 -0.79518 0 2.009674 0
|
| 117 |
+
O O69 1 0.59909936 0.09571154 0.96904700 1 0 -0.860883 0 1.810476 0 0 -0.808912 0 1.990035 0 0 -0.82793 0 1.962204 0 0 -0.624095 -0.795191 0 2.009669 0
|
| 118 |
+
O O70 1 0.26013102 0.66706956 0.12102723 1 0 -0.647508 0 1.945876 0 0 -0.595346 0 2.183734 0 0 -0.619038 0 2.173775 0 0 -0.348093 -0.578881 0 2.190409 0
|
| 119 |
+
O O71 1 0.73986963 0.33293225 0.87897095 1 0 -0.647549 0 1.945846 0 0 -0.59538 0 2.183719 0 0 -0.619073 0 2.173763 0 0 -0.3481 -0.578917 0 2.190397 0
|
| 120 |
+
O O72 1 0.91097859 0.73239642 0.32988640 1 0 -0.672462 0 1.949901 0 0 -0.622356 0 2.190452 0 0 -0.646679 0 2.1796 0 0 -0.353814 -0.60528 0 2.197587 0
|
| 121 |
+
O O73 1 0.08902501 0.26759956 0.67011327 1 0 -0.672538 0 1.949791 0 0 -0.622427 0 2.190295 0 0 -0.646751 0 2.179446 0 0 -0.353903 -0.60536 0 2.197449 0
|
| 122 |
+
O O74 1 0.19906097 0.86578152 0.32874193 1 0 -0.695308 0 1.965755 0 0 -0.641454 0 2.208383 0 0 -0.667019 0 2.196539 0 0 -0.389403 -0.623131 0 2.216116 0
|
| 123 |
+
O O75 1 0.80094658 0.13421448 0.67125523 1 0 -0.695215 0 1.965854 0 0 -0.641374 0 2.208488 0 0 -0.666942 0 2.196648 0 0 -0.389365 -0.623042 0 2.216228 0
|
| 124 |
+
O O76 1 0.76969021 0.05638050 0.18413644 1 0 -0.640663 0 1.982775 0 0 -0.590232 0 2.227829 0 0 -0.613716 0 2.218185 0 0 -0.328465 -0.5738 0 2.234194 0
|
| 125 |
+
O O77 1 0.23030994 0.94361840 0.81586084 1 0 -0.640667 0 1.982736 0 0 -0.590263 0 2.227766 0 0 -0.613745 0 2.218116 0 0 -0.328479 -0.573831 0 2.234131 0
|
| 126 |
+
O O78 1 0.37887485 0.53564192 0.62736385 1 0 -0.663775 0 1.890743 0 0 -0.623506 0 2.114507 0 0 -0.647997 0 2.106813 0 0 -0.401957 -0.60576 0 2.119333 0
|
| 127 |
+
O O79 1 0.62112267 0.46435696 0.37263649 1 0 -0.6638 0 1.890679 0 0 -0.623543 0 2.114479 0 0 -0.648035 0 2.106787 0 0 -0.401981 -0.60579 0 2.119291 0
|
qmof_database/relaxed_structures/qmof-86a60b4.cif
ADDED
|
@@ -0,0 +1,145 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Zn3H16C8(N10F)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.30984519
|
| 5 |
+
_cell_length_b 11.64117528
|
| 6 |
+
_cell_length_c 11.64118040
|
| 7 |
+
_cell_angle_alpha 89.99997956
|
| 8 |
+
_cell_angle_beta 89.99998395
|
| 9 |
+
_cell_angle_gamma 89.99994040
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Zn3H16C8(N10F)2
|
| 12 |
+
_chemical_formula_sum 'Zn6 H32 C16 N40 F4'
|
| 13 |
+
_cell_volume 990.60844868
|
| 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 0.99999998 0.74999950 0.24999934 1 0 0.86241 0 2.128786 0 0 0.660379 0 2.639973 0 0 0.697205 0 2.595052 0 0 0.727159 0.635068 0 2.670879 0
|
| 49 |
+
Zn Zn1 1 0.99999963 0.25000040 0.75000036 1 0 0.862464 0 2.128758 0 0 0.660421 0 2.639972 0 0 0.697246 0 2.595048 0 0 0.727168 0.635114 0 2.670885 0
|
| 50 |
+
Zn Zn2 1 0.50000034 0.74999967 0.24999938 1 0 0.862411 0 2.128794 0 0 0.660378 0 2.639981 0 0 0.697202 0 2.59506 0 0 0.727165 0.63507 0 2.670891 0
|
| 51 |
+
Zn Zn3 1 0.49999927 0.25000023 0.75000031 1 0 0.86241 0 2.128813 0 0 0.660388 0 2.639987 0 0 0.697214 0 2.595068 0 0 0.727174 0.635079 0 2.670898 0
|
| 52 |
+
Zn Zn4 1 0.75000005 0.75000036 0.74999934 1 0 1.020089 0 1.824639 0 0 0.83303 0 2.254455 0 0 0.877073 0 2.207668 0 0 0.679518 0.802405 0 2.286321 0
|
| 53 |
+
Zn Zn5 1 0.24999956 0.24999955 0.25000035 1 0 1.020035 0 1.824742 0 0 0.832991 0 2.254571 0 0 0.877023 0 2.20778 0 0 0.679484 0.802357 0 2.286438 0
|
| 54 |
+
H H6 1 0.13970957 0.64697063 0.47337369 1 0 0.326424 0 0.89232 0 0 0.313858 0 0.951226 0 0 0.320159 0 0.946274 0 0 0.30481 0.309457 0 0.954668 0
|
| 55 |
+
H H7 1 0.13970868 0.02662688 0.64697046 1 0 0.32646 0 0.892269 0 0 0.313932 0 0.951129 0 0 0.320232 0 0.946176 0 0 0.304827 0.309531 0 0.954572 0
|
| 56 |
+
H H8 1 0.13970963 0.47337297 0.85302938 1 0 0.326449 0 0.892275 0 0 0.313885 0 0.951179 0 0 0.320186 0 0.946227 0 0 0.304821 0.309485 0 0.954621 0
|
| 57 |
+
H H9 1 0.36029163 0.64696978 0.02662688 1 0 0.326453 0 0.892277 0 0 0.313886 0 0.951183 0 0 0.320186 0 0.946231 0 0 0.304821 0.309485 0 0.954625 0
|
| 58 |
+
H H10 1 0.36029136 0.85302965 0.47337363 1 0 0.326459 0 0.892284 0 0 0.313925 0 0.951152 0 0 0.320225 0 0.946198 0 0 0.304822 0.309524 0 0.954594 0
|
| 59 |
+
H H11 1 0.13970813 0.85302980 0.02662686 1 0 0.32645 0 0.892283 0 0 0.313884 0 0.951186 0 0 0.320184 0 0.946235 0 0 0.304827 0.309483 0 0.954628 0
|
| 60 |
+
H H12 1 0.36029027 0.47337293 0.64697036 1 0 0.326421 0 0.892322 0 0 0.313856 0 0.951225 0 0 0.320156 0 0.946274 0 0 0.304801 0.309455 0 0.954667 0
|
| 61 |
+
H H13 1 0.36028922 0.02662677 0.85302944 1 0 0.326508 0 0.892218 0 0 0.313983 0 0.951067 0 0 0.320283 0 0.946114 0 0 0.304856 0.309583 0 0.95451 0
|
| 62 |
+
H H14 1 0.86029141 0.35303013 0.52662687 1 0 0.326485 0 0.892242 0 0 0.313958 0 0.951098 0 0 0.320259 0 0.946144 0 0 0.304836 0.309557 0 0.954541 0
|
| 63 |
+
H H15 1 0.86029093 0.97337303 0.35302924 1 0 0.326423 0 0.892323 0 0 0.313859 0 0.951226 0 0 0.320158 0 0.946275 0 0 0.304808 0.309458 0 0.954669 0
|
| 64 |
+
H H16 1 0.86029135 0.52662693 0.14697032 1 0 0.326483 0 0.892247 0 0 0.31395 0 0.951114 0 0 0.320251 0 0.94616 0 0 0.30483 0.30955 0 0.954557 0
|
| 65 |
+
H H17 1 0.63970934 0.35302926 0.97337282 1 0 0.326426 0 0.892315 0 0 0.313862 0 0.951219 0 0 0.320162 0 0.946267 0 0 0.30481 0.309461 0 0.954661 0
|
| 66 |
+
H H18 1 0.63970961 0.14697025 0.52662692 1 0 0.326432 0 0.892293 0 0 0.313866 0 0.951198 0 0 0.320167 0 0.946246 0 0 0.304813 0.309466 0 0.95464 0
|
| 67 |
+
H H19 1 0.86029285 0.14697010 0.97337284 1 0 0.326473 0 0.892263 0 0 0.313937 0 0.951133 0 0 0.320237 0 0.94618 0 0 0.304832 0.309537 0 0.954577 0
|
| 68 |
+
H H20 1 0.63970934 0.52662611 0.35302934 1 0 0.326441 0 0.892309 0 0 0.313878 0 0.951209 0 0 0.320179 0 0.946257 0 0 0.304825 0.309477 0 0.954652 0
|
| 69 |
+
H H21 1 0.63970901 0.97337227 0.14697026 1 0 0.32647 0 0.892253 0 0 0.313942 0 0.951115 0 0 0.320242 0 0.946162 0 0 0.304828 0.309541 0 0.954559 0
|
| 70 |
+
H H22 1 0.07708848 0.68446168 0.61409911 1 0 0.345229 0 0.924219 0 0 0.323615 0 0.993301 0 0 0.332561 0 0.984474 0 0 0.282989 0.317247 0 0.999562 0
|
| 71 |
+
H H23 1 0.07708830 0.88590095 0.68446221 1 0 0.345236 0 0.924207 0 0 0.323627 0 0.993279 0 0 0.332571 0 0.984454 0 0 0.282994 0.317258 0 0.99954 0
|
| 72 |
+
H H24 1 0.07708849 0.61409848 0.81553831 1 0 0.345219 0 0.924233 0 0 0.323602 0 0.993321 0 0 0.332548 0 0.984495 0 0 0.28299 0.317233 0 0.999582 0
|
| 73 |
+
H H25 1 0.42291106 0.68446066 0.88590227 1 0 0.345255 0 0.92423 0 0 0.323629 0 0.993323 0 0 0.332574 0 0.984497 0 0 0.283005 0.317261 0 0.999584 0
|
| 74 |
+
H H26 1 0.42291102 0.81553854 0.61409819 1 0 0.345251 0 0.924228 0 0 0.323629 0 0.993313 0 0 0.332575 0 0.984487 0 0 0.283004 0.317261 0 0.999573 0
|
| 75 |
+
H H27 1 0.07708831 0.81553861 0.88590228 1 0 0.345249 0 0.924242 0 0 0.323629 0 0.993329 0 0 0.332574 0 0.984503 0 0 0.283011 0.317261 0 0.99959 0
|
| 76 |
+
H H28 1 0.42291117 0.61409925 0.68446137 1 0 0.345229 0 0.924227 0 0 0.323608 0 0.99332 0 0 0.332555 0 0.984491 0 0 0.28299 0.317239 0 0.999581 0
|
| 77 |
+
H H29 1 0.42291091 0.88590168 0.81553824 1 0 0.34525 0 0.92419 0 0 0.323639 0 0.993262 0 0 0.332583 0 0.984437 0 0 0.282997 0.31727 0 0.999524 0
|
| 78 |
+
H H30 1 0.92291113 0.31553822 0.38590145 1 0 0.345223 0 0.924216 0 0 0.323606 0 0.993303 0 0 0.332552 0 0.984477 0 0 0.282983 0.317238 0 0.999563 0
|
| 79 |
+
H H31 1 0.92291131 0.11409895 0.31553835 1 0 0.345239 0 0.924209 0 0 0.323624 0 0.99329 0 0 0.332569 0 0.984463 0 0 0.282991 0.317255 0 0.999551 0
|
| 80 |
+
H H32 1 0.92291111 0.38590228 0.18446138 1 0 0.345249 0 0.924241 0 0 0.323628 0 0.993326 0 0 0.332574 0 0.984499 0 0 0.283001 0.317261 0 0.999586 0
|
| 81 |
+
H H33 1 0.57708854 0.31553838 0.11409829 1 0 0.345232 0 0.924216 0 0 0.323623 0 0.993289 0 0 0.332569 0 0.984462 0 0 0.282996 0.317255 0 0.999549 0
|
| 82 |
+
H H34 1 0.57708859 0.18446136 0.38590150 1 0 0.345218 0 0.924236 0 0 0.323606 0 0.993319 0 0 0.332552 0 0.984492 0 0 0.282993 0.317238 0 0.99958 0
|
| 83 |
+
H H35 1 0.92291130 0.18446129 0.11409742 1 0 0.345248 0 0.924248 0 0 0.323627 0 0.993329 0 0 0.332573 0 0.984501 0 0 0.283013 0.31726 0 0.999589 0
|
| 84 |
+
H H36 1 0.57708844 0.38590151 0.31553833 1 0 0.345228 0 0.924212 0 0 0.323616 0 0.993292 0 0 0.332562 0 0.984466 0 0 0.282996 0.317247 0 0.999553 0
|
| 85 |
+
H H37 1 0.57708869 0.11409822 0.18446146 1 0 0.345244 0 0.924208 0 0 0.323641 0 0.993272 0 0 0.332585 0 0.984447 0 0 0.283005 0.317272 0 0.999533 0
|
| 86 |
+
C C38 1 0.88251047 0.71008858 0.49453298 1 0 0.614423 0 3.86123 0 0 0.561521 0 4.145021 0 0 0.588184 0 4.151477 0 0 0.320183 0.543675 0 4.140144 0
|
| 87 |
+
C C39 1 0.88250964 0.00546725 0.71008856 1 0 0.614408 0 3.861317 0 0 0.561539 0 4.145098 0 0 0.588202 0 4.151552 0 0 0.320183 0.543693 0 4.14022 0
|
| 88 |
+
C C40 1 0.88251058 0.49453297 0.78991200 1 0 0.614638 0 3.861122 0 0 0.561734 0 4.144927 0 0 0.588399 0 4.151377 0 0 0.320232 0.543878 0 4.140061 0
|
| 89 |
+
C C41 1 0.61748991 0.71008789 0.00546662 1 0 0.614536 0 3.861151 0 0 0.561679 0 4.144899 0 0 0.588347 0 4.151344 0 0 0.320218 0.543825 0 4.140033 0
|
| 90 |
+
C C42 1 0.61748974 0.78991222 0.49453213 1 0 0.614512 0 3.861197 0 0 0.561647 0 4.144924 0 0 0.588309 0 4.151378 0 0 0.320229 0.543801 0 4.140049 0
|
| 91 |
+
C C43 1 0.88251051 0.78991222 0.00546572 1 0 0.614505 0 3.861158 0 0 0.561611 0 4.144964 0 0 0.588282 0 4.151404 0 0 0.320178 0.543757 0 4.140096 0
|
| 92 |
+
C C44 1 0.61748994 0.49453221 0.71008764 1 0 0.614508 0 3.861171 0 0 0.561669 0 4.144889 0 0 0.588333 0 4.151341 0 0 0.320226 0.543818 0 4.140013 0
|
| 93 |
+
C C45 1 0.61748896 0.00546732 0.78991211 1 0 0.61449 0 3.861112 0 0 0.561622 0 4.14489 0 0 0.588284 0 4.151344 0 0 0.320189 0.543772 0 4.140021 0
|
| 94 |
+
C C46 1 0.11749051 0.28991218 0.50546758 1 0 0.614441 0 3.861199 0 0 0.561626 0 4.144895 0 0 0.588289 0 4.151348 0 0 0.320217 0.543775 0 4.14002 0
|
| 95 |
+
C C47 1 0.11748997 0.99453265 0.28991199 1 0 0.614552 0 3.861124 0 0 0.561642 0 4.14492 0 0 0.588304 0 4.151375 0 0 0.320212 0.543794 0 4.140044 0
|
| 96 |
+
C C48 1 0.11749039 0.50546779 0.21008856 1 0 0.61463 0 3.861113 0 0 0.561716 0 4.144959 0 0 0.588378 0 4.151415 0 0 0.320246 0.543866 0 4.140084 0
|
| 97 |
+
C C49 1 0.38251106 0.28991201 0.99453308 1 0 0.614413 0 3.861208 0 0 0.561548 0 4.144988 0 0 0.588211 0 4.151443 0 0 0.320183 0.543697 0 4.140112 0
|
| 98 |
+
C C50 1 0.38251123 0.21008854 0.50546757 1 0 0.614434 0 3.861197 0 0 0.561556 0 4.144976 0 0 0.588218 0 4.151432 0 0 0.320182 0.543706 0 4.140099 0
|
| 99 |
+
C C51 1 0.11749047 0.21008854 0.99453312 1 0 0.614488 0 3.861202 0 0 0.561627 0 4.144972 0 0 0.588295 0 4.151417 0 0 0.320203 0.54377 0 4.140106 0
|
| 100 |
+
C C52 1 0.38251104 0.50546683 0.28991206 1 0 0.614491 0 3.86115 0 0 0.561615 0 4.144946 0 0 0.588277 0 4.151402 0 0 0.320202 0.543765 0 4.14007 0
|
| 101 |
+
C C53 1 0.38250928 0.99453172 0.21008845 1 0 0.61453 0 3.861208 0 0 0.561652 0 4.144964 0 0 0.588313 0 4.15142 0 0 0.320227 0.543803 0 4.140089 0
|
| 102 |
+
N N54 1 0.75000009 0.75000039 0.56631265 1 0 -0.61087 0 3.056471 0 0 -0.531555 0 3.327766 0 0 -0.557888 0 3.333173 0 0 -0.36389 -0.513846 0 3.323782 0
|
| 103 |
+
N N55 1 0.74999989 0.93368799 0.74999931 1 0 -0.61082 0 3.056429 0 0 -0.531602 0 3.32784 0 0 -0.557936 0 3.333246 0 0 -0.3639 -0.513889 0 3.323854 0
|
| 104 |
+
N N56 1 0.75000020 0.56631186 0.75000024 1 0 -0.610931 0 3.056415 0 0 -0.531678 0 3.327772 0 0 -0.558013 0 3.333177 0 0 -0.363887 -0.51395 0 3.323776 0
|
| 105 |
+
N N57 1 0.75000001 0.75000032 0.93368776 1 0 -0.610874 0 3.056347 0 0 -0.531641 0 3.327736 0 0 -0.557979 0 3.333137 0 0 -0.363865 -0.513917 0 3.323746 0
|
| 106 |
+
N N58 1 0.24999952 0.24999951 0.43368791 1 0 -0.610835 0 3.05643 0 0 -0.531587 0 3.327747 0 0 -0.557918 0 3.333152 0 0 -0.363865 -0.513864 0 3.32375 0
|
| 107 |
+
N N59 1 0.25000108 0.06631105 0.24999953 1 0 -0.611023 0 3.056581 0 0 -0.531728 0 3.327938 0 0 -0.558056 0 3.333338 0 0 -0.363943 -0.514013 0 3.323951 0
|
| 108 |
+
N N60 1 0.24999941 0.43368890 0.24999946 1 0 -0.610898 0 3.056433 0 0 -0.531687 0 3.32789 0 0 -0.558016 0 3.333292 0 0 -0.363927 -0.513967 0 3.323899 0
|
| 109 |
+
N N61 1 0.24999960 0.24999958 0.06631194 1 0 -0.610794 0 3.056377 0 0 -0.531575 0 3.327761 0 0 -0.557908 0 3.333164 0 0 -0.363853 -0.513847 0 3.323765 0
|
| 110 |
+
N N62 1 0.83661895 0.72313025 0.38354681 1 0 -0.455376 0 3.185247 0 0 -0.385125 0 3.495882 0 0 -0.404459 0 3.502378 0 0 -0.322335 -0.372194 0 3.491434 0
|
| 111 |
+
N N63 1 0.83661801 0.11645262 0.72313018 1 0 -0.45545 0 3.185323 0 0 -0.385189 0 3.495941 0 0 -0.404522 0 3.502435 0 0 -0.322376 -0.372259 0 3.491496 0
|
| 112 |
+
N N64 1 0.83661914 0.38354763 0.77687039 1 0 -0.455545 0 3.185337 0 0 -0.385274 0 3.495979 0 0 -0.404608 0 3.50247 0 0 -0.322405 -0.372344 0 3.491543 0
|
| 113 |
+
N N65 1 0.66338141 0.72313036 0.11645192 1 0 -0.455445 0 3.185343 0 0 -0.385184 0 3.49596 0 0 -0.40452 0 3.502452 0 0 -0.322364 -0.372254 0 3.491518 0
|
| 114 |
+
N N66 1 0.66338131 0.77687059 0.38354768 1 0 -0.45545 0 3.18535 0 0 -0.385202 0 3.495963 0 0 -0.404535 0 3.502457 0 0 -0.322375 -0.372274 0 3.49152 0
|
| 115 |
+
N N67 1 0.83661896 0.77687058 0.11645190 1 0 -0.455434 0 3.185277 0 0 -0.385166 0 3.495907 0 0 -0.404503 0 3.502399 0 0 -0.32235 -0.372234 0 3.491463 0
|
| 116 |
+
N N68 1 0.66338019 0.38354770 0.72313015 1 0 -0.455391 0 3.185327 0 0 -0.385144 0 3.495937 0 0 -0.404479 0 3.502431 0 0 -0.322337 -0.372216 0 3.491496 0
|
| 117 |
+
N N69 1 0.66338040 0.11645266 0.77686959 1 0 -0.455363 0 3.185246 0 0 -0.385102 0 3.495854 0 0 -0.404436 0 3.50235 0 0 -0.32231 -0.372172 0 3.491412 0
|
| 118 |
+
N N70 1 0.16338066 0.27687051 0.61645289 1 0 -0.455396 0 3.185287 0 0 -0.385157 0 3.495896 0 0 -0.40449 0 3.50239 0 0 -0.322361 -0.37223 0 3.491456 0
|
| 119 |
+
N N71 1 0.16338160 0.88354728 0.27686952 1 0 -0.455409 0 3.185222 0 0 -0.385146 0 3.495855 0 0 -0.40448 0 3.502351 0 0 -0.322353 -0.372216 0 3.491409 0
|
| 120 |
+
N N72 1 0.16338183 0.61645227 0.22313017 1 0 -0.455481 0 3.185347 0 0 -0.385195 0 3.495971 0 0 -0.404529 0 3.502466 0 0 -0.322371 -0.372267 0 3.491529 0
|
| 121 |
+
N N73 1 0.33661819 0.27687040 0.88354692 1 0 -0.455386 0 3.185258 0 0 -0.385128 0 3.495879 0 0 -0.404463 0 3.502377 0 0 -0.322345 -0.372199 0 3.491437 0
|
| 122 |
+
N N74 1 0.33661830 0.22313017 0.61645288 1 0 -0.455387 0 3.185265 0 0 -0.38513 0 3.495891 0 0 -0.404465 0 3.502389 0 0 -0.322347 -0.372201 0 3.491449 0
|
| 123 |
+
N N75 1 0.16338064 0.22313018 0.88354780 1 0 -0.455442 0 3.18532 0 0 -0.385182 0 3.495943 0 0 -0.404517 0 3.502435 0 0 -0.322371 -0.372252 0 3.491504 0
|
| 124 |
+
N N76 1 0.33661942 0.61645306 0.27687041 1 0 -0.455383 0 3.185221 0 0 -0.385112 0 3.495832 0 0 -0.404446 0 3.502329 0 0 -0.322326 -0.372183 0 3.491389 0
|
| 125 |
+
N N77 1 0.33661921 0.88354724 0.22313011 1 0 -0.455371 0 3.185258 0 0 -0.385115 0 3.49587 0 0 -0.404449 0 3.502366 0 0 -0.322328 -0.372186 0 3.491427 0
|
| 126 |
+
N N78 1 0.03974026 0.66109294 0.53218216 1 0 -0.705597 0 3.043451 0 0 -0.673082 0 3.276782 0 0 -0.691778 0 3.269337 0 0 -0.592468 -0.660032 0 3.281604 0
|
| 127 |
+
N N79 1 0.03974134 0.96781796 0.66109258 1 0 -0.705637 0 3.043407 0 0 -0.673162 0 3.276686 0 0 -0.691856 0 3.269239 0 0 -0.592486 -0.660111 0 3.281509 0
|
| 128 |
+
N N80 1 0.03974030 0.53218236 0.83890710 1 0 -0.705673 0 3.04341 0 0 -0.673152 0 3.276748 0 0 -0.691846 0 3.269301 0 0 -0.592484 -0.6601 0 3.281574 0
|
| 129 |
+
N N81 1 0.46025933 0.66109272 0.96781664 1 0 -0.705691 0 3.043423 0 0 -0.673169 0 3.276749 0 0 -0.691866 0 3.2693 0 0 -0.592501 -0.660118 0 3.281576 0
|
| 130 |
+
N N82 1 0.46025791 0.83890732 0.53218295 1 0 -0.705684 0 3.043382 0 0 -0.673206 0 3.276657 0 0 -0.691901 0 3.26921 0 0 -0.592506 -0.660157 0 3.28148 0
|
| 131 |
+
N N83 1 0.03974001 0.83890652 0.96781665 1 0 -0.705661 0 3.043419 0 0 -0.673127 0 3.276751 0 0 -0.691824 0 3.2693 0 0 -0.592501 -0.660076 0 3.281576 0
|
| 132 |
+
N N84 1 0.46025950 0.53218225 0.66109262 1 0 -0.705623 0 3.04343 0 0 -0.673119 0 3.27674 0 0 -0.691814 0 3.269294 0 0 -0.592475 -0.660068 0 3.281563 0
|
| 133 |
+
N N85 1 0.46025910 0.96781779 0.83890698 1 0 -0.705739 0 3.043376 0 0 -0.673268 0 3.276663 0 0 -0.69196 0 3.269215 0 0 -0.592516 -0.660216 0 3.28149 0
|
| 134 |
+
N N86 1 0.96025935 0.33890696 0.46781753 1 0 -0.705675 0 3.043356 0 0 -0.673225 0 3.276622 0 0 -0.69192 0 3.269174 0 0 -0.592511 -0.660176 0 3.281448 0
|
| 135 |
+
N N87 1 0.96025963 0.03218194 0.33890712 1 0 -0.705628 0 3.043435 0 0 -0.673108 0 3.276771 0 0 -0.691803 0 3.269326 0 0 -0.592462 -0.660057 0 3.281594 0
|
| 136 |
+
N N88 1 0.96025794 0.46781668 0.16109346 1 0 -0.705746 0 3.04332 0 0 -0.673241 0 3.276622 0 0 -0.691936 0 3.269174 0 0 -0.592507 -0.660192 0 3.281447 0
|
| 137 |
+
N N89 1 0.53974028 0.33890718 0.03218220 1 0 -0.705615 0 3.043482 0 0 -0.673098 0 3.276794 0 0 -0.691793 0 3.269349 0 0 -0.592475 -0.660048 0 3.281619 0
|
| 138 |
+
N N90 1 0.53974033 0.16109258 0.46781760 1 0 -0.705624 0 3.043445 0 0 -0.673108 0 3.276759 0 0 -0.691803 0 3.269314 0 0 -0.592488 -0.660059 0 3.281582 0
|
| 139 |
+
N N91 1 0.96025823 0.16109252 0.03218391 1 0 -0.705698 0 3.043421 0 0 -0.67321 0 3.276707 0 0 -0.691906 0 3.269256 0 0 -0.592515 -0.660159 0 3.281534 0
|
| 140 |
+
N N92 1 0.53974011 0.46781851 0.33890708 1 0 -0.705655 0 3.043463 0 0 -0.673132 0 3.276785 0 0 -0.691827 0 3.269339 0 0 -0.592496 -0.660082 0 3.281609 0
|
| 141 |
+
N N93 1 0.53974051 0.03218211 0.16109272 1 0 -0.705688 0 3.043328 0 0 -0.673222 0 3.276603 0 0 -0.691916 0 3.269157 0 0 -0.592509 -0.660171 0 3.281429 0
|
| 142 |
+
F F94 1 0.04937235 0.75000058 0.75000027 1 0 -0.651128 0 0.827571 0 0 -0.576952 0 0.992049 0 0 -0.598653 0 0.972776 0 0 -0.311858 -0.561209 0 1.005152 0
|
| 143 |
+
F F95 1 0.45062845 0.74999959 0.75000023 1 0 -0.651135 0 0.82756 0 0 -0.576937 0 0.992014 0 0 -0.598638 0 0.972743 0 0 -0.311855 -0.561193 0 1.005117 0
|
| 144 |
+
F F96 1 0.95062862 0.25000018 0.24999943 1 0 -0.651133 0 0.827579 0 0 -0.576938 0 0.992039 0 0 -0.598641 0 0.972763 0 0 -0.311856 -0.561197 0 1.005142 0
|
| 145 |
+
F F97 1 0.54937252 0.24999945 0.24999947 1 0 -0.651086 0 0.827536 0 0 -0.576938 0 0.992032 0 0 -0.598637 0 0.972756 0 0 -0.311857 -0.561195 0 1.005135 0
|
qmof_database/relaxed_structures/qmof-88ad698.cif
ADDED
|
@@ -0,0 +1,129 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Ag2H12C16S(N2O3)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.05501964
|
| 5 |
+
_cell_length_b 10.13623295
|
| 6 |
+
_cell_length_c 12.07248742
|
| 7 |
+
_cell_angle_alpha 105.27945517
|
| 8 |
+
_cell_angle_beta 90.00000147
|
| 9 |
+
_cell_angle_gamma 90.00002356
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Ag2H12C16S(N2O3)2
|
| 12 |
+
_chemical_formula_sum 'Ag4 H24 C32 S2 N8 O12'
|
| 13 |
+
_cell_volume 950.84692381
|
| 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 0.16693703 0.47685881 0.63391136 1 0 0.537767 0 1.579592 0 0 0.422238 0 2.059834 0 0 0.445896 0 2.007625 0 0 0.456177 0.405949 0 2.09653 0
|
| 49 |
+
Ag Ag1 1 0.66693706 0.52314123 0.36608891 1 0 0.537742 0 1.579583 0 0 0.422219 0 2.059848 0 0 0.445876 0 2.007638 0 0 0.456169 0.40593 0 2.096544 0
|
| 50 |
+
Ag Ag2 1 0.32580816 0.54036278 0.15844404 1 0 0.550529 0 1.526975 0 0 0.433147 0 2.000106 0 0 0.457682 0 1.947944 0 0 0.456482 0.416049 0 2.036434 0
|
| 51 |
+
Ag Ag3 1 0.82580694 0.45963731 0.84155624 1 0 0.550529 0 1.52699 0 0 0.433141 0 2.000121 0 0 0.457675 0 1.947962 0 0 0.456481 0.416045 0 2.036451 0
|
| 52 |
+
H H4 1 0.35795843 0.98103324 0.71640331 1 0 0.106497 0 0.960446 0 0 0.112737 0 1.027983 0 0 0.115663 0 1.027175 0 0 0.103361 0.110556 0 1.028647 0
|
| 53 |
+
H H5 1 0.85795819 0.01896585 0.28359592 1 0 0.1065 0 0.960445 0 0 0.112741 0 1.027984 0 0 0.115667 0 1.027176 0 0 0.103363 0.11056 0 1.028649 0
|
| 54 |
+
H H6 1 0.48475138 0.85313120 0.84445056 1 0 0.11184 0 0.985348 0 0 0.116734 0 1.053673 0 0 0.120639 0 1.050744 0 0 0.103631 0.113977 0 1.055721 0
|
| 55 |
+
H H7 1 0.98475121 0.14686895 0.15554974 1 0 0.111827 0 0.985376 0 0 0.116723 0 1.053693 0 0 0.120626 0 1.050768 0 0 0.103627 0.113966 0 1.055741 0
|
| 56 |
+
H H8 1 0.60417259 0.97589252 0.03148992 1 0 0.098999 0 0.947712 0 0 0.106684 0 1.014019 0 0 0.109485 0 1.013228 0 0 0.102332 0.104683 0 1.01455 0
|
| 57 |
+
H H9 1 0.10417233 0.02410750 0.96850951 1 0 0.098975 0 0.947742 0 0 0.10666 0 1.014055 0 0 0.10946 0 1.013265 0 0 0.102327 0.104662 0 1.014576 0
|
| 58 |
+
H H10 1 0.47534967 0.36124573 0.96684659 1 0 0.10205 0 0.999995 0 0 0.106713 0 1.075538 0 0 0.110771 0 1.071751 0 0 0.097759 0.103804 0 1.07829 0
|
| 59 |
+
H H11 1 0.97535098 0.63875340 0.03315265 1 0 0.102065 0 0.999951 0 0 0.106727 0 1.075495 0 0 0.110785 0 1.071709 0 0 0.097767 0.103819 0 1.078247 0
|
| 60 |
+
H H12 1 0.72967056 0.31937729 0.10600169 1 0 0.134133 0 0.914079 0 0 0.149934 0 0.970246 0 0 0.151482 0 0.969385 0 0 0.113129 0.148719 0 0.971012 0
|
| 61 |
+
H H13 1 0.22967065 0.68062277 0.89399858 1 0 0.134155 0 0.914063 0 0 0.149947 0 0.970227 0 0 0.151496 0 0.969365 0 0 0.113127 0.148733 0 0.970992 0
|
| 62 |
+
H H14 1 0.68329696 0.18416656 0.16878751 1 0 0.115499 0 0.943075 0 0 0.131352 0 1.002766 0 0 0.131885 0 1.00418 0 0 0.106725 0.130818 0 1.002088 0
|
| 63 |
+
H H15 1 0.18329711 0.81583451 0.83121216 1 0 0.115509 0 0.943089 0 0 0.131355 0 1.002777 0 0 0.13189 0 1.00419 0 0 0.106716 0.130822 0 1.002098 0
|
| 64 |
+
H H16 1 0.25775986 0.31441393 0.31793029 1 0 0.133271 0 0.918105 0 0 0.150309 0 0.970692 0 0 0.151766 0 0.970189 0 0 0.113031 0.149077 0 0.971365 0
|
| 65 |
+
H H17 1 0.75775998 0.68558614 0.68206916 1 0 0.133295 0 0.918092 0 0 0.150333 0 0.970677 0 0 0.151795 0 0.970168 0 0 0.113032 0.149101 0 0.971349 0
|
| 66 |
+
H H18 1 0.29870199 0.18456822 0.19031933 1 0 0.118274 0 0.93063 0 0 0.133184 0 0.989766 0 0 0.134084 0 0.990777 0 0 0.107936 0.132579 0 0.989003 0
|
| 67 |
+
H H19 1 0.79870219 0.81543187 0.80968012 1 0 0.118292 0 0.930633 0 0 0.133188 0 0.989787 0 0 0.134088 0 0.9908 0 0 0.107937 0.132584 0 0.989024 0
|
| 68 |
+
H H20 1 0.39125815 0.97053553 0.22026578 1 0 0.106897 0 0.935519 0 0 0.118566 0 0.993813 0 0 0.121603 0 0.992557 0 0 0.107294 0.11637 0 0.994788 0
|
| 69 |
+
H H21 1 0.89125670 0.02946459 0.77973451 1 0 0.106919 0 0.935439 0 0 0.118586 0 0.993744 0 0 0.121624 0 0.992483 0 0 0.107311 0.11639 0 0.994721 0
|
| 70 |
+
H H22 1 0.52503557 0.83783543 0.34119991 1 0 0.098696 0 0.965718 0 0 0.10537 0 1.032676 0 0 0.10827 0 1.031542 0 0 0.10222 0.103134 0 1.033865 0
|
| 71 |
+
H H23 1 0.02503538 0.16216558 0.65880057 1 0 0.098713 0 0.965709 0 0 0.105397 0 1.032642 0 0 0.108297 0 1.03151 0 0 0.102238 0.103162 0 1.033831 0
|
| 72 |
+
H H24 1 0.65586458 0.95555707 0.52693914 1 0 0.113503 0 0.949404 0 0 0.121855 0 1.011859 0 0 0.124816 0 1.01096 0 0 0.107628 0.119576 0 1.012747 0
|
| 73 |
+
H H25 1 0.15586308 0.04444296 0.47306113 1 0 0.113504 0 0.949408 0 0 0.121838 0 1.011878 0 0 0.124799 0 1.01098 0 0 0.107626 0.119559 0 1.012767 0
|
| 74 |
+
H H26 1 0.50607584 0.34544369 0.47505074 1 0 0.106601 0 0.988461 0 0 0.111547 0 1.063316 0 0 0.11592 0 1.058887 0 0 0.099887 0.10831 0 1.066715 0
|
| 75 |
+
H H27 1 0.00607714 0.65455731 0.52494973 1 0 0.106599 0 0.988451 0 0 0.111525 0 1.063336 0 0 0.1159 0 1.058905 0 0 0.099887 0.108289 0 1.066734 0
|
| 76 |
+
C C28 1 0.33910168 0.25769614 0.76453549 1 0 0.326185 0 3.723972 0 0 0.306901 0 3.983294 0 0 0.320876 0 4.001346 0 0 0.216124 0.297273 0 3.971508 0
|
| 77 |
+
C C29 1 0.83910181 0.74230396 0.23546396 1 0 0.326227 0 3.72399 0 0 0.306925 0 3.983298 0 0 0.320919 0 4.001369 0 0 0.216129 0.297296 0 3.971511 0
|
| 78 |
+
C C30 1 0.40552111 0.17963005 0.83584601 1 0 0.012435 0 3.898605 0 0 0.037578 0 4.125717 0 0 0.033095 0 4.149098 0 0 -0.002986 0.040436 0 4.110116 0
|
| 79 |
+
C C31 1 0.90552129 0.82037007 0.16415511 1 0 0.012384 0 3.898663 0 0 0.037584 0 4.125705 0 0 0.033035 0 4.149177 0 0 -0.002969 0.040443 0 4.110103 0
|
| 80 |
+
C C32 1 0.40898351 0.03576188 0.79933832 1 0 -0.088416 0 3.706126 0 0 -0.112543 0 3.951217 0 0 -0.113193 0 3.971164 0 0 -0.078384 -0.111953 0 3.937958 0
|
| 81 |
+
C C33 1 0.90898376 0.96423824 0.20066114 1 0 -0.08841 0 3.706227 0 0 -0.112565 0 3.951313 0 0 -0.113193 0 3.971278 0 0 -0.078396 -0.111975 0 3.938053 0
|
| 82 |
+
C C34 1 0.48037153 0.96431024 0.87102608 1 0 -0.065467 0 3.757137 0 0 -0.079648 0 4.011752 0 0 -0.082677 0 4.03177 0 0 -0.088791 -0.07776 0 3.998393 0
|
| 83 |
+
C C35 1 0.98037130 0.03568991 0.12897422 1 0 -0.065469 0 3.757197 0 0 -0.079635 0 4.011802 0 0 -0.082664 0 4.031815 0 0 -0.088783 -0.077746 0 3.998442 0
|
| 84 |
+
C C36 1 0.54802849 0.03423193 0.97697978 1 0 -0.088273 0 3.677615 0 0 -0.110785 0 3.922675 0 0 -0.111055 0 3.942473 0 0 -0.075817 -0.110511 0 3.90923 0
|
| 85 |
+
C C37 1 0.04802869 0.96576807 0.02301965 1 0 -0.088244 0 3.677622 0 0 -0.11075 0 3.922691 0 0 -0.111021 0 3.942486 0 0 -0.075815 -0.110476 0 3.909245 0
|
| 86 |
+
C C38 1 0.54746985 0.17746467 0.01252665 1 0 0.103656 0 3.755693 0 0 0.128819 0 3.987396 0 0 0.126763 0 4.013417 0 0 -0.009172 0.130064 0 3.969863 0
|
| 87 |
+
C C39 1 0.04747001 0.82253532 0.98747361 1 0 0.103677 0 3.755627 0 0 0.128789 0 3.987377 0 0 0.126736 0 4.013393 0 0 -0.009166 0.130034 0 3.969845 0
|
| 88 |
+
C C40 1 0.47489402 0.24989804 0.94146053 1 0 -0.116796 0 3.671964 0 0 -0.15068 0 3.916807 0 0 -0.151998 0 3.936762 0 0 -0.077677 -0.149769 0 3.903429 0
|
| 89 |
+
C C41 1 0.97489291 0.75010210 0.05853977 1 0 -0.116752 0 3.671887 0 0 -0.150662 0 3.916765 0 0 -0.15195 0 3.936719 0 0 -0.077689 -0.149752 0 3.903387 0
|
| 90 |
+
C C42 1 0.62957643 0.25337215 0.12237561 1 0 -0.174396 0 3.612851 0 0 -0.214648 0 3.856305 0 0 -0.21421 0 3.867792 0 0 -0.137768 -0.214951 0 3.84864 0
|
| 91 |
+
C C43 1 0.12957655 0.74662787 0.87762300 1 0 -0.174482 0 3.612829 0 0 -0.214676 0 3.856227 0 0 -0.214239 0 3.867713 0 0 -0.137751 -0.214977 0 3.848563 0
|
| 92 |
+
C C44 1 0.35548524 0.24942380 0.26833608 1 0 -0.173612 0 3.604307 0 0 -0.21182 0 3.84589 0 0 -0.211707 0 3.857595 0 0 -0.136656 -0.211776 0 3.837991 0
|
| 93 |
+
C C45 1 0.85548540 0.75057733 0.73166444 1 0 -0.173669 0 3.604354 0 0 -0.21185 0 3.845891 0 0 -0.211743 0 3.8576 0 0 -0.136655 -0.211805 0 3.837994 0
|
| 94 |
+
C C46 1 0.44077862 0.16762890 0.33871822 1 0 0.106568 0 3.748926 0 0 0.129016 0 3.985676 0 0 0.127258 0 4.011052 0 0 -0.007898 0.129888 0 3.968804 0
|
| 95 |
+
C C47 1 0.94077757 0.83237123 0.66128207 1 0 0.106559 0 3.748884 0 0 0.129013 0 3.985646 0 0 0.127254 0 4.011023 0 0 -0.007897 0.129885 0 3.968775 0
|
| 96 |
+
C C48 1 0.44747626 0.02441933 0.30206382 1 0 -0.095425 0 3.675586 0 0 -0.11851 0 3.920899 0 0 -0.118814 0 3.940918 0 0 -0.075161 -0.118152 0 3.907499 0
|
| 97 |
+
C C49 1 0.94747654 0.97558183 0.69793587 1 0 -0.09541 0 3.675469 0 0 -0.1185 0 3.920796 0 0 -0.118803 0 3.940814 0 0 -0.075166 -0.118143 0 3.907399 0
|
| 98 |
+
C C50 1 0.52336086 0.94896148 0.36998362 1 0 -0.065201 0 3.772494 0 0 -0.078581 0 4.027292 0 0 -0.082768 0 4.050514 0 0 -0.088626 -0.075717 0 4.011374 0
|
| 99 |
+
C C51 1 0.02336061 0.05103850 0.63001580 1 0 -0.065277 0 3.772496 0 0 -0.078655 0 4.027309 0 0 -0.082843 0 4.050534 0 0 -0.088646 -0.075791 0 4.011391 0
|
| 100 |
+
C C52 1 0.59696069 0.01452227 0.47428019 1 0 -0.081882 0 3.690515 0 0 -0.106533 0 3.935132 0 0 -0.106708 0 3.955095 0 0 -0.074303 -0.106115 0 3.921181 0
|
| 101 |
+
C C53 1 0.09696092 0.98547876 0.52571947 1 0 -0.081832 0 3.690556 0 0 -0.106476 0 3.93517 0 0 -0.106651 0 3.955132 0 0 -0.074321 -0.106058 0 3.921217 0
|
| 102 |
+
C C54 1 0.59152685 0.15847736 0.51064724 1 0 0.01424 0 3.886181 0 0 0.038376 0 4.11525 0 0 0.033789 0 4.138476 0 0 -0.000429 0.041418 0 4.099566 0
|
| 103 |
+
C C55 1 0.09152701 0.84152367 0.48935159 1 0 0.014149 0 3.886303 0 0 0.038315 0 4.115336 0 0 0.033727 0 4.138562 0 0 -0.000437 0.041357 0 4.09965 0
|
| 104 |
+
C C56 1 0.51229925 0.23432052 0.44404277 1 0 -0.112936 0 3.659315 0 0 -0.146179 0 3.905824 0 0 -0.146938 0 3.92482 0 0 -0.073364 -0.145613 0 3.893446 0
|
| 105 |
+
C C57 1 0.01229937 0.76567947 0.55595665 1 0 -0.112881 0 3.659285 0 0 -0.146116 0 3.905799 0 0 -0.146876 0 3.924794 0 0 -0.073349 -0.145549 0 3.89342 0
|
| 106 |
+
C C58 1 0.66470360 0.23179090 0.61599861 1 0 0.327599 0 3.711695 0 0 0.309014 0 3.968648 0 0 0.322741 0 3.987508 0 0 0.218323 0.299456 0 3.956312 0
|
| 107 |
+
C C59 1 0.16470372 0.76820913 0.38400166 1 0 0.32759 0 3.711783 0 0 0.308995 0 3.968731 0 0 0.322721 0 3.987592 0 0 0.218316 0.299436 0 3.956392 0
|
| 108 |
+
S S60 1 0.49238251 0.36899910 0.22300529 1 0 0.007037 0 3.037186 0 0 0.041173 0 3.553107 0 0 0.035528 0 3.53115 0 0 -0.023218 0.045106 0 3.568401 0
|
| 109 |
+
S S61 1 0.99238261 0.63100106 0.77699500 1 0 0.007041 0 3.037201 0 0 0.041163 0 3.553095 0 0 0.035516 0 3.531143 0 0 -0.02323 0.045095 0 3.568391 0
|
| 110 |
+
N N62 1 0.29001553 0.32320155 0.70529928 1 0 -0.420619 0 2.912784 0 0 -0.371957 0 3.214865 0 0 -0.387121 0 3.217209 0 0 -0.340508 -0.362351 0 3.214222 0
|
| 111 |
+
N N63 1 0.79001564 0.67679853 0.29470100 1 0 -0.420639 0 2.912759 0 0 -0.371967 0 3.21484 0 0 -0.387131 0 3.21718 0 0 -0.340504 -0.362361 0 3.214197 0
|
| 112 |
+
N N64 1 0.72198840 0.29556109 0.70222506 1 0 -0.420327 0 2.917147 0 0 -0.370513 0 3.220348 0 0 -0.385938 0 3.222957 0 0 -0.338154 -0.360479 0 3.219219 0
|
| 113 |
+
N N65 1 0.22198847 0.70443999 0.29777544 1 0 -0.420308 0 2.917147 0 0 -0.37049 0 3.220349 0 0 -0.385915 0 3.222957 0 0 -0.338155 -0.360456 0 3.219217 0
|
| 114 |
+
N N66 1 0.93694381 0.34256100 0.42989699 1 0 0.681242 0 4.149116 0 0 0.714291 0 4.429174 0 0 0.742253 0 4.437473 0 0 0.0925 0.695199 0 4.422971 0
|
| 115 |
+
N N67 1 0.43694263 0.65744015 0.57010270 1 0 0.681311 0 4.149049 0 0 0.714336 0 4.429142 0 0 0.742299 0 4.43744 0 0 0.092524 0.695244 0 4.422939 0
|
| 116 |
+
N N68 1 0.06234259 0.36060903 0.01135085 1 0 0.684379 0 4.142906 0 0 0.717548 0 4.425398 0 0 0.743852 0 4.434364 0 0 0.090757 0.698584 0 4.418995 0
|
| 117 |
+
N N69 1 0.56234270 0.63939097 0.98865024 1 0 0.684316 0 4.14297 0 0 0.717361 0 4.425639 0 0 0.743638 0 4.434607 0 0 0.09075 0.698396 0 4.419237 0
|
| 118 |
+
O O70 1 0.06689999 0.29779479 0.46784709 1 0 -0.456327 0 1.801899 0 0 -0.431612 0 2.032772 0 0 -0.449372 0 2.024766 0 0 -0.19532 -0.418637 0 2.037776 0
|
| 119 |
+
O O71 1 0.56690011 0.70220521 0.53215316 1 0 -0.456321 0 1.801877 0 0 -0.431612 0 2.032763 0 0 -0.449373 0 2.024759 0 0 -0.195319 -0.418637 0 2.037769 0
|
| 120 |
+
O O72 1 0.87255537 0.27881785 0.33689416 1 0 -0.441019 0 1.802565 0 0 -0.428698 0 2.025064 0 0 -0.443367 0 2.020248 0 0 -0.171678 -0.418032 0 2.028102 0
|
| 121 |
+
O O73 1 0.37255547 0.72118227 0.66310696 1 0 -0.441022 0 1.802526 0 0 -0.428724 0 2.025056 0 0 -0.443393 0 2.020239 0 0 -0.171692 -0.418062 0 2.028103 0
|
| 122 |
+
O O74 1 0.87302841 0.45571457 0.48886375 1 0 -0.494604 0 1.83419 0 0 -0.468665 0 2.084409 0 0 -0.488067 0 2.074031 0 0 -0.212502 -0.454939 0 2.091411 0
|
| 123 |
+
O O75 1 0.37302842 0.54428554 0.51113653 1 0 -0.494721 0 1.834292 0 0 -0.468684 0 2.084408 0 0 -0.488096 0 2.07405 0 0 -0.21251 -0.454958 0 2.09141 0
|
| 124 |
+
O O76 1 0.14046907 0.46061016 0.98852992 1 0 -0.494195 0 1.820143 0 0 -0.469162 0 2.064173 0 0 -0.48801 0 2.055856 0 0 -0.206892 -0.45544 0 2.069503 0
|
| 125 |
+
O O77 1 0.64046909 0.53938987 0.01147117 1 0 -0.494192 0 1.820173 0 0 -0.46912 0 2.064247 0 0 -0.487958 0 2.055928 0 0 -0.206895 -0.455399 0 2.069577 0
|
| 126 |
+
O O78 1 0.94430195 0.30323699 0.94621441 1 0 -0.45815 0 1.779431 0 0 -0.434765 0 2.007937 0 0 -0.451624 0 1.999576 0 0 -0.200767 -0.422138 0 2.013266 0
|
| 127 |
+
O O79 1 0.44430202 0.69676212 0.05378565 1 0 -0.458108 0 1.779464 0 0 -0.434695 0 2.008031 0 0 -0.451542 0 1.999669 0 0 -0.200746 -0.422065 0 2.013358 0
|
| 128 |
+
O O80 1 0.10210784 0.32107825 0.09801430 1 0 -0.4502 0 1.791207 0 0 -0.437772 0 2.015925 0 0 -0.452531 0 2.010107 0 0 -0.179224 -0.426683 0 2.019273 0
|
| 129 |
+
O O81 1 0.60210922 0.67892075 0.90198656 1 0 -0.450191 0 1.791232 0 0 -0.437698 0 2.01596 0 0 -0.452448 0 2.010151 0 0 -0.179234 -0.426607 0 2.019309 0
|
qmof_database/relaxed_structures/qmof-8ed6a02.cif
ADDED
|
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_CdH22C20(N2O3)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.98666639
|
| 5 |
+
_cell_length_b 9.23613652
|
| 6 |
+
_cell_length_c 15.60300000
|
| 7 |
+
_cell_angle_alpha 93.35164863
|
| 8 |
+
_cell_angle_beta 93.44480125
|
| 9 |
+
_cell_angle_gamma 112.21340545
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CdH22C20(N2O3)2
|
| 12 |
+
_chemical_formula_sum 'Cd2 H44 C40 N8 O12'
|
| 13 |
+
_cell_volume 1192.17007726
|
| 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 |
+
Cd Cd0 1 0.02053495 0.97612666 0.75157908 1 0 1.069256 0 1.717658 0 0 0.874646 0 2.167377 0 0 0.932521 0 2.117197 0 1.222624 0 0.758934 0.834271 0 2.200742 0
|
| 50 |
+
Cd Cd1 1 0.97946791 0.02386472 0.24842213 1 0 1.069156 0 1.717617 0 0 0.87453 0 2.167323 0 0 0.93241 0 2.117145 0 1.222418 0 0.758936 0.834156 0 2.200681 0
|
| 51 |
+
H H2 1 0.62743281 0.67443816 0.88761236 1 0 0.114615 0 0.959453 0 0 0.123404 0 1.023071 0 0 0.127392 0 1.020004 0 0.087849 0 0.105502 0.120445 0 1.025538 0
|
| 52 |
+
H H3 1 0.31974444 0.36839044 0.61029031 1 0 0.112475 0 0.963238 0 0 0.121305 0 1.027216 0 0 0.125144 0 1.024357 0 0.090391 0 0.10456 0.118495 0 1.029393 0
|
| 53 |
+
H H4 1 0.37255245 0.32557084 0.11238181 1 0 0.114694 0 0.959341 0 0 0.123434 0 1.023003 0 0 0.127421 0 1.019939 0 0.087949 0 0.105526 0.120478 0 1.025465 0
|
| 54 |
+
H H5 1 0.68025681 0.63161386 0.38971449 1 0 0.112293 0 0.963191 0 0 0.1212 0 1.02712 0 0 0.125041 0 1.024258 0 0.092814 0 0.104517 0.118377 0 1.02931 0
|
| 55 |
+
H H6 1 0.56760985 0.78750413 0.02392013 1 0 0.092059 0 0.989185 0 0 0.101281 0 1.056402 0 0 0.103663 0 1.056105 0 0.023278 0 0.096744 0.099648 0 1.056644 0
|
| 56 |
+
H H7 1 0.20344378 0.42515765 0.47361359 1 0 0.09084 0 0.992297 0 0 0.099714 0 1.060078 0 0 0.102185 0 1.05957 0 0.082325 0 0.095773 0.09783 0 1.060877 0
|
| 57 |
+
H H8 1 0.43238375 0.21251191 0.97607456 1 0 0.09211 0 0.989232 0 0 0.101332 0 1.056435 0 0 0.103718 0 1.056131 0 0.023251 0 0.096767 0.099702 0 1.056669 0
|
| 58 |
+
H H9 1 0.79655832 0.57484312 0.52639177 1 0 0.090763 0 0.992248 0 0 0.099612 0 1.060052 0 0 0.102083 0 1.059545 0 0.082397 0 0.095744 0.097728 0 1.060851 0
|
| 59 |
+
H H10 1 0.58003608 0.21565716 0.76424337 1 0 0.096802 0 0.914776 0 0 0.110796 0 0.971959 0 0 0.112676 0 0.970068 0 0.082752 0 0.11671 0.109403 0 0.973484 0
|
| 60 |
+
H H11 1 0.79419248 0.43068621 0.73776589 1 0 0.096468 0 0.917519 0 0 0.109761 0 0.975893 0 0 0.111598 0 0.974151 0 0.092305 0 0.116669 0.108538 0 0.9771 0
|
| 61 |
+
H H12 1 0.41996637 0.78435301 0.23575528 1 0 0.096759 0 0.914765 0 0 0.110723 0 0.972014 0 0 0.112601 0 0.970125 0 0.082593 0 0.116695 0.109338 0 0.973548 0
|
| 62 |
+
H H13 1 0.20580776 0.56930987 0.26223859 1 0 0.096582 0 0.917481 0 0 0.109867 0 0.97585 0 0 0.111703 0 0.974106 0 0.091995 0 0.116691 0.108639 0 0.977066 0
|
| 63 |
+
H H14 1 0.56143540 0.16457935 0.87220113 1 0 0.059024 0 0.974588 0 0 0.064672 0 1.051609 0 0 0.065962 0 1.050558 0 0.050852 0 0.093236 0.06378 0 1.052441 0
|
| 64 |
+
H H15 1 0.84854921 0.45145968 0.63019805 1 0 0.060114 0 0.966737 0 0 0.066733 0 1.041498 0 0 0.068084 0 1.040275 0 0.054477 0 0.094015 0.065537 0 1.043012 0
|
| 65 |
+
H H16 1 0.43856740 0.83544021 0.12779913 1 0 0.058989 0 0.97444 0 0 0.06468 0 1.051473 0 0 0.065976 0 1.050426 0 0.05293 0 0.093218 0.0638 0 1.052314 0
|
| 66 |
+
H H17 1 0.15144696 0.54853170 0.36980486 1 0 0.060174 0 0.966688 0 0 0.066791 0 1.041446 0 0 0.068142 0 1.040221 0 0.054942 0 0.094055 0.065598 0 1.042956 0
|
| 67 |
+
H H18 1 0.77142227 0.85053133 0.56670346 1 0 0.097157 0 0.956903 0 0 0.104043 0 1.027986 0 0 0.105783 0 1.026468 0 0.186148 0 0.133735 0.102581 0 1.029159 0
|
| 68 |
+
H H19 1 0.14923542 0.23601150 0.92878139 1 0 0.097822 0 0.960177 0 0 0.104182 0 1.031383 0 0 0.106061 0 1.029716 0 0.142768 0 0.133236 0.102878 0 1.032454 0
|
| 69 |
+
H H20 1 0.22855982 0.14944127 0.43329125 1 0 0.097094 0 0.957078 0 0 0.103944 0 1.028186 0 0 0.105693 0 1.026647 0 0.18642 0 0.133682 0.102482 0 1.029357 0
|
| 70 |
+
H H21 1 0.85078524 0.76399397 0.07121708 1 0 0.09777 0 0.960334 0 0 0.104157 0 1.031498 0 0 0.106037 0 1.029817 0 0.14291 0 0.133244 0.102849 0 1.032578 0
|
| 71 |
+
H H22 1 0.91322522 0.31211046 0.49102275 1 0 0.118464 0 0.941808 0 0 0.132056 0 0.995925 0 0 0.135001 0 0.994085 0 0.110676 0 0.126487 0.129546 0 0.998238 0
|
| 72 |
+
H H23 1 0.68139485 0.08423858 0.01447206 1 0 0.119913 0 0.942478 0 0 0.132566 0 0.997994 0 0 0.135644 0 0.995967 0 0.140401 0 0.126186 0.130327 0 0.999636 0
|
| 73 |
+
H H24 1 0.08676706 0.68787388 0.50898490 1 0 0.118465 0 0.941733 0 0 0.132051 0 0.995857 0 0 0.13501 0 0.993993 0 0.110406 0 0.126467 0.129535 0 0.998183 0
|
| 74 |
+
H H25 1 0.31862271 0.91578450 0.98552307 1 0 0.119846 0 0.942445 0 0 0.132528 0 0.997937 0 0 0.135596 0 0.995906 0 0.139869 0 0.12618 0.13029 0 0.999578 0
|
| 75 |
+
H H26 1 0.08235733 0.31603293 0.64945800 1 0 0.118352 0 0.937366 0 0 0.132897 0 0.985755 0 0 0.135506 0 0.984306 0 0.128761 0 0.126407 0.130961 0 0.987073 0
|
| 76 |
+
H H27 1 0.67372421 0.91278013 0.85813768 1 0 0.117122 0 0.937699 0 0 0.132015 0 0.985869 0 0 0.134486 0 0.984672 0 0.115405 0 0.126651 0.130005 0 0.987247 0
|
| 77 |
+
H H28 1 0.91763202 0.68393262 0.35054569 1 0 0.118322 0 0.937274 0 0 0.132838 0 0.985724 0 0 0.135447 0 0.984279 0 0.128497 0 0.126395 0.130899 0 0.987045 0
|
| 78 |
+
H H29 1 0.32628658 0.08723708 0.14185957 1 0 0.117006 0 0.937736 0 0 0.131907 0 0.98591 0 0 0.134377 0 0.984717 0 0.115049 0 0.126597 0.129896 0 0.987291 0
|
| 79 |
+
H H30 1 0.73357137 0.07340923 0.37951318 1 0 0.096093 0 0.914488 0 0 0.114118 0 0.971609 0 0 0.115267 0 0.970611 0 0.107636 0 0.117609 0.112974 0 0.972724 0
|
| 80 |
+
H H31 1 0.92632845 0.27095095 0.11964290 1 0 0.094201 0 0.911998 0 0 0.112573 0 0.968344 0 0 0.113569 0 0.967615 0 0.115414 0 0.118144 0.111537 0 0.968892 0
|
| 81 |
+
H H32 1 0.26642154 0.92658802 0.62048853 1 0 0.09616 0 0.914446 0 0 0.11417 0 0.971592 0 0 0.115318 0 0.970593 0 0.107461 0 0.117591 0.113023 0 0.972704 0
|
| 82 |
+
H H33 1 0.07368041 0.72905570 0.88035392 1 0 0.094205 0 0.912023 0 0 0.112578 0 0.968364 0 0 0.113575 0 0.967629 0 0.115274 0 0.118131 0.111542 0 0.968912 0
|
| 83 |
+
H H34 1 0.65613807 0.88550012 0.42029067 1 0 0.084053 0 0.928245 0 0 0.099289 0 0.993362 0 0 0.099584 0 0.994101 0 0.055647 0 0.114056 0.098642 0 0.993264 0
|
| 84 |
+
H H35 1 0.11801322 0.34670709 0.07767994 1 0 0.082298 0 0.938407 0 0 0.096258 0 1.005766 0 0 0.096649 0 1.00644 0 0.097893 0 0.112567 0.095994 0 1.005032 0
|
| 85 |
+
H H36 1 0.34384787 0.11449361 0.57970491 1 0 0.084067 0 0.928274 0 0 0.099295 0 0.993434 0 0 0.09959 0 0.994172 0 0.055744 0 0.114071 0.098645 0 0.993334 0
|
| 86 |
+
H H37 1 0.88200195 0.65330425 0.92232174 1 0 0.082284 0 0.938429 0 0 0.0962 0 1.005836 0 0 0.096587 0 1.006509 0 0.097985 0 0.112552 0.095937 0 1.005099 0
|
| 87 |
+
H H38 1 0.44569626 0.99575192 0.40375534 1 0 0.078489 0 0.927199 0 0 0.101331 0 0.977393 0 0 0.101788 0 0.978255 0 0.05193 0 0.099279 0.100732 0 0.977243 0
|
| 88 |
+
H H39 1 0.00086060 0.54880525 0.09637500 1 0 0.077254 0 0.925472 0 0 0.09995 0 0.976556 0 0 0.100536 0 0.977189 0 0.037503 0 0.09826 0.099258 0 0.976479 0
|
| 89 |
+
H H40 1 0.55429738 0.00425003 0.59624784 1 0 0.078517 0 0.927217 0 0 0.101361 0 0.977415 0 0 0.101815 0 0.978284 0 0.051779 0 0.099295 0.100758 0 0.977263 0
|
| 90 |
+
H H41 1 0.99915391 0.45120726 0.90362671 1 0 0.077315 0 0.925545 0 0 0.100026 0 0.976575 0 0 0.100613 0 0.977212 0 0.03742 0 0.098315 0.099337 0 0.976498 0
|
| 91 |
+
H H42 1 0.56475856 0.16715402 0.46994930 1 0 0.0738 0 0.931192 0 0 0.093366 0 0.989602 0 0 0.093383 0 0.991426 0 0.002188 0 0.093961 0.093333 0 0.988018 0
|
| 92 |
+
H H43 1 0.82700245 0.43370819 0.02834133 1 0 0.073088 0 0.93675 0 0 0.092428 0 0.99589 0 0 0.092411 0 0.997895 0 0.029676 0 0.092804 0.092169 0 0.994918 0
|
| 93 |
+
H H44 1 0.43523945 0.83284206 0.53005447 1 0 0.073796 0 0.931158 0 0 0.093366 0 0.989584 0 0 0.093382 0 0.99141 0 0.002165 0 0.093944 0.09333 0 0.987995 0
|
| 94 |
+
H H45 1 0.17301430 0.56630433 0.97165917 1 0 0.073151 0 0.936811 0 0 0.092469 0 0.995935 0 0 0.092452 0 0.997945 0 0.029503 0 0.092816 0.092211 0 0.994964 0
|
| 95 |
+
C C46 1 0.57246038 0.59961655 0.93785870 1 0 -0.166472 0 3.775972 0 0 -0.189512 0 4.031948 0 0 -0.191942 0 4.049267 0 -0.005548 0 -0.107404 -0.187779 0 4.020589 0
|
| 96 |
+
C C47 1 0.39720432 0.42515061 0.56099250 1 0 -0.16643 0 3.778532 0 0 -0.189798 0 4.035276 0 0 -0.192126 0 4.05281 0 -0.002864 0 -0.107916 -0.187248 0 4.021905 0
|
| 97 |
+
C C48 1 0.42753092 0.40039361 0.06213763 1 0 -0.166462 0 3.775893 0 0 -0.189547 0 4.031866 0 0 -0.191971 0 4.049175 0 -0.005953 0 -0.107364 -0.187817 0 4.020514 0
|
| 98 |
+
C C49 1 0.60279397 0.57484900 0.43901652 1 0 -0.166252 0 3.778763 0 0 -0.189749 0 4.035508 0 0 -0.192085 0 4.053054 0 -0.005363 0 -0.107905 -0.187185 0 4.022142 0
|
| 99 |
+
C C50 1 0.53673008 0.66142274 0.01406395 1 0 -0.19938 0 3.81666 0 0 -0.216932 0 4.068651 0 0 -0.220918 0 4.089503 0 0.023916 0 -0.116758 -0.214259 0 4.05471 0
|
| 100 |
+
C C51 1 0.33345750 0.45908625 0.48452788 1 0 -0.19948 0 3.816318 0 0 -0.216487 0 4.068652 0 0 -0.220566 0 4.089711 0 -0.081453 0 -0.117454 -0.213714 0 4.053544 0
|
| 101 |
+
C C52 1 0.46326198 0.33857803 0.98593465 1 0 -0.199366 0 3.816258 0 0 -0.216836 0 4.068275 0 0 -0.220822 0 4.089123 0 0.024509 0 -0.116704 -0.214164 0 4.054343 0
|
| 102 |
+
C C53 1 0.66653141 0.54091218 0.51547437 1 0 -0.199351 0 3.816581 0 0 -0.216295 0 4.068982 0 0 -0.220362 0 4.090022 0 -0.081482 0 -0.117375 -0.213521 0 4.053865 0
|
| 103 |
+
C C54 1 0.53718578 0.43872721 0.92331632 1 0 0.25005 0 3.828531 0 0 0.240079 0 4.090206 0 0 0.249689 0 4.106598 0 0.398409 0 0.06951 0.233195 0 4.079331 0
|
| 104 |
+
C C55 1 0.56324046 0.46479678 0.57699613 1 0 0.24932 0 3.829357 0 0 0.239022 0 4.091672 0 0 0.248447 0 4.108235 0 0.437278 0 0.068606 0.232791 0 4.079784 0
|
| 105 |
+
C C56 1 0.46281163 0.56129000 0.07667535 1 0 0.25012 0 3.828706 0 0 0.240365 0 4.090046 0 0 0.249971 0 4.106438 0 0.399142 0 0.069648 0.233477 0 4.079169 0
|
| 106 |
+
C C57 1 0.43676256 0.53520634 0.42300870 1 0 0.249305 0 3.829224 0 0 0.239135 0 4.091476 0 0 0.248563 0 4.108033 0 0.437298 0 0.06866 0.232899 0 4.079589 0
|
| 107 |
+
C C58 1 0.52369104 0.22789888 0.82338424 1 0 -0.052992 0 3.654095 0 0 -0.111877 0 3.922054 0 0 -0.107973 0 3.922165 0 0.426143 0 -0.070861 -0.114702 0 3.922001 0
|
| 108 |
+
C C59 1 0.78038823 0.48477308 0.67847485 1 0 -0.054486 0 3.654592 0 0 -0.112825 0 3.922817 0 0 -0.109157 0 3.923284 0 0.407595 0 -0.069975 -0.115517 0 3.922646 0
|
| 109 |
+
C C60 1 0.47630676 0.77211364 0.17661240 1 0 -0.052758 0 3.653829 0 0 -0.111774 0 3.921929 0 0 -0.107882 0 3.922049 0 0.424014 0 -0.070906 -0.114657 0 3.921941 0
|
| 110 |
+
C C61 1 0.21960886 0.51522065 0.32152624 1 0 -0.054753 0 3.654643 0 0 -0.113052 0 3.922877 0 0 -0.109375 0 3.923333 0 0.40752 0 -0.070081 -0.115747 0 3.922705 0
|
| 111 |
+
C C62 1 0.34107628 0.15134204 0.80140335 1 0 0.623491 0 3.94056 0 0 0.579132 0 4.240008 0 0 0.610622 0 4.236798 0 1.585998 0 0.175018 0.55783 0 4.241173 0
|
| 112 |
+
C C63 1 0.85365509 0.66269540 0.70062170 1 0 0.625071 0 3.938835 0 0 0.580097 0 4.23913 0 0 0.611652 0 4.236111 0 1.590659 0 0.175408 0.558709 0 4.240247 0
|
| 113 |
+
C C64 1 0.65892701 0.84866460 0.19859327 1 0 0.623229 0 3.941043 0 0 0.578941 0 4.240416 0 0 0.61043 0 4.237212 0 1.58616 0 0.174915 0.557654 0 4.241578 0
|
| 114 |
+
C C65 1 0.14635026 0.33729950 0.29938036 1 0 0.625004 0 3.939015 0 0 0.580039 0 4.239288 0 0 0.611593 0 4.236273 0 1.590519 0 0.175391 0.55865 0 4.240403 0
|
| 115 |
+
C C66 1 0.83613189 0.97666320 0.56849355 1 0 0.166665 0 3.662859 0 0 0.102468 0 3.932342 0 0 0.117057 0 3.946007 0 0.949926 0 0.142821 0.093326 0 3.922945 0
|
| 116 |
+
C C67 1 0.02090826 0.16894678 0.92993643 1 0 0.16566 0 3.657329 0 0 0.102877 0 3.923303 0 0 0.117339 0 3.937111 0 0.99627 0 0.142219 0.093458 0 3.914238 0
|
| 117 |
+
C C68 1 0.16385093 0.02331410 0.43149815 1 0 0.166489 0 3.662909 0 0 0.102315 0 3.932367 0 0 0.116901 0 3.946038 0 0.949495 0 0.142759 0.093174 0 3.92297 0
|
| 118 |
+
C C69 1 0.97910061 0.83105986 0.07006488 1 0 0.165684 0 3.656933 0 0 0.102887 0 3.922941 0 0 0.117348 0 3.936757 0 0.996136 0 0.142177 0.093469 0 3.913877 0
|
| 119 |
+
C C70 1 0.91103977 0.21982500 0.53136099 1 0 -0.066894 0 3.673697 0 0 -0.107602 0 3.935166 0 0 -0.106663 0 3.95433 0 0.331429 0 0.001551 -0.108048 0 3.922457 0
|
| 120 |
+
C C71 1 0.77418733 0.08877273 0.97224137 1 0 -0.069036 0 3.675302 0 0 -0.109109 0 3.935969 0 0 -0.108085 0 3.954874 0 0.313596 0 0.000813 -0.110009 0 3.923546 0
|
| 121 |
+
C C72 1 0.08894723 0.78014877 0.46864291 1 0 -0.066987 0 3.673544 0 0 -0.107709 0 3.935033 0 0 -0.10677 0 3.954198 0 0.332781 0 0.001503 -0.108158 0 3.922322 0
|
| 122 |
+
C C73 1 0.22582393 0.91124566 0.02775594 1 0 -0.068961 0 3.675501 0 0 -0.109039 0 3.936164 0 0 -0.107996 0 3.955055 0 0.314021 0 0.000834 -0.109939 0 3.923741 0
|
| 123 |
+
C C74 1 0.99366390 0.21938709 0.60848007 1 0 -0.003426 0 3.758935 0 0 -0.037311 0 4.024872 0 0 -0.0351 0 4.045423 0 0.359811 0 -0.001553 -0.03879 0 4.010837 0
|
| 124 |
+
C C75 1 0.77319307 0.00434865 0.89638196 1 0 -0.002728 0 3.76055 0 0 -0.03681 0 4.026298 0 0 -0.03467 0 4.046931 0 0.362047 0 -0.002063 -0.038089 0 4.012278 0
|
| 125 |
+
C C76 1 0.00632849 0.78058903 0.39152346 1 0 -0.003431 0 3.758869 0 0 -0.037305 0 4.024868 0 0 -0.035098 0 4.045423 0 0.358804 0 -0.001581 -0.03878 0 4.010831 0
|
| 126 |
+
C C77 1 0.22682060 0.99566739 0.10361599 1 0 -0.002689 0 3.760495 0 0 -0.036775 0 4.026243 0 0 -0.03464 0 4.046877 0 0.362136 0 -0.002042 -0.038052 0 4.012222 0
|
| 127 |
+
C C78 1 0.68511665 0.01123322 0.43580566 1 0 -0.002047 0 3.601758 0 0 -0.066953 0 3.864507 0 0 -0.062657 0 3.875507 0 0.299412 0 -0.048346 -0.069692 0 3.857399 0
|
| 128 |
+
C C79 1 0.98849419 0.31778225 0.06281257 1 0 -0.003473 0 3.602542 0 0 -0.067846 0 3.865105 0 0 -0.0636 0 3.876257 0 0.268083 0 -0.048824 -0.070223 0 3.856657 0
|
| 129 |
+
C C80 1 0.31487171 0.98875816 0.56419377 1 0 -0.002135 0 3.601938 0 0 -0.067076 0 3.864811 0 0 -0.062779 0 3.875817 0 0.299771 0 -0.048365 -0.069798 0 3.857663 0
|
| 130 |
+
C C81 1 0.01152033 0.68223027 0.93718722 1 0 -0.003414 0 3.602573 0 0 -0.067751 0 3.865101 0 0 -0.0635 0 3.876259 0 0.26764 0 -0.048759 -0.070125 0 3.856653 0
|
| 131 |
+
C C82 1 0.53529285 0.03981641 0.46010563 1 0 -0.124637 0 3.67596 0 0 -0.166575 0 3.940777 0 0 -0.167805 0 3.954691 0 -0.010395 0 -0.161018 -0.165887 0 3.931732 0
|
| 132 |
+
C C83 1 0.95791335 0.46347833 0.03916647 1 0 -0.122071 0 3.670274 0 0 -0.164523 0 3.936046 0 0 -0.165802 0 3.950103 0 -0.028652 0 -0.160503 -0.163636 0 3.926771 0
|
| 133 |
+
C C84 1 0.46469782 0.96018084 0.53989601 1 0 -0.12467 0 3.67597 0 0 -0.166643 0 3.940876 0 0 -0.167878 0 3.954793 0 0.010973 0 -0.160999 -0.165935 0 3.931804 0
|
| 134 |
+
C C85 1 0.04210117 0.53653418 0.96083395 1 0 -0.122354 0 3.670512 0 0 -0.164749 0 3.936207 0 0 -0.16603 0 3.950251 0 -0.005809 0 -0.160614 -0.163875 0 3.926946 0
|
| 135 |
+
N N86 1 0.94602408 0.06682169 0.63063625 1 0 -0.392226 0 3.279348 0 0 -0.31477 0 3.569029 0 0 -0.336685 0 3.585795 0 -1.201094 0 -0.362685 -0.300036 0 3.55739 0
|
| 136 |
+
N N87 1 0.92792827 0.05528909 0.87095486 1 0 -0.391433 0 3.276083 0 0 -0.313737 0 3.564772 0 0 -0.335655 0 3.581499 0 -1.209646 0 -0.362111 -0.298884 0 3.552642 0
|
| 137 |
+
N N88 1 0.05396508 0.93314621 0.36936431 1 0 -0.391829 0 3.279424 0 0 -0.314374 0 3.569053 0 0 -0.336284 0 3.585821 0 -1.201144 0 -0.362518 -0.299645 0 3.557412 0
|
| 138 |
+
N N89 1 0.07208709 0.94471990 0.12904291 1 0 -0.391363 0 3.276051 0 0 -0.313667 0 3.564754 0 0 -0.335586 0 3.581482 0 -1.209711 0 -0.362076 -0.298814 0 3.55262 0
|
| 139 |
+
N N90 1 0.81241154 0.06523791 0.50690790 1 0 -0.060089 0 3.574829 0 0 0.034729 0 3.796867 0 0 0.019779 0 3.823942 0 -1.237334 0 -0.242948 0.044694 0 3.778014 0
|
| 140 |
+
N N91 1 0.93197827 0.19222566 0.99258404 1 0 -0.056294 0 3.564051 0 0 0.038907 0 3.784478 0 0 0.023984 0 3.81153 0 -1.246642 0 -0.24054 0.049067 0 3.765949 0
|
| 141 |
+
N N92 1 0.18758000 0.93474173 0.49309635 1 0 -0.060005 0 3.574604 0 0 0.034881 0 3.796585 0 0 0.019927 0 3.823671 0 -1.236847 0 -0.242847 0.044843 0 3.777725 0
|
| 142 |
+
N N93 1 0.06804451 0.80778803 0.00741030 1 0 -0.05628 0 3.563894 0 0 0.038897 0 3.784354 0 0 0.023972 0 3.811402 0 -1.245878 0 -0.240541 0.049051 0 3.765833 0
|
| 143 |
+
O O94 1 0.26374030 0.23136582 0.77454258 1 0 -0.620426 0 1.894319 0 0 -0.567764 0 2.117618 0 0 -0.593702 0 2.109432 0 -1.176396 0 -0.338265 -0.54956 0 2.122627 0
|
| 144 |
+
O O95 1 0.76802641 0.73369551 0.72841577 1 0 -0.621722 0 1.889468 0 0 -0.567737 0 2.1126 0 0 -0.593906 0 2.104186 0 -1.171307 0 -0.339611 -0.549474 0 2.118137 0
|
| 145 |
+
O O96 1 0.73625687 0.76863378 0.22544974 1 0 -0.620404 0 1.894256 0 0 -0.567745 0 2.117499 0 0 -0.593682 0 2.109312 0 -1.176433 0 -0.338294 -0.549539 0 2.1225 0
|
| 146 |
+
O O97 1 0.23197718 0.26630057 0.27158819 1 0 -0.621671 0 1.889609 0 0 -0.567697 0 2.112741 0 0 -0.593865 0 2.104328 0 -1.17125 0 -0.339592 -0.549435 0 2.118279 0
|
| 147 |
+
O O98 1 0.27783374 0.00342937 0.80916470 1 0 -0.656884 0 1.916732 0 0 -0.59688 0 2.150275 0 0 -0.625241 0 2.140387 0 -1.172905 0 -0.356244 -0.577012 0 2.156499 0
|
| 148 |
+
O O99 1 0.00492246 0.72905335 0.69238050 1 0 -0.655649 0 1.914886 0 0 -0.596646 0 2.148206 0 0 -0.624761 0 2.138293 0 -1.177334 0 -0.355581 -0.576772 0 2.154231 0
|
| 149 |
+
O O100 1 0.72216928 0.99657375 0.19083565 1 0 -0.656702 0 1.917177 0 0 -0.596703 0 2.150645 0 0 -0.625063 0 2.140764 0 -1.172991 0 -0.356135 -0.576832 0 2.156851 0
|
| 150 |
+
O O101 1 0.99507882 0.27093686 0.30762125 1 0 -0.655533 0 1.914778 0 0 -0.596524 0 2.14808 0 0 -0.624641 0 2.138172 0 -1.177244 0 -0.355531 -0.576651 0 2.154101 0
|
| 151 |
+
O O102 1 0.58351913 0.39198748 0.84779882 1 0 -0.257091 0 2.343999 0 0 -0.193383 0 2.582101 0 0 -0.209318 0 2.583412 0 -1.081797 0 -0.18353 -0.182118 0 2.580981 0
|
| 152 |
+
O O103 1 0.61198380 0.42134789 0.65297055 1 0 -0.254662 0 2.340847 0 0 -0.191726 0 2.579171 0 0 -0.20725 0 2.580312 0 -1.078597 0 -0.183372 -0.180614 0 2.578065 0
|
| 153 |
+
O O104 1 0.41646798 0.60802621 0.15219685 1 0 -0.257343 0 2.343929 0 0 -0.193618 0 2.581959 0 0 -0.209548 0 2.583267 0 -1.081582 0 -0.183589 -0.182327 0 2.580847 0
|
| 154 |
+
O O105 1 0.38801579 0.57864936 0.34703396 1 0 -0.254625 0 2.340748 0 0 -0.191785 0 2.5791 0 0 -0.207316 0 2.580239 0 -1.078503 0 -0.183404 -0.180664 0 2.577985 0
|
qmof_database/relaxed_structures/qmof-951d08f.cif
ADDED
|
@@ -0,0 +1,101 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_KH11(C2O3)3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 6.10118406
|
| 5 |
+
_cell_length_b 8.82688206
|
| 6 |
+
_cell_length_c 10.02827821
|
| 7 |
+
_cell_angle_alpha 100.88608825
|
| 8 |
+
_cell_angle_beta 101.56540313
|
| 9 |
+
_cell_angle_gamma 90.11468808
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural KH11(C2O3)3
|
| 12 |
+
_chemical_formula_sum 'K2 H22 C12 O18'
|
| 13 |
+
_cell_volume 519.13431051
|
| 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 |
+
K K0 1 0.60972146 0.72547827 0.97232642 1 0 0.931182 0 0.445969 0 0 0.890575 0 0.621602 0 0 0.902699 0 0.60013 0 0 0.753487 0.881016 0 0.637672 0
|
| 49 |
+
K K1 1 0.39029765 0.27452274 0.02767651 1 0 0.931191 0 0.445952 0 0 0.890603 0 0.621564 0 0 0.902727 0 0.600093 0 0 0.753486 0.881046 0 0.637635 0
|
| 50 |
+
H H2 1 0.40484093 0.58369513 0.65778318 1 0 0.421835 0 0.8782 0 0 0.387515 0 0.952442 0 0 0.400623 0 0.933978 0 0 0.301813 0.378373 0 0.965267 0
|
| 51 |
+
H H3 1 0.59515797 0.41630359 0.34221587 1 0 0.421793 0 0.878253 0 0 0.387475 0 0.952497 0 0 0.400582 0 0.934033 0 0 0.301809 0.378334 0 0.965317 0
|
| 52 |
+
H H4 1 0.75036127 0.70435227 0.56324303 1 0 0.136211 0 0.908516 0 0 0.151107 0 0.960154 0 0 0.154243 0 0.958647 0 0 0.113696 0.148915 0 0.9612 0
|
| 53 |
+
H H5 1 0.24963275 0.29564876 0.43675780 1 0 0.136275 0 0.908536 0 0 0.151102 0 0.960214 0 0 0.154248 0 0.958689 0 0 0.11368 0.148904 0 0.961255 0
|
| 54 |
+
H H6 1 0.96116730 0.80094146 0.50637179 1 0 0.149225 0 0.92759 0 0 0.157053 0 0.990637 0 0 0.160941 0 0.988155 0 0 0.11306 0.154138 0 0.992849 0
|
| 55 |
+
H H7 1 0.03883367 0.19906419 0.49363466 1 0 0.14931 0 0.927576 0 0 0.157114 0 0.990594 0 0 0.160999 0 0.988116 0 0 0.113079 0.154195 0 0.992796 0
|
| 56 |
+
H H8 1 0.35734611 0.12164417 0.70326022 1 0 0.395128 0 0.908735 0 0 0.361353 0 0.989672 0 0 0.374746 0 0.976206 0 0 0.298289 0.351996 0 0.998657 0
|
| 57 |
+
H H9 1 0.64265424 0.87835109 0.29674144 1 0 0.395079 0 0.908816 0 0 0.361309 0 0.989747 0 0 0.3747 0 0.976274 0 0 0.298275 0.351952 0 0.998732 0
|
| 58 |
+
H H10 1 0.03854629 0.86121802 0.90859768 1 0 0.380426 0 0.877499 0 0 0.35245 0 0.960944 0 0 0.363429 0 0.947389 0 0 0.310547 0.344545 0 0.970803 0
|
| 59 |
+
H H11 1 0.96145087 0.13877954 0.09139997 1 0 0.380401 0 0.877498 0 0 0.352414 0 0.960955 0 0 0.363398 0 0.947403 0 0 0.310544 0.344511 0 0.97081 0
|
| 60 |
+
H H12 1 0.74896659 0.02685882 0.57903331 1 0 0.139217 0 0.922143 0 0 0.151288 0 0.982426 0 0 0.154135 0 0.981073 0 0 0.111864 0.149044 0 0.983601 0
|
| 61 |
+
H H13 1 0.25104073 0.97314105 0.42096997 1 0 0.139213 0 0.922191 0 0 0.151284 0 0.982471 0 0 0.154131 0 0.981119 0 0 0.111859 0.149042 0 0.983646 0
|
| 62 |
+
H H14 1 0.58225281 0.93025022 0.66443388 1 0 0.129504 0 0.931356 0 0 0.140923 0 0.994215 0 0 0.144081 0 0.992473 0 0 0.112112 0.13864 0 0.995422 0
|
| 63 |
+
H H15 1 0.41774281 0.06974965 0.33556695 1 0 0.129504 0 0.931359 0 0 0.140953 0 0.994161 0 0 0.14411 0 0.992419 0 0 0.112136 0.13867 0 0.995371 0
|
| 64 |
+
H H16 1 0.57084072 0.39704662 0.73825699 1 0 0.4359 0 0.862058 0 0 0.404761 0 0.923904 0 0 0.415443 0 0.908439 0 0 0.300888 0.397488 0 0.934437 0
|
| 65 |
+
H H17 1 0.42915658 0.60295325 0.26174106 1 0 0.435885 0 0.86207 0 0 0.404741 0 0.923927 0 0 0.415422 0 0.908462 0 0 0.300878 0.397469 0 0.934458 0
|
| 66 |
+
H H18 1 0.74345073 0.50549703 0.69305688 1 0 0.426578 0 0.87226 0 0 0.391614 0 0.942098 0 0 0.402551 0 0.926098 0 0 0.295661 0.384014 0 0.95319 0
|
| 67 |
+
H H19 1 0.25654666 0.49450400 0.30693838 1 0 0.426571 0 0.872265 0 0 0.39162 0 0.942081 0 0 0.402554 0 0.926084 0 0 0.29567 0.38402 0 0.953171 0
|
| 68 |
+
H H20 1 0.86673866 0.47359748 0.14184964 1 0 0.416077 0 0.884398 0 0 0.388723 0 0.942686 0 0 0.398212 0 0.928585 0 0 0.294636 0.381866 0 0.952989 0
|
| 69 |
+
H H21 1 0.13325853 0.52640008 0.85814303 1 0 0.416084 0 0.884383 0 0 0.388702 0 0.942707 0 0 0.398191 0 0.928606 0 0 0.294632 0.381844 0 0.953009 0
|
| 70 |
+
H H22 1 0.84245371 0.37854193 0.98898380 1 0 0.407538 0 0.901373 0 0 0.375001 0 0.969989 0 0 0.386242 0 0.953163 0 0 0.287355 0.366956 0 0.982035 0
|
| 71 |
+
H H23 1 0.15755148 0.62144985 0.01101090 1 0 0.407659 0 0.901204 0 0 0.375126 0 0.969811 0 0 0.386366 0 0.952989 0 0 0.287441 0.367082 0 0.981858 0
|
| 72 |
+
C C24 1 0.08092589 0.63295241 0.63027110 1 0 0.740543 0 3.750638 0 0 0.682216 0 4.064916 0 0 0.716021 0 4.055732 0 0 0.23999 0.659268 0 4.070736 0
|
| 73 |
+
C C25 1 0.91907170 0.36705208 0.36972875 1 0 0.740611 0 3.750639 0 0 0.682273 0 4.064896 0 0 0.716075 0 4.055714 0 0 0.240013 0.65932 0 4.070715 0
|
| 74 |
+
C C26 1 0.92161534 0.75513162 0.59339099 1 0 -0.361799 0 3.603201 0 0 -0.40537 0 3.846922 0 0 -0.412852 0 3.852253 0 0 -0.162189 -0.399816 0 3.843077 0
|
| 75 |
+
C C27 1 0.07838209 0.24487057 0.40661045 1 0 -0.361992 0 3.60344 0 0 -0.40542 0 3.847044 0 0 -0.4129 0 3.852366 0 0 -0.162149 -0.399829 0 3.843145 0
|
| 76 |
+
C C28 1 0.93084971 0.89011256 0.71939318 1 0 0.270167 0 3.601212 0 0 0.270461 0 3.845304 0 0 0.273749 0 3.857386 0 0 0.076228 0.267965 0 3.836877 0
|
| 77 |
+
C C29 1 0.06914604 0.10988963 0.28060906 1 0 0.270115 0 3.601498 0 0 0.270413 0 3.845525 0 0 0.273692 0 3.857614 0 0 0.07625 0.267916 0 3.837093 0
|
| 78 |
+
C C30 1 0.16159229 0.97455424 0.75617509 1 0 0.606595 0 3.822813 0 0 0.553364 0 4.133077 0 0 0.58515 0 4.125337 0 0 0.2258 0.531547 0 4.137966 0
|
| 79 |
+
C C31 1 0.83842178 0.02544678 0.24383320 1 0 0.606705 0 3.822503 0 0 0.55347 0 4.132791 0 0 0.58526 0 4.125047 0 0 0.225909 0.53165 0 4.137685 0
|
| 80 |
+
C C32 1 0.74122332 0.99631565 0.67956421 1 0 -0.359465 0 3.635943 0 0 -0.403148 0 3.879668 0 0 -0.409717 0 3.885626 0 0 -0.162359 -0.398243 0 3.87522 0
|
| 81 |
+
C C33 1 0.25877564 0.00368422 0.32043704 1 0 -0.359472 0 3.63597 0 0 -0.403149 0 3.879768 0 0 -0.409714 0 3.885725 0 0 -0.162396 -0.398254 0 3.875335 0
|
| 82 |
+
C C34 1 0.73610082 0.14640096 0.78161771 1 0 0.735251 0 3.786909 0 0 0.684341 0 4.089584 0 0 0.717647 0 4.081113 0 0 0.227691 0.661772 0 4.094677 0
|
| 83 |
+
C C35 1 0.26390003 0.85360238 0.21838535 1 0 0.73536 0 3.786755 0 0 0.684354 0 4.089583 0 0 0.717657 0 4.081114 0 0 0.22769 0.661785 0 4.094677 0
|
| 84 |
+
O O36 1 0.02044250 0.51614888 0.66911456 1 0 -0.60393 0 1.966073 0 0 -0.540484 0 2.172898 0 0 -0.563737 0 2.163033 0 0 -0.281843 -0.524963 0 2.180374 0
|
| 85 |
+
O O37 1 0.97955314 0.48385099 0.33088328 1 0 -0.603953 0 1.966124 0 0 -0.540518 0 2.172968 0 0 -0.563768 0 2.163102 0 0 -0.281863 -0.525 0 2.18045 0
|
| 86 |
+
O O38 1 0.28875573 0.66343135 0.62263024 1 0 -0.567168 0 2.061115 0 0 -0.513129 0 2.279815 0 0 -0.53685 0 2.262523 0 0 -0.326091 -0.496543 0 2.291256 0
|
| 87 |
+
O O39 1 0.71124179 0.33657199 0.37736842 1 0 -0.567141 0 2.061164 0 0 -0.513121 0 2.279891 0 0 -0.536842 0 2.262598 0 0 -0.326107 -0.496537 0 2.291336 0
|
| 88 |
+
O O40 1 0.29431747 0.96239584 0.86449463 1 0 -0.612879 0 1.978658 0 0 -0.579111 0 2.216617 0 0 -0.599422 0 2.207138 0 0 -0.349689 -0.565078 0 2.223228 0
|
| 89 |
+
O O41 1 0.70568478 0.03760287 0.13550285 1 0 -0.61299 0 1.978218 0 0 -0.579207 0 2.216169 0 0 -0.599519 0 2.206686 0 0 -0.349789 -0.565172 0 2.222782 0
|
| 90 |
+
O O42 1 0.20094023 0.05356202 0.66445627 1 0 -0.548928 0 2.12723 0 0 -0.4924 0 2.352971 0 0 -0.516825 0 2.341433 0 0 -0.319914 -0.475483 0 2.360691 0
|
| 91 |
+
O O43 1 0.79906039 0.94643786 0.33554818 1 0 -0.548928 0 2.127251 0 0 -0.492433 0 2.353031 0 0 -0.516853 0 2.341483 0 0 -0.319966 -0.475516 0 2.360753 0
|
| 92 |
+
O O44 1 0.90032270 0.83157936 0.83760330 1 0 -0.607693 0 2.054201 0 0 -0.568428 0 2.282074 0 0 -0.583082 0 2.270345 0 0 -0.461005 -0.557407 0 2.290152 0
|
| 93 |
+
O O45 1 0.09967458 0.16842052 0.16240073 1 0 -0.60763 0 2.054224 0 0 -0.56836 0 2.282116 0 0 -0.583025 0 2.270377 0 0 -0.460969 -0.557343 0 2.290195 0
|
| 94 |
+
O O46 1 0.90435810 0.20093733 0.87186745 1 0 -0.624042 0 1.941223 0 0 -0.567556 0 2.159887 0 0 -0.591434 0 2.150368 0 0 -0.313729 -0.551077 0 2.166606 0
|
| 95 |
+
O O47 1 0.09563766 0.79906486 0.12813378 1 0 -0.624133 0 1.94111 0 0 -0.567618 0 2.159836 0 0 -0.591499 0 2.150317 0 0 -0.313747 -0.551138 0 2.166555 0
|
| 96 |
+
O O48 1 0.54699282 0.21594997 0.76442347 1 0 -0.678857 0 2.033013 0 0 -0.61237 0 2.250716 0 0 -0.638723 0 2.238935 0 0 -0.354839 -0.59414 0 2.25818 0
|
| 97 |
+
O O49 1 0.45300267 0.78404759 0.23557298 1 0 -0.678831 0 2.032973 0 0 -0.612298 0 2.250698 0 0 -0.638651 0 2.238917 0 0 -0.354801 -0.594067 0 2.258162 0
|
| 98 |
+
O O50 1 0.59516053 0.50248964 0.71987081 1 0 -0.853453 0 1.872327 0 0 -0.798923 0 2.045965 0 0 -0.81855 0 2.01245 0 0 -0.613182 -0.78522 0 2.06871 0
|
| 99 |
+
O O51 1 0.40483510 0.49751023 0.28012804 1 0 -0.853434 0 1.872349 0 0 -0.79891 0 2.045988 0 0 -0.818536 0 2.012477 0 0 -0.613189 -0.785207 0 2.068732 0
|
| 100 |
+
O O52 1 0.77115171 0.45704634 0.04885749 1 0 -0.903147 0 1.80776 0 0 -0.86184 0 1.976483 0 0 -0.87873 0 1.945152 0 0 -0.718294 -0.849589 0 1.998867 0
|
| 101 |
+
O O53 1 0.22884686 0.54294660 0.95113559 1 0 -0.903264 0 1.807618 0 0 -0.861905 0 1.976362 0 0 -0.878794 0 1.945031 0 0 -0.718358 -0.849656 0 1.998749 0
|
qmof_database/relaxed_structures/qmof-9df2e53.cif
ADDED
|
@@ -0,0 +1,179 @@
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_UH13C6SNO11
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.16596892
|
| 5 |
+
_cell_length_b 12.21542189
|
| 6 |
+
_cell_length_c 14.41865889
|
| 7 |
+
_cell_angle_alpha 90.00094876
|
| 8 |
+
_cell_angle_beta 101.49124259
|
| 9 |
+
_cell_angle_gamma 90.00043551
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural UH13C6SNO11
|
| 12 |
+
_chemical_formula_sum 'U4 H52 C24 S4 N4 O44'
|
| 13 |
+
_cell_volume 1409.44219106
|
| 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 |
+
U U0 1 0.75628532 0.35778678 0.36235755 1 0 2.55706 0 4.082886 0 0 2.621618 0 4.729268 0 0 2.723897 0 4.695306 0 0 2.178981 2.547296 0 4.756057 0
|
| 49 |
+
U U1 1 0.74371898 0.85779021 0.13764258 1 0 2.557319 0 4.08269 0 0 2.621753 0 4.729187 0 0 2.724028 0 4.695274 0 0 2.179115 2.547383 0 4.756039 0
|
| 50 |
+
U U2 1 0.24371176 0.64221552 0.63764196 1 0 2.557157 0 4.082778 0 0 2.621716 0 4.729119 0 0 2.724028 0 4.695101 0 0 2.179046 2.547437 0 4.755842 0
|
| 51 |
+
U U3 1 0.25628560 0.14220799 0.86235773 1 0 2.557086 0 4.082918 0 0 2.621696 0 4.729214 0 0 2.723961 0 4.695283 0 0 2.179062 2.547417 0 4.755931 0
|
| 52 |
+
H H4 1 0.02243193 0.38966604 0.54050891 1 0 0.456408 0 0.833503 0 0 0.428097 0 0.893181 0 0 0.440521 0 0.87503 0 0 0.310702 0.419273 0 0.906029 0
|
| 53 |
+
H H5 1 0.47756090 0.88966874 0.95949312 1 0 0.456372 0 0.833564 0 0 0.428011 0 0.893317 0 0 0.440438 0 0.875163 0 0 0.310652 0.419186 0 0.906168 0
|
| 54 |
+
H H6 1 0.97756768 0.61033298 0.45949227 1 0 0.456439 0 0.833456 0 0 0.428119 0 0.893148 0 0 0.440545 0 0.874995 0 0 0.310722 0.419295 0 0.905998 0
|
| 55 |
+
H H7 1 0.52243993 0.11032864 0.04050679 1 0 0.456364 0 0.833568 0 0 0.428034 0 0.893276 0 0 0.440458 0 0.875126 0 0 0.310639 0.419209 0 0.906126 0
|
| 56 |
+
H H8 1 0.13363351 0.37387564 0.45811850 1 0 0.437133 0 0.865671 0 0 0.410209 0 0.923055 0 0 0.422956 0 0.904823 0 0 0.299736 0.401185 0 0.935894 0
|
| 57 |
+
H H9 1 0.36636321 0.87387291 0.04188220 1 0 0.437105 0 0.865709 0 0 0.410195 0 0.923065 0 0 0.422941 0 0.904833 0 0 0.299723 0.401172 0 0.935904 0
|
| 58 |
+
H H10 1 0.86636609 0.62612665 0.54188197 1 0 0.437096 0 0.865726 0 0 0.410171 0 0.923111 0 0 0.422918 0 0.904878 0 0 0.299716 0.401148 0 0.935951 0
|
| 59 |
+
H H11 1 0.63364131 0.12612365 0.95811533 1 0 0.437146 0 0.865647 0 0 0.410237 0 0.923016 0 0 0.422985 0 0.904782 0 0 0.299689 0.401214 0 0.935856 0
|
| 60 |
+
H H12 1 0.49394837 0.36851980 0.16527732 1 0 0.459682 0 0.82234 0 0 0.432576 0 0.878572 0 0 0.444549 0 0.860909 0 0 0.312343 0.423947 0 0.891301 0
|
| 61 |
+
H H13 1 0.00605198 0.86852752 0.33472230 1 0 0.459602 0 0.822462 0 0 0.432489 0 0.878706 0 0 0.444464 0 0.861041 0 0 0.312315 0.423859 0 0.891437 0
|
| 62 |
+
H H14 1 0.50604633 0.63148331 0.83472680 1 0 0.459624 0 0.822423 0 0 0.432507 0 0.878678 0 0 0.444481 0 0.861012 0 0 0.312326 0.423879 0 0.891405 0
|
| 63 |
+
H H15 1 0.99394882 0.13147805 0.66527622 1 0 0.459659 0 0.822374 0 0 0.432554 0 0.878607 0 0 0.444526 0 0.860945 0 0 0.312334 0.423928 0 0.891333 0
|
| 64 |
+
H H16 1 0.66908028 0.41008308 0.14512908 1 0 0.444947 0 0.800653 0 0 0.438128 0 0.834772 0 0 0.446867 0 0.822415 0 0 0.343654 0.431782 0 0.843798 0
|
| 65 |
+
H H17 1 0.83092745 0.91009037 0.35487354 1 0 0.444894 0 0.800738 0 0 0.438072 0 0.83485 0 0 0.446812 0 0.822495 0 0 0.343641 0.431726 0 0.843877 0
|
| 66 |
+
H H18 1 0.33092065 0.58991839 0.85487500 1 0 0.44486 0 0.80075 0 0 0.438047 0 0.834873 0 0 0.446784 0 0.822524 0 0 0.343621 0.431704 0 0.843896 0
|
| 67 |
+
H H19 1 0.16906957 0.08991029 0.64512319 1 0 0.444883 0 0.800765 0 0 0.438068 0 0.834857 0 0 0.446805 0 0.822505 0 0 0.343635 0.431724 0 0.843881 0
|
| 68 |
+
H H20 1 0.83519457 0.29856699 0.72281419 1 0 0.276744 0 0.884295 0 0 0.256293 0 0.948718 0 0 0.264947 0 0.941928 0 0 0.32068 0.250003 0 0.95382 0
|
| 69 |
+
H H21 1 0.66480448 0.79855801 0.77718259 1 0 0.276685 0 0.884257 0 0 0.256242 0 0.948678 0 0 0.264892 0 0.941886 0 0 0.320642 0.249952 0 0.953778 0
|
| 70 |
+
H H22 1 0.16480243 0.70143448 0.27718185 1 0 0.276755 0 0.884262 0 0 0.256306 0 0.948681 0 0 0.264959 0 0.94189 0 0 0.320673 0.250014 0 0.953783 0
|
| 71 |
+
H H23 1 0.33519507 0.20144428 0.22281580 1 0 0.276799 0 0.884217 0 0 0.256337 0 0.948658 0 0 0.264995 0 0.941856 0 0 0.320675 0.250042 0 0.953763 0
|
| 72 |
+
H H24 1 0.96581259 0.42094672 0.85712320 1 0 0.148575 0 0.912975 0 0 0.158603 0 0.971015 0 0 0.161847 0 0.96883 0 0 0.132749 0.156231 0 0.972727 0
|
| 73 |
+
H H25 1 0.53419607 0.92094101 0.64287703 1 0 0.1486 0 0.913118 0 0 0.158625 0 0.971112 0 0 0.161873 0 0.968921 0 0 0.132758 0.156251 0 0.972825 0
|
| 74 |
+
H H26 1 0.03418951 0.57904902 0.14287754 1 0 0.148593 0 0.913045 0 0 0.158653 0 0.971042 0 0 0.161897 0 0.968854 0 0 0.132758 0.156281 0 0.972754 0
|
| 75 |
+
H H27 1 0.46580719 0.07906210 0.35711967 1 0 0.148562 0 0.913163 0 0 0.158561 0 0.971182 0 0 0.161805 0 0.968999 0 0 0.132704 0.15619 0 0.972897 0
|
| 76 |
+
H H28 1 0.80883928 0.51565643 0.80526013 1 0 0.134841 0 0.943596 0 0 0.142769 0 1.00475 0 0 0.146002 0 1.003 0 0 0.120629 0.140406 0 1.006124 0
|
| 77 |
+
H H29 1 0.69116398 0.01565267 0.69474626 1 0 0.134848 0 0.943531 0 0 0.14274 0 1.004699 0 0 0.145971 0 1.002953 0 0 0.120632 0.140373 0 1.006074 0
|
| 78 |
+
H H30 1 0.19116288 0.48434013 0.19474339 1 0 0.134824 0 0.943572 0 0 0.142749 0 1.004737 0 0 0.14598 0 1.002992 0 0 0.120626 0.140384 0 1.006113 0
|
| 79 |
+
H H31 1 0.30883811 0.98435044 0.30525448 1 0 0.134873 0 0.943494 0 0 0.142767 0 1.004649 0 0 0.145997 0 1.002902 0 0 0.120652 0.140403 0 1.006026 0
|
| 80 |
+
H H32 1 0.65872508 0.44474323 0.63770698 1 0 0.112965 0 0.92056 0 0 0.122725 0 0.98272 0 0 0.124898 0 0.981818 0 0 0.128183 0.12106 0 0.983571 0
|
| 81 |
+
H H33 1 0.84127407 0.94474253 0.86229605 1 0 0.113007 0 0.920442 0 0 0.122752 0 0.982615 0 0 0.124934 0 0.981721 0 0 0.128163 0.121085 0 0.983465 0
|
| 82 |
+
H H34 1 0.34127205 0.55525660 0.36229463 1 0 0.112949 0 0.920515 0 0 0.122694 0 0.982679 0 0 0.124878 0 0.981785 0 0 0.128155 0.121024 0 0.983529 0
|
| 83 |
+
H H35 1 0.15871935 0.05525812 0.13770655 1 0 0.112901 0 0.920481 0 0 0.122633 0 0.982649 0 0 0.124814 0 0.981761 0 0 0.128141 0.120968 0 0.983498 0
|
| 84 |
+
H H36 1 0.53363806 0.43204916 0.72525872 1 0 0.109646 0 0.908075 0 0 0.121617 0 0.967512 0 0 0.122759 0 0.966843 0 0 0.128796 0.120845 0 0.968054 0
|
| 85 |
+
H H37 1 0.96636959 0.93204657 0.77474364 1 0 0.109663 0 0.908075 0 0 0.121635 0 0.967481 0 0 0.122787 0 0.966827 0 0 0.128807 0.120866 0 0.968018 0
|
| 86 |
+
H H38 1 0.46636154 0.56795149 0.27474176 1 0 0.109657 0 0.908067 0 0 0.121617 0 0.967497 0 0 0.122768 0 0.966836 0 0 0.128803 0.120846 0 0.96803 0
|
| 87 |
+
H H39 1 0.03362629 0.06795736 0.22525783 1 0 0.109647 0 0.908087 0 0 0.121614 0 0.967465 0 0 0.122761 0 0.966814 0 0 0.128805 0.120846 0 0.967996 0
|
| 88 |
+
H H40 1 0.41786275 0.32869695 0.58013410 1 0 0.168976 0 0.925302 0 0 0.181794 0 0.975838 0 0 0.185123 0 0.974417 0 0 0.126946 0.179495 0 0.976901 0
|
| 89 |
+
H H41 1 0.08213282 0.82869771 0.91986874 1 0 0.168966 0 0.925335 0 0 0.181808 0 0.975871 0 0 0.185138 0 0.974445 0 0 0.12692 0.179509 0 0.976936 0
|
| 90 |
+
H H42 1 0.58213559 0.67130452 0.41986555 1 0 0.16898 0 0.925343 0 0 0.181792 0 0.975878 0 0 0.185124 0 0.974452 0 0 0.126937 0.179492 0 0.976945 0
|
| 91 |
+
H H43 1 0.91786798 0.17130458 0.08012978 1 0 0.168969 0 0.925319 0 0 0.181787 0 0.975877 0 0 0.185116 0 0.974456 0 0 0.126912 0.179489 0 0.976942 0
|
| 92 |
+
H H44 1 0.46743434 0.23615190 0.67751890 1 0 0.136027 0 0.948957 0 0 0.142992 0 1.016593 0 0 0.146386 0 1.014333 0 0 0.115827 0.140591 0 1.018288 0
|
| 93 |
+
H H45 1 0.03256345 0.73614969 0.82248495 1 0 0.135997 0 0.948977 0 0 0.14298 0 1.016608 0 0 0.146374 0 1.014349 0 0 0.115828 0.140591 0 1.018292 0
|
| 94 |
+
H H46 1 0.53256028 0.76385039 0.32248175 1 0 0.136065 0 0.94897 0 0 0.142995 0 1.01663 0 0 0.14639 0 1.014371 0 0 0.115844 0.140604 0 1.018315 0
|
| 95 |
+
H H47 1 0.96743487 0.26385261 0.17751401 1 0 0.136025 0 0.948931 0 0 0.142973 0 1.016598 0 0 0.146368 0 1.014337 0 0 0.115821 0.140581 0 1.018285 0
|
| 96 |
+
H H48 1 0.59486302 0.25427082 0.81447148 1 0 0.123575 0 0.965075 0 0 0.131891 0 1.03285 0 0 0.13409 0 1.031762 0 0 0.128728 0.130454 0 1.03363 0
|
| 97 |
+
H H49 1 0.90514535 0.75427027 0.68552913 1 0 0.123545 0 0.964988 0 0 0.131803 0 1.032826 0 0 0.134001 0 1.031744 0 0 0.128699 0.130369 0 1.033607 0
|
| 98 |
+
H H50 1 0.40513648 0.74572329 0.18552483 1 0 0.123551 0 0.965095 0 0 0.131832 0 1.032888 0 0 0.134029 0 1.031808 0 0 0.128722 0.130393 0 1.033673 0
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| 110 |
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| 114 |
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| 115 |
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|
| 116 |
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|
| 117 |
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| 118 |
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| 120 |
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|
| 121 |
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|
| 122 |
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|
| 123 |
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| 124 |
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| 125 |
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| 126 |
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| 128 |
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| 131 |
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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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| 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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| 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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O O117 1 0.68289863 0.72527761 0.17665348 1 0 -0.724302 0 1.496158 0 0 -0.737145 0 1.767405 0 0 -0.756681 0 1.753547 0 0 -0.768187 -0.725721 0 1.778262 0
|
| 166 |
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O O118 1 0.18291367 0.77472611 0.67665710 1 0 -0.724187 0 1.496277 0 0 -0.737043 0 1.767505 0 0 -0.756584 0 1.753643 0 0 -0.768167 -0.725643 0 1.778346 0
|
| 167 |
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O O119 1 0.31710350 0.27472059 0.82334865 1 0 -0.724208 0 1.496254 0 0 -0.73712 0 1.767519 0 0 -0.756649 0 1.753658 0 0 -0.768153 -0.725715 0 1.778356 0
|
| 168 |
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O O120 1 0.69967634 0.49164973 0.39800046 1 0 -0.687535 0 1.578913 0 0 -0.697757 0 1.871012 0 0 -0.718043 0 1.85843 0 0 -0.755847 -0.685926 0 1.880933 0
|
| 169 |
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O O121 1 0.80033164 0.99165275 0.10200820 1 0 -0.687629 0 1.578921 0 0 -0.697816 0 1.871019 0 0 -0.718107 0 1.858443 0 0 -0.755905 -0.685975 0 1.880945 0
|
| 170 |
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O O122 1 0.30032204 0.50834765 0.60200127 1 0 -0.687647 0 1.578854 0 0 -0.697864 0 1.870923 0 0 -0.718159 0 1.858338 0 0 -0.755867 -0.686045 0 1.880834 0
|
| 171 |
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O O123 1 0.19967042 0.00834545 0.89799115 1 0 -0.687551 0 1.578912 0 0 -0.697801 0 1.871002 0 0 -0.718093 0 1.858429 0 0 -0.755903 -0.685978 0 1.880909 0
|
| 172 |
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O O124 1 0.97608271 0.19831727 0.83211091 1 0 -0.688979 0 2.101727 0 0 -0.676443 0 2.392417 0 0 -0.711593 0 2.387018 0 0 -0.387295 -0.650474 0 2.394744 0
|
| 173 |
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O O125 1 0.52392216 0.69830873 0.66788645 1 0 -0.688845 0 2.101656 0 0 -0.676388 0 2.392328 0 0 -0.711541 0 2.386926 0 0 -0.387242 -0.650417 0 2.394653 0
|
| 174 |
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O O126 1 0.02391812 0.80168011 0.16788900 1 0 -0.688969 0 2.101729 0 0 -0.676445 0 2.392381 0 0 -0.711601 0 2.386988 0 0 -0.387274 -0.650461 0 2.394709 0
|
| 175 |
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O O127 1 0.47607871 0.30168947 0.33211485 1 0 -0.688879 0 2.101717 0 0 -0.676412 0 2.392405 0 0 -0.711565 0 2.38701 0 0 -0.387232 -0.650428 0 2.394728 0
|
| 176 |
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O O128 1 0.77730925 0.16382651 0.63784093 1 0 -0.684443 0 1.972817 0 0 -0.624856 0 2.207448 0 0 -0.647991 0 2.191966 0 0 -0.329888 -0.608274 0 2.217733 0
|
| 177 |
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O O129 1 0.72268516 0.66382111 0.86216038 1 0 -0.684493 0 1.972753 0 0 -0.624903 0 2.207382 0 0 -0.648038 0 2.191895 0 0 -0.329896 -0.608323 0 2.217667 0
|
| 178 |
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O O130 1 0.22268915 0.83617497 0.36216150 1 0 -0.684452 0 1.972741 0 0 -0.62486 0 2.207367 0 0 -0.647994 0 2.191882 0 0 -0.329877 -0.608282 0 2.217652 0
|
| 179 |
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O O131 1 0.27731694 0.33617545 0.13784036 1 0 -0.684516 0 1.972811 0 0 -0.624921 0 2.207441 0 0 -0.648058 0 2.191956 0 0 -0.329891 -0.608337 0 2.217724 0
|
qmof_database/relaxed_structures/qmof-a7901c6.cif
ADDED
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_KH11C9N16O5
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.97048254
|
| 5 |
+
_cell_length_b 9.73810323
|
| 6 |
+
_cell_length_c 12.45202275
|
| 7 |
+
_cell_angle_alpha 84.09125270
|
| 8 |
+
_cell_angle_beta 86.35537135
|
| 9 |
+
_cell_angle_gamma 69.67102243
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural KH11C9N16O5
|
| 12 |
+
_chemical_formula_sum 'K2 H22 C18 N32 O10'
|
| 13 |
+
_cell_volume 901.07812037
|
| 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 |
+
K K0 1 0.41364330 0.52178349 0.33152792 1 0 0.911923 0 0.455861 0 0 0.856833 0 0.646313 0 0 0.871432 0 0.624522 0 0 0.768295 0.845902 0 0.66199 0
|
| 49 |
+
K K1 1 0.58635719 0.47821715 0.66847344 1 0 0.911935 0 0.455843 0 0 0.856847 0 0.646302 0 0 0.871442 0 0.624514 0 0 0.768303 0.845916 0 0.66198 0
|
| 50 |
+
H H2 1 0.69385816 0.82451396 0.58238454 1 0 0.129869 0 0.936145 0 0 0.13778 0 0.998843 0 0 0.140498 0 0.995587 0 0 0.154057 0.135742 0 1.00125 0
|
| 51 |
+
H H3 1 0.30614108 0.17548669 0.41761527 1 0 0.129876 0 0.936197 0 0 0.137786 0 0.998899 0 0 0.140502 0 0.995642 0 0 0.154076 0.135749 0 1.001306 0
|
| 52 |
+
H H4 1 0.19102158 0.92579266 0.29372447 1 0 0.133904 0 0.984886 0 0 0.135461 0 1.053024 0 0 0.140117 0 1.047852 0 0 0.144291 0.132077 0 1.056708 0
|
| 53 |
+
H H5 1 0.80897766 0.07420798 0.70627614 1 0 0.133872 0 0.984935 0 0 0.135459 0 1.053037 0 0 0.140115 0 1.047867 0 0 0.14429 0.132076 0 1.056721 0
|
| 54 |
+
H H6 1 0.66666804 0.01956280 0.08086953 1 0 0.110687 0 0.992983 0 0 0.105523 0 1.078883 0 0 0.110669 0 1.072535 0 0 0.131469 0.101766 0 1.083461 0
|
| 55 |
+
H H7 1 0.33332995 0.98043785 0.91913032 1 0 0.110677 0 0.993029 0 0 0.105519 0 1.078918 0 0 0.110663 0 1.072572 0 0 0.131457 0.101764 0 1.083496 0
|
| 56 |
+
H H8 1 0.79061751 0.73830137 0.87276171 1 0 0.122251 0 0.957125 0 0 0.115338 0 1.044524 0 0 0.119823 0 1.038437 0 0 0.140299 0.112065 0 1.048859 0
|
| 57 |
+
H H9 1 0.20938173 0.26169928 0.12723889 1 0 0.122213 0 0.957142 0 0 0.115342 0 1.044504 0 0 0.119829 0 1.038415 0 0 0.14029 0.11207 0 1.048837 0
|
| 58 |
+
H H10 1 0.51382219 0.92927662 0.40038623 1 0 0.063671 0 0.963236 0 0 0.076779 0 1.03987 0 0 0.077476 0 1.039327 0 0 0.083596 0.076193 0 1.040315 0
|
| 59 |
+
H H11 1 0.48618002 0.07072293 0.59961515 1 0 0.063687 0 0.963201 0 0 0.076791 0 1.039834 0 0 0.077483 0 1.039299 0 0 0.083605 0.076206 0 1.040278 0
|
| 60 |
+
H H12 1 0.60039431 0.73537637 0.43775639 1 0 0.056608 0 0.975597 0 0 0.071535 0 1.049108 0 0 0.073487 0 1.04743 0 0 0.085394 0.069982 0 1.050525 0
|
| 61 |
+
H H13 1 0.39960790 0.26462318 0.56224499 1 0 0.056625 0 0.975622 0 0 0.071551 0 1.049127 0 0 0.073504 0 1.047446 0 0 0.085403 0.069996 0 1.050544 0
|
| 62 |
+
H H14 1 0.36888040 0.83426302 0.45814979 1 0 0.065612 0 0.987681 0 0 0.07382 0 1.073213 0 0 0.074653 0 1.072513 0 0 0.088765 0.073168 0 1.073739 0
|
| 63 |
+
H H15 1 0.63112182 0.16573653 0.54185159 1 0 0.065597 0 0.987726 0 0 0.073812 0 1.073243 0 0 0.074639 0 1.072546 0 0 0.088752 0.073161 0 1.073768 0
|
| 64 |
+
H H16 1 0.35801183 0.70680055 0.06765787 1 0 0.329584 0 0.91337 0 0 0.299162 0 0.991089 0 0 0.309344 0 0.982059 0 0 0.319601 0.291941 0 0.997578 0
|
| 65 |
+
H H17 1 0.64198742 0.29320010 0.93234194 1 0 0.329569 0 0.913379 0 0 0.299153 0 0.991092 0 0 0.309334 0 0.982065 0 0 0.319611 0.291933 0 0.997579 0
|
| 66 |
+
H H18 1 0.78721519 0.30961519 0.18878227 1 0 0.329243 0 0.919992 0 0 0.300285 0 0.99572 0 0 0.31029 0 0.986791 0 0 0.321685 0.293303 0 1.001915 0
|
| 67 |
+
H H19 1 0.21278531 0.69038546 0.81121668 1 0 0.32924 0 0.920022 0 0 0.300282 0 0.995762 0 0 0.310287 0 0.986833 0 0 0.321684 0.293301 0 1.001957 0
|
| 68 |
+
H H20 1 0.07283317 0.43549021 0.70464503 1 0 0.300775 0 0.951857 0 0 0.262861 0 1.037012 0 0 0.274261 0 1.028263 0 0 0.304746 0.254883 0 1.043163 0
|
| 69 |
+
H H21 1 0.92716654 0.56450934 0.29535484 1 0 0.30076 0 0.951879 0 0 0.262862 0 1.037017 0 0 0.274256 0 1.02827 0 0 0.304747 0.254883 0 1.043165 0
|
| 70 |
+
H H22 1 0.54525806 0.80804545 0.24928282 1 0 0.336176 0 0.96262 0 0 0.301078 0 1.055775 0 0 0.312016 0 1.043806 0 0 0.282263 0.293435 0 1.064043 0
|
| 71 |
+
H H23 1 0.45474164 0.19195410 0.75071785 1 0 0.336162 0 0.962624 0 0 0.301061 0 1.055792 0 0 0.311999 0 1.043822 0 0 0.282252 0.293419 0 1.064059 0
|
| 72 |
+
C C24 1 0.11434461 0.59438038 0.57409476 1 0 0.604377 0 3.88047 0 0 0.531107 0 4.19156 0 0 0.563208 0 4.192081 0 0 0.326548 0.509534 0 4.190569 0
|
| 73 |
+
C C25 1 0.88565463 0.40562027 0.42590504 1 0 0.604407 0 3.880524 0 0 0.531162 0 4.191585 0 0 0.563256 0 4.192105 0 0 0.32656 0.509589 0 4.190595 0
|
| 74 |
+
C C26 1 0.82041039 0.73550136 0.59324778 1 0 0.127035 0 3.688394 0 0 0.060404 0 3.979504 0 0 0.073963 0 3.990221 0 0 0.155745 0.051423 0 3.972536 0
|
| 75 |
+
C C27 1 0.17959103 0.26449710 0.40675131 1 0 0.126987 0 3.688401 0 0 0.06036 0 3.979498 0 0 0.07392 0 3.990214 0 0 0.155717 0.051376 0 3.972529 0
|
| 76 |
+
C C28 1 0.76029909 0.14371505 0.30753807 1 0 0.598392 0 3.880126 0 0 0.524208 0 4.194291 0 0 0.556575 0 4.194673 0 0 0.329452 0.502653 0 4.193159 0
|
| 77 |
+
C C29 1 0.23970141 0.85628561 0.69246169 1 0 0.598357 0 3.880159 0 0 0.524198 0 4.194317 0 0 0.556564 0 4.194701 0 0 0.329436 0.502644 0 4.193185 0
|
| 78 |
+
C C30 1 0.05980387 0.01249893 0.28612404 1 0 0.112003 0 3.633658 0 0 0.045991 0 3.929907 0 0 0.059009 0 3.939968 0 0 0.143714 0.03748 0 3.922937 0
|
| 79 |
+
C C31 1 0.94019663 0.98750172 0.71387572 1 0 0.111996 0 3.633716 0 0 0.045969 0 3.929952 0 0 0.058987 0 3.940014 0 0 0.143706 0.037458 0 3.922985 0
|
| 80 |
+
C C32 1 0.03238582 0.74008455 0.15219275 1 0 0.559147 0 3.939389 0 0 0.493357 0 4.258155 0 0 0.521384 0 4.263269 0 0 0.296686 0.474673 0 4.253739 0
|
| 81 |
+
C C33 1 0.96761356 0.25991280 0.84780811 1 0 0.559199 0 3.939414 0 0 0.493409 0 4.258174 0 0 0.521436 0 4.263291 0 0 0.296724 0.474724 0 4.25376 0
|
| 82 |
+
C C34 1 0.76690907 0.91837624 0.11333608 1 0 0.108716 0 3.681147 0 0 0.045453 0 3.9646 0 0 0.057827 0 3.975857 0 0 0.131668 0.037408 0 3.956777 0
|
| 83 |
+
C C35 1 0.23309064 0.08162331 0.88666460 1 0 0.108702 0 3.681221 0 0 0.04544 0 3.96466 0 0 0.057814 0 3.975917 0 0 0.131675 0.037393 0 3.95684 0
|
| 84 |
+
C C36 1 0.63026525 0.57072032 0.07744426 1 0 0.621983 0 3.854003 0 0 0.544625 0 4.167459 0 0 0.576829 0 4.166809 0 0 0.33932 0.522846 0 4.167649 0
|
| 85 |
+
C C37 1 0.36973731 0.42928146 0.92255131 1 0 0.622054 0 3.853904 0 0 0.544665 0 4.167397 0 0 0.576867 0 4.16675 0 0 0.339332 0.522885 0 4.167594 0
|
| 86 |
+
C C38 1 0.70892040 0.70199347 0.93454661 1 0 0.143043 0 3.629163 0 0 0.07579 0 3.924644 0 0 0.090209 0 3.932892 0 0 0.163342 0.066448 0 3.918866 0
|
| 87 |
+
C C39 1 0.29108056 0.29800609 0.06545241 1 0 0.143067 0 3.629163 0 0 0.075776 0 3.924629 0 0 0.090195 0 3.932875 0 0 0.1634 0.066434 0 3.918847 0
|
| 88 |
+
C C40 1 0.48489597 0.82609421 0.40368482 1 0 -0.047772 0 3.723867 0 0 -0.138524 0 3.997249 0 0 -0.133175 0 4.001314 0 0 -0.173042 -0.141914 0 3.994419 0
|
| 89 |
+
C C41 1 0.51510578 0.17390644 0.59631650 1 0 -0.047768 0 3.723889 0 0 -0.13854 0 3.997311 0 0 -0.133186 0 4.001381 0 0 -0.173041 -0.141928 0 3.994478 0
|
| 90 |
+
N N42 1 0.02511810 0.53592927 0.65191389 1 0 -0.312733 0 3.321768 0 0 -0.2521 0 3.585808 0 0 -0.271128 0 3.595392 0 0 -0.279114 -0.239285 0 3.579291 0
|
| 91 |
+
N N43 1 0.97488241 0.46407139 0.34808426 1 0 -0.312798 0 3.321746 0 0 -0.252212 0 3.585836 0 0 -0.271222 0 3.595408 0 0 -0.279153 -0.239394 0 3.579308 0
|
| 92 |
+
N N44 1 0.84781439 0.62161627 0.66351537 1 0 -0.216033 0 2.989106 0 0 -0.206417 0 3.284823 0 0 -0.212098 0 3.296445 0 0 -0.283181 -0.202787 0 3.277387 0
|
| 93 |
+
N N45 1 0.15218783 0.37838329 0.33648360 1 0 -0.215999 0 2.989005 0 0 -0.206372 0 3.28472 0 0 -0.21206 0 3.296335 0 0 -0.28317 -0.202742 0 3.277282 0
|
| 94 |
+
N N46 1 0.97759779 0.72593076 0.53490140 1 0 -0.139882 0 3.514732 0 0 -0.057294 0 3.760565 0 0 -0.078825 0 3.781458 0 0 -0.121761 -0.042886 0 3.746419 0
|
| 95 |
+
N N47 1 0.02240272 0.27406990 0.46509755 1 0 -0.139756 0 3.514665 0 0 -0.057167 0 3.760465 0 0 -0.078698 0 3.78136 0 0 -0.121757 -0.042762 0 3.746318 0
|
| 96 |
+
N N48 1 0.01276577 0.81437843 0.45075042 1 0 -0.023504 0 2.927182 0 0 -0.034607 0 3.232673 0 0 -0.024319 0 3.234602 0 0 -0.031804 -0.042178 0 3.232289 0
|
| 97 |
+
N N49 1 0.98723473 0.18562223 0.54924853 1 0 -0.023594 0 2.927205 0 0 -0.03471 0 3.232716 0 0 -0.024424 0 3.234646 0 0 -0.031815 -0.042281 0 3.232332 0
|
| 98 |
+
N N50 1 0.87363763 0.92263519 0.42645306 1 0 -0.003995 0 2.967475 0 0 -0.010215 0 3.275357 0 0 -0.00066 0 3.278785 0 0 -0.025192 -0.017138 0 3.273806 0
|
| 99 |
+
N N51 1 0.12636161 0.07736546 0.57354675 1 0 -0.003958 0 2.967453 0 0 -0.010165 0 3.275327 0 0 -0.00061 0 3.278756 0 0 -0.02517 -0.017088 0 3.273777 0
|
| 100 |
+
N N52 1 0.90385853 0.01368131 0.34386813 1 0 -0.138001 0 3.510265 0 0 -0.059049 0 3.759934 0 0 -0.08134 0 3.78266 0 0 -0.119149 -0.044094 0 3.744465 0
|
| 101 |
+
N N53 1 0.09614196 0.98631934 0.65613243 1 0 -0.137957 0 3.510273 0 0 -0.059013 0 3.759943 0 0 -0.081302 0 3.782668 0 0 -0.119135 -0.044059 0 3.744476 0
|
| 102 |
+
N N54 1 0.84680912 0.20785377 0.23093233 1 0 -0.336635 0 3.352625 0 0 -0.279182 0 3.615408 0 0 -0.297581 0 3.624539 0 0 -0.289839 -0.266862 0 3.609099 0
|
| 103 |
+
N N55 1 0.15319013 0.79214688 0.76906748 1 0 -0.336609 0 3.352642 0 0 -0.279193 0 3.615456 0 0 -0.297593 0 3.624587 0 0 -0.289827 -0.266871 0 3.609144 0
|
| 104 |
+
N N56 1 0.02603546 0.12991986 0.21847721 1 0 -0.171955 0 2.948866 0 0 -0.165477 0 3.246406 0 0 -0.172919 0 3.260423 0 0 -0.215513 -0.160254 0 3.236825 0
|
| 105 |
+
N N57 1 0.97396551 0.87007969 0.78152262 1 0 -0.17196 0 2.948861 0 0 -0.165463 0 3.246412 0 0 -0.172906 0 3.260429 0 0 -0.215509 -0.16024 0 3.236831 0
|
| 106 |
+
N N58 1 0.89889783 0.70975216 0.21032757 1 0 -0.416699 0 3.004575 0 0 -0.381781 0 3.28955 0 0 -0.40056 0 3.303137 0 0 -0.261701 -0.368973 0 3.280178 0
|
| 107 |
+
N N59 1 0.10110062 0.29024738 0.78967395 1 0 -0.416748 0 3.004704 0 0 -0.381833 0 3.289692 0 0 -0.400614 0 3.30328 0 0 -0.261705 -0.369023 0 3.280323 0
|
| 108 |
+
N N60 1 0.73799327 0.82004126 0.18493225 1 0 -0.202285 0 3.11177 0 0 -0.160912 0 3.389353 0 0 -0.170628 0 3.405879 0 0 -0.218127 -0.154193 0 3.377978 0
|
| 109 |
+
N N61 1 0.26200518 0.17995829 0.81506767 1 0 -0.202238 0 3.111854 0 0 -0.160861 0 3.389434 0 0 -0.170576 0 3.40596 0 0 -0.218114 -0.154143 0 3.378061 0
|
| 110 |
+
N N62 1 0.94858877 0.87512576 0.08880073 1 0 -0.136249 0 3.552869 0 0 -0.052071 0 3.792054 0 0 -0.073222 0 3.815007 0 0 -0.127478 -0.037803 0 3.776296 0
|
| 111 |
+
N N63 1 0.05141093 0.12487379 0.91119994 1 0 -0.13629 0 3.55291 0 0 -0.052113 0 3.792098 0 0 -0.073263 0 3.81505 0 0 -0.127511 -0.037844 0 3.776341 0
|
| 112 |
+
N N64 1 0.04752009 0.93870399 0.02230280 1 0 -0.018263 0 2.962856 0 0 -0.023254 0 3.263021 0 0 -0.013203 0 3.264646 0 0 -0.037037 -0.030707 0 3.262932 0
|
| 113 |
+
N N65 1 0.95247916 0.06129666 0.97769781 1 0 -0.018181 0 2.962831 0 0 -0.023167 0 3.262985 0 0 -0.013117 0 3.264612 0 0 -0.036982 -0.030621 0 3.262896 0
|
| 114 |
+
N N66 1 0.48912087 0.68373113 0.03646283 1 0 -0.320419 0 3.34566 0 0 -0.261396 0 3.601705 0 0 -0.279701 0 3.611537 0 0 -0.278469 -0.24925 0 3.595205 0
|
| 115 |
+
N N67 1 0.51087884 0.31626843 0.96353624 1 0 -0.320447 0 3.345579 0 0 -0.261428 0 3.60165 0 0 -0.279733 0 3.611483 0 0 -0.278522 -0.249283 0 3.595147 0
|
| 116 |
+
N N68 1 0.53626204 0.76342490 0.94984408 1 0 -0.159915 0 2.932166 0 0 -0.145171 0 3.212087 0 0 -0.153072 0 3.22567 0 0 -0.200307 -0.139776 0 3.202764 0
|
| 117 |
+
N N69 1 0.46373846 0.23657575 0.05015568 1 0 -0.159889 0 2.932179 0 0 -0.145137 0 3.212106 0 0 -0.15304 0 3.22569 0 0 -0.200316 -0.139741 0 3.202781 0
|
| 118 |
+
N N70 1 0.77462650 0.58244760 0.01039471 1 0 -0.132415 0 3.526079 0 0 -0.050866 0 3.768873 0 0 -0.072268 0 3.790058 0 0 -0.114257 -0.03659 0 3.754587 0
|
| 119 |
+
N N71 1 0.22537321 0.41755195 0.98960516 1 0 -0.132375 0 3.526021 0 0 -0.050824 0 3.768843 0 0 -0.072226 0 3.790027 0 0 -0.114236 -0.036548 0 3.754558 0
|
| 120 |
+
N N72 1 0.94138519 0.48507730 0.03040236 1 0 0.006226 0 2.933291 0 0 -0.002896 0 3.235775 0 0 0.007042 0 3.237879 0 0 -0.023373 -0.009955 0 3.235054 0
|
| 121 |
+
N N73 1 0.05861452 0.51492226 0.96959751 1 0 0.006171 0 2.933373 0 0 -0.002928 0 3.235833 0 0 0.007011 0 3.237937 0 0 -0.023381 -0.009989 0 3.235113 0
|
| 122 |
+
O O74 1 0.27321209 0.54953462 0.54253354 1 0 -0.633413 0 1.956118 0 0 -0.594715 0 2.195105 0 0 -0.617418 0 2.18807 0 0 -0.395529 -0.578682 0 2.199551 0
|
| 123 |
+
O O75 1 0.72678887 0.45046494 0.45746548 1 0 -0.633411 0 1.956163 0 0 -0.594722 0 2.195144 0 0 -0.617426 0 2.188112 0 0 -0.395491 -0.57869 0 2.19959 0
|
| 124 |
+
O O76 1 0.60298245 0.18419584 0.33949479 1 0 -0.563308 0 1.932937 0 0 -0.525024 0 2.162371 0 0 -0.548023 0 2.156879 0 0 -0.306075 -0.508568 0 2.165223 0
|
| 125 |
+
O O77 1 0.39701805 0.81580481 0.66050577 1 0 -0.563305 0 1.932948 0 0 -0.525017 0 2.162357 0 0 -0.548019 0 2.156872 0 0 -0.306074 -0.508561 0 2.165209 0
|
| 126 |
+
O O78 1 0.19753279 0.66928523 0.15054887 1 0 -0.634237 0 2.007738 0 0 -0.597057 0 2.257579 0 0 -0.620978 0 2.251351 0 0 -0.362234 -0.579746 0 2.260913 0
|
| 127 |
+
O O79 1 0.80246691 0.33071432 0.84945261 1 0 -0.634248 0 2.00774 0 0 -0.597081 0 2.257606 0 0 -0.62099 0 2.251352 0 0 -0.362245 -0.57977 0 2.260939 0
|
| 128 |
+
O O80 1 0.63579259 0.47836991 0.15505882 1 0 -0.604478 0 2.009913 0 0 -0.565332 0 2.257088 0 0 -0.587898 0 2.248079 0 0 -0.363563 -0.549366 0 2.262705 0
|
| 129 |
+
O O81 1 0.36420804 0.52162745 0.84494038 1 0 -0.604511 0 2.010066 0 0 -0.565355 0 2.257265 0 0 -0.587919 0 2.248259 0 0 -0.363561 -0.549389 0 2.262886 0
|
| 130 |
+
O O82 1 0.44555748 0.79734451 0.29949447 1 0 -0.55908 0 2.14341 0 0 -0.494104 0 2.379983 0 0 -0.511146 0 2.369268 0 0 -0.484252 -0.481971 0 2.38697 0
|
| 131 |
+
O O83 1 0.55444302 0.20265614 0.70050609 1 0 -0.559061 0 2.143388 0 0 -0.49409 0 2.379963 0 0 -0.511131 0 2.369245 0 0 -0.484245 -0.481957 0 2.386948 0
|
qmof_database/relaxed_structures/qmof-a83c999.cif
ADDED
|
@@ -0,0 +1,183 @@
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|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_Cd2H8C13N2O9
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.93763567
|
| 5 |
+
_cell_length_b 10.71826467
|
| 6 |
+
_cell_length_c 15.85868201
|
| 7 |
+
_cell_angle_alpha 89.99999746
|
| 8 |
+
_cell_angle_beta 90.00000638
|
| 9 |
+
_cell_angle_gamma 97.92172403
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural Cd2H8C13N2O9
|
| 12 |
+
_chemical_formula_sum 'Cd8 H32 C52 N8 O36'
|
| 13 |
+
_cell_volume 1504.70014725
|
| 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 0.02554775 0.25715811 0.89318078 1 0 1.250202 0 1.625567 0 0 1.067213 0 2.076663 0 0 1.120995 0 2.022519 0 0 0.802454 1.027492 0 2.114718 0
|
| 49 |
+
Cd Cd1 1 0.47445105 0.24284132 0.39318212 1 0 1.250175 0 1.625572 0 0 1.067199 0 2.076671 0 0 1.120983 0 2.022525 0 0 0.802448 1.027475 0 2.114725 0
|
| 50 |
+
Cd Cd2 1 0.97445209 0.74284174 0.10681785 1 0 1.250165 0 1.625584 0 0 1.067189 0 2.076669 0 0 1.120969 0 2.022528 0 0 0.802451 1.027469 0 2.114724 0
|
| 51 |
+
Cd Cd3 1 0.52554878 0.75715853 0.60681777 1 0 1.250168 0 1.625589 0 0 1.067183 0 2.076689 0 0 1.120966 0 2.022544 0 0 0.802453 1.027462 0 2.114735 0
|
| 52 |
+
Cd Cd4 1 0.27020265 0.49480759 0.03150325 1 0 1.248793 0 1.586161 0 0 1.06568 0 2.028554 0 0 1.124234 0 1.97174 0 0 0.794639 1.022855 0 2.067997 0
|
| 53 |
+
Cd Cd5 1 0.22979817 0.00519092 0.53150445 1 0 1.248764 0 1.586195 0 0 1.065639 0 2.028626 0 0 1.124194 0 1.971813 0 0 0.794627 1.022817 0 2.068076 0
|
| 54 |
+
Cd Cd6 1 0.72979592 0.50519131 0.96849664 1 0 1.248797 0 1.586164 0 0 1.065662 0 2.028569 0 0 1.124217 0 1.971754 0 0 0.794643 1.022836 0 2.06801 0
|
| 55 |
+
Cd Cd7 1 0.77020137 0.99480704 0.46849670 1 0 1.24876 0 1.586227 0 0 1.065639 0 2.028644 0 0 1.124196 0 1.971828 0 0 0.794631 1.022817 0 2.068089 0
|
| 56 |
+
H H8 1 0.00154872 0.19489947 0.66597022 1 0 0.104114 0 0.91669 0 0 0.114829 0 0.975266 0 0 0.117615 0 0.971708 0 0 0.136875 0.112705 0 0.977888 0
|
| 57 |
+
H H9 1 0.49845594 0.30510188 0.16597156 1 0 0.104101 0 0.916821 0 0 0.114835 0 0.975379 0 0 0.117619 0 0.971826 0 0 0.136899 0.112714 0 0.977991 0
|
| 58 |
+
H H10 1 0.99845321 0.80509945 0.33402967 1 0 0.104133 0 0.916773 0 0 0.114877 0 0.975312 0 0 0.117663 0 0.971754 0 0 0.136899 0.112727 0 0.977959 0
|
| 59 |
+
H H11 1 0.50154263 0.69489702 0.83402959 1 0 0.104098 0 0.9168 0 0 0.114831 0 0.975363 0 0 0.117615 0 0.97181 0 0 0.136899 0.112713 0 0.977976 0
|
| 60 |
+
H H12 1 0.12892492 0.17627300 0.10769369 1 0 0.106521 0 0.944749 0 0 0.118013 0 1.00259 0 0 0.121404 0 1.000519 0 0 0.105992 0.115531 0 1.004306 0
|
| 61 |
+
H H13 1 0.37107733 0.32372740 0.60769237 1 0 0.106517 0 0.944785 0 0 0.118054 0 1.002578 0 0 0.121443 0 1.000509 0 0 0.106034 0.115573 0 1.004293 0
|
| 62 |
+
H H14 1 0.87107745 0.82372875 0.89230620 1 0 0.106511 0 0.944753 0 0 0.118 0 1.002601 0 0 0.12139 0 1.000532 0 0 0.105982 0.115517 0 1.004317 0
|
| 63 |
+
H H15 1 0.62892265 0.67627339 0.39230689 1 0 0.106515 0 0.944764 0 0 0.118049 0 1.002557 0 0 0.12144 0 1.000487 0 0 0.106028 0.115565 0 1.004271 0
|
| 64 |
+
H H16 1 0.88183392 0.29754902 0.37009635 1 0 0.105199 0 0.967373 0 0 0.115566 0 1.02932 0 0 0.118939 0 1.027134 0 0 0.103136 0.113007 0 1.031151 0
|
| 65 |
+
H H17 1 0.61816331 0.20245258 0.87009628 1 0 0.105194 0 0.967318 0 0 0.115557 0 1.029273 0 0 0.11893 0 1.027088 0 0 0.103128 0.113002 0 1.031096 0
|
| 66 |
+
H H18 1 0.11816562 0.70244894 0.62990354 1 0 0.10518 0 0.967351 0 0 0.11555 0 1.029293 0 0 0.118924 0 1.027106 0 0 0.103122 0.112991 0 1.031126 0
|
| 67 |
+
H H19 1 0.38183346 0.79754914 0.12990361 1 0 0.105157 0 0.967381 0 0 0.115524 0 1.029331 0 0 0.118896 0 1.027148 0 0 0.103119 0.112976 0 1.031149 0
|
| 68 |
+
H H20 1 0.20489279 0.09580917 0.24690703 1 0 0.10476 0 0.934045 0 0 0.115322 0 0.994734 0 0 0.118806 0 0.992208 0 0 0.107022 0.112902 0 0.996479 0
|
| 69 |
+
H H21 1 0.29510695 0.40418933 0.74690570 1 0 0.104761 0 0.934072 0 0 0.115343 0 0.994753 0 0 0.118827 0 0.992226 0 0 0.10702 0.112921 0 0.996497 0
|
| 70 |
+
H H22 1 0.79510928 0.90419069 0.75309160 1 0 0.104746 0 0.93409 0 0 0.115332 0 0.99475 0 0 0.118815 0 0.992225 0 0 0.107041 0.112911 0 0.996498 0
|
| 71 |
+
H H23 1 0.70489192 0.59581146 0.25309292 1 0 0.104761 0 0.934061 0 0 0.115347 0 0.994722 0 0 0.118831 0 0.992196 0 0 0.107037 0.112924 0 0.996466 0
|
| 72 |
+
H H24 1 0.80190584 0.37307393 0.23080419 1 0 0.106674 0 0.932019 0 0 0.117431 0 0.991809 0 0 0.120699 0 0.989991 0 0 0.10756 0.11523 0 0.992833 0
|
| 73 |
+
H H25 1 0.69809569 0.12692676 0.73080476 1 0 0.10666 0 0.932025 0 0 0.117409 0 0.991828 0 0 0.120677 0 0.990009 0 0 0.107547 0.115208 0 0.992858 0
|
| 74 |
+
H H26 1 0.19809624 0.62692593 0.76919633 1 0 0.10672 0 0.932014 0 0 0.117474 0 0.991807 0 0 0.120743 0 0.989987 0 0 0.107572 0.115271 0 0.992834 0
|
| 75 |
+
H H27 1 0.30190317 0.87307403 0.26919576 1 0 0.106723 0 0.932043 0 0 0.117504 0 0.991807 0 0 0.120773 0 0.989987 0 0 0.10758 0.115298 0 0.992841 0
|
| 76 |
+
H H28 1 0.74872343 0.14265351 0.98078644 1 0 0.435048 0 0.825655 0 0 0.408084 0 0.895878 0 0 0.417539 0 0.884723 0 0 0.311126 0.401374 0 0.903774 0
|
| 77 |
+
H H29 1 0.75127703 0.35734716 0.48078587 1 0 0.435031 0 0.825681 0 0 0.408071 0 0.895895 0 0 0.417525 0 0.884741 0 0 0.311148 0.401359 0 0.903796 0
|
| 78 |
+
H H30 1 0.25127559 0.85734822 0.01921534 1 0 0.435053 0 0.825607 0 0 0.40809 0 0.895833 0 0 0.417545 0 0.884678 0 0 0.311132 0.401381 0 0.903731 0
|
| 79 |
+
H H31 1 0.24872311 0.64265458 0.51921339 1 0 0.435049 0 0.825685 0 0 0.408083 0 0.895904 0 0 0.417537 0 0.88475 0 0 0.311097 0.401375 0 0.9038 0
|
| 80 |
+
H H32 1 0.37519674 0.92894635 0.84917965 1 0 0.396524 0 0.904605 0 0 0.365588 0 0.981583 0 0 0.378962 0 0.967152 0 0 0.297535 0.35624 0 0.990668 0
|
| 81 |
+
H H33 1 0.12480224 0.57105079 0.34917781 1 0 0.396474 0 0.904682 0 0 0.365585 0 0.981556 0 0 0.37896 0 0.967146 0 0 0.297545 0.356239 0 0.990643 0
|
| 82 |
+
H H34 1 0.62480392 0.07105162 0.15082214 1 0 0.396454 0 0.904716 0 0 0.365572 0 0.981589 0 0 0.378947 0 0.967169 0 0 0.297531 0.356226 0 0.990668 0
|
| 83 |
+
H H35 1 0.87519760 0.42894906 0.65082207 1 0 0.396413 0 0.904764 0 0 0.365551 0 0.98159 0 0 0.378925 0 0.967193 0 0 0.297535 0.356203 0 0.99068 0
|
| 84 |
+
H H36 1 0.83564249 0.03278343 0.96174767 1 0 0.428977 0 0.857756 0 0 0.398583 0 0.923854 0 0 0.409212 0 0.90838 0 0 0.297464 0.391026 0 0.934856 0
|
| 85 |
+
H H37 1 0.66435796 0.46721724 0.46174709 1 0 0.428964 0 0.857788 0 0 0.398574 0 0.92387 0 0 0.409202 0 0.908398 0 0 0.297487 0.391017 0 0.934871 0
|
| 86 |
+
H H38 1 0.16435637 0.96721736 0.03825285 1 0 0.428958 0 0.85776 0 0 0.398566 0 0.923874 0 0 0.409194 0 0.908403 0 0 0.297456 0.391009 0 0.934876 0
|
| 87 |
+
H H39 1 0.33564090 0.53278354 0.53825280 1 0 0.428978 0 0.857796 0 0 0.398583 0 0.923862 0 0 0.409212 0 0.90839 0 0 0.297457 0.391024 0 0.934867 0
|
| 88 |
+
C C40 1 0.19344471 0.06431569 0.80416582 1 0 -0.032497 0 3.831134 0 0 -0.035678 0 4.079807 0 0 -0.040028 0 4.105955 0 0 0.066975 -0.032866 0 4.062412 0
|
| 89 |
+
C C41 1 0.30655519 0.43568375 0.30416525 1 0 -0.032636 0 3.831195 0 0 -0.035836 0 4.079892 0 0 -0.040184 0 4.106046 0 0 0.066918 -0.033016 0 4.062483 0
|
| 90 |
+
C C42 1 0.80655498 0.93568321 0.19583533 1 0 -0.032639 0 3.831245 0 0 -0.035848 0 4.079926 0 0 -0.04019 0 4.106072 0 0 0.066904 -0.033031 0 4.062531 0
|
| 91 |
+
C C43 1 0.69344480 0.56431705 0.69583527 1 0 -0.032656 0 3.831235 0 0 -0.035837 0 4.07992 0 0 -0.040197 0 4.106081 0 0 0.066905 -0.033027 0 4.062527 0
|
| 92 |
+
C C44 1 0.07659978 0.14161870 0.70035202 1 0 0.269053 0 3.664623 0 0 0.207332 0 3.951405 0 0 0.221589 0 3.964762 0 0 0.14952 0.198239 0 3.941527 0
|
| 93 |
+
C C45 1 0.42340235 0.35838076 0.20035209 1 0 0.26913 0 3.66461 0 0 0.207387 0 3.951417 0 0 0.221645 0 3.964774 0 0 0.149526 0.198282 0 3.941539 0
|
| 94 |
+
C C46 1 0.92340215 0.85838022 0.29964787 1 0 0.269122 0 3.664594 0 0 0.207379 0 3.951379 0 0 0.221635 0 3.964737 0 0 0.149549 0.19831 0 3.941493 0
|
| 95 |
+
C C47 1 0.57659734 0.64161815 0.79964843 1 0 0.269132 0 3.664619 0 0 0.207384 0 3.951426 0 0 0.221643 0 3.964783 0 0 0.149534 0.198278 0 3.941552 0
|
| 96 |
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C C48 1 0.23002929 0.03879496 0.89196631 1 0 0.634714 0 3.86471 0 0 0.581627 0 4.165618 0 0 0.615519 0 4.158118 0 0 0.224691 0.558702 0 4.169941 0
|
| 97 |
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C C49 1 0.26996922 0.46120259 0.39196637 1 0 0.634961 0 3.864764 0 0 0.581864 0 4.165675 0 0 0.615757 0 4.158171 0 0 0.224763 0.558935 0 4.170005 0
|
| 98 |
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C C50 1 0.76997249 0.96120302 0.10803358 1 0 0.634939 0 3.864744 0 0 0.581904 0 4.165585 0 0 0.615783 0 4.158093 0 0 0.224807 0.558973 0 4.169921 0
|
| 99 |
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C C51 1 0.73003062 0.53879726 0.60803415 1 0 0.634951 0 3.864759 0 0 0.581854 0 4.165669 0 0 0.61575 0 4.158166 0 0 0.224772 0.55893 0 4.169998 0
|
| 100 |
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C C52 1 0.92459075 0.33132521 0.07717415 1 0 0.674336 0 3.881424 0 0 0.616686 0 4.181407 0 0 0.652721 0 4.172477 0 0 0.211807 0.591912 0 4.186735 0
|
| 101 |
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C C53 1 0.57541075 0.16867548 0.57717408 1 0 0.674355 0 3.881496 0 0 0.61672 0 4.181445 0 0 0.652755 0 4.172515 0 0 0.211824 0.591949 0 4.18677 0
|
| 102 |
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C C54 1 0.07540908 0.66867463 0.92282637 1 0 0.674181 0 3.881527 0 0 0.616547 0 4.181492 0 0 0.652582 0 4.172565 0 0 0.21176 0.591773 0 4.186819 0
|
| 103 |
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C C55 1 0.42458924 0.83132532 0.42282581 1 0 0.674267 0 3.881567 0 0 0.616609 0 4.181525 0 0 0.652644 0 4.172596 0 0 0.211773 0.591823 0 4.186864 0
|
| 104 |
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C C56 1 0.07397533 0.20047871 0.16559321 1 0 -0.068881 0 3.713074 0 0 -0.09315 0 3.967703 0 0 -0.094212 0 3.987774 0 0 -0.085783 -0.092497 0 3.954497 0
|
| 105 |
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C C57 1 0.42602694 0.29952169 0.66559126 1 0 -0.068751 0 3.712978 0 0 -0.093064 0 3.967631 0 0 -0.094126 0 3.987703 0 0 -0.085749 -0.092409 0 3.954418 0
|
| 106 |
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C C58 1 0.92602563 0.79952115 0.83440731 1 0 -0.068874 0 3.712983 0 0 -0.093151 0 3.967632 0 0 -0.094213 0 3.987702 0 0 -0.085778 -0.092494 0 3.954422 0
|
| 107 |
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C C59 1 0.57397417 0.70047911 0.33440674 1 0 -0.068845 0 3.713075 0 0 -0.093179 0 3.967712 0 0 -0.094242 0 3.987784 0 0 -0.085803 -0.092522 0 3.954495 0
|
| 108 |
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C C60 1 0.96112933 0.27927975 0.16102665 1 0 -0.066454 0 3.744419 0 0 -0.046871 0 3.986642 0 0 -0.053793 0 4.00899 0 0 -0.019953 -0.042271 0 3.971713 0
|
| 109 |
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C C61 1 0.53887107 0.22072093 0.66102657 1 0 -0.066503 0 3.744493 0 0 -0.046898 0 3.986691 0 0 -0.05382 0 4.009041 0 0 -0.019967 -0.042298 0 3.971761 0
|
| 110 |
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C C62 1 0.03887148 0.72071916 0.83897324 1 0 -0.066392 0 3.744279 0 0 -0.046804 0 3.986488 0 0 -0.053725 0 4.008836 0 0 -0.019955 -0.0422 0 3.971551 0
|
| 111 |
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C C63 1 0.46112795 0.77928080 0.33897332 1 0 -0.066475 0 3.744355 0 0 -0.046809 0 3.986481 0 0 -0.053731 0 4.008829 0 0 -0.019958 -0.042204 0 3.971543 0
|
| 112 |
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C C64 1 0.24411055 0.01898230 0.72818788 1 0 -0.007768 0 3.812415 0 0 -0.009798 0 4.056595 0 0 -0.012905 0 4.082462 0 0 0.07426 -0.007824 0 4.039447 0
|
| 113 |
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C C65 1 0.25589046 0.48101715 0.22818731 1 0 -0.007657 0 3.812395 0 0 -0.009652 0 4.056554 0 0 -0.012775 0 4.082438 0 0 0.074338 -0.007683 0 4.039395 0
|
| 114 |
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C C66 1 0.75589025 0.98101662 0.27181326 1 0 -0.007689 0 3.81239 0 0 -0.009694 0 4.056578 0 0 -0.012803 0 4.08244 0 0 0.074325 -0.007726 0 4.039434 0
|
| 115 |
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C C67 1 0.74411065 0.51898364 0.77181258 1 0 -0.007642 0 3.812356 0 0 -0.009678 0 4.056533 0 0 -0.012784 0 4.082404 0 0 0.074323 -0.007702 0 4.039377 0
|
| 116 |
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C C68 1 0.04838553 0.19219191 0.31724011 1 0 -0.074124 0 3.763474 0 0 -0.051195 0 4.002312 0 0 -0.05856 0 4.025221 0 0 -0.021599 -0.04649 0 3.987131 0
|
| 117 |
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C C69 1 0.45161228 0.30780846 0.81723879 1 0 -0.074303 0 3.76362 0 0 -0.051312 0 4.002397 0 0 -0.058678 0 4.025303 0 0 -0.02158 -0.0466 0 3.98721 0
|
| 118 |
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C C70 1 0.95161416 0.80780700 0.68275978 1 0 -0.07417 0 3.763668 0 0 -0.05121 0 4.002485 0 0 -0.058575 0 4.025393 0 0 -0.021587 -0.046504 0 3.987311 0
|
| 119 |
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C C71 1 0.54838673 0.69219327 0.18275983 1 0 -0.074229 0 3.763554 0 0 -0.051298 0 4.002383 0 0 -0.058663 0 4.02529 0 0 -0.021608 -0.046593 0 3.987203 0
|
| 120 |
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C C72 1 0.93416043 0.26948914 0.31256761 1 0 -0.076211 0 3.726844 0 0 -0.103718 0 3.983972 0 0 -0.104946 0 4.004416 0 0 -0.089668 -0.10263 0 3.970135 0
|
| 121 |
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C C73 1 0.56583888 0.23051153 0.81256691 1 0 -0.076116 0 3.726803 0 0 -0.103652 0 3.983951 0 0 -0.10488 0 4.004395 0 0 -0.089676 -0.102567 0 3.970109 0
|
| 122 |
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C C74 1 0.06584149 0.73050978 0.68743291 1 0 -0.076159 0 3.726898 0 0 -0.103679 0 3.984038 0 0 -0.104907 0 4.004483 0 0 -0.08964 -0.102589 0 3.970199 0
|
| 123 |
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C C75 1 0.43416014 0.76949020 0.18743235 1 0 -0.076052 0 3.72673 0 0 -0.103565 0 3.983882 0 0 -0.104792 0 4.004325 0 0 -0.08961 -0.102484 0 3.970035 0
|
| 124 |
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C C76 1 0.11701520 0.15661883 0.24306686 1 0 -0.056168 0 3.711154 0 0 -0.084025 0 3.970214 0 0 -0.083647 0 3.989426 0 0 -0.084093 -0.084417 0 3.957506 0
|
| 125 |
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C C77 1 0.38298484 0.34338155 0.74306491 1 0 -0.056203 0 3.711131 0 0 -0.084122 0 3.970237 0 0 -0.083744 0 3.989452 0 0 -0.08414 -0.084519 0 3.957535 0
|
| 126 |
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C C78 1 0.88298561 0.84338008 0.75693240 1 0 -0.056181 0 3.711306 0 0 -0.084068 0 3.97038 0 0 -0.083689 0 3.989593 0 0 -0.084132 -0.084461 0 3.957673 0
|
| 127 |
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C C79 1 0.61701545 0.65662112 0.25693372 1 0 -0.056158 0 3.711224 0 0 -0.084049 0 3.970315 0 0 -0.083671 0 3.989529 0 0 -0.08413 -0.084447 0 3.957611 0
|
| 128 |
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C C80 1 0.88963003 0.31207344 0.23483795 1 0 -0.062429 0 3.711645 0 0 -0.087624 0 3.968953 0 0 -0.088096 0 3.988479 0 0 -0.084107 -0.087346 0 3.955358 0
|
| 129 |
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C C81 1 0.61037038 0.18792724 0.73483788 1 0 -0.062394 0 3.711668 0 0 -0.087584 0 3.968965 0 0 -0.088057 0 3.988492 0 0 -0.084084 -0.087306 0 3.955376 0
|
| 130 |
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C C82 1 0.11037093 0.68792642 0.76516194 1 0 -0.062487 0 3.711615 0 0 -0.08768 0 3.968916 0 0 -0.088154 0 3.988443 0 0 -0.084102 -0.0874 0 3.955319 0
|
| 131 |
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C C83 1 0.38962878 0.81207543 0.26516138 1 0 -0.062527 0 3.711628 0 0 -0.087775 0 3.968934 0 0 -0.088251 0 3.988463 0 0 -0.084142 -0.087494 0 3.955341 0
|
| 132 |
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C C84 1 0.35542544 0.93352591 0.71197593 1 0 0.636553 0 3.936068 0 0 0.58147 0 4.234474 0 0 0.615881 0 4.228766 0 0 0.213353 0.558141 0 4.237575 0
|
| 133 |
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C C85 1 0.14457732 0.56647407 0.21197474 1 0 0.636569 0 3.936045 0 0 0.58144 0 4.234502 0 0 0.615856 0 4.228794 0 0 0.213332 0.55812 0 4.23759 0
|
| 134 |
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C C86 1 0.64457887 0.06647396 0.28802648 1 0 0.636687 0 3.935809 0 0 0.581543 0 4.234295 0 0 0.615954 0 4.228584 0 0 0.213409 0.558214 0 4.237397 0
|
| 135 |
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C C87 1 0.85542364 0.43352578 0.78802452 1 0 0.636531 0 3.936001 0 0 0.581449 0 4.234413 0 0 0.615861 0 4.228707 0 0 0.213366 0.558119 0 4.237513 0
|
| 136 |
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C C88 1 0.09538691 0.14491422 0.40025773 1 0 0.666525 0 3.882309 0 0 0.610144 0 4.176828 0 0 0.645976 0 4.169543 0 0 0.208264 0.585654 0 4.180682 0
|
| 137 |
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C C89 1 0.40460854 0.35508520 0.90025515 1 0 0.666585 0 3.882517 0 0 0.610174 0 4.177038 0 0 0.646009 0 4.169752 0 0 0.208233 0.585669 0 4.180901 0
|
| 138 |
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C C90 1 0.90461039 0.85508374 0.59974342 1 0 0.666584 0 3.882339 0 0 0.610143 0 4.176932 0 0 0.645977 0 4.169646 0 0 0.208205 0.58564 0 4.180806 0
|
| 139 |
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C C91 1 0.59539145 0.64491559 0.09974411 1 0 0.6666 0 3.882368 0 0 0.610219 0 4.176863 0 0 0.646053 0 4.169576 0 0 0.208289 0.585722 0 4.180726 0
|
| 140 |
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N N92 1 0.08804680 0.14178613 0.78512704 1 0 -0.440289 0 3.263082 0 0 -0.366985 0 3.551255 0 0 -0.390574 0 3.571164 0 0 -0.36188 -0.350398 0 3.53674 0
|
| 141 |
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N N93 1 0.41195392 0.35821143 0.28512774 1 0 -0.440339 0 3.26297 0 0 -0.367028 0 3.551162 0 0 -0.390619 0 3.571071 0 0 -0.361918 -0.350442 0 3.536647 0
|
| 142 |
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N N94 1 0.91195274 0.85821183 0.21487285 1 0 -0.440283 0 3.263058 0 0 -0.366971 0 3.551237 0 0 -0.390561 0 3.571142 0 0 -0.361883 -0.350386 0 3.536711 0
|
| 143 |
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N N95 1 0.58804704 0.64178842 0.71487278 1 0 -0.440297 0 3.263036 0 0 -0.366989 0 3.551217 0 0 -0.390579 0 3.571131 0 0 -0.361893 -0.350401 0 3.536704 0
|
| 144 |
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N N96 1 0.16872264 0.06819989 0.66363523 1 0 -0.429809 0 3.233153 0 0 -0.356818 0 3.508981 0 0 -0.380719 0 3.529889 0 0 -0.351234 -0.340538 0 3.49466 0
|
| 145 |
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N N97 1 0.33127933 0.43179862 0.16363529 1 0 -0.429861 0 3.232972 0 0 -0.356874 0 3.508805 0 0 -0.380769 0 3.529715 0 0 -0.351281 -0.340594 0 3.494478 0
|
| 146 |
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N N98 1 0.83127929 0.93179902 0.33636529 1 0 -0.429924 0 3.233006 0 0 -0.356941 0 3.508853 0 0 -0.380842 0 3.52976 0 0 -0.351316 -0.340658 0 3.494518 0
|
| 147 |
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N N99 1 0.66872051 0.56820123 0.83636523 1 0 -0.429867 0 3.23299 0 0 -0.356865 0 3.508819 0 0 -0.380766 0 3.529728 0 0 -0.351281 -0.340585 0 3.494499 0
|
| 148 |
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O O100 1 0.03437202 0.34755772 0.02361608 1 0 -0.717666 0 2.128716 0 0 -0.637795 0 2.410667 0 0 -0.668755 0 2.394799 0 0 -0.345754 -0.615402 0 2.420582 0
|
| 149 |
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O O101 1 0.46562910 0.15244268 0.52361667 1 0 -0.717685 0 2.128711 0 0 -0.637807 0 2.410657 0 0 -0.668766 0 2.394788 0 0 -0.34578 -0.615421 0 2.420589 0
|
| 150 |
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O O102 1 0.96562782 0.65244213 0.97638255 1 0 -0.717617 0 2.128774 0 0 -0.637742 0 2.410711 0 0 -0.6687 0 2.394844 0 0 -0.345753 -0.615349 0 2.420623 0
|
| 151 |
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O O103 1 0.53437089 0.84755811 0.47638259 1 0 -0.717604 0 2.128777 0 0 -0.637742 0 2.410732 0 0 -0.668702 0 2.394865 0 0 -0.345743 -0.615349 0 2.420655 0
|
| 152 |
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O O104 1 0.32974381 0.96240164 0.90713969 1 0 -0.537426 0 2.081102 0 0 -0.480341 0 2.29013 0 0 -0.503118 0 2.27527 0 0 -0.313552 -0.464857 0 2.299675 0
|
| 153 |
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O O105 1 0.17025421 0.53759643 0.40713913 1 0 -0.537476 0 2.08112 0 0 -0.480419 0 2.290127 0 0 -0.503197 0 2.275279 0 0 -0.313606 -0.464939 0 2.299678 0
|
| 154 |
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O O106 1 0.67025588 0.03759727 0.09286146 1 0 -0.537482 0 2.081081 0 0 -0.480449 0 2.290062 0 0 -0.503223 0 2.275214 0 0 -0.313612 -0.464962 0 2.299607 0
|
| 155 |
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O O107 1 0.82974578 0.46240437 0.59286139 1 0 -0.537426 0 2.081169 0 0 -0.480378 0 2.29015 0 0 -0.503155 0 2.275312 0 0 -0.313587 -0.464896 0 2.299702 0
|
| 156 |
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O O108 1 0.16502811 0.08685176 0.95173672 1 0 -0.600444 0 1.970336 0 0 -0.539291 0 2.197935 0 0 -0.563979 0 2.186417 0 0 -0.296779 -0.521901 0 2.205363 0
|
| 157 |
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O O109 1 0.33496928 0.41314578 0.45173616 1 0 -0.600576 0 1.970524 0 0 -0.539411 0 2.198107 0 0 -0.564087 0 2.186554 0 0 -0.296804 -0.522025 0 2.205543 0
|
| 158 |
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O O110 1 0.83497173 0.91314809 0.04826443 1 0 -0.600503 0 1.970484 0 0 -0.539376 0 2.198063 0 0 -0.564057 0 2.186543 0 0 -0.29681 -0.521988 0 2.205502 0
|
| 159 |
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O O111 1 0.66503070 0.58685501 0.54826373 1 0 -0.600559 0 1.9705 0 0 -0.53941 0 2.198111 0 0 -0.564087 0 2.186561 0 0 -0.296803 -0.522022 0 2.205541 0
|
| 160 |
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O O112 1 0.79212428 0.35479330 0.06314650 1 0 -0.611977 0 1.977042 0 0 -0.547607 0 2.225095 0 0 -0.575056 0 2.212464 0 0 -0.313003 -0.528271 0 2.233334 0
|
| 161 |
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O O113 1 0.70787722 0.14520739 0.56314644 1 0 -0.61196 0 1.977101 0 0 -0.547642 0 2.225192 0 0 -0.575089 0 2.212561 0 0 -0.313005 -0.528305 0 2.233435 0
|
| 162 |
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O O114 1 0.20787668 0.64520656 0.93685465 1 0 -0.611881 0 1.977038 0 0 -0.547556 0 2.225139 0 0 -0.575006 0 2.212509 0 0 -0.312972 -0.528217 0 2.233379 0
|
| 163 |
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O O115 1 0.29212389 0.85479340 0.43685408 1 0 -0.611946 0 1.977129 0 0 -0.547591 0 2.225192 0 0 -0.575037 0 2.212561 0 0 -0.312994 -0.52825 0 2.233437 0
|
| 164 |
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O O116 1 0.42602346 0.89011044 0.77246016 1 0 -0.57383 0 2.003848 0 0 -0.522294 0 2.226427 0 0 -0.547164 0 2.21757 0 0 -0.296849 -0.504964 0 2.231515 0
|
| 165 |
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O O117 1 0.07397946 0.60989048 0.27245895 1 0 -0.573815 0 2.003766 0 0 -0.5223 0 2.226369 0 0 -0.547171 0 2.217517 0 0 -0.296845 -0.504972 0 2.231449 0
|
| 166 |
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O O118 1 0.57398003 0.10989131 0.22754099 1 0 -0.573881 0 2.00356 0 0 -0.522366 0 2.22617 0 0 -0.547237 0 2.217317 0 0 -0.296902 -0.505033 0 2.231255 0
|
| 167 |
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O O119 1 0.92602165 0.39011031 0.72754157 1 0 -0.573792 0 2.0038 0 0 -0.522288 0 2.226343 0 0 -0.547158 0 2.217496 0 0 -0.296856 -0.50496 0 2.231435 0
|
| 168 |
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O O120 1 0.37677883 0.90585149 0.63443166 1 0 -0.661822 0 2.125509 0 0 -0.578358 0 2.397776 0 0 -0.61056 0 2.384447 0 0 -0.318964 -0.555297 0 2.406546 0
|
| 169 |
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O O121 1 0.12322407 0.59414944 0.13443046 1 0 -0.661814 0 2.125509 0 0 -0.578356 0 2.397819 0 0 -0.61055 0 2.384472 0 0 -0.318944 -0.555301 0 2.40659 0
|
| 170 |
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O O122 1 0.62322452 0.09414932 0.36556949 1 0 -0.661844 0 2.125584 0 0 -0.578347 0 2.397854 0 0 -0.61055 0 2.384534 0 0 -0.31895 -0.555287 0 2.406628 0
|
| 171 |
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O O123 1 0.87677689 0.40585042 0.86556943 1 0 -0.661816 0 2.125489 0 0 -0.578368 0 2.397787 0 0 -0.610563 0 2.38444 0 0 -0.318976 -0.555304 0 2.406553 0
|
| 172 |
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O O124 1 0.23004137 0.11443683 0.40567874 1 0 -0.678989 0 2.073207 0 0 -0.596037 0 2.340226 0 0 -0.629073 0 2.32741 0 0 -0.327912 -0.572252 0 2.348084 0
|
| 173 |
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O O125 1 0.26995295 0.38556258 0.90567426 1 0 -0.679036 0 2.07336 0 0 -0.596021 0 2.340325 0 0 -0.629054 0 2.327505 0 0 -0.327878 -0.572239 0 2.348203 0
|
| 174 |
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O O126 1 0.76995548 0.88555830 0.59432367 1 0 -0.678957 0 2.073252 0 0 -0.595938 0 2.340245 0 0 -0.628975 0 2.327428 0 0 -0.327803 -0.572141 0 2.348088 0
|
| 175 |
+
O O127 1 0.73004592 0.61443821 0.09432437 1 0 -0.679044 0 2.073294 0 0 -0.596032 0 2.340248 0 0 -0.629066 0 2.327429 0 0 -0.327902 -0.572248 0 2.348115 0
|
| 176 |
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O O128 1 0.00538891 0.13224875 0.46231332 1 0 -0.647917 0 1.987361 0 0 -0.582324 0 2.235503 0 0 -0.610669 0 2.222446 0 0 -0.323732 -0.561877 0 2.243804 0
|
| 177 |
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O O129 1 0.49460334 0.36775159 0.96231201 1 0 -0.647948 0 1.987412 0 0 -0.582369 0 2.235582 0 0 -0.610715 0 2.222522 0 0 -0.323761 -0.561914 0 2.243876 0
|
| 178 |
+
O O130 1 0.99460660 0.86775202 0.53768657 1 0 -0.647983 0 1.987351 0 0 -0.582384 0 2.235536 0 0 -0.61073 0 2.222477 0 0 -0.323774 -0.561927 0 2.243833 0
|
| 179 |
+
O O131 1 0.50539538 0.63224825 0.03768725 1 0 -0.647967 0 1.987328 0 0 -0.582391 0 2.235477 0 0 -0.610738 0 2.222418 0 0 -0.323775 -0.56194 0 2.243778 0
|
| 180 |
+
O O132 1 0.81356319 0.11330312 0.93738057 1 0 -0.823265 0 1.845905 0 0 -0.763602 0 2.042855 0 0 -0.784191 0 2.012662 0 0 -0.577786 -0.748849 0 2.063838 0
|
| 181 |
+
O O133 1 0.68643965 0.38669850 0.43737936 1 0 -0.823207 0 1.845922 0 0 -0.763572 0 2.042884 0 0 -0.784162 0 2.012694 0 0 -0.57784 -0.748818 0 2.063867 0
|
| 182 |
+
O O134 1 0.18643695 0.88669861 0.06262121 1 0 -0.823229 0 1.845838 0 0 -0.763589 0 2.042816 0 0 -0.784177 0 2.012627 0 0 -0.577787 -0.748836 0 2.063798 0
|
| 183 |
+
O O135 1 0.31356272 0.61330324 0.56261926 1 0 -0.823244 0 1.84597 0 0 -0.763587 0 2.042911 0 0 -0.784175 0 2.012718 0 0 -0.577752 -0.748831 0 2.063892 0
|
qmof_database/relaxed_structures/qmof-ad5daef.cif
ADDED
|
@@ -0,0 +1,107 @@
|
|
|
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|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_MoH3C4N4O3
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 7.27495817
|
| 5 |
+
_cell_length_b 8.78017849
|
| 6 |
+
_cell_length_c 11.57628956
|
| 7 |
+
_cell_angle_alpha 87.17444389
|
| 8 |
+
_cell_angle_beta 74.71704127
|
| 9 |
+
_cell_angle_gamma 71.92226452
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural MoH3C4N4O3
|
| 12 |
+
_chemical_formula_sum 'Mo4 H12 C16 N16 O12'
|
| 13 |
+
_cell_volume 677.65427662
|
| 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 |
+
Mo Mo0 1 0.46018394 0.33386329 0.94295038 1 0 2.163987 0 4.060314 0 0 2.150858 0 4.619473 0 0 2.24973 0 4.58447 0 0 1.534171 2.077668 0 4.650259 0
|
| 49 |
+
Mo Mo1 1 0.53981462 0.66613651 0.05704968 1 0 2.163946 0 4.060297 0 0 2.150822 0 4.619452 0 0 2.249695 0 4.58445 0 0 1.534162 2.077633 0 4.650242 0
|
| 50 |
+
Mo Mo2 1 0.03733301 0.63533056 0.08877860 1 0 2.192286 0 4.085824 0 0 2.185083 0 4.630787 0 0 2.28218 0 4.600809 0 0 1.558664 2.111667 0 4.660506 0
|
| 51 |
+
Mo Mo3 1 0.96266652 0.36467044 0.91122127 1 0 2.19228 0 4.085877 0 0 2.185078 0 4.630841 0 0 2.282178 0 4.600859 0 0 1.558658 2.111662 0 4.66055 0
|
| 52 |
+
H H4 1 0.85547898 0.51870651 0.36561854 1 0 0.328834 0 0.908533 0 0 0.306681 0 0.973592 0 0 0.316836 0 0.964174 0 0 0.318816 0.299434 0 0.980469 0
|
| 53 |
+
H H5 1 0.14451959 0.48129329 0.63438153 1 0 0.328788 0 0.908609 0 0 0.306667 0 0.973619 0 0 0.316824 0 0.964199 0 0 0.318789 0.299415 0 0.980491 0
|
| 54 |
+
H H6 1 0.35741858 0.07573386 0.24240376 1 0 0.113061 0 0.926769 0 0 0.122513 0 0.98101 0 0 0.12627 0 0.978243 0 0 0.122101 0.11975 0 0.983273 0
|
| 55 |
+
H H7 1 0.64258284 0.92426594 0.75759583 1 0 0.113072 0 0.926772 0 0 0.12252 0 0.981015 0 0 0.126277 0 0.978249 0 0 0.122106 0.119757 0 0.983276 0
|
| 56 |
+
H H8 1 0.02013298 0.91924978 0.84723032 1 0 0.12422 0 0.912782 0 0 0.139463 0 0.961802 0 0 0.142175 0 0.958284 0 0 0.15373 0.137443 0 0.964392 0
|
| 57 |
+
H H9 1 0.97986700 0.08075003 0.15276778 1 0 0.124213 0 0.912794 0 0 0.139457 0 0.961814 0 0 0.142169 0 0.958297 0 0 0.153732 0.137439 0 0.964404 0
|
| 58 |
+
H H10 1 0.00879827 0.14750298 0.66723262 1 0 0.104652 0 0.934288 0 0 0.109999 0 1.002028 0 0 0.113419 0 0.999409 0 0 0.124145 0.107486 0 1.004016 0
|
| 59 |
+
H H11 1 0.99120030 0.85249682 0.33276659 1 0 0.104632 0 0.934294 0 0 0.109978 0 1.002041 0 0 0.113397 0 0.999423 0 0 0.124143 0.107464 0 1.004034 0
|
| 60 |
+
H H12 1 0.28850291 0.85979449 0.64230800 1 0 0.289102 0 0.956189 0 0 0.25306 0 1.040004 0 0 0.263897 0 1.032264 0 0 0.301693 0.245534 0 1.045305 0
|
| 61 |
+
H H13 1 0.71149851 0.14020531 0.35769159 1 0 0.289123 0 0.956169 0 0 0.253076 0 1.039992 0 0 0.263914 0 1.032251 0 0 0.301696 0.245551 0 1.045292 0
|
| 62 |
+
H H14 1 0.46489637 0.86839321 0.39158958 1 0 0.103997 0 0.936673 0 0 0.105927 0 1.008334 0 0 0.110307 0 1.00388 0 0 0.118855 0.102726 0 1.011578 0
|
| 63 |
+
H H15 1 0.53510316 0.13160779 0.60841029 1 0 0.103999 0 0.936688 0 0 0.105939 0 1.00833 0 0 0.110316 0 1.003889 0 0 0.118857 0.102738 0 1.011572 0
|
| 64 |
+
C C16 1 0.02055237 0.23908819 0.48818110 1 0 0.100945 0 3.816331 0 0 0.106204 0 4.071702 0 0 0.106784 0 4.090459 0 0 0.123549 0.105355 0 4.059214 0
|
| 65 |
+
C C17 1 0.97944905 0.76091161 0.51181849 1 0 0.10084 0 3.816478 0 0 0.106171 0 4.071798 0 0 0.106753 0 4.090553 0 0 0.123556 0.105327 0 4.059302 0
|
| 66 |
+
C C18 1 0.84528485 0.37944422 0.52659093 1 0 0.281544 0 3.767784 0 0 0.243604 0 4.04601 0 0 0.256733 0 4.060036 0 0 0.227187 0.235278 0 4.036196 0
|
| 67 |
+
C C19 1 0.15471656 0.62055558 0.47340866 1 0 0.281715 0 3.767714 0 0 0.243674 0 4.046052 0 0 0.256806 0 4.060081 0 0 0.227242 0.23534 0 4.036233 0
|
| 68 |
+
C C20 1 0.27709717 0.09098880 0.33722013 1 0 0.081815 0 3.661034 0 0 0.062461 0 3.920852 0 0 0.063197 0 3.936114 0 0 0.056714 0.061712 0 3.910738 0
|
| 69 |
+
C C21 1 0.72290425 0.90901100 0.66277946 1 0 0.081776 0 3.660995 0 0 0.062422 0 3.920803 0 0 0.063155 0 3.936063 0 0 0.056672 0.061671 0 3.910685 0
|
| 70 |
+
C C22 1 0.14207735 0.80874378 0.82101243 1 0 0.281968 0 3.574348 0 0 0.219969 0 3.848035 0 0 0.237562 0 3.853191 0 0 0.184977 0.208407 0 3.844194 0
|
| 71 |
+
C C23 1 0.85792407 0.19125603 0.17898629 1 0 0.282015 0 3.574453 0 0 0.220012 0 3.848149 0 0 0.237605 0 3.853306 0 0 0.184982 0.20845 0 3.844309 0
|
| 72 |
+
C C24 1 0.58656095 0.55215635 0.62608671 1 0 0.230052 0 3.812075 0 0 0.212206 0 4.09659 0 0 0.219246 0 4.110797 0 0 0.218706 0.207436 0 4.087036 0
|
| 73 |
+
C C25 1 0.41344093 0.44784224 0.37391371 1 0 0.230087 0 3.812022 0 0 0.21226 0 4.096505 0 0 0.219307 0 4.110703 0 0 0.218722 0.207489 0 4.086961 0
|
| 74 |
+
C C26 1 0.08560794 0.12886668 0.57196028 1 0 0.066277 0 3.631981 0 0 0.028874 0 3.885429 0 0 0.032437 0 3.9009 0 0 0.059563 0.026612 0 3.875012 0
|
| 75 |
+
C C27 1 0.91439205 0.87113312 0.42803955 1 0 0.066345 0 3.631969 0 0 0.028939 0 3.885393 0 0 0.0325 0 3.900864 0 0 0.059569 0.026672 0 3.874982 0
|
| 76 |
+
C C28 1 0.41378365 0.63143684 0.72173577 1 0 0.313944 0 3.690262 0 0 0.285979 0 3.95246 0 0 0.30251 0 3.961313 0 0 0.250795 0.27506 0 3.9463 0
|
| 77 |
+
C C29 1 0.58621635 0.36856296 0.27826406 1 0 0.313926 0 3.690243 0 0 0.285948 0 3.952448 0 0 0.302477 0 3.961303 0 0 0.250814 0.275031 0 3.946293 0
|
| 78 |
+
C C30 1 0.33955391 0.97745367 0.41947691 1 0 0.088384 0 3.642164 0 0 0.053121 0 3.908017 0 0 0.057682 0 3.922469 0 0 0.054483 0.050219 0 3.898276 0
|
| 79 |
+
C C31 1 0.66044704 0.02254734 0.58052271 1 0 0.088411 0 3.642158 0 0 0.05316 0 3.90797 0 0 0.05772 0 3.922419 0 0 0.054525 0.050259 0 3.898226 0
|
| 80 |
+
N N32 1 0.78688972 0.50252662 0.45506047 1 0 -0.211052 0 3.425671 0 0 -0.147076 0 3.665407 0 0 -0.161894 0 3.681142 0 0 -0.252033 -0.137445 0 3.655048 0
|
| 81 |
+
N N33 1 0.21311027 0.49747318 0.54493935 1 0 -0.211078 0 3.425675 0 0 -0.147092 0 3.665411 0 0 -0.161922 0 3.68116 0 0 -0.252034 -0.137434 0 3.655019 0
|
| 82 |
+
N N34 1 0.11687830 0.22068974 0.37087149 1 0 -0.268098 0 3.028058 0 0 -0.248624 0 3.298496 0 0 -0.253968 0 3.313041 0 0 -0.294939 -0.24467 0 3.288761 0
|
| 83 |
+
N N35 1 0.88312311 0.77931007 0.62912723 1 0 -0.268082 0 3.028137 0 0 -0.248633 0 3.298563 0 0 -0.253974 0 3.313105 0 0 -0.294944 -0.244678 0 3.288821 0
|
| 84 |
+
N N36 1 0.72050184 0.40824867 0.63628186 1 0 -0.389906 0 2.926752 0 0 -0.368635 0 3.205788 0 0 -0.381196 0 3.217389 0 0 -0.310608 -0.360102 0 3.197709 0
|
| 85 |
+
N N37 1 0.27950005 0.59174993 0.36371856 1 0 -0.389943 0 2.926741 0 0 -0.368652 0 3.205794 0 0 -0.381217 0 3.217397 0 0 -0.310627 -0.360124 0 3.197728 0
|
| 86 |
+
N N38 1 0.62199528 0.61491968 0.51691421 1 0 -0.230544 0 2.845958 0 0 -0.230036 0 3.124296 0 0 -0.236242 0 3.14078 0 0 -0.211719 -0.225668 0 3.113259 0
|
| 87 |
+
N N39 1 0.37800662 0.38507892 0.48308707 1 0 -0.230561 0 2.845889 0 0 -0.230062 0 3.124233 0 0 -0.236267 0 3.140721 0 0 -0.211724 -0.225702 0 3.113188 0
|
| 88 |
+
N N40 1 0.34996267 0.57071507 0.82668000 1 0 -0.297014 0 3.134085 0 0 -0.270023 0 3.417216 0 0 -0.284331 0 3.435767 0 0 -0.236229 -0.260104 0 3.404365 0
|
| 89 |
+
N N41 1 0.65003779 0.42928353 0.17332065 1 0 -0.296996 0 3.134082 0 0 -0.27 0 3.417218 0 0 -0.284307 0 3.435771 0 0 -0.236245 -0.26008 0 3.404371 0
|
| 90 |
+
N N42 1 0.24370041 0.99784630 0.53663081 1 0 -0.269693 0 3.189926 0 0 -0.213843 0 3.446715 0 0 -0.225846 0 3.465042 0 0 -0.291911 -0.205557 0 3.434062 0
|
| 91 |
+
N N43 1 0.75629912 0.00215470 0.46336905 1 0 -0.269718 0 3.189908 0 0 -0.213886 0 3.446713 0 0 -0.225888 0 3.46504 0 0 -0.291927 -0.2056 0 3.434063 0
|
| 92 |
+
N N44 1 0.28551712 0.78105783 0.71593712 1 0 -0.32268 0 3.348923 0 0 -0.257677 0 3.593521 0 0 -0.276491 0 3.602057 0 0 -0.346152 -0.245134 0 3.58752 0
|
| 93 |
+
N N45 1 0.71448429 0.21894198 0.28406161 1 0 -0.322717 0 3.348996 0 0 -0.257704 0 3.593596 0 0 -0.276519 0 3.602132 0 0 -0.346147 -0.24516 0 3.587596 0
|
| 94 |
+
N N46 1 0.17939202 0.68306980 0.88833968 1 0 -0.295335 0 3.256267 0 0 -0.261955 0 3.552447 0 0 -0.278341 0 3.573499 0 0 -0.261677 -0.250393 0 3.537794 0
|
| 95 |
+
N N47 1 0.82060939 0.31693001 0.11165992 1 0 -0.29537 0 3.256294 0 0 -0.262 0 3.552497 0 0 -0.278388 0 3.573552 0 0 -0.26169 -0.250434 0 3.537845 0
|
| 96 |
+
O O48 1 0.16590665 0.39046345 0.98572253 1 0 -1.000063 0 1.94281 0 0 -0.99313 0 2.252288 0 0 -1.038004 0 2.248361 0 0 -0.605123 -0.957738 0 2.253812 0
|
| 97 |
+
O O49 1 0.83409288 0.60953755 0.01427733 1 0 -1.000086 0 1.942833 0 0 -0.993163 0 2.252327 0 0 -1.038038 0 2.248401 0 0 -0.605136 -0.957768 0 2.253847 0
|
| 98 |
+
O O50 1 0.32457621 0.56858104 0.07431481 1 0 -0.989049 0 1.926348 0 0 -0.986257 0 2.244701 0 0 -1.030958 0 2.239312 0 0 -0.597988 -0.950997 0 2.246998 0
|
| 99 |
+
O O51 1 0.67542378 0.43141876 0.92568502 1 0 -0.989044 0 1.926348 0 0 -0.986239 0 2.244673 0 0 -1.03094 0 2.239283 0 0 -0.597985 -0.950992 0 2.246993 0
|
| 100 |
+
O O52 1 0.50578784 0.20555584 0.05529309 1 0 -0.619634 0 1.386239 0 0 -0.620627 0 1.612555 0 0 -0.645964 0 1.604153 0 0 -0.50059 -0.602882 0 1.619676 0
|
| 101 |
+
O O53 1 0.49421026 0.79444516 0.94470701 1 0 -0.619619 0 1.386218 0 0 -0.620621 0 1.612538 0 0 -0.645957 0 1.604137 0 0 -0.50059 -0.602869 0 1.619655 0
|
| 102 |
+
O O54 1 0.95629652 0.56089710 0.22712016 1 0 -0.67457 0 1.526796 0 0 -0.681628 0 1.790976 0 0 -0.707317 0 1.781885 0 0 -0.509136 -0.663078 0 1.798736 0
|
| 103 |
+
O O55 1 0.04370301 0.43910390 0.77287971 1 0 -0.674563 0 1.526831 0 0 -0.681637 0 1.79102 0 0 -0.707326 0 1.781924 0 0 -0.509136 -0.663086 0 1.798771 0
|
| 104 |
+
O O56 1 0.96770248 0.83743593 0.11510211 1 0 -0.654903 0 1.419312 0 0 -0.656444 0 1.655354 0 0 -0.682765 0 1.646929 0 0 -0.498816 -0.637478 0 1.662561 0
|
| 105 |
+
O O57 1 0.03229848 0.16256507 0.88489752 1 0 -0.654925 0 1.419377 0 0 -0.656461 0 1.655409 0 0 -0.682782 0 1.646982 0 0 -0.498832 -0.637497 0 1.662615 0
|
| 106 |
+
O O58 1 0.52701388 0.21208069 0.81943755 1 0 -0.642504 0 1.466432 0 0 -0.650018 0 1.724651 0 0 -0.677619 0 1.716447 0 0 -0.491217 -0.630516 0 1.731387 0
|
| 107 |
+
O O59 1 0.47298469 0.78791910 0.18056338 1 0 -0.642491 0 1.466397 0 0 -0.649998 0 1.724603 0 0 -0.6776 0 1.716399 0 0 -0.491217 -0.630501 0 1.73135 0
|
qmof_database/relaxed_structures/qmof-add6b39.cif
ADDED
|
@@ -0,0 +1,153 @@
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| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_ZnH26C27NClO4
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 13.92979134
|
| 5 |
+
_cell_length_b 15.30142858
|
| 6 |
+
_cell_length_c 16.13967637
|
| 7 |
+
_cell_angle_alpha 90.20906283
|
| 8 |
+
_cell_angle_beta 89.92357713
|
| 9 |
+
_cell_angle_gamma 89.85328687
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH26C27NClO4
|
| 12 |
+
_chemical_formula_sum 'Zn2 H52 C54 N2 Cl2 O8'
|
| 13 |
+
_cell_volume 3440.06545258
|
| 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 0.59910647 0.50276523 0.49989060 1 1.28863 0 0.664291 0.806303 0 2.460723 0
|
| 35 |
+
Zn Zn1 1 0.40119386 0.49832925 0.49933669 1 1.272858 0 0.664518 0.805959 0 2.458296 0
|
| 36 |
+
H H2 1 0.24968765 0.42911040 0.61023232 1 0.163876 0 0.134244 0.12503 0 0.967661 0
|
| 37 |
+
H H3 1 0.93338583 0.57748469 0.61019095 1 0.081082 0 0.118015 0.130439 0 0.973222 0
|
| 38 |
+
H H4 1 0.24796425 0.56945238 0.39126527 1 0.15794 0 0.134636 0.114482 0 0.964283 0
|
| 39 |
+
H H5 1 0.75247461 0.57717720 0.60592462 1 0.131417 0 0.134694 0.114974 0 0.960987 0
|
| 40 |
+
H H6 1 0.43669655 0.74488730 0.96237592 1 0.02458 0 0.0857 0.11074 0 1.019961 0
|
| 41 |
+
H H7 1 0.32807284 0.68534162 0.95510719 1 -0.001068 0 0.084944 0.109206 0 1.007702 0
|
| 42 |
+
H H8 1 0.33828496 0.77275047 0.02720382 1 0.021827 0 0.086037 0.110867 0 1.003135 0
|
| 43 |
+
H H9 1 0.35271594 0.63247080 0.10378895 1 0.029478 0 0.092667 0.087449 0 0.970418 0
|
| 44 |
+
H H10 1 0.46355411 0.68687090 0.10709633 1 -0.003191 0 0.092052 0.084405 0 0.987164 0
|
| 45 |
+
H H11 1 0.67207376 0.30863931 0.04369518 1 0.035024 0 0.085289 0.109947 0 1.006362 0
|
| 46 |
+
H H12 1 0.56302984 0.24980017 0.03596724 1 0.026237 0 0.085796 0.110685 0 1.020019 0
|
| 47 |
+
H H13 1 0.75039071 0.42457988 0.39342709 1 0.153448 0 0.134725 0.125566 0 0.965476 0
|
| 48 |
+
H H14 1 0.66119801 0.22195499 0.97091042 1 0.019727 0 0.086435 0.111439 0 1.004022 0
|
| 49 |
+
H H15 1 0.53658985 0.30914384 0.89170226 1 0.038546 0 0.092726 0.085924 0 0.988448 0
|
| 50 |
+
H H16 1 0.64772612 0.36285752 0.89535937 1 0.023991 0 0.09244 0.085855 0 0.97427 0
|
| 51 |
+
H H17 1 0.60324813 0.73332107 0.04065445 1 0.025044 0 0.085819 0.111137 0 1.01975 0
|
| 52 |
+
H H18 1 0.70098307 0.65931660 0.04734767 1 0.014487 0 0.085259 0.109801 0 1.00641 0
|
| 53 |
+
H H19 1 0.70524036 0.74755780 0.97627110 1 0.042297 0 0.085561 0.110006 0 1.004449 0
|
| 54 |
+
H H20 1 0.66850270 0.61150901 0.89784635 1 0.010111 0 0.092538 0.087074 0 0.971285 0
|
| 55 |
+
H H21 1 0.56763731 0.68055702 0.89533724 1 -0.00423 0 0.092016 0.084219 0 0.987575 0
|
| 56 |
+
H H22 1 0.29900397 0.33659227 0.95311441 1 0.015182 0 0.084879 0.109468 0 1.007086 0
|
| 57 |
+
H H23 1 0.39676636 0.26254540 0.95910239 1 0.023126 0 0.085939 0.111471 0 1.019543 0
|
| 58 |
+
H H24 1 0.33431032 0.50967434 0.95092129 1 0.021712 0 0.096732 0.091403 0 0.993086 0
|
| 59 |
+
H H25 1 0.29524960 0.24823685 0.02407239 1 0.020036 0 0.08579 0.110492 0 1.00412 0
|
| 60 |
+
H H26 1 0.43336747 0.31500735 0.10441953 1 0.029245 0 0.092062 0.08424 0 0.986785 0
|
| 61 |
+
H H27 1 0.33270080 0.38429764 0.10235262 1 0.019529 0 0.092895 0.087949 0 0.970014 0
|
| 62 |
+
H H28 1 0.59593445 0.93316086 0.27050206 1 0.007295 0 0.082958 0.108008 0 1.008047 0
|
| 63 |
+
H H29 1 0.58228484 0.03765399 0.31744641 1 0.03381 0 0.085272 0.113589 0 1.031016 0
|
| 64 |
+
H H30 1 0.69612292 0.00446532 0.27902296 1 0.028023 0 0.083429 0.108269 0 1.004721 0
|
| 65 |
+
H H31 1 0.68889490 0.99379659 0.43382113 1 0.011635 0 0.089498 0.083558 0 0.995028 0
|
| 66 |
+
H H32 1 0.71154463 0.89159934 0.38682539 1 0.029052 0 0.088893 0.080806 0 0.980843 0
|
| 67 |
+
H H33 1 0.41735433 0.06714392 0.26693394 1 0.052579 0 0.083299 0.108588 0 1.007763 0
|
| 68 |
+
H H34 1 0.42751525 0.96277865 0.31394620 1 0.033313 0 0.08496 0.113481 0 1.030854 0
|
| 69 |
+
H H35 1 0.66656303 0.48569698 0.04861391 1 0.020996 0 0.096954 0.091921 0 0.992345 0
|
| 70 |
+
H H36 1 0.31634284 0.99642456 0.27083153 1 0.008383 0 0.082728 0.107228 0 1.004874 0
|
| 71 |
+
H H37 1 0.31430166 0.00753873 0.42582513 1 0.048451 0 0.088748 0.081335 0 0.998252 0
|
| 72 |
+
H H38 1 0.29508948 0.10966386 0.37833844 1 -0.000249 0 0.08951 0.081815 0 0.980108 0
|
| 73 |
+
H H39 1 0.25954907 0.72333333 0.49824913 1 0.04093 0 0.079465 0.109678 0 1.03395 0
|
| 74 |
+
H H40 1 0.22488536 0.83123955 0.52771521 1 0.031259 0 0.079104 0.10185 0 1.014833 0
|
| 75 |
+
H H41 1 0.19975765 0.74182386 0.59447356 1 0.010938 0 0.078785 0.102263 0 1.0096 0
|
| 76 |
+
H H42 1 0.37437780 0.71738354 0.61782161 1 0.097445 0 0.094221 0.100265 0 0.987182 0
|
| 77 |
+
H H43 1 0.34175674 0.82522144 0.64643824 1 0.014457 0 0.087348 0.077773 0 0.98103 0
|
| 78 |
+
H H44 1 0.64123097 0.27995911 0.72557495 1 0.020322 0 0.083 0.108281 0 1.009932 0
|
| 79 |
+
H H45 1 0.53803956 0.30488367 0.66618699 1 0.034408 0 0.085065 0.120053 0 1.014761 0
|
| 80 |
+
H H46 1 0.62389963 0.77042143 0.42083116 1 0.081816 0 0.099213 0.107009 0 1.009491 0
|
| 81 |
+
H H47 1 0.55067522 0.19941756 0.71044270 1 -0.016264 0 0.080256 0.103064 0 1.009902 0
|
| 82 |
+
H H48 1 0.69423339 0.17010842 0.61864960 1 0.0034 0 0.085494 0.075889 0 0.987987 0
|
| 83 |
+
H H49 1 0.68083754 0.27535360 0.57402611 1 0.028163 0 0.090342 0.097788 0 1.001865 0
|
| 84 |
+
H H50 1 0.38181725 0.23059200 0.41582270 1 0.071623 0 0.099978 0.106845 0 1.008924 0
|
| 85 |
+
H H51 1 0.37716062 0.94945126 0.56040348 1 0.044687 0 0.098671 0.101296 0 1.005854 0
|
| 86 |
+
H H52 1 0.61894490 0.05111352 0.56510599 1 0.037049 0 0.097061 0.097324 0 1.01301 0
|
| 87 |
+
H H53 1 0.06706132 0.57133972 0.38728926 1 0.087447 0 0.118579 0.130912 0 0.971349 0
|
| 88 |
+
C C54 1 0.49985867 0.67120312 0.49825906 1 1.528187 0 0.216277 0.601811 0 4.15924 0
|
| 89 |
+
C C55 1 0.56837793 0.09138792 0.53021591 1 -0.104986 0 -0.09634 -0.201993 0 3.992013 0
|
| 90 |
+
C C56 1 0.50023825 0.95174201 0.48065720 1 -0.068488 0 -0.004536 0.0363 0 3.975332 0
|
| 91 |
+
C C57 1 0.50000453 0.04897450 0.48082797 1 0.061709 0 -0.005936 0.033868 0 3.977259 0
|
| 92 |
+
C C58 1 0.10498812 0.53897982 0.43761985 1 -0.007351 0 -0.073457 -0.158579 0 3.959591 0
|
| 93 |
+
C C59 1 0.89534740 0.54285914 0.56118040 1 0.024325 0 -0.074514 -0.16144 0 3.962735 0
|
| 94 |
+
C C60 1 0.20459892 0.53882733 0.43935095 1 0.500214 0 0.064029 0.100625 0 3.908771 0
|
| 95 |
+
C C61 1 0.79573303 0.54342719 0.55933580 1 0.545428 0 0.064301 0.104451 0 3.900934 0
|
| 96 |
+
C C62 1 0.20629729 0.45947276 0.56196384 1 0.609016 0 0.063208 0.04773 0 3.876669 0
|
| 97 |
+
C C63 1 0.79386193 0.45738882 0.44028655 1 0.622507 0 0.062957 0.045589 0 3.880432 0
|
| 98 |
+
C C64 1 0.10612342 0.45692371 0.56392625 1 0.006149 0 0.023726 0.058831 0 4.024452 0
|
| 99 |
+
C C65 1 0.50172654 0.32974877 0.49849486 1 1.59633 0 0.216149 0.601351 0 4.159483 0
|
| 100 |
+
C C66 1 0.89403829 0.45416193 0.43838719 1 -0.009891 0 0.023177 0.058416 0 4.024118 0
|
| 101 |
+
C C67 1 0.05326813 0.49743006 0.50064598 1 0.091875 0 0.006443 0.046127 0 3.995374 0
|
| 102 |
+
C C68 1 0.94699575 0.49771570 0.49991472 1 -0.05436 0 0.006515 0.047277 0 3.994811 0
|
| 103 |
+
C C69 1 0.49944772 0.49923520 0.33669895 1 1.667498 0 0.213548 0.670742 0 4.248147 0
|
| 104 |
+
C C70 1 0.49993859 0.50063955 0.66279187 1 1.645274 0 0.213688 0.663511 0 4.261537 0
|
| 105 |
+
C C71 1 0.55260145 0.56753806 0.97170829 1 0.037899 0 0.00523 0.064462 0 3.604034 0
|
| 106 |
+
C C72 1 0.44823992 0.42794635 0.02787496 1 0.029535 0 0.004974 0.062867 0 3.605918 0
|
| 107 |
+
C C73 1 0.46023986 0.57372262 0.02899162 1 0.031304 0 0.005511 0.065057 0 3.603646 0
|
| 108 |
+
C C74 1 0.54054135 0.42172313 0.97049183 1 0.025675 0 0.006785 0.066797 0 3.600329 0
|
| 109 |
+
C C75 1 0.50051221 0.49818336 0.24744650 1 0.144062 0 -0.064826 -0.222586 0 4.018846 0
|
| 110 |
+
C C76 1 0.56865881 0.81114686 0.44974749 1 -0.056945 0 -0.092047 -0.157239 0 3.990742 0
|
| 111 |
+
C C77 1 0.49948312 0.49972453 0.75203521 1 0.127249 0 -0.063704 -0.222354 0 4.020525 0
|
| 112 |
+
C C78 1 0.59261326 0.49107956 0.02600653 1 -0.02379 0 -0.078734 -0.151231 0 3.64724 0
|
| 113 |
+
C C79 1 0.40825271 0.50435123 0.97351830 1 -0.023727 0 -0.077795 -0.149553 0 3.649658 0
|
| 114 |
+
C C80 1 0.50267875 0.49709719 0.08448800 1 0.151194 0 0.001811 0.058837 0 3.824918 0
|
| 115 |
+
C C81 1 0.49814433 0.49848911 0.91502740 1 0.169609 0 0.000433 0.057403 0 3.824054 0
|
| 116 |
+
C C82 1 0.50253964 0.49732190 0.17193168 1 -0.533895 0 -0.038415 -0.040484 0 4.126742 0
|
| 117 |
+
C C83 1 0.49804988 0.49896750 0.82758650 1 -0.510812 0 -0.035945 -0.0381 0 4.118361 0
|
| 118 |
+
C C84 1 0.57311680 0.90188633 0.44173148 1 -0.003341 0 -0.012833 0.059357 0 3.941934 0
|
| 119 |
+
C C85 1 0.43000458 0.09893855 0.43902110 1 -0.01488 0 -0.013542 0.058508 0 3.942065 0
|
| 120 |
+
C C86 1 0.41323166 0.65393024 0.06464514 1 0.031403 0 -0.16057 -0.142235 0 4.008316 0
|
| 121 |
+
C C87 1 0.43485337 0.18983882 0.44721484 1 -0.052722 0 -0.091115 -0.156171 0 3.987784 0
|
| 122 |
+
C C88 1 0.37715582 0.71775262 0.99872874 1 -0.043336 0 -0.242129 -0.346083 0 3.977083 0
|
| 123 |
+
C C89 1 0.58709309 0.34148682 0.93441495 1 -0.001417 0 -0.160261 -0.142307 0 4.007134 0
|
| 124 |
+
C C90 1 0.62274371 0.27692414 0.99983284 1 -0.077841 0 -0.242675 -0.34693 0 3.978636 0
|
| 125 |
+
C C91 1 0.61203016 0.64070703 0.93730493 1 0.036137 0 -0.160736 -0.141794 0 4.009751 0
|
| 126 |
+
C C92 1 0.65782980 0.69840081 0.00405616 1 -0.082493 0 -0.242325 -0.346574 0 3.977975 0
|
| 127 |
+
C C93 1 0.38881569 0.35493517 0.06261456 1 0.006049 0 -0.16027 -0.140996 0 4.008546 0
|
| 128 |
+
C C94 1 0.34247641 0.29738769 0.99606818 1 -0.058244 0 -0.242333 -0.347377 0 3.979401 0
|
| 129 |
+
C C95 1 0.65624871 0.94238453 0.39526301 1 -0.007662 0 -0.160912 -0.1359 0 3.988033 0
|
| 130 |
+
C C96 1 0.63098984 0.98161954 0.31071865 1 -0.054122 0 -0.245303 -0.350915 0 3.969712 0
|
| 131 |
+
C C97 1 0.34951168 0.05867717 0.38892828 1 -0.01071 0 -0.160849 -0.135363 0 3.989629 0
|
| 132 |
+
C C98 1 0.49655399 0.76887554 0.49507608 1 0.022896 0 -0.02185 -0.087919 0 3.963955 0
|
| 133 |
+
C C99 1 0.37960121 0.01903076 0.30540878 1 -0.090703 0 -0.245245 -0.35118 0 3.969844 0
|
| 134 |
+
C C100 1 0.35026200 0.78048167 0.59326373 1 -0.033484 0 -0.163108 -0.141479 0 3.976606 0
|
| 135 |
+
C C101 1 0.25268462 0.76858252 0.55082650 1 -0.088062 0 -0.247303 -0.343232 0 3.978097 0
|
| 136 |
+
C C102 1 0.64156489 0.22077258 0.60192916 1 0.04937 0 -0.16557 -0.14832 0 3.981306 0
|
| 137 |
+
C C103 1 0.58996558 0.25303821 0.68057292 1 -0.037537 0 -0.244347 -0.343084 0 3.956057 0
|
| 138 |
+
C C104 1 0.50444187 0.23192645 0.49549147 1 -0.096897 0 -0.020736 -0.083708 0 3.950317 0
|
| 139 |
+
C C105 1 0.42583496 0.81845672 0.53661579 1 -0.016946 0 -0.003769 0.109732 0 3.935582 0
|
| 140 |
+
C C106 1 0.57246492 0.18209813 0.53978548 1 0.074897 0 -0.00439 0.110105 0 3.935967 0
|
| 141 |
+
C C107 1 0.42963243 0.90923064 0.52721397 1 -0.058921 0 -0.096326 -0.203056 0 3.98752 0
|
| 142 |
+
N N108 1 0.25346078 0.49955254 0.50066626 1 -1.243222 0 -0.309336 -0.163578 0 3.517096 0
|
| 143 |
+
N N109 1 0.74679392 0.50122787 0.49970338 1 -1.251834 0 -0.30966 -0.163689 0 3.519103 0
|
| 144 |
+
Cl Cl110 1 0.05074450 0.40168848 0.64352510 1 -0.178458 0 0.008147 -0.060438 0 1.447565 0
|
| 145 |
+
Cl Cl111 1 0.94929484 0.39444993 0.36110681 1 -0.178187 0 0.008164 -0.060195 0 1.44787 0
|
| 146 |
+
O O112 1 0.58253060 0.63523153 0.49685079 1 -1.16904 0 -0.32285 -0.549654 0 2.321185 0
|
| 147 |
+
O O113 1 0.41919548 0.36592654 0.49629936 1 -1.163169 0 -0.321758 -0.547706 0 2.317493 0
|
| 148 |
+
O O114 1 0.41999623 0.63071940 0.50073106 1 -1.166615 0 -0.311484 -0.542752 0 2.356959 0
|
| 149 |
+
O O115 1 0.58163741 0.37007315 0.50160365 1 -1.169414 0 -0.314146 -0.54628 0 2.350507 0
|
| 150 |
+
O O116 1 0.58096112 0.49749527 0.37258740 1 -1.155444 0 -0.318023 -0.54885 0 2.268382 0
|
| 151 |
+
O O117 1 0.41847692 0.49500574 0.62705688 1 -1.160199 0 -0.318409 -0.552686 0 2.271484 0
|
| 152 |
+
O O118 1 0.41727948 0.50189541 0.37161504 1 -1.160801 0 -0.319347 -0.551871 0 2.267469 0
|
| 153 |
+
O O119 1 0.58159401 0.50688716 0.62748472 1 -1.15776 0 -0.316845 -0.549293 0 2.269193 0
|
qmof_database/relaxed_structures/qmof-b27cc61.cif
ADDED
|
@@ -0,0 +1,114 @@
|
|
|
|
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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_ZnH14C18N4(ClO)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 8.61232169
|
| 5 |
+
_cell_length_b 9.48869971
|
| 6 |
+
_cell_length_c 13.50282443
|
| 7 |
+
_cell_angle_alpha 73.75898267
|
| 8 |
+
_cell_angle_beta 72.79704922
|
| 9 |
+
_cell_angle_gamma 66.56076283
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural ZnH14C18N4(ClO)2
|
| 12 |
+
_chemical_formula_sum 'Zn2 H28 C36 N8 Cl4 O4'
|
| 13 |
+
_cell_volume 950.43086486
|
| 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 |
+
Zn Zn0 1 0.48829394 0.44785001 0.26528713 1 0 0.566228 0.630809 0 2.651737 0
|
| 34 |
+
Zn Zn1 1 0.51170537 0.55215233 0.73471465 1 0 0.566281 0.630899 0 2.65162 0
|
| 35 |
+
H H2 1 0.81051787 0.43441189 0.10384574 1 0 0.116676 0.09248 0 0.992569 0
|
| 36 |
+
H H3 1 0.18948069 0.56558928 0.89615419 1 0 0.116683 0.092493 0 0.992565 0
|
| 37 |
+
H H4 1 0.12176238 0.38229295 0.09970863 1 0 0.112374 0.127142 0 0.994969 0
|
| 38 |
+
H H5 1 0.87823707 0.61770588 0.90029011 1 0 0.112384 0.127168 0 0.99495 0
|
| 39 |
+
H H6 1 0.21868858 0.30456547 0.27003035 1 0 0.09602 0.109046 0 1.057161 0
|
| 40 |
+
H H7 1 0.78131331 0.69543333 0.72996795 1 0 0.096018 0.109055 0 1.057155 0
|
| 41 |
+
H H8 1 0.69172892 0.34467653 0.43160048 1 0 0.114161 0.104512 0 1.033944 0
|
| 42 |
+
H H9 1 0.30827294 0.65532228 0.56840005 1 0 0.114151 0.104496 0 1.033949 0
|
| 43 |
+
H H10 1 0.12842097 0.29106756 0.45760421 1 0 0.289832 0.26828 0 1.00056 0
|
| 44 |
+
H H11 1 0.87157809 0.70892895 0.54239728 1 0 0.289821 0.268299 0 1.000556 0
|
| 45 |
+
H H12 1 0.05208714 0.38721463 0.60812712 1 0 0.094018 0.099223 0 1.043283 0
|
| 46 |
+
H H13 1 0.94790209 0.61278894 0.39187033 1 0 0.094046 0.099263 0 1.043312 0
|
| 47 |
+
H H14 1 0.14636871 0.34494503 0.77491608 1 0 0.097114 0.093042 0 1.063703 0
|
| 48 |
+
H H15 1 0.85362547 0.65505500 0.22508116 1 0 0.097107 0.093002 0 1.063753 0
|
| 49 |
+
H H16 1 0.09382581 0.89071048 0.86732382 1 0 0.099639 0.097641 0 1.035781 0
|
| 50 |
+
H H17 1 0.90617985 0.10928478 0.13267301 1 0 0.099641 0.097593 0 1.035844 0
|
| 51 |
+
H H18 1 0.99250153 0.93674331 0.70389786 1 0 0.099969 0.098287 0 1.048523 0
|
| 52 |
+
H H19 1 0.00750255 0.06324964 0.29609971 1 0 0.099974 0.09831 0 1.048409 0
|
| 53 |
+
H H20 1 0.29495803 0.86392720 0.93633854 1 0 0.289663 0.26269 0 1.010867 0
|
| 54 |
+
H H21 1 0.70504454 0.13607279 0.06366532 1 0 0.289659 0.262705 0 1.010757 0
|
| 55 |
+
H H22 1 0.32572511 0.12255276 0.08527606 1 0 0.108705 0.123761 0 1.030737 0
|
| 56 |
+
H H23 1 0.67428065 0.87745185 0.91472484 1 0 0.108714 0.123788 0 1.030704 0
|
| 57 |
+
H H24 1 0.43558720 0.00822685 0.25295344 1 0 0.112835 0.12317 0 0.981532 0
|
| 58 |
+
H H25 1 0.56441301 0.99177315 0.74704716 1 0 0.112835 0.123186 0 0.981381 0
|
| 59 |
+
H H26 1 0.49091745 0.72416153 0.32862764 1 0 0.120291 0.097877 0 0.983708 0
|
| 60 |
+
H H27 1 0.50907933 0.27584433 0.67137465 1 0 0.120297 0.097869 0 0.983719 0
|
| 61 |
+
H H28 1 0.34334330 0.66242833 0.08189171 1 0 0.107873 0.097086 0 1.0299 0
|
| 62 |
+
H H29 1 0.65665798 0.33757516 0.91811097 1 0 0.10792 0.097182 0 1.029808 0
|
| 63 |
+
C C30 1 0.85873427 0.40155316 0.17603207 1 0 0.040084 0.068677 0 3.941876 0
|
| 64 |
+
C C31 1 0.14126394 0.59844569 0.82396837 1 0 0.040073 0.068668 0 3.941857 0
|
| 65 |
+
C C32 1 0.03068417 0.37248983 0.17453527 1 0 -0.075186 -0.095433 0 3.976826 0
|
| 66 |
+
C C33 1 0.96931484 0.62751017 0.82546406 1 0 -0.075234 -0.095531 0 3.976911 0
|
| 67 |
+
C C34 1 0.08406413 0.32896898 0.26966161 1 0 -0.069297 -0.127537 0 3.905833 0
|
| 68 |
+
C C35 1 0.91593576 0.67102867 0.73033728 1 0 -0.069274 -0.127493 0 3.905823 0
|
| 69 |
+
C C36 1 0.96402958 0.31581059 0.36481975 1 0 0.109369 0.214753 0 4.015454 0
|
| 70 |
+
C C37 1 0.03597194 0.68418589 0.63517982 1 0 0.109399 0.214824 0 4.015367 0
|
| 71 |
+
C C38 1 0.79153873 0.35027833 0.36055267 1 0 0.046955 -0.000166 0 3.868084 0
|
| 72 |
+
C C39 1 0.20846194 0.64972048 0.63944585 1 0 0.046973 -0.000138 0 3.867942 0
|
| 73 |
+
C C40 1 0.94925352 0.18631956 0.55041691 1 0 0.246452 0.491965 0 4.095337 0
|
| 74 |
+
C C41 1 0.05074433 0.81367696 0.44958406 1 0 0.246555 0.492198 0 4.095051 0
|
| 75 |
+
C C42 1 0.02033019 0.16191082 0.64464196 1 0 -0.007533 -0.014786 0 3.951842 0
|
| 76 |
+
C C43 1 0.97966270 0.83808924 0.35535921 1 0 -0.007504 -0.014859 0 3.951753 0
|
| 77 |
+
C C44 1 0.06412866 0.27759415 0.66415873 1 0 -0.088813 -0.104143 0 3.967294 0
|
| 78 |
+
C C45 1 0.93586304 0.72240592 0.33584118 1 0 -0.088878 -0.104224 0 3.967287 0
|
| 79 |
+
C C46 1 0.11685930 0.25471033 0.75700336 1 0 -0.084096 -0.087485 0 3.966007 0
|
| 80 |
+
C C47 1 0.88313611 0.74528969 0.24299367 1 0 -0.084032 -0.087333 0 3.965944 0
|
| 81 |
+
C C48 1 0.13117345 0.11496777 0.83046092 1 0 -0.017711 -0.034517 0 3.991546 0
|
| 82 |
+
C C49 1 0.86882477 0.88503107 0.16953878 1 0 -0.017751 -0.03464 0 3.991683 0
|
| 83 |
+
C C50 1 0.08944763 0.99847605 0.81012339 1 0 -0.090624 -0.112356 0 3.985403 0
|
| 84 |
+
C C51 1 0.91055755 0.00152039 0.18987551 1 0 -0.090585 -0.112246 0 3.985416 0
|
| 85 |
+
C C52 1 0.03199220 0.02318614 0.71863634 1 0 -0.081282 -0.080926 0 3.947614 0
|
| 86 |
+
C C53 1 0.96801062 0.97680683 0.28136368 1 0 -0.081328 -0.080938 0 3.94762 0
|
| 87 |
+
C C54 1 0.18242845 0.10142082 0.93018319 1 0 0.238773 0.475317 0 4.122992 0
|
| 88 |
+
C C55 1 0.81757699 0.89858145 0.06981600 1 0 0.238712 0.4753 0 4.12295 0
|
| 89 |
+
C C56 1 0.32275230 0.90230032 0.07109688 1 0 0.105524 0.214419 0 4.008838 0
|
| 90 |
+
C C57 1 0.67725104 0.09770431 0.92890298 1 0 0.105437 0.214454 0 4.008759 0
|
| 91 |
+
C C58 1 0.35176704 0.99968363 0.11988581 1 0 -0.069297 -0.124331 0 3.898393 0
|
| 92 |
+
C C59 1 0.64823553 0.00031984 0.88011367 1 0 -0.069276 -0.124361 0 3.898425 0
|
| 93 |
+
C C60 1 0.41290270 0.93547326 0.21293448 1 0 -0.075693 -0.094181 0 3.976026 0
|
| 94 |
+
C C61 1 0.58709571 0.06453142 0.78706848 1 0 -0.075689 -0.094199 0 3.976151 0
|
| 95 |
+
C C62 1 0.44559349 0.77757889 0.25508547 1 0 0.04618 0.084052 0 3.925016 0
|
| 96 |
+
C C63 1 0.55440422 0.22242114 0.74491779 1 0 0.046189 0.084092 0 3.925205 0
|
| 97 |
+
C C64 1 0.36016604 0.74387920 0.11768522 1 0 0.041525 -0.005952 0 3.882272 0
|
| 98 |
+
C C65 1 0.63983891 0.25612425 0.88231679 1 0 0.041501 -0.006163 0 3.882267 0
|
| 99 |
+
N N66 1 0.74269783 0.39144663 0.26779468 1 0 -0.337393 -0.213172 0 3.642145 0
|
| 100 |
+
N N67 1 0.25730115 0.60855337 0.73220614 1 0 -0.337394 -0.213174 0 3.642001 0
|
| 101 |
+
N N68 1 0.01734155 0.27270233 0.46016306 1 0 -0.398088 -0.379193 0 3.577746 0
|
| 102 |
+
N N69 1 0.98265920 0.72729299 0.53983613 1 0 -0.398129 -0.379368 0 3.577765 0
|
| 103 |
+
N N70 1 0.26165407 0.95096242 0.97778443 1 0 -0.399477 -0.380827 0 3.608749 0
|
| 104 |
+
N N71 1 0.73835057 0.04903869 0.02221513 1 0 -0.399425 -0.38078 0 3.608626 0
|
| 105 |
+
N N72 1 0.42070305 0.68388567 0.20690343 1 0 -0.334584 -0.205765 0 3.624734 0
|
| 106 |
+
N N73 1 0.57929745 0.31611667 0.79309961 1 0 -0.334606 -0.205733 0 3.624786 0
|
| 107 |
+
Cl Cl74 1 0.48761839 0.33986179 0.13631946 1 0 -0.286362 -0.486389 0 1.27379 0
|
| 108 |
+
Cl Cl75 1 0.51237719 0.66014408 0.86368230 1 0 -0.286376 -0.486439 0 1.273797 0
|
| 109 |
+
Cl Cl76 1 0.34157148 0.39723687 0.42974697 1 0 -0.307069 -0.478165 0 1.198217 0
|
| 110 |
+
Cl Cl77 1 0.65842420 0.60276550 0.57025399 1 0 -0.307081 -0.478195 0 1.198187 0
|
| 111 |
+
O O78 1 0.83728070 0.13335176 0.55421548 1 0 -0.284095 -0.467106 0 2.114629 0
|
| 112 |
+
O O79 1 0.16271511 0.86664709 0.44578318 1 0 -0.28416 -0.467209 0 2.114521 0
|
| 113 |
+
O O80 1 0.15318248 0.21822628 0.96638596 1 0 -0.293669 -0.481804 0 2.121292 0
|
| 114 |
+
O O81 1 0.84682918 0.78177589 0.03360619 1 0 -0.293637 -0.481816 0 2.121044 0
|
qmof_database/relaxed_structures/qmof-b3e30a9.cif
ADDED
|
@@ -0,0 +1,116 @@
|
|
|
|
|
|
|
|
|
|
|
|
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|
|
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|
|
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|
|
|
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|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
|
| 1 |
+
# generated using pymatgen
|
| 2 |
+
data_AgH5C9(NO2)2
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 4.92278133
|
| 5 |
+
_cell_length_b 9.01209463
|
| 6 |
+
_cell_length_c 19.99583488
|
| 7 |
+
_cell_angle_alpha 89.99996112
|
| 8 |
+
_cell_angle_beta 90.00017107
|
| 9 |
+
_cell_angle_gamma 93.15646230
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural AgH5C9(NO2)2
|
| 12 |
+
_chemical_formula_sum 'Ag4 H20 C36 N8 O16'
|
| 13 |
+
_cell_volume 885.76080487
|
| 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_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 |
+
Ag Ag0 1 0.28850924 0.40462317 0.02321038 1 0 0.411759 0.397074 0 1.954631 0
|
| 34 |
+
Ag Ag1 1 0.21149066 0.09537471 0.52321002 1 0 0.411763 0.397086 0 1.954605 0
|
| 35 |
+
Ag Ag2 1 0.71149030 0.59537598 0.97678909 1 0 0.41177 0.397097 0 1.954626 0
|
| 36 |
+
Ag Ag3 1 0.78851293 0.90462446 0.47678894 1 0 0.411776 0.3971 0 1.954583 0
|
| 37 |
+
H H4 1 0.01584469 0.17500546 0.86783771 1 0 0.102494 0.115386 0 1.043352 0
|
| 38 |
+
H H5 1 0.48414948 0.32499532 0.36784073 1 0 0.102483 0.115395 0 1.0434 0
|
| 39 |
+
H H6 1 0.98414874 0.82499367 0.13216026 1 0 0.102487 0.115408 0 1.043382 0
|
| 40 |
+
H H7 1 0.51585402 0.67500274 0.63215824 1 0 0.102494 0.115418 0 1.04339 0
|
| 41 |
+
H H8 1 0.70555408 0.95859411 0.96565221 1 0 0.115876 0.146247 0 1.009288 0
|
| 42 |
+
H H9 1 0.79444321 0.54140966 0.46565318 1 0 0.115856 0.146219 0 1.009332 0
|
| 43 |
+
H H10 1 0.29443548 0.04140723 0.03434675 1 0 0.115867 0.146245 0 1.009242 0
|
| 44 |
+
H H11 1 0.20556436 0.45858842 0.53434529 1 0 0.115876 0.146257 0 1.009239 0
|
| 45 |
+
H H12 1 0.75879465 0.58329107 0.80698125 1 0 0.11625 0.146823 0 1.013639 0
|
| 46 |
+
H H13 1 0.74120258 0.91671066 0.30698156 1 0 0.116267 0.146847 0 1.013651 0
|
| 47 |
+
H H14 1 0.24119898 0.41671028 0.19301972 1 0 0.116262 0.146834 0 1.013645 0
|
| 48 |
+
H H15 1 0.25880315 0.08328963 0.69301941 1 0 0.116253 0.146813 0 1.01365 0
|
| 49 |
+
H H16 1 0.04212441 0.68248442 0.69738114 1 0 0.107481 0.131723 0 1.030441 0
|
| 50 |
+
H H17 1 0.45787484 0.81751694 0.19738165 1 0 0.107484 0.131731 0 1.03043 0
|
| 51 |
+
H H18 1 0.95786893 0.31751360 0.30261933 1 0 0.107492 0.131742 0 1.030437 0
|
| 52 |
+
H H19 1 0.54213321 0.18248669 0.80261932 1 0 0.107508 0.131777 0 1.030473 0
|
| 53 |
+
H H20 1 0.81542366 0.94939627 0.66408745 1 0 0.124065 0.108481 0 1.045792 0
|
| 54 |
+
H H21 1 0.68457397 0.55060675 0.16408734 1 0 0.124076 0.108507 0 1.045738 0
|
| 55 |
+
H H22 1 0.18457403 0.05060510 0.33591352 1 0 0.124056 0.108492 0 1.045758 0
|
| 56 |
+
H H23 1 0.31542982 0.44939465 0.83591313 1 0 0.124058 0.108493 0 1.045752 0
|
| 57 |
+
C C24 1 0.70606987 0.25977739 0.93405524 1 0 0.193366 0.587094 0 4.233291 0
|
| 58 |
+
C C25 1 0.79392795 0.24022495 0.43405715 1 0 0.193365 0.587062 0 4.233279 0
|
| 59 |
+
C C26 1 0.29392570 0.74022286 0.06594273 1 0 0.193438 0.587182 0 4.23313 0
|
| 60 |
+
C C27 1 0.20607574 0.75977533 0.56594232 1 0 0.19345 0.58721 0 4.233051 0
|
| 61 |
+
C C28 1 0.86383577 0.13944043 0.90495726 1 0 -0.079437 -0.160923 0 3.857399 0
|
| 62 |
+
C C29 1 0.63615551 0.36056081 0.40495851 1 0 -0.079414 -0.160901 0 3.857296 0
|
| 63 |
+
C C30 1 0.13615573 0.86055980 0.09504171 1 0 -0.079438 -0.160958 0 3.85733 0
|
| 64 |
+
C C31 1 0.36384799 0.63943725 0.59504046 1 0 -0.079449 -0.161016 0 3.857396 0
|
| 65 |
+
C C32 1 0.84754863 0.99746289 0.92661863 1 0 -0.083001 -0.167442 0 3.9803 0
|
| 66 |
+
C C33 1 0.65244625 0.50254202 0.42662101 1 0 -0.082987 -0.167428 0 3.980338 0
|
| 67 |
+
C C34 1 0.15244103 0.00253955 0.07337984 1 0 -0.082984 -0.167397 0 3.980285 0
|
| 68 |
+
C C35 1 0.34755928 0.49745605 0.57337846 1 0 -0.082988 -0.16736 0 3.98036 0
|
| 69 |
+
C C36 1 0.02619621 0.88945294 0.90215325 1 0 0.219431 0.345032 0 3.981012 0
|
| 70 |
+
C C37 1 0.47379949 0.61054928 0.40215533 1 0 0.219436 0.345002 0 3.981215 0
|
| 71 |
+
C C38 1 0.97379529 0.11054729 0.09784622 1 0 0.219448 0.344994 0 3.981105 0
|
| 72 |
+
C C39 1 0.52620604 0.38944879 0.59784514 1 0 0.219478 0.344991 0 3.981136 0
|
| 73 |
+
C C40 1 0.34162831 0.79740812 0.84311359 1 0 0.219925 0.276867 0 4.058432 0
|
| 74 |
+
C C41 1 0.15836862 0.70259306 0.34311491 1 0 0.219949 0.276864 0 4.058482 0
|
| 75 |
+
C C42 1 0.65837123 0.20259103 0.15688638 1 0 0.21995 0.276869 0 4.058387 0
|
| 76 |
+
C C43 1 0.84163101 0.29740721 0.65688556 1 0 0.219929 0.276787 0 4.058482 0
|
| 77 |
+
C C44 1 0.54716340 0.79002572 0.79317726 1 0 0.061388 0.079715 0 4.034978 0
|
| 78 |
+
C C45 1 0.95283530 0.70997159 0.29317780 1 0 0.06148 0.079875 0 4.034843 0
|
| 79 |
+
C C46 1 0.45283217 0.20997453 0.20682321 1 0 0.061378 0.07977 0 4.034944 0
|
| 80 |
+
C C47 1 0.04716820 0.29002647 0.70682317 1 0 0.061392 0.079791 0 4.034879 0
|
| 81 |
+
C C48 1 0.73176651 0.68481645 0.77930546 1 0 -0.100576 -0.17953 0 3.974111 0
|
| 82 |
+
C C49 1 0.76822825 0.81518419 0.27930682 1 0 -0.10065 -0.17961 0 3.974189 0
|
| 83 |
+
C C50 1 0.26822683 0.31518157 0.22069501 1 0 -0.100567 -0.179524 0 3.974224 0
|
| 84 |
+
C C51 1 0.23177554 0.18481721 0.72069465 1 0 -0.10057 -0.179518 0 3.974223 0
|
| 85 |
+
C C52 1 0.88114431 0.73798886 0.72242266 1 0 -0.118266 -0.176839 0 4.025208 0
|
| 86 |
+
C C53 1 0.61885596 0.76201299 0.22242393 1 0 -0.118279 -0.176852 0 4.025309 0
|
| 87 |
+
C C54 1 0.11885726 0.26201031 0.27757881 1 0 -0.118261 -0.176841 0 4.025306 0
|
| 88 |
+
C C55 1 0.38114579 0.23798840 0.77757804 1 0 -0.118276 -0.176868 0 4.025378 0
|
| 89 |
+
C C56 1 0.77860871 0.87089562 0.70475742 1 0 0.010272 0.069608 0 3.80379 0
|
| 90 |
+
C C57 1 0.72138728 0.62910623 0.20475731 1 0 0.010316 0.069716 0 3.803741 0
|
| 91 |
+
C C58 1 0.22138685 0.12910463 0.29524255 1 0 0.010288 0.069631 0 3.803773 0
|
| 92 |
+
C C59 1 0.27861448 0.37089516 0.79524266 1 0 0.01029 0.069615 0 3.803819 0
|
| 93 |
+
N N60 1 0.05139452 0.75167205 0.92229998 1 0 -0.226512 -0.202877 0 3.379275 0
|
| 94 |
+
N N61 1 0.44860539 0.74832905 0.42230100 1 0 -0.226525 -0.202884 0 3.379362 0
|
| 95 |
+
N N62 1 0.94859901 0.24832820 0.07770049 1 0 -0.226446 -0.202754 0 3.379329 0
|
| 96 |
+
N N63 1 0.55140217 0.25166902 0.57769997 1 0 -0.226495 -0.202849 0 3.379454 0
|
| 97 |
+
N N64 1 0.25414857 0.69175805 0.88466922 1 0 -0.216759 -0.243506 0 3.213065 0
|
| 98 |
+
N N65 1 0.24585312 0.80824532 0.38466908 1 0 -0.216807 -0.243553 0 3.213122 0
|
| 99 |
+
N N66 1 0.74584709 0.30824331 0.11533225 1 0 -0.216778 -0.243566 0 3.213144 0
|
| 100 |
+
N N67 1 0.75415454 0.19175387 0.61533139 1 0 -0.216792 -0.243512 0 3.213262 0
|
| 101 |
+
O O68 1 0.49145377 0.22537719 0.96720157 1 0 -0.322347 -0.504696 0 2.318949 0
|
| 102 |
+
O O69 1 0.00854566 0.27462350 0.46720326 1 0 -0.322364 -0.50469 0 2.318875 0
|
| 103 |
+
O O70 1 0.50854383 0.77462307 0.03279690 1 0 -0.322406 -0.504753 0 2.318834 0
|
| 104 |
+
O O71 1 0.99145794 0.72537567 0.53279571 1 0 -0.322401 -0.504726 0 2.318761 0
|
| 105 |
+
O O72 1 0.81127920 0.39041405 0.92279241 1 0 -0.327767 -0.522011 0 2.344384 0
|
| 106 |
+
O O73 1 0.68871442 0.10958829 0.42279329 1 0 -0.327737 -0.521964 0 2.344388 0
|
| 107 |
+
O O74 1 0.18871434 0.60958619 0.07720655 1 0 -0.327777 -0.522037 0 2.344378 0
|
| 108 |
+
O O75 1 0.31128917 0.89041088 0.57720618 1 0 -0.327779 -0.522026 0 2.344319 0
|
| 109 |
+
O O76 1 0.20806489 0.92524148 0.85155678 1 0 -0.092015 -0.159214 0 2.512192 0
|
| 110 |
+
O O77 1 0.29193621 0.57475971 0.35155873 1 0 -0.092015 -0.159197 0 2.512313 0
|
| 111 |
+
O O78 1 0.79193261 0.07475767 0.14844319 1 0 -0.092061 -0.159243 0 2.512186 0
|
| 112 |
+
O O79 1 0.70806952 0.42524058 0.64844224 1 0 -0.092042 -0.159195 0 2.512183 0
|
| 113 |
+
O O80 1 0.57490249 0.90498106 0.74781231 1 0 -0.115638 -0.087044 0 2.60773 0
|
| 114 |
+
O O81 1 0.92509411 0.59502185 0.24781236 1 0 -0.115701 -0.08723 0 2.607723 0
|
| 115 |
+
O O82 1 0.42509520 0.09502031 0.25218816 1 0 -0.115713 -0.087183 0 2.607647 0
|
| 116 |
+
O O83 1 0.07490755 0.40497842 0.75218811 1 0 -0.115699 -0.087153 0 2.607709 0
|
qmof_database/relaxed_structures/qmof-b8b1d35.cif
ADDED
|
@@ -0,0 +1,77 @@
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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_CuH5C6INO
|
| 3 |
+
_symmetry_space_group_name_H-M 'P 1'
|
| 4 |
+
_cell_length_a 4.04817311
|
| 5 |
+
_cell_length_b 7.56583771
|
| 6 |
+
_cell_length_c 12.09928275
|
| 7 |
+
_cell_angle_alpha 96.91238798
|
| 8 |
+
_cell_angle_beta 91.16799909
|
| 9 |
+
_cell_angle_gamma 100.17331547
|
| 10 |
+
_symmetry_Int_Tables_number 1
|
| 11 |
+
_chemical_formula_structural CuH5C6INO
|
| 12 |
+
_chemical_formula_sum 'Cu2 H10 C12 I2 N2 O2'
|
| 13 |
+
_cell_volume 361.76828984
|
| 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 |
+
Cu Cu0 1 0.27559397 0.08630827 0.45818527 1 0 0.226718 0 2.242564 0 0 0.151628 0 2.727839 0 0 0.164729 0 2.670569 0 0 0.241164 0.145504 0 2.765397 0
|
| 49 |
+
Cu Cu1 1 0.72442335 0.91369962 0.54181474 1 0 0.226786 0 2.242477 0 0 0.151645 0 2.727841 0 0 0.164687 0 2.670515 0 0 0.241156 0.145527 0 2.765389 0
|
| 50 |
+
H H2 1 0.89143403 0.93123267 0.24765087 1 0 0.074976 0 0.960874 0 0 0.080072 0 1.034258 0 0 0.083113 0 1.030359 0 0 0.106614 0.077634 0 1.037348 0
|
| 51 |
+
H H3 1 0.10859362 0.06876977 0.75235298 1 0 0.074954 0 0.960634 0 0 0.080068 0 1.034062 0 0 0.083108 0 1.030161 0 0 0.106634 0.077631 0 1.037144 0
|
| 52 |
+
H H4 1 0.73954200 0.03726798 0.06971023 1 0 0.111854 0 0.944645 0 0 0.121043 0 1.004836 0 0 0.124249 0 1.004403 0 0 0.10983 0.118881 0 1.005165 0
|
| 53 |
+
H H5 1 0.26045182 0.96272237 0.93029237 1 0 0.111841 0 0.944646 0 0 0.121044 0 1.004791 0 0 0.124228 0 1.004411 0 0 0.109829 0.118879 0 1.005118 0
|
| 54 |
+
H H6 1 0.00911723 0.34981095 0.03125486 1 0 0.111562 0 0.961798 0 0 0.115088 0 1.032812 0 0 0.119429 0 1.027725 0 0 0.109108 0.111993 0 1.036477 0
|
| 55 |
+
H H7 1 0.99085768 0.65018895 0.96874742 1 0 0.111485 0 0.961856 0 0 0.114998 0 1.032908 0 0 0.119332 0 1.02783 0 0 0.109073 0.111919 0 1.036542 0
|
| 56 |
+
H H8 1 0.56922410 0.40420905 0.34607902 1 0 0.080269 0 0.958546 0 0 0.086216 0 1.031302 0 0 0.089581 0 1.028398 0 0 0.097587 0.083209 0 1.034133 0
|
| 57 |
+
H H9 1 0.43076940 0.59580840 0.65391979 1 0 0.080227 0 0.95846 0 0 0.086165 0 1.03122 0 0 0.089528 0 1.028309 0 0 0.097591 0.083133 0 1.034068 0
|
| 58 |
+
H H10 1 0.68872098 0.64220476 0.23795812 1 0 0.020802 0 0.96574 0 0 0.025824 0 1.044653 0 0 0.02881 0 1.039518 0 0 0.082751 0.023121 0 1.048984 0
|
| 59 |
+
H H11 1 0.31127582 0.35779371 0.76204016 1 0 0.02082 0 0.965788 0 0 0.025879 0 1.044604 0 0 0.028822 0 1.0395 0 0 0.082756 0.023147 0 1.049001 0
|
| 60 |
+
C C12 1 0.00816885 0.06367789 0.22716172 1 0 0.151243 0 3.633504 0 0 0.116968 0 3.886037 0 0 0.126444 0 3.901081 0 0 0.050398 0.110235 0 3.876869 0
|
| 61 |
+
C C13 1 0.99185002 0.93632052 0.77284092 1 0 0.151449 0 3.633176 0 0 0.117088 0 3.885748 0 0 0.12656 0 3.900789 0 0 0.050426 0.110347 0 3.8766 0
|
| 62 |
+
C C14 1 0.92423575 0.12479190 0.12802927 1 0 -0.117611 0 3.713809 0 0 -0.12785 0 3.966284 0 0 -0.137256 0 3.988368 0 0 -0.078388 -0.1217 0 3.951565 0
|
| 63 |
+
C C15 1 0.07577145 0.87520111 0.87197036 1 0 -0.117701 0 3.71366 0 0 -0.127892 0 3.966148 0 0 -0.137301 0 3.988225 0 0 -0.078451 -0.121742 0 3.951424 0
|
| 64 |
+
C C16 1 0.07447378 0.29697589 0.10705340 1 0 -0.000988 0 3.650672 0 0 -0.033303 0 3.902545 0 0 -0.025614 0 3.917313 0 0 -0.054597 -0.03834 0 3.892418 0
|
| 65 |
+
C C17 1 0.92554289 0.70301574 0.89294458 1 0 -0.000854 0 3.650516 0 0 -0.033196 0 3.902418 0 0 -0.025496 0 3.91718 0 0 -0.054522 -0.038229 0 3.892296 0
|
| 66 |
+
C C18 1 0.31036918 0.40073182 0.18644922 1 0 -0.079782 0 3.805681 0 0 -0.052581 0 4.039151 0 0 -0.065818 0 4.066276 0 0 -0.024717 -0.043909 0 4.021432 0
|
| 67 |
+
C C19 1 0.68965245 0.59925979 0.81354799 1 0 -0.079891 0 3.805975 0 0 -0.052755 0 4.03947 0 0 -0.065993 0 4.066586 0 0 -0.024819 -0.044079 0 4.021737 0
|
| 68 |
+
C C20 1 0.38422709 0.32773527 0.28297935 1 0 0.113064 0 3.660628 0 0 0.074517 0 3.905532 0 0 0.082233 0 3.9241 0 0 0.046647 0.069236 0 3.894054 0
|
| 69 |
+
C C21 1 0.61578687 0.67226314 0.71702240 1 0 0.113169 0 3.660634 0 0 0.074666 0 3.90549 0 0 0.082389 0 3.924044 0 0 0.046709 0.069411 0 3.894014 0
|
| 70 |
+
C C22 1 0.48380793 0.58531371 0.17377793 1 0 0.332647 0 3.705172 0 0 0.287403 0 3.97872 0 0 0.30841 0 3.979854 0 0 0.09107 0.27216 0 3.979464 0
|
| 71 |
+
C C23 1 0.51617648 0.41469158 0.82621823 1 0 0.332729 0 3.705325 0 0 0.287563 0 3.978746 0 0 0.308603 0 3.979889 0 0 0.091222 0.272318 0 3.979469 0
|
| 72 |
+
I I24 1 0.16825569 0.73468820 0.43687718 1 0 -0.33727 0 1.853264 0 0 -0.288625 0 2.334333 0 0 -0.307792 0 2.29075 0 0 -0.160971 -0.273196 0 2.364513 0
|
| 73 |
+
I I25 1 0.83171806 0.26532254 0.56312506 1 0 -0.33723 0 1.853196 0 0 -0.288602 0 2.334269 0 0 -0.307746 0 2.290623 0 0 -0.160938 -0.273162 0 2.364456 0
|
| 74 |
+
N N26 1 0.23339416 0.16334012 0.30446922 1 0 -0.265716 0 3.352581 0 0 -0.189215 0 3.634389 0 0 -0.204405 0 3.645073 0 0 -0.359369 -0.180251 0 3.628157 0
|
| 75 |
+
N N27 1 0.76661125 0.83666239 0.69553523 1 0 -0.265871 0 3.352617 0 0 -0.189352 0 3.634421 0 0 -0.204528 0 3.645079 0 0 -0.359418 -0.180388 0 3.628166 0
|
| 76 |
+
O O28 1 0.41826958 0.67323430 0.09964792 1 0 -0.421793 0 1.95844 0 0 -0.367197 0 2.167537 0 0 -0.386096 0 2.166219 0 0 -0.257123 -0.354592 0 2.168963 0
|
| 77 |
+
O O29 1 0.58169093 0.32675887 0.90034544 1 0 -0.421887 0 1.958414 0 0 -0.367306 0 2.167441 0 0 -0.38621 0 2.166111 0 0 -0.257252 -0.354696 0 2.168861 0
|