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QMOF_dataset

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  1. qmof_database/relaxed_structures/qmof-0036445.cif +115 -0
  2. qmof_database/relaxed_structures/qmof-01ddc61.cif +145 -0
  3. qmof_database/relaxed_structures/qmof-0565e78.cif +173 -0
  4. qmof_database/relaxed_structures/qmof-0c75beb.cif +115 -0
  5. qmof_database/relaxed_structures/qmof-0e45b30.cif +113 -0
  6. qmof_database/relaxed_structures/qmof-10f4743.cif +181 -0
  7. qmof_database/relaxed_structures/qmof-129e3a9.cif +159 -0
  8. qmof_database/relaxed_structures/qmof-14990b5.cif +195 -0
  9. qmof_database/relaxed_structures/qmof-14b170b.cif +101 -0
  10. qmof_database/relaxed_structures/qmof-1991ed6.cif +115 -0
  11. qmof_database/relaxed_structures/qmof-1c18108.cif +103 -0
  12. qmof_database/relaxed_structures/qmof-204eab0.cif +204 -0
  13. qmof_database/relaxed_structures/qmof-20ecd02.cif +109 -0
  14. qmof_database/relaxed_structures/qmof-2131538.cif +58 -0
  15. qmof_database/relaxed_structures/qmof-2aadb21.cif +175 -0
  16. qmof_database/relaxed_structures/qmof-32d32f9.cif +241 -0
  17. qmof_database/relaxed_structures/qmof-34f7631.cif +135 -0
  18. qmof_database/relaxed_structures/qmof-3ec17f9.cif +183 -0
  19. qmof_database/relaxed_structures/qmof-419d66a.cif +95 -0
  20. qmof_database/relaxed_structures/qmof-4233c23.cif +103 -0
  21. qmof_database/relaxed_structures/qmof-440e04a.cif +103 -0
  22. qmof_database/relaxed_structures/qmof-4432ff1.cif +147 -0
  23. qmof_database/relaxed_structures/qmof-46598be.cif +197 -0
  24. qmof_database/relaxed_structures/qmof-4b8c0f7.cif +143 -0
  25. qmof_database/relaxed_structures/qmof-59256e9.cif +147 -0
  26. qmof_database/relaxed_structures/qmof-621adc5.cif +189 -0
  27. qmof_database/relaxed_structures/qmof-643a687.cif +95 -0
  28. qmof_database/relaxed_structures/qmof-6ab301c.cif +104 -0
  29. qmof_database/relaxed_structures/qmof-6f4079e.cif +176 -0
  30. qmof_database/relaxed_structures/qmof-7003637.cif +98 -0
  31. qmof_database/relaxed_structures/qmof-74b0bf9.cif +131 -0
  32. qmof_database/relaxed_structures/qmof-755604a.cif +115 -0
  33. qmof_database/relaxed_structures/qmof-7833495.cif +107 -0
  34. qmof_database/relaxed_structures/qmof-7981e56.cif +132 -0
  35. qmof_database/relaxed_structures/qmof-7a9d846.cif +72 -0
  36. qmof_database/relaxed_structures/qmof-7c0b0e1.cif +125 -0
  37. qmof_database/relaxed_structures/qmof-855c443.cif +149 -0
  38. qmof_database/relaxed_structures/qmof-8625e5f.cif +337 -0
  39. qmof_database/relaxed_structures/qmof-87a7ada.cif +143 -0
  40. qmof_database/relaxed_structures/qmof-89c9846.cif +179 -0
  41. qmof_database/relaxed_structures/qmof-89eb540.cif +141 -0
  42. qmof_database/relaxed_structures/qmof-8df56c1.cif +147 -0
  43. qmof_database/relaxed_structures/qmof-91c9eea.cif +155 -0
  44. qmof_database/relaxed_structures/qmof-97904af.cif +137 -0
  45. qmof_database/relaxed_structures/qmof-97b8ee9.cif +81 -0
  46. qmof_database/relaxed_structures/qmof-97fc651.cif +151 -0
  47. qmof_database/relaxed_structures/qmof-9911345.cif +106 -0
  48. qmof_database/relaxed_structures/qmof-9a67fd7.cif +160 -0
  49. qmof_database/relaxed_structures/qmof-a1f7295.cif +213 -0
  50. qmof_database/relaxed_structures/qmof-a2ee661.cif +180 -0
qmof_database/relaxed_structures/qmof-0036445.cif ADDED
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1
+ # generated using pymatgen
2
+ data_LiP2H13(C2O)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.37216397
5
+ _cell_length_b 8.50103154
6
+ _cell_length_c 15.17978551
7
+ _cell_angle_alpha 79.87751376
8
+ _cell_angle_beta 90.09237096
9
+ _cell_angle_gamma 89.54078286
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural LiP2H13(C2O)6
12
+ _chemical_formula_sum 'Li2 P4 H26 C24 O12'
13
+ _cell_volume 682.42865806
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Li Li0 1 0.75160940 0.99422081 0.99994823 1 0 0.870242 0 0.391515 0 0 0.845563 0 0.469901 0 0 0.851894 0 0.457696 0 0 0.550426 0.840916 0 0.47876 0
49
+ Li Li1 1 0.24838690 0.00577877 0.00005184 1 0 0.870216 0 0.391545 0 0 0.845538 0 0.469928 0 0 0.851869 0 0.457723 0 0 0.550423 0.840895 0 0.478786 0
50
+ P P2 1 0.99140986 0.77770273 0.88070637 1 0 1.524144 0 4.750771 0 0 1.361758 0 5.250806 0 0 1.41165 0 5.209057 0 0 0.399144 1.32705 0 5.279259 0
51
+ P P3 1 0.00859015 0.22229564 0.11929314 1 0 1.524094 0 4.750881 0 0 1.361731 0 5.250902 0 0 1.411621 0 5.209158 0 0 0.399138 1.327026 0 5.27935 0
52
+ P P4 1 0.51644631 0.69785429 0.11568173 1 0 1.546449 0 4.689694 0 0 1.382805 0 5.187799 0 0 1.433111 0 5.145188 0 0 0.417466 1.347867 0 5.21692 0
53
+ P P5 1 0.48354817 0.30214650 0.88431954 1 0 1.546495 0 4.689453 0 0 1.382823 0 5.187568 0 0 1.43313 0 5.144957 0 0 0.417492 1.347885 0 5.216684 0
54
+ H H6 1 0.67603878 0.61086030 0.89537721 1 0 0.439104 0 0.860509 0 0 0.405135 0 0.927502 0 0 0.41651 0 0.911088 0 0 0.318476 0.397217 0 0.938908 0
55
+ H H7 1 0.32395934 0.38914286 0.10462184 1 0 0.439076 0 0.860552 0 0 0.405108 0 0.927543 0 0 0.416484 0 0.91113 0 0 0.318445 0.397191 0 0.938948 0
56
+ H H8 1 0.82566311 0.52639652 0.10329405 1 0 0.451742 0 0.849588 0 0 0.412556 0 0.924729 0 0 0.424732 0 0.907412 0 0 0.313083 0.404056 0 0.936782 0
57
+ H H9 1 0.17433324 0.47359948 0.89670702 1 0 0.451814 0 0.849485 0 0 0.412603 0 0.924666 0 0 0.424782 0 0.907344 0 0 0.313111 0.404106 0 0.936714 0
58
+ H H10 1 0.26507839 0.61510726 0.00688401 1 0 0.46493 0 0.834872 0 0 0.423296 0 0.913149 0 0 0.436511 0 0.894446 0 0 0.318013 0.414153 0 0.926043 0
59
+ H H11 1 0.73491234 0.38489115 0.99311619 1 0 0.464873 0 0.834956 0 0 0.423235 0 0.913239 0 0 0.436451 0 0.894535 0 0 0.317992 0.414093 0 0.926134 0
60
+ H H12 1 0.79201251 0.70305089 0.71314103 1 0 0.089504 0 0.974356 0 0 0.097841 0 1.040118 0 0 0.099929 0 1.040628 0 0 0.099373 0.096301 0 1.039818 0
61
+ H H13 1 0.20798945 0.29694629 0.28686123 1 0 0.089517 0 0.974407 0 0 0.097854 0 1.040164 0 0 0.099938 0 1.040678 0 0 0.099353 0.096317 0 1.039861 0
62
+ H H14 1 0.93745122 0.76951762 0.55613222 1 0 0.081995 0 0.957443 0 0 0.095076 0 1.014884 0 0 0.097533 0 1.014618 0 0 0.097339 0.093341 0 1.015157 0
63
+ H H15 1 0.06253764 0.23048676 0.44386805 1 0 0.081988 0 0.957443 0 0 0.095048 0 1.014901 0 0 0.097503 0 1.014638 0 0 0.097323 0.093313 0 1.015175 0
64
+ H H16 1 0.31928232 0.93078313 0.51956888 1 0 0.079747 0 0.968796 0 0 0.091657 0 1.03101 0 0 0.094078 0 1.030067 0 0 0.096719 0.08993 0 1.031711 0
65
+ H H17 1 0.68070463 0.06922126 0.48043007 1 0 0.079771 0 0.968833 0 0 0.091704 0 1.031019 0 0 0.094125 0 1.030077 0 0 0.096754 0.089978 0 1.031724 0
66
+ H H18 1 0.55253760 0.03072686 0.64152562 1 0 0.081697 0 0.976898 0 0 0.090525 0 1.042422 0 0 0.092346 0 1.043714 0 0 0.095041 0.089215 0 1.041616 0
67
+ H H19 1 0.44746419 0.96927149 0.35847125 1 0 0.081688 0 0.976967 0 0 0.090504 0 1.042496 0 0 0.092325 0 1.043788 0 0 0.095039 0.089197 0 1.041682 0
68
+ H H20 1 0.40475304 0.96620788 0.79798624 1 0 0.101877 0 0.950799 0 0 0.111697 0 1.013351 0 0 0.114725 0 1.011811 0 0 0.11503 0.109502 0 1.014544 0
69
+ H H21 1 0.59525809 0.03379045 0.20201193 1 0 0.101918 0 0.950701 0 0 0.111748 0 1.013255 0 0 0.114775 0 1.011716 0 0 0.115048 0.109553 0 1.014446 0
70
+ H H22 1 0.69068713 0.49844440 0.28099044 1 0 0.092489 0 0.964674 0 0 0.101306 0 1.02916 0 0 0.103541 0 1.029464 0 0 0.101527 0.09968 0 1.029004 0
71
+ H H23 1 0.30931290 0.50155397 0.71900973 1 0 0.092503 0 0.964657 0 0 0.101318 0 1.029143 0 0 0.103551 0 1.02945 0 0 0.101516 0.099697 0 1.028979 0
72
+ H H24 1 0.51650222 0.44814776 0.43426719 1 0 0.079475 0 0.977471 0 0 0.090085 0 1.040628 0 0 0.092123 0 1.041003 0 0 0.096075 0.088612 0 1.040483 0
73
+ H H25 1 0.48350716 0.55185777 0.56573487 1 0 0.079436 0 0.977379 0 0 0.090024 0 1.040577 0 0 0.092061 0 1.040948 0 0 0.096033 0.088558 0 1.040425 0
74
+ H H26 1 0.13869026 0.59738219 0.46976103 1 0 0.074441 0 0.978569 0 0 0.085058 0 1.04359 0 0 0.08764 0 1.042107 0 0 0.095188 0.0832 0 1.044703 0
75
+ H H27 1 0.86132097 0.40262572 0.53024079 1 0 0.074448 0 0.978444 0 0 0.085072 0 1.043465 0 0 0.087654 0 1.041981 0 0 0.095195 0.083217 0 1.044573 0
76
+ H H28 1 0.93389457 0.79537191 0.35047184 1 0 0.083618 0 0.979104 0 0 0.09325 0 1.04148 0 0 0.094975 0 1.043161 0 0 0.095476 0.092012 0 1.040417 0
77
+ H H29 1 0.06610735 0.20462885 0.64952941 1 0 0.083609 0 0.979105 0 0 0.093227 0 1.041494 0 0 0.094952 0 1.043169 0 0 0.095465 0.091992 0 1.040427 0
78
+ H H30 1 0.10313665 0.84198628 0.19623463 1 0 0.104601 0 0.955581 0 0 0.113282 0 1.019669 0 0 0.116372 0 1.018072 0 0 0.116876 0.111026 0 1.020885 0
79
+ H H31 1 0.89685967 0.15800972 0.80376579 1 0 0.104624 0 0.955564 0 0 0.113306 0 1.019651 0 0 0.116395 0 1.018059 0 0 0.116892 0.111057 0 1.020861 0
80
+ C C32 1 0.08978249 0.82927560 0.76585757 1 0 -0.263517 0 3.772171 0 0 -0.219287 0 4.009466 0 0 -0.230146 0 4.032117 0 0 -0.022998 -0.212083 0 3.994309 0
81
+ C C33 1 0.91022315 0.17072276 0.23414324 1 0 -0.263516 0 3.772172 0 0 -0.219306 0 4.009501 0 0 -0.230166 0 4.032154 0 0 -0.023039 -0.212092 0 3.994329 0
82
+ C C34 1 0.95956279 0.77366602 0.69743668 1 0 -0.045537 0 3.775029 0 0 -0.067121 0 4.014772 0 0 -0.06658 0 4.037249 0 0 -0.084575 -0.067244 0 3.999483 0
83
+ C C35 1 0.04044278 0.22633353 0.30256204 1 0 -0.045561 0 3.7751 0 0 -0.067127 0 4.01482 0 0 -0.066581 0 4.037297 0 0 -0.084525 -0.067255 0 3.999528 0
84
+ C C36 1 0.04223242 0.81086418 0.60915171 1 0 -0.086209 0 3.785991 0 0 -0.096649 0 4.034789 0 0 -0.100769 0 4.057624 0 0 -0.095304 -0.093913 0 4.019234 0
85
+ C C37 1 0.95776205 0.18913780 0.39084944 1 0 -0.086206 0 3.786001 0 0 -0.096626 0 4.034811 0 0 -0.100745 0 4.057644 0 0 -0.095301 -0.093892 0 4.019265 0
86
+ C C38 1 0.25599843 0.90239034 0.58873378 1 0 -0.07462 0 3.779578 0 0 -0.088242 0 4.024401 0 0 -0.088654 0 4.045289 0 0 -0.092851 -0.087757 0 4.010101 0
87
+ C C39 1 0.74399593 0.09761043 0.41126354 1 0 -0.074604 0 3.77971 0 0 -0.088247 0 4.024518 0 0 -0.088659 0 4.045407 0 0 -0.092845 -0.087764 0 4.010228 0
88
+ C C40 1 0.38624743 0.95832047 0.65674669 1 0 -0.083991 0 3.769515 0 0 -0.092872 0 4.015997 0 0 -0.096329 0 4.037713 0 0 -0.093508 -0.090566 0 4.001233 0
89
+ C C41 1 0.61375257 0.04167910 0.34325270 1 0 -0.08399 0 3.769539 0 0 -0.092845 0 4.016032 0 0 -0.096301 0 4.037745 0 0 -0.093526 -0.090543 0 4.001267 0
90
+ C C42 1 0.30348249 0.92242012 0.74503934 1 0 -0.017569 0 3.71513 0 0 -0.041979 0 3.957687 0 0 -0.040802 0 3.977779 0 0 -0.069506 -0.042641 0 3.944119 0
91
+ C C43 1 0.69652490 0.07757583 0.25495776 1 0 -0.017628 0 3.714931 0 0 -0.042066 0 3.95753 0 0 -0.040888 0 3.977619 0 0 -0.069534 -0.042729 0 3.943958 0
92
+ C C44 1 0.40705520 0.67262875 0.22886704 1 0 -0.273679 0 3.783361 0 0 -0.228669 0 4.021012 0 0 -0.240046 0 4.044005 0 0 -0.02288 -0.221066 0 4.005522 0
93
+ C C45 1 0.59294484 0.32736962 0.77113313 1 0 -0.27371 0 3.783384 0 0 -0.228692 0 4.021049 0 0 -0.240072 0 4.044042 0 0 -0.022884 -0.221084 0 4.005558 0
94
+ C C46 1 0.52395746 0.56244148 0.29615370 1 0 -0.038182 0 3.764539 0 0 -0.060926 0 4.003872 0 0 -0.060124 0 4.025722 0 0 -0.080018 -0.061266 0 3.988973 0
95
+ C C47 1 0.47604257 0.43755808 0.70384635 1 0 -0.038268 0 3.764603 0 0 -0.061019 0 4.003936 0 0 -0.060217 0 4.025785 0 0 -0.080047 -0.06136 0 3.989036 0
96
+ C C48 1 0.42668791 0.53541325 0.38259188 1 0 -0.084452 0 3.778363 0 0 -0.093079 0 4.022227 0 0 -0.096988 0 4.044684 0 0 -0.095954 -0.090464 0 4.006923 0
97
+ C C49 1 0.57331776 0.46458989 0.61741044 1 0 -0.084338 0 3.778216 0 0 -0.092944 0 4.022076 0 0 -0.096848 0 4.044527 0 0 -0.095875 -0.090339 0 4.00677 0
98
+ C C50 1 0.21463035 0.61883241 0.40216032 1 0 -0.074783 0 3.781892 0 0 -0.088729 0 4.027261 0 0 -0.089256 0 4.04798 0 0 -0.091807 -0.088167 0 4.013095 0
99
+ C C51 1 0.78537531 0.38116954 0.59784146 1 0 -0.074746 0 3.781726 0 0 -0.088697 0 4.027087 0 0 -0.089225 0 4.047806 0 0 -0.091784 -0.088131 0 4.012915 0
100
+ C C52 1 0.09917399 0.72991983 0.33544839 1 0 -0.074004 0 3.757044 0 0 -0.082335 0 4.001462 0 0 -0.086002 0 4.023848 0 0 -0.089763 -0.079914 0 3.986243 0
101
+ C C53 1 0.90082609 0.27008094 0.66455352 1 0 -0.074059 0 3.757107 0 0 -0.082383 0 4.001535 0 0 -0.086048 0 4.023918 0 0 -0.089786 -0.079965 0 3.986319 0
102
+ C C54 1 0.19430481 0.75674707 0.24870672 1 0 -0.016076 0 3.711494 0 0 -0.041229 0 3.954273 0 0 -0.039918 0 3.974455 0 0 -0.068975 -0.041945 0 3.940625 0
103
+ C C55 1 0.80569337 0.24325011 0.75129358 1 0 -0.016095 0 3.711574 0 0 -0.041254 0 3.954358 0 0 -0.039941 0 3.974536 0 0 -0.069 -0.041975 0 3.940721 0
104
+ O O56 1 0.70843413 0.72838088 0.87650455 1 0 -0.744149 0 2.020513 0 0 -0.676848 0 2.255679 0 0 -0.696727 0 2.229871 0 0 -0.37134 -0.66289 0 2.273272 0
105
+ O O57 1 0.29156771 0.27161987 0.12349406 1 0 -0.74412 0 2.020541 0 0 -0.676829 0 2.255708 0 0 -0.696711 0 2.229904 0 0 -0.371323 -0.662877 0 2.273306 0
106
+ O O58 1 0.14598418 0.63129429 0.92544497 1 0 -0.836478 0 2.041304 0 0 -0.746158 0 2.280448 0 0 -0.772825 0 2.25928 0 0 -0.35208 -0.727436 0 2.29464 0
107
+ O O59 1 0.85401586 0.36870648 0.07455562 1 0 -0.836417 0 2.041264 0 0 -0.746101 0 2.280389 0 0 -0.772758 0 2.259215 0 0 -0.352068 -0.72738 0 2.294579 0
108
+ O O60 1 0.01110716 0.92043364 0.92695323 1 0 -0.959892 0 1.911249 0 0 -0.901245 0 2.173963 0 0 -0.92141 0 2.150395 0 0 -0.490745 -0.886972 0 2.18998 0
109
+ O O61 1 0.98889284 0.07956712 0.07304605 1 0 -0.959892 0 1.911343 0 0 -0.901257 0 2.17407 0 0 -0.921422 0 2.150504 0 0 -0.490757 -0.886985 0 2.190085 0
110
+ O O62 1 0.79311626 0.63816958 0.11969168 1 0 -0.754497 0 2.016242 0 0 -0.683473 0 2.255233 0 0 -0.70435 0 2.22937 0 0 -0.363654 -0.668807 0 2.272808 0
111
+ O O63 1 0.20688188 0.36182641 0.88030742 1 0 -0.754555 0 2.016208 0 0 -0.683464 0 2.255168 0 0 -0.704338 0 2.229295 0 0 -0.36365 -0.668804 0 2.272754 0
112
+ O O64 1 0.35704316 0.57857499 0.07068105 1 0 -0.792681 0 2.097983 0 0 -0.703125 0 2.328781 0 0 -0.728051 0 2.303819 0 0 -0.360378 -0.685974 0 2.345982 0
113
+ O O65 1 0.64295133 0.42142221 0.92932057 1 0 -0.792636 0 2.098004 0 0 -0.703072 0 2.328804 0 0 -0.728005 0 2.303847 0 0 -0.360364 -0.685919 0 2.346005 0
114
+ O O66 1 0.49229604 0.86805695 0.06845422 1 0 -0.945731 0 1.911412 0 0 -0.888912 0 2.175372 0 0 -0.908682 0 2.151424 0 0 -0.478903 -0.874969 0 2.191675 0
115
+ O O67 1 0.50770032 0.13193905 0.93154751 1 0 -0.945737 0 1.911222 0 0 -0.888929 0 2.175202 0 0 -0.908701 0 2.151255 0 0 -0.478927 -0.874983 0 2.191504 0
qmof_database/relaxed_structures/qmof-01ddc61.cif ADDED
@@ -0,0 +1,145 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_HoH18C18(NO2)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.84784529
5
+ _cell_length_b 10.28774509
6
+ _cell_length_c 11.01027163
7
+ _cell_angle_alpha 77.32195084
8
+ _cell_angle_beta 76.51346280
9
+ _cell_angle_gamma 65.63939137
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural HoH18C18(NO2)4
12
+ _chemical_formula_sum 'Ho2 H36 C36 N8 O16'
13
+ _cell_volume 978.52476322
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
+ Ho Ho0 1 0.05546751 0.77206801 0.17559123 1 0 2.230176 0 1.672321 0 0 2.089128 0 2.151357 0 0 2.218204 0 1.959003 0 0 1.534757 2.051174 0 2.18495 0
49
+ Ho Ho1 1 0.94453468 0.22793094 0.82440808 1 0 2.23012 0 1.672224 0 0 2.089031 0 2.151322 0 0 2.218145 0 1.958904 0 0 1.534721 2.05109 0 2.184896 0
50
+ H H2 1 0.33616203 0.15153356 0.83949021 1 0 0.107035 0 0.975224 0 0 0.114138 0 1.040089 0 0 0.117786 0 1.037964 0 0 0.107215 0.111377 0 1.041941 0
51
+ H H3 1 0.66384016 0.84846540 0.16051092 1 0 0.106991 0 0.975191 0 0 0.114117 0 1.040035 0 0 0.117766 0 1.037913 0 0 0.107232 0.111355 0 1.041885 0
52
+ H H4 1 0.39310193 0.87133260 0.19152439 1 0 0.103495 0 0.954665 0 0 0.110295 0 1.020885 0 0 0.114081 0 1.018278 0 0 0.105605 0.107434 0 1.022948 0
53
+ H H5 1 0.60689922 0.12866637 0.80847696 1 0 0.103506 0 0.954639 0 0 0.110318 0 1.020839 0 0 0.114097 0 1.018244 0 0 0.105601 0.107453 0 1.022903 0
54
+ H H6 1 0.56565050 0.58967990 0.27435505 1 0 0.10587 0 0.931211 0 0 0.119227 0 0.98329 0 0 0.122961 0 0.980931 0 0 0.109668 0.116665 0 0.984796 0
55
+ H H7 1 0.43434081 0.41032017 0.72565175 1 0 0.105912 0 0.931119 0 0 0.11921 0 0.983275 0 0 0.122946 0 0.980913 0 0 0.109646 0.11665 0 0.984781 0
56
+ H H8 1 0.24305208 0.49629050 0.58182799 1 0 0.114706 0 0.955769 0 0 0.118912 0 1.024633 0 0 0.123253 0 1.021472 0 0 0.108754 0.11592 0 1.02681 0
57
+ H H9 1 0.75694218 0.50370740 0.41817683 1 0 0.114689 0 0.955738 0 0 0.11892 0 1.024563 0 0 0.123259 0 1.021404 0 0 0.108751 0.115897 0 1.02678 0
58
+ H H10 1 0.70638008 0.08271936 0.49390637 1 0 0.10665 0 0.931038 0 0 0.11925 0 0.984021 0 0 0.123062 0 0.981621 0 0 0.110266 0.116654 0 0.985604 0
59
+ H H11 1 0.29362125 0.91728174 0.50609176 1 0 0.106676 0 0.931049 0 0 0.11927 0 0.984038 0 0 0.123093 0 0.981626 0 0 0.110268 0.116674 0 0.98562 0
60
+ H H12 1 0.55110109 0.79779224 0.38531246 1 0 0.095605 0 0.976685 0 0 0.104483 0 1.04173 0 0 0.106827 0 1.04155 0 0 0.102062 0.102562 0 1.04239 0
61
+ H H13 1 0.44889982 0.20220993 0.61468553 1 0 0.095616 0 0.976715 0 0 0.104508 0 1.041721 0 0 0.10685 0 1.041554 0 0 0.102101 0.102592 0 1.042371 0
62
+ H H14 1 0.53644706 0.85934409 0.73249619 1 0 0.051611 0 0.964589 0 0 0.064635 0 1.033825 0 0 0.063558 0 1.037281 0 0 0.095258 0.064547 0 1.032808 0
63
+ H H15 1 0.46355679 0.14065592 0.26750073 1 0 0.05163 0 0.964582 0 0 0.064671 0 1.033829 0 0 0.063585 0 1.037281 0 0 0.095268 0.064584 0 1.032811 0
64
+ H H16 1 0.58220489 0.69050445 0.68377246 1 0 0.053983 0 0.942362 0 0 0.067838 0 1.00676 0 0 0.067458 0 1.008288 0 0 0.09456 0.067873 0 1.005775 0
65
+ H H17 1 0.41779792 0.30949557 0.31622468 1 0 0.053989 0 0.942385 0 0 0.067872 0 1.006782 0 0 0.067484 0 1.008303 0 0 0.09456 0.067905 0 1.005792 0
66
+ H H18 1 0.67554772 0.56890251 0.87471288 1 0 0.067149 0 0.962083 0 0 0.0753 0 1.032678 0 0 0.076202 0 1.032958 0 0 0.10375 0.074054 0 1.033569 0
67
+ H H19 1 0.32445466 0.43109859 0.12528503 1 0 0.067195 0 0.962089 0 0 0.075355 0 1.032663 0 0 0.076255 0 1.032947 0 0 0.10377 0.074108 0 1.033552 0
68
+ H H20 1 0.63636102 0.73816212 0.92026714 1 0 0.058354 0 0.947306 0 0 0.07129 0 1.01163 0 0 0.071086 0 1.013377 0 0 0.097188 0.071489 0 1.010042 0
69
+ H H21 1 0.36364345 0.26183897 0.07972943 1 0 0.058334 0 0.947231 0 0 0.071288 0 1.011545 0 0 0.071083 0 1.013291 0 0 0.097184 0.071487 0 1.009961 0
70
+ H H22 1 0.98283045 0.25313792 0.44996804 1 0 0.087097 0 0.942476 0 0 0.101657 0 1.001934 0 0 0.103069 0 1.001352 0 0 0.109974 0.100673 0 1.002226 0
71
+ H H23 1 0.01717278 0.74686104 0.55003287 1 0 0.087077 0 0.942459 0 0 0.10164 0 1.001934 0 0 0.103053 0 1.001349 0 0 0.109952 0.10065 0 1.002224 0
72
+ H H24 1 0.16030378 0.18467832 0.34899354 1 0 0.051534 0 0.924648 0 0 0.069029 0 0.98505 0 0 0.069026 0 0.985998 0 0 0.096368 0.06869 0 0.984798 0
73
+ H H25 1 0.83969755 0.81532278 0.65100459 1 0 0.05152 0 0.924655 0 0 0.06902 0 0.985062 0 0 0.069017 0 0.986007 0 0 0.096369 0.068679 0 0.984813 0
74
+ H H26 1 0.00707162 0.14823521 0.22678980 1 0 0.096633 0 0.952334 0 0 0.111469 0 1.008974 0 0 0.11322 0 1.008004 0 0 0.113688 0.110249 0 1.009525 0
75
+ H H27 1 0.99292805 0.85176483 0.77321072 1 0 0.096637 0 0.952326 0 0 0.111472 0 1.00896 0 0 0.113224 0 1.007993 0 0 0.113693 0.110251 0 1.009511 0
76
+ H H28 1 0.84174838 0.29245193 0.28315631 1 0 0.052723 0 0.942462 0 0 0.064425 0 1.013047 0 0 0.064838 0 1.013196 0 0 0.096312 0.064162 0 1.012911 0
77
+ H H29 1 0.15825215 0.70754596 0.71684539 1 0 0.052726 0 0.942478 0 0 0.06443 0 1.01305 0 0 0.064845 0 1.0132 0 0 0.096301 0.064167 0 1.01291 0
78
+ H H30 1 0.44814539 0.63305884 0.06658836 1 0 0.326442 0 0.91316 0 0 0.310004 0 0.971164 0 0 0.318261 0 0.963982 0 0 0.318266 0.304301 0 0.975975 0
79
+ H H31 1 0.55185784 0.36694011 0.93341073 1 0 0.326416 0 0.913168 0 0 0.310002 0 0.971152 0 0 0.318259 0 0.963969 0 0 0.318233 0.304298 0 0.975968 0
80
+ H H32 1 0.28343981 0.85444148 0.74910137 1 0 0.306565 0 0.908198 0 0 0.289838 0 0.972542 0 0 0.296967 0 0.967108 0 0 0.311415 0.284982 0 0.97603 0
81
+ H H33 1 0.71656214 0.14556069 0.25089550 1 0 0.306494 0 0.908252 0 0 0.289763 0 0.972611 0 0 0.29689 0 0.967177 0 0 0.311348 0.284905 0 0.976095 0
82
+ H H34 1 0.07751369 0.46325431 0.36432604 1 0 0.319541 0 0.902092 0 0 0.304699 0 0.957244 0 0 0.312136 0 0.951822 0 0 0.319471 0.299305 0 0.961541 0
83
+ H H35 1 0.92248702 0.53674572 0.63567335 1 0 0.319563 0 0.902097 0 0 0.304708 0 0.957253 0 0 0.312151 0 0.951829 0 0 0.319465 0.299304 0 0.961555 0
84
+ H H36 1 0.96696292 0.38128784 0.06187256 1 0 0.324791 0 0.897262 0 0 0.305241 0 0.960928 0 0 0.313724 0 0.953793 0 0 0.314548 0.299148 0 0.966222 0
85
+ H H37 1 0.03303657 0.61871003 0.93812754 1 0 0.324769 0 0.897353 0 0 0.305243 0 0.96099 0 0 0.313722 0 0.953861 0 0 0.314537 0.29914 0 0.966282 0
86
+ C C38 1 0.35045732 0.01278644 0.01761263 1 0 -0.068923 0 3.739031 0 0 -0.047629 0 3.968579 0 0 -0.053319 0 3.9875 0 0 -0.013182 -0.043573 0 3.953601 0
87
+ C C39 1 0.64954468 0.98721037 0.98238898 1 0 -0.068963 0 3.738913 0 0 -0.047746 0 3.968668 0 0 -0.053438 0 3.987589 0 0 -0.01318 -0.043683 0 3.953673 0
88
+ C C40 1 0.40933939 0.08523062 0.90874425 1 0 -0.077766 0 3.720974 0 0 -0.098797 0 3.968088 0 0 -0.099158 0 3.986134 0 0 -0.082853 -0.09794 0 3.955283 0
89
+ C C41 1 0.59066071 0.91476834 0.09125731 1 0 -0.077651 0 3.720853 0 0 -0.098668 0 3.968012 0 0 -0.09903 0 3.986064 0 0 -0.082867 -0.097814 0 3.955203 0
90
+ C C42 1 0.44135842 0.92793500 0.10885885 1 0 -0.071831 0 3.734149 0 0 -0.096572 0 3.988123 0 0 -0.096778 0 4.00624 0 0 -0.08216 -0.096083 0 3.975537 0
91
+ C C43 1 0.55864168 0.07206395 0.89114180 1 0 -0.071804 0 3.734069 0 0 -0.096508 0 3.988047 0 0 -0.096712 0 4.006165 0 0 -0.082159 -0.096025 0 3.975463 0
92
+ C C44 1 0.19195376 0.02219681 0.03367728 1 0 0.736643 0 3.854072 0 0 0.6898 0 4.142162 0 0 0.726615 0 4.133361 0 0 0.243682 0.665797 0 4.14915 0
93
+ C C45 1 0.80804629 0.97780753 0.96632045 1 0 0.736706 0 3.853894 0 0 0.68975 0 4.142179 0 0 0.726568 0 4.13338 0 0 0.243669 0.665753 0 4.149143 0
94
+ C C46 1 0.39239987 0.54978255 0.41956902 1 0 -0.054694 0 3.745697 0 0 -0.032419 0 3.976665 0 0 -0.038074 0 3.997657 0 0 -0.01341 -0.028451 0 3.96151 0
95
+ C C47 1 0.60759482 0.45021427 0.58043594 1 0 -0.054577 0 3.745537 0 0 -0.032308 0 3.976481 0 0 -0.037963 0 3.997471 0 0 -0.013394 -0.028356 0 3.961351 0
96
+ C C48 1 0.53798511 0.54965549 0.37331802 1 0 -0.063464 0 3.711081 0 0 -0.087126 0 3.963181 0 0 -0.087327 0 3.980949 0 0 -0.07758 -0.086356 0 3.950225 0
97
+ C C49 1 0.46200873 0.45034348 0.62668667 1 0 -0.063562 0 3.71108 0 0 -0.087177 0 3.963171 0 0 -0.087377 0 3.980934 0 0 -0.077575 -0.086407 0 3.950233 0
98
+ C C50 1 0.35493932 0.49928951 0.54688879 1 0 -0.066812 0 3.703576 0 0 -0.090196 0 3.957015 0 0 -0.090632 0 3.974977 0 0 -0.077012 -0.089742 0 3.944637 0
99
+ C C51 1 0.64505390 0.50070839 0.45311625 1 0 -0.066864 0 3.703421 0 0 -0.090259 0 3.956878 0 0 -0.090696 0 3.974842 0 0 -0.077032 -0.089776 0 3.944537 0
100
+ C C52 1 0.64404431 0.93303530 0.43216096 1 0 -0.055416 0 3.738254 0 0 -0.03297 0 3.968802 0 0 -0.037604 0 3.987894 0 0 -0.013669 -0.029297 0 3.95478 0
101
+ C C53 1 0.35595746 0.06696471 0.56783549 1 0 -0.055371 0 3.738352 0 0 -0.03286 0 3.968792 0 0 -0.037492 0 3.987888 0 0 -0.013632 -0.029186 0 3.954771 0
102
+ C C54 1 0.61545298 0.04685442 0.49739045 1 0 -0.077534 0 3.731117 0 0 -0.100184 0 3.982864 0 0 -0.100222 0 3.999902 0 0 -0.079963 -0.099912 0 3.97055 0
103
+ C C55 1 0.38454836 0.95314667 0.50260677 1 0 -0.077619 0 3.731263 0 0 -0.100287 0 3.983005 0 0 -0.100338 0 4.000042 0 0 -0.080009 -0.100021 0 3.970696 0
104
+ C C56 1 0.52761387 0.88658877 0.43568261 1 0 -0.071821 0 3.728241 0 0 -0.095158 0 3.978475 0 0 -0.09585 0 3.998173 0 0 -0.079384 -0.094565 0 3.965368 0
105
+ C C57 1 0.47238704 0.11341340 0.56431448 1 0 -0.071899 0 3.728266 0 0 -0.095263 0 3.978495 0 0 -0.095958 0 3.998186 0 0 -0.079476 -0.09467 0 3.965382 0
106
+ C C58 1 0.79459197 0.86731989 0.35273707 1 0 0.624415 0 3.95548 0 0 0.580801 0 4.248287 0 0 0.613066 0 4.249007 0 0 0.188294 0.558238 0 4.252709 0
107
+ C C59 1 0.20540850 0.13268335 0.64725897 1 0 0.6243 0 3.955515 0 0 0.580678 0 4.248295 0 0 0.612943 0 4.249019 0 0 0.188299 0.558114 0 4.252726 0
108
+ C C60 1 0.32936585 0.72713850 0.91865097 1 0 0.743945 0 3.890738 0 0 0.677051 0 4.191202 0 0 0.712444 0 4.186388 0 0 0.338139 0.653503 0 4.195028 0
109
+ C C61 1 0.67064218 0.27286152 0.08134599 1 0 0.744168 0 3.890468 0 0 0.677226 0 4.190973 0 0 0.712614 0 4.186166 0 0 0.338178 0.653672 0 4.194814 0
110
+ C C62 1 0.52466880 0.75493727 0.76153161 1 0 0.044537 0 3.608874 0 0 -0.014047 0 3.872023 0 0 -0.010191 0 3.884966 0 0 -0.058793 -0.016341 0 3.863662 0
111
+ C C63 1 0.47533210 0.24506490 0.23846548 1 0 0.044494 0 3.609066 0 0 -0.014178 0 3.872333 0 0 -0.010284 0 3.885226 0 0 -0.058856 -0.016479 0 3.863975 0
112
+ C C64 1 0.58831336 0.67641262 0.88581918 1 0 0.044022 0 3.592155 0 0 -0.007859 0 3.84609 0 0 -0.003742 0 3.856553 0 0 -0.055919 -0.010372 0 3.838513 0
113
+ C C65 1 0.41168859 0.32358956 0.11417950 1 0 0.044004 0 3.592119 0 0 -0.007883 0 3.846102 0 0 -0.003778 0 3.856559 0 0 -0.055931 -0.010406 0 3.838539 0
114
+ C C66 1 0.04349292 0.26551458 0.35402601 1 0 0.044042 0 3.603373 0 0 -0.014486 0 3.866925 0 0 -0.010525 0 3.87731 0 0 -0.05261 -0.016622 0 3.859085 0
115
+ C C67 1 0.95650780 0.73448545 0.64597338 1 0 0.044114 0 3.603295 0 0 -0.01447 0 3.866893 0 0 -0.01049 0 3.877272 0 0 -0.052633 -0.016624 0 3.859043 0
116
+ C C68 1 0.96480276 0.25641186 0.25251960 1 0 0.037591 0 3.593646 0 0 -0.02094 0 3.857401 0 0 -0.01646 0 3.866326 0 0 -0.056235 -0.023568 0 3.850479 0
117
+ C C69 1 0.03519796 0.74358818 0.74748161 1 0 0.037585 0 3.593588 0 0 -0.020917 0 3.857323 0 0 -0.016447 0 3.866258 0 0 -0.056203 -0.023548 0 3.850396 0
118
+ C C70 1 0.03036377 0.45551612 0.19256806 1 0 0.739729 0 3.893382 0 0 0.672462 0 4.19477 0 0 0.707303 0 4.191954 0 0 0.341801 0.649015 0 4.197657 0
119
+ C C71 1 0.96963449 0.54447960 0.80743366 1 0 0.73985 0 3.893183 0 0 0.672518 0 4.194675 0 0 0.707367 0 4.191857 0 0 0.341844 0.649055 0 4.197558 0
120
+ C C72 1 0.27711953 0.60725078 0.33379436 1 0 0.629099 0 3.951102 0 0 0.584444 0 4.243501 0 0 0.616675 0 4.244116 0 0 0.199188 0.561969 0 4.248527 0
121
+ C C73 1 0.72287241 0.39275033 0.66620665 1 0 0.62904 0 3.951241 0 0 0.584411 0 4.243602 0 0 0.616645 0 4.244215 0 0 0.199176 0.561938 0 4.248647 0
122
+ N N74 1 0.45560778 0.66613701 0.97181906 1 0 -0.48822 0 3.270958 0 0 -0.427942 0 3.519225 0 0 -0.448838 0 3.524263 0 0 -0.433336 -0.41388 0 3.514605 0
123
+ N N75 1 0.54439122 0.33386733 0.02817978 1 0 -0.488248 0 3.270685 0 0 -0.427968 0 3.518925 0 0 -0.448867 0 3.523966 0 0 -0.433323 -0.413899 0 3.514312 0
124
+ N N76 1 0.36556302 0.77300692 0.79359234 1 0 -0.496041 0 3.190215 0 0 -0.438203 0 3.443165 0 0 -0.45869 0 3.447976 0 0 -0.435874 -0.424591 0 3.439022 0
125
+ N N77 1 0.63443788 0.22699528 0.20640929 1 0 -0.49607 0 3.19021 0 0 -0.438199 0 3.443193 0 0 -0.458691 0 3.447994 0 0 -0.435804 -0.424581 0 3.439046 0
126
+ N N78 1 0.04322135 0.41109094 0.31624267 1 0 -0.485031 0 3.224761 0 0 -0.424048 0 3.475158 0 0 -0.444603 0 3.480189 0 0 -0.427293 -0.410183 0 3.471822 0
127
+ N N79 1 0.95677852 0.58891123 0.68375555 1 0 -0.485194 0 3.224724 0 0 -0.42412 0 3.475106 0 0 -0.444704 0 3.480157 0 0 -0.427309 -0.410204 0 3.471746 0
128
+ N N80 1 0.00036377 0.35931631 0.14788156 1 0 -0.477204 0 3.184048 0 0 -0.416076 0 3.432425 0 0 -0.436399 0 3.435151 0 0 -0.425012 -0.401911 0 3.429297 0
129
+ N N81 1 0.99963713 0.64068589 0.85212097 1 0 -0.477223 0 3.183899 0 0 -0.416101 0 3.432271 0 0 -0.436418 0 3.435003 0 0 -0.425046 -0.401934 0 3.429142 0
130
+ O O82 1 0.14318508 0.95191048 0.13172158 1 0 -0.745069 0 2.067101 0 0 -0.694478 0 2.32436 0 0 -0.731977 0 2.30802 0 0 -0.408933 -0.676367 0 2.33243 0
131
+ O O83 1 0.85681483 0.04808633 0.86828138 1 0 -0.744977 0 2.067135 0 0 -0.694342 0 2.324484 0 0 -0.731834 0 2.308114 0 0 -0.408891 -0.676249 0 2.332566 0
132
+ O O84 1 0.11591582 0.09890934 0.94739036 1 0 -0.741145 0 2.101911 0 0 -0.694191 0 2.376207 0 0 -0.73247 0 2.358587 0 0 -0.422482 -0.676294 0 2.384648 0
133
+ O O85 1 0.88408741 0.90108965 0.05261418 1 0 -0.741252 0 2.101731 0 0 -0.694257 0 2.376084 0 0 -0.732533 0 2.358468 0 0 -0.422525 -0.676365 0 2.38452 0
134
+ O O86 1 0.13954382 0.62292370 0.37653131 1 0 -0.694954 0 1.988564 0 0 -0.647653 0 2.224046 0 0 -0.679229 0 2.215435 0 0 -0.357526 -0.631318 0 2.229928 0
135
+ O O87 1 0.86044769 0.37707847 0.62346774 1 0 -0.694905 0 1.988531 0 0 -0.647633 0 2.224044 0 0 -0.679212 0 2.215428 0 0 -0.357553 -0.631297 0 2.229929 0
136
+ O O88 1 0.82994009 0.74806556 0.31380284 1 0 -0.677118 0 1.972944 0 0 -0.63424 0 2.211585 0 0 -0.666493 0 2.203172 0 0 -0.368151 -0.617339 0 2.216767 0
137
+ O O89 1 0.17005892 0.25193875 0.68619147 1 0 -0.677004 0 1.972912 0 0 -0.634136 0 2.211564 0 0 -0.666389 0 2.203147 0 0 -0.368142 -0.617234 0 2.216754 0
138
+ O O90 1 0.88297383 0.93689640 0.32053827 1 0 -0.705592 0 1.938748 0 0 -0.660261 0 2.173117 0 0 -0.693037 0 2.162783 0 0 -0.381867 -0.643663 0 2.179129 0
139
+ O O91 1 0.11702750 0.06310471 0.67946077 1 0 -0.705609 0 1.938679 0 0 -0.660273 0 2.173047 0 0 -0.693055 0 2.162712 0 0 -0.381909 -0.643672 0 2.179065 0
140
+ O O92 1 0.19811310 0.73850375 0.97344279 1 0 -0.722455 0 2.025281 0 0 -0.674219 0 2.28717 0 0 -0.707003 0 2.272444 0 0 -0.391189 -0.659014 0 2.295159 0
141
+ O O93 1 0.80188429 0.26149415 0.02656229 1 0 -0.722542 0 2.025383 0 0 -0.674245 0 2.28725 0 0 -0.707026 0 2.272526 0 0 -0.391182 -0.659037 0 2.295247 0
142
+ O O94 1 0.04742614 0.56785067 0.12763853 1 0 -0.751087 0 2.056385 0 0 -0.70131 0 2.320694 0 0 -0.735474 0 2.304146 0 0 -0.400179 -0.685018 0 2.329381 0
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144
+ O O96 1 0.31565027 0.64547501 0.21659879 1 0 -0.711748 0 2.071931 0 0 -0.664351 0 2.321181 0 0 -0.697667 0 2.313222 0 0 -0.365524 -0.647298 0 2.326967 0
145
+ O O97 1 0.68434277 0.35452070 0.78340130 1 0 -0.711792 0 2.072085 0 0 -0.664404 0 2.321344 0 0 -0.697725 0 2.31339 0 0 -0.365478 -0.647328 0 2.327103 0
qmof_database/relaxed_structures/qmof-0565e78.cif ADDED
@@ -0,0 +1,173 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH12C17O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.65349426
5
+ _cell_length_b 20.29136965
6
+ _cell_length_c 23.96194413
7
+ _cell_angle_alpha 90.40009570
8
+ _cell_angle_beta 90.83084637
9
+ _cell_angle_gamma 90.73015191
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH12C17O5
12
+ _chemical_formula_sum 'Al4 H48 C68 O20'
13
+ _cell_volume 3234.38050933
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 0.90053956 0.50197261 0.49839929 1 2.50265 0 0.400833 1.647757 0 2.576856 0
35
+ Al Al1 1 0.40079585 0.49844945 0.50259743 1 2.503017 0 0.399965 1.646573 0 2.579756 0
36
+ Al Al2 1 0.27716877 0.99789304 0.00186118 1 2.500861 0 0.400596 1.646863 0 2.578643 0
37
+ Al Al3 1 0.77708687 0.00117331 0.99742769 1 2.502164 0 0.400514 1.64707 0 2.579614 0
38
+ H H4 1 0.76615730 0.63579970 0.17287249 1 0.0428 0 0.10193 0.101708 0 0.995021 0
39
+ H H5 1 0.98718488 0.62680814 0.34628393 1 0.066196 0 0.105505 0.10766 0 1.015716 0
40
+ H H6 1 0.38805875 0.70513665 0.47244562 1 0.107075 0 0.110746 0.115664 0 0.983568 0
41
+ H H7 1 0.41283744 0.86382490 0.32690324 1 0.036638 0 0.101929 0.101923 0 0.994673 0
42
+ H H8 1 0.72750340 0.69459397 0.08525352 1 0.070666 0 0.103081 0.102272 0 0.993398 0
43
+ H H9 1 0.79026922 0.79444473 0.02737827 1 0.099444 0 0.111208 0.116863 0 0.983127 0
44
+ H H10 1 0.19012313 0.87317340 0.15359031 1 0.069656 0 0.105667 0.107132 0 1.016539 0
45
+ H H11 1 0.89518459 0.62940853 0.26860325 1 0.056828 0 0.102244 0.102732 0 1.012206 0
46
+ H H12 1 0.28332892 0.87032033 0.23123581 1 0.048075 0 0.102463 0.103141 0 1.011836 0
47
+ H H13 1 0.45201922 0.80481850 0.41452060 1 0.082446 0 0.103193 0.102431 0 0.993716 0
48
+ H H14 1 0.16077196 0.36931518 0.23254159 1 0.040653 0 0.094073 0.092332 0 0.978597 0
49
+ H H15 1 0.08982847 0.29830492 0.15716633 1 0.024692 0 0.093824 0.092224 0 0.976841 0
50
+ H H16 1 0.78037329 0.18391340 0.24359534 1 0.05063 0 0.092371 0.090267 0 0.982659 0
51
+ H H17 1 0.76619244 0.24784696 0.19424671 1 0.065125 0 0.092775 0.090165 0 0.986587 0
52
+ H H18 1 0.81597509 0.32819309 0.26424968 1 0.061815 0 0.093212 0.091139 0 0.98135 0
53
+ H H19 1 0.79838917 0.26485266 0.31399174 1 0.045086 0 0.09392 0.09175 0 0.983961 0
54
+ H H20 1 0.33977826 0.16700545 0.24017932 1 0.039331 0 0.094326 0.092988 0 0.982809 0
55
+ H H21 1 0.11776321 0.13003647 0.26545832 1 0.022771 0 0.094119 0.092721 0 0.977947 0
56
+ H H22 1 0.35256858 0.23175724 0.32165003 1 0.030141 0 0.09408 0.092526 0 0.983514 0
57
+ H H23 1 0.32243232 0.26011113 0.17055664 1 0.054945 0 0.094639 0.093174 0 0.982497 0
58
+ H H24 1 0.37598334 0.32406769 0.25140690 1 0.016767 0 0.093464 0.092627 0 0.98358 0
59
+ H H25 1 0.11366024 0.20251011 0.34190048 1 0.017573 0 0.093853 0.092449 0 0.974594 0
60
+ H H26 1 0.25746436 0.74716661 0.80108948 1 0.018465 0 0.092485 0.089884 0 0.986937 0
61
+ H H27 1 0.33529291 0.66378324 0.73658748 1 0.016867 0 0.093735 0.092791 0 0.977934 0
62
+ H H28 1 0.89110725 0.68873013 0.75215389 1 0.045259 0 0.093253 0.093629 0 0.985676 0
63
+ H H29 1 0.69274070 0.63383186 0.76851257 1 0.045533 0 0.09409 0.092724 0 0.97905 0
64
+ H H30 1 0.58378711 0.70155505 0.84147307 1 0.030449 0 0.093956 0.093073 0 0.974086 0
65
+ H H31 1 0.81173638 0.74609166 0.83432017 1 0.041444 0 0.095881 0.095588 0 0.980969 0
66
+ H H32 1 0.59564858 0.79807967 0.65889421 1 0.039456 0 0.093886 0.09279 0 0.974997 0
67
+ H H33 1 0.84293714 0.77640579 0.67846708 1 0.028211 0 0.093843 0.09243 0 0.983455 0
68
+ H H34 1 0.60483312 0.87158764 0.73493439 1 0.036333 0 0.09436 0.092946 0 0.977904 0
69
+ H H35 1 0.29938817 0.72280975 0.68391819 1 0.025834 0 0.094987 0.094458 0 0.98131 0
70
+ H H36 1 0.27255326 0.80878411 0.74959015 1 0.009149 0 0.09189 0.089817 0 0.982266 0
71
+ H H37 1 0.82750523 0.83706853 0.76214049 1 0.044714 0 0.094943 0.094292 0 0.980172 0
72
+ H H38 1 0.28107188 0.36385817 0.82653656 1 0.05335 0 0.101905 0.102004 0 0.99505 0
73
+ H H39 1 0.49275480 0.37374077 0.65387579 1 0.080933 0 0.105254 0.106871 0 1.017196 0
74
+ H H40 1 0.87783167 0.29546229 0.52858469 1 0.090254 0 0.111551 0.116873 0 0.982572 0
75
+ H H41 1 0.89664894 0.13576051 0.67340707 1 0.062042 0 0.101914 0.101878 0 0.995201 0
76
+ H H42 1 0.24162835 0.30422604 0.91366052 1 0.064565 0 0.102851 0.10217 0 0.993996 0
77
+ H H43 1 0.30044842 0.20407980 0.97133481 1 0.089151 0 0.111265 0.116702 0 0.982404 0
78
+ H H44 1 0.68642914 0.12615426 0.84609275 1 0.083066 0 0.105482 0.107124 0 1.016833 0
79
+ H H45 1 0.40592595 0.37088964 0.73137045 1 0.060957 0 0.102166 0.102256 0 1.012973 0
80
+ H H46 1 0.77200414 0.12877747 0.76859122 1 0.054145 0 0.102317 0.102659 0 1.012866 0
81
+ H H47 1 0.93573917 0.19518886 0.58622411 1 0.075757 0 0.102999 0.102238 0 0.994503 0
82
+ H H48 1 0.63677279 0.53561031 0.43469173 1 0.624488 0 0.356304 0.435252 0 0.846673 0
83
+ H H49 1 0.14213811 0.47119601 0.56917527 1 0.63138 0 0.358251 0.436934 0 0.842572 0
84
+ H H50 1 0.54104396 0.96561945 0.06614131 1 0.618978 0 0.356851 0.435602 0 0.845234 0
85
+ H H51 1 0.03673089 0.03178228 0.93237359 1 0.620182 0 0.357462 0.436139 0 0.844663 0
86
+ C C52 1 0.65850431 0.57719530 0.57867305 1 1.6634 0 0.267593 0.716464 0 4.173229 0
87
+ C C53 1 0.65644236 0.40040194 0.55509134 1 1.55228 0 0.27357 0.652723 0 4.085918 0
88
+ C C54 1 0.14823110 0.42323482 0.42278703 1 1.682343 0 0.269649 0.718826 0 4.168403 0
89
+ C C55 1 0.15562760 0.60017415 0.44555916 1 1.591735 0 0.274407 0.655655 0 4.081843 0
90
+ C C56 1 0.99672207 0.83853410 0.08800412 1 -0.034925 0 -0.014168 -0.034884 0 4.002335 0
91
+ C C57 1 0.18065759 0.66128486 0.41191452 1 -0.043026 0 -0.013332 -0.032787 0 4.000683 0
92
+ C C58 1 0.82680880 0.73422649 0.10051509 1 -0.037453 0 -0.089795 -0.131499 0 4.008919 0
93
+ C C59 1 0.86271807 0.78875439 0.06811878 1 -0.058456 0 -0.085421 -0.101561 0 4.008201 0
94
+ C C60 1 0.08805303 0.83362409 0.14013007 1 -0.004486 0 -0.081613 -0.144728 0 3.947265 0
95
+ C C61 1 0.04198070 0.78059908 0.17600586 1 -0.011183 0 -0.002543 0.033593 0 3.946894 0
96
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97
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98
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99
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100
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101
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108
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109
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111
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112
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113
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118
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119
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120
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121
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123
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+ C C119 1 0.03124467 0.07709907 0.07718322 1 1.6824 0 0.268771 0.716804 0 4.171625 0
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+ O O124 1 0.97972816 0.44668972 0.43704207 1 -1.240067 0 -0.233239 -0.588163 0 2.292424 0
159
+ O O125 1 0.48522269 0.55712196 0.56223316 1 -1.236843 0 -0.233078 -0.588261 0 2.296972 0
160
+ O O126 1 0.64640455 0.50759131 0.46718858 1 -1.426455 0 -0.447675 -0.993619 0 2.200156 0
161
+ O O127 1 0.32064351 0.43810624 0.44329388 1 -1.23746 0 -0.233184 -0.585675 0 2.279757 0
162
+ O O128 1 0.32012265 0.57393262 0.46068113 1 -1.258245 0 -0.230997 -0.594418 0 2.354068 0
163
+ O O129 1 0.14909636 0.49363363 0.53370769 1 -1.432541 0 -0.447341 -0.994636 0 2.20961 0
164
+ O O130 1 0.68982243 0.94398338 0.93705387 1 -1.23247 0 -0.233785 -0.588684 0 2.295146 0
165
+ O O131 1 0.35792047 0.07436867 0.96141788 1 -1.259132 0 -0.231002 -0.593925 0 2.356232 0
166
+ O O132 1 0.20109371 0.05543927 0.06213525 1 -1.236305 0 -0.233421 -0.587287 0 2.292946 0
167
+ O O133 1 0.34776536 0.93880795 0.94126754 1 -1.235939 0 -0.234788 -0.587972 0 2.279217 0
168
+ O O134 1 0.19576918 0.92315735 0.04576428 1 -1.260426 0 -0.233874 -0.590365 0 2.30477 0
169
+ O O135 1 0.69696172 0.07599140 0.95362725 1 -1.254634 0 -0.233944 -0.589244 0 2.303342 0
170
+ O O136 1 0.53162129 0.99246075 0.03294622 1 -1.420453 0 -0.447734 -0.99365 0 2.201509 0
171
+ O O137 1 0.85605681 0.92456060 0.03784959 1 -1.261934 0 -0.230869 -0.593479 0 2.35442 0
172
+ O O138 1 0.85893646 0.06008610 0.05778907 1 -1.236939 0 -0.233823 -0.58675 0 2.281029 0
173
+ O O139 1 0.02867620 0.00633038 0.96633695 1 -1.42097 0 -0.447915 -0.994467 0 2.205944 0
qmof_database/relaxed_structures/qmof-0c75beb.cif ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH14C11(N2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.95271960
5
+ _cell_length_b 9.01483305
6
+ _cell_length_c 9.62627717
7
+ _cell_angle_alpha 90.00143149
8
+ _cell_angle_beta 90.00057390
9
+ _cell_angle_gamma 96.57734629
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH14C11(N2O3)2
12
+ _chemical_formula_sum 'Mn2 H28 C22 N8 O12'
13
+ _cell_volume 685.58893955
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Mn Mn0 1 0.81280409 0.85150785 0.11506283 1 1.158039 4.777672 1.881983 4.662 1.019131 4.677255 2.378718 4.489 1.05799 4.738682 2.31667 4.574 0.627327 0.994388 4.604285 2.420808 4.393
45
+ Mn Mn1 1 0.18720192 0.14848729 0.61506061 1 1.158097 4.777696 1.881972 4.662 1.019157 4.677292 2.378743 4.489 1.058028 4.738703 2.316692 4.574 0.627337 0.994414 4.604346 2.420834 4.393
46
+ H H2 1 0.17207839 0.87874909 0.03295396 1 0.417677 0.000139 0.884963 0.001 0.383927 0.000778 0.954222 0.002 0.395489 0.000505 0.937181 0.002 0.28538 0.376097 0.001028 0.965688 0.002
47
+ H H3 1 0.82793120 0.12125147 0.53296269 1 0.417647 0.000137 0.884989 0.001 0.383865 0.000778 0.95431 0.002 0.395429 0.000505 0.937267 0.002 0.285382 0.376037 0.001028 0.965774 0.002
48
+ H H4 1 0.17195568 0.87851327 0.19732176 1 0.417657 0.000139 0.885092 0.001 0.383953 0.000777 0.9543 0.002 0.395505 0.000505 0.937284 0.002 0.285447 0.376127 0.001027 0.965754 0.002
49
+ H H5 1 0.82805462 0.12147863 0.69732946 1 0.417588 0.000138 0.885142 0.001 0.383954 0.000778 0.954223 0.002 0.395501 0.000505 0.937217 0.002 0.285468 0.376131 0.001028 0.965674 0.002
50
+ H H6 1 0.47592275 0.80685435 0.03256796 1 0.422561 8.9e-05 0.884525 0.001 0.391974 0.000914 0.948639 0.002 0.40182 0.000554 0.934361 0.001 0.29079 0.384945 0.001319 0.958836 0.002
51
+ H H7 1 0.52408887 0.19315178 0.53257685 1 0.422588 9.2e-05 0.884509 0.001 0.392016 0.000914 0.94859 0.002 0.401859 0.000554 0.934313 0.001 0.290784 0.384984 0.001318 0.958794 0.002
52
+ H H8 1 0.47590239 0.80680996 0.19780629 1 0.422822 9.3e-05 0.88418 0.001 0.391856 0.000914 0.948692 0.002 0.401733 0.000554 0.934393 0.001 0.290612 0.384823 0.001319 0.958861 0.002
53
+ H H9 1 0.52410399 0.19318981 0.69781622 1 0.422715 9.4e-05 0.884287 0.001 0.391749 0.000914 0.948804 0.002 0.401627 0.000554 0.934504 0.001 0.290543 0.384716 0.001319 0.958973 0.002
54
+ H H10 1 0.73258845 0.38670999 0.75402380 1 0.126731 0.000198 0.983993 0.0 0.132866 0.000463 1.050415 0.0 0.136345 0.00029 1.047814 0.0 0.122517 0.13061 0.000538 1.052176 0.0
55
+ H H11 1 0.26740406 0.61329375 0.25404717 1 0.126653 0.000186 0.984123 0.0 0.132797 0.000463 1.050538 0.0 0.136276 0.00029 1.047938 0.0 0.122511 0.130547 0.000538 1.052287 0.0
56
+ H H12 1 0.62491086 0.51310146 0.99585038 1 0.098089 -0.000183 0.96922 0.0 0.107464 -1.5e-05 1.031356 0.0 0.109038 -6.6e-05 1.031884 0.0 0.116498 0.106591 8.3e-05 1.03066 0.0
57
+ H H13 1 0.37508875 0.48690586 0.49587174 1 0.098003 -0.000184 0.96925 0.0 0.107417 -1.6e-05 1.031306 0.0 0.108994 -6.5e-05 1.031835 0.0 0.116517 0.106558 8.3e-05 1.030593 0.0
58
+ H H14 1 0.98953556 0.82446496 0.80266968 1 0.116811 -0.000837 0.978172 0.0 0.122262 -0.000513 1.04426 0.0 0.12537 -0.000562 1.040824 0.0 0.140829 0.120052 -0.000415 1.046595 0.0
59
+ H H15 1 0.01046195 0.17553456 0.30267358 1 0.116769 -0.000832 0.978258 0.0 0.12223 -0.000513 1.044313 0.0 0.125338 -0.000562 1.040874 0.0 0.140818 0.120018 -0.000415 1.046647 0.0
60
+ H H16 1 0.09477352 0.66357078 0.61517002 1 0.09223 -0.000135 0.913564 0.0 0.10396 3.7e-05 0.978383 0.0 0.10308 -6.2e-05 0.980031 0.0 0.137058 0.104408 0.000218 0.977188 0.0
61
+ H H17 1 0.90521930 0.33642001 0.11517573 1 0.092292 -0.000127 0.91352 0.0 0.103989 3.7e-05 0.978362 0.0 0.103116 -6.2e-05 0.980013 0.0 0.137057 0.104422 0.000219 0.977157 0.0
62
+ H H18 1 0.02025340 0.46895014 0.61517786 1 0.090479 -8.9e-05 0.934109 0.0 0.098771 0.000341 1.004271 0.0 0.100085 0.000192 1.002941 0.0 0.133045 0.096807 0.000468 1.00598 0.0
63
+ H H19 1 0.97973127 0.53104518 0.11519074 1 0.090607 -0.000103 0.933911 0.0 0.09885 0.000341 1.004122 0.0 0.100171 0.000192 1.002796 0.0 0.133049 0.096879 0.000468 1.005794 0.0
64
+ H H20 1 0.98985681 0.82448478 0.42753504 1 0.11684 -0.000853 0.978341 0.0 0.122309 -0.000519 1.044439 0.0 0.125432 -0.000566 1.040981 0.0 0.140645 0.120103 -0.00042 1.046771 0.0
65
+ H H21 1 0.01014503 0.17550825 0.92754236 1 0.116784 -0.000834 0.978349 0.0 0.1223 -0.000518 1.044426 0.0 0.125423 -0.000567 1.040968 0.0 0.140641 0.120093 -0.000421 1.046757 0.0
66
+ H H22 1 0.62601218 0.51297049 0.23362944 1 0.097537 -0.000184 0.969507 0.0 0.106803 -1.2e-05 1.031855 0.0 0.108364 -6.2e-05 1.032411 0.0 0.116271 0.105972 8.7e-05 1.031102 0.0
67
+ H H23 1 0.37398267 0.48702482 0.73365110 1 0.097422 -0.000172 0.969716 0.0 0.106672 -1.2e-05 1.032059 0.0 0.108251 -6.2e-05 1.032578 0.0 0.116189 0.105806 8.7e-05 1.031358 0.0
68
+ H H24 1 0.73334113 0.38644026 0.47543427 1 0.126662 0.000194 0.984228 0.0 0.132768 0.000461 1.050667 0.0 0.136227 0.000288 1.048157 0.0 0.122501 0.130555 0.000533 1.052309 0.0
69
+ H H25 1 0.26664812 0.61355761 0.97546002 1 0.12662 0.000177 0.984324 0.0 0.132825 0.00046 1.050625 0.0 0.136287 0.000289 1.048115 0.0 0.122514 0.13061 0.000534 1.052271 0.0
70
+ H H26 1 0.45255277 0.19206671 0.99493908 1 0.114713 -0.000344 0.939309 0.0 0.122574 -0.000303 1.000193 0.0 0.126843 -0.000251 0.99771 0.0 0.10302 0.118979 -0.000338 1.003203 0.0
71
+ H H27 1 0.54746881 0.80793593 0.49492874 1 0.114834 -0.000342 0.939113 0.0 0.12262 -0.000303 1.000084 0.0 0.126929 -0.000251 0.997576 0.0 0.103004 0.119024 -0.000337 1.003098 0.0
72
+ H H28 1 0.45259076 0.19188549 0.23565905 1 0.115035 -0.000359 0.939112 0.0 0.123035 -0.000306 0.999947 0.0 0.127268 -0.000252 0.997464 0.0 0.103225 0.119531 -0.000341 1.002894 0.0
73
+ H H29 1 0.54742846 0.80816669 0.73564797 1 0.115004 -0.000362 0.939157 0.0 0.12299 -0.000306 1.000009 0.0 0.12722 -0.000252 0.99753 0.0 0.10316 0.119479 -0.00034 1.002946 0.0
74
+ C C30 1 0.76793812 0.49550231 0.80006896 1 -0.068496 -0.00106 3.6655 0.0 -0.110396 9.9e-05 3.925891 0.0 -0.109607 -0.000506 3.945849 0.0 -0.003664 -0.110804 0.000782 3.912 0.001
75
+ C C31 1 0.23205684 0.50449716 0.30008642 1 -0.068301 -0.000981 3.665513 0.0 -0.110187 9.8e-05 3.925893 0.0 -0.109399 -0.000506 3.945849 0.0 -0.003584 -0.1106 0.000782 3.912016 0.001
76
+ C C32 1 0.71822937 0.55858497 0.92074749 1 -0.008954 0.001621 3.763126 0.002 -0.037258 0.002879 4.027821 0.003 -0.03701 0.002427 4.050442 0.003 -0.002856 -0.037273 0.003463 4.011315 0.004
77
+ C C33 1 0.28176435 0.44141352 0.42076288 1 -0.008963 0.001608 3.763228 0.002 -0.037274 0.00288 4.027999 0.003 -0.037025 0.002427 4.050621 0.003 -0.002916 -0.037303 0.003463 4.011489 0.004
78
+ C C34 1 0.90489578 0.72354218 0.82535295 1 0.166831 0.006162 3.619952 0.006 0.107098 0.008723 3.887014 0.008 0.120155 0.007437 3.899511 0.007 0.149291 0.099539 0.009166 3.877035 0.008
79
+ C C35 1 0.09509581 0.27645804 0.32535988 1 0.166739 0.006154 3.619813 0.006 0.107071 0.008726 3.886846 0.008 0.120128 0.007436 3.899343 0.007 0.149227 0.099514 0.009167 3.87687 0.008
80
+ C C36 1 0.98182103 0.58183462 0.61503981 1 0.096717 0.001 3.629197 0.001 0.02001 0.001396 3.873543 0.001 0.029435 0.001075 3.883791 0.001 0.065594 0.014505 0.001652 3.866543 0.001
81
+ C C37 1 0.01816787 0.41816402 0.11505454 1 0.096405 0.001006 3.629061 0.001 0.019782 0.001395 3.87336 0.001 0.029171 0.001076 3.883638 0.001 0.065532 0.014359 0.001652 3.866256 0.001
82
+ C C38 1 0.90529611 0.72353608 0.40473240 1 0.16587 0.006229 3.620981 0.006 0.1064 0.008723 3.88772 0.008 0.119457 0.007439 3.900237 0.007 0.149996 0.098822 0.009165 3.877741 0.008
83
+ C C39 1 0.09470380 0.27645407 0.90474274 1 0.165953 0.006167 3.620731 0.006 0.106379 0.008719 3.887486 0.008 0.119439 0.007436 3.899999 0.007 0.149947 0.098802 0.009162 3.877509 0.008
84
+ C C40 1 0.71902760 0.55853698 0.30892218 1 -0.007599 0.001667 3.762495 0.003 -0.03566 0.002895 4.027127 0.003 -0.035402 0.002445 4.049753 0.003 -0.00227 -0.035698 0.003481 4.010598 0.004
85
+ C C41 1 0.28096137 0.44146391 0.80894098 1 -0.007405 0.001582 3.762662 0.002 -0.035499 0.002896 4.027281 0.003 -0.035251 0.002443 4.049924 0.003 -0.002123 -0.035512 0.00348 4.010762 0.004
86
+ C C42 1 0.76853809 0.49533986 0.42956747 1 -0.069618 -0.001102 3.666113 0.0 -0.111602 8.4e-05 3.926492 0.0 -0.110909 -0.000525 3.946517 0.0 -0.004118 -0.111942 0.000769 3.912528 0.001
87
+ C C43 1 0.23145060 0.50465781 0.92958730 1 -0.069515 -0.000946 3.666215 0.0 -0.111568 8.2e-05 3.926531 0.0 -0.110885 -0.000523 3.94657 0.0 -0.004098 -0.111909 0.000769 3.912566 0.001
88
+ C C44 1 0.68256129 0.10149853 0.94072490 1 0.687408 0.0096 3.881583 0.009 0.630772 0.018974 4.189317 0.016 0.667241 0.012125 4.176913 0.011 0.207829 0.60537 0.025967 4.198486 0.02
89
+ C C45 1 0.31743086 0.89849608 0.44070744 1 0.68747 0.009595 3.881289 0.009 0.630822 0.018975 4.188993 0.016 0.667294 0.012126 4.176596 0.011 0.20788 0.605417 0.025964 4.198169 0.02
90
+ C C46 1 0.55958831 0.14738478 0.04478665 1 -0.164907 0.001798 3.636697 0.001 -0.188079 0.009125 3.908446 0.006 -0.188027 0.003081 3.913346 0.002 -0.086901 -0.19128 0.018103 3.910328 0.012
91
+ C C47 1 0.44042429 0.85260939 0.54479440 1 -0.16502 0.001641 3.636113 0.001 -0.188151 0.009133 3.90784 0.006 -0.188143 0.003083 3.912736 0.002 -0.086827 -0.191352 0.018108 3.90972 0.012
92
+ C C48 1 0.55963417 0.14728470 0.18578301 1 -0.165253 0.001843 3.638235 0.001 -0.188922 0.009172 3.910121 0.006 -0.188817 0.003133 3.915067 0.002 -0.087232 -0.192223 0.01815 3.91192 0.012
93
+ C C49 1 0.44035678 0.85273162 0.68579595 1 -0.165302 0.001999 3.638374 0.001 -0.188895 0.009157 3.910204 0.006 -0.188803 0.00313 3.91518 0.002 -0.087255 -0.192165 0.018128 3.911981 0.012
94
+ C C50 1 0.68269025 0.10133376 0.28967778 1 0.685962 0.009551 3.886121 0.009 0.62947 0.018925 4.193368 0.016 0.665861 0.012095 4.181073 0.011 0.207748 0.604118 0.025892 4.202491 0.02
95
+ C C51 1 0.31732339 0.89868313 0.78967309 1 0.686231 0.009502 3.886309 0.009 0.629698 0.018912 4.193589 0.016 0.666089 0.012086 4.181292 0.011 0.207817 0.604341 0.025875 4.202727 0.02
96
+ N N52 1 0.80564072 0.69981223 0.93608042 1 -0.384774 0.026065 3.23498 0.01 -0.319039 0.02852 3.527126 0.007 -0.338252 0.026923 3.540855 0.006 -0.347067 -0.305297 0.030318 3.516266 0.009
97
+ N N53 1 0.19435842 0.30018778 0.43608977 1 -0.384692 0.026042 3.234798 0.01 -0.31904 0.028522 3.52704 0.007 -0.338253 0.026926 3.540768 0.006 -0.346997 -0.3053 0.030321 3.516188 0.009
98
+ N N54 1 0.88640658 0.60140921 0.74090969 1 -0.089769 0.000925 3.57662 0.001 0.000335 0.002389 3.800916 0.002 -0.0154 0.00184 3.82778 0.002 -0.246247 0.010741 0.003131 3.782235 0.003
99
+ N N55 1 0.11358918 0.39859189 0.24092373 1 -0.089669 0.000926 3.576601 0.001 0.000381 0.002388 3.800896 0.002 -0.015343 0.00184 3.827764 0.002 -0.246265 0.010762 0.00313 3.7822 0.003
100
+ N N56 1 0.80628736 0.69983215 0.29385707 1 -0.384421 0.026053 3.236263 0.01 -0.319084 0.028524 3.528707 0.007 -0.338322 0.026933 3.542442 0.006 -0.347335 -0.305327 0.030321 3.517863 0.009
101
+ N N57 1 0.19370719 0.30016490 0.79386774 1 -0.38452 0.02608 3.235866 0.01 -0.31906 0.028527 3.528226 0.007 -0.3383 0.026935 3.541965 0.006 -0.347337 -0.305299 0.030324 3.517362 0.009
102
+ N N58 1 0.88676099 0.60128408 0.48899298 1 -0.087759 0.000921 3.578054 0.001 0.002256 0.002401 3.802082 0.002 -0.013435 0.001851 3.828926 0.002 -0.24617 0.012635 0.003139 3.783422 0.003
103
+ N N59 1 0.11322690 0.39871196 0.98900628 1 -0.087783 0.000925 3.577896 0.001 0.002221 0.002402 3.801967 0.002 -0.013461 0.001851 3.828815 0.002 -0.246204 0.01258 0.003139 3.783285 0.003
104
+ O O60 1 0.80374506 0.02696858 0.97381626 1 -0.645331 0.02839 2.080275 0.016 -0.579553 0.030758 2.346746 0.015 -0.607173 0.02836 2.331954 0.012 -0.317831 -0.560579 0.034565 2.356718 0.019
105
+ O O61 1 0.19625202 0.97302247 0.47380885 1 -0.645249 0.028398 2.080538 0.016 -0.579436 0.030762 2.346963 0.015 -0.607051 0.028365 2.33217 0.012 -0.317764 -0.560466 0.034568 2.356937 0.019
106
+ O O62 1 0.66359186 0.14453721 0.81553984 1 -0.655949 0.007356 2.007229 0.009 -0.589381 0.015006 2.23093 0.017 -0.614473 0.010189 2.219032 0.012 -0.311761 -0.572155 0.021155 2.239223 0.023
107
+ O O63 1 0.33641528 0.85543130 0.31552572 1 -0.656097 0.007339 2.007136 0.009 -0.589482 0.014999 2.230839 0.017 -0.61459 0.010184 2.218963 0.012 -0.311788 -0.572246 0.021147 2.239111 0.023
108
+ O O64 1 0.80381556 0.02676646 0.25662623 1 -0.644792 0.028399 2.081803 0.016 -0.578894 0.030766 2.347821 0.015 -0.606376 0.028359 2.332998 0.012 -0.317751 -0.559977 0.034572 2.35777 0.019
109
+ O O65 1 0.19617651 0.97322507 0.75661704 1 -0.644932 0.02842 2.081608 0.016 -0.57906 0.030766 2.347704 0.015 -0.60655 0.02836 2.332883 0.012 -0.31782 -0.560136 0.034572 2.357659 0.019
110
+ O O66 1 0.66356108 0.14435281 0.41486677 1 -0.655299 0.007339 2.00895 0.009 -0.588609 0.014956 2.232263 0.017 -0.613696 0.010156 2.220412 0.012 -0.311447 -0.571381 0.021094 2.240533 0.023
111
+ O O67 1 0.33644683 0.85565769 0.91484152 1 -0.65538 0.00737 2.009175 0.009 -0.588681 0.014952 2.232495 0.017 -0.613767 0.010156 2.220636 0.012 -0.311471 -0.571462 0.021089 2.240791 0.023
112
+ O O68 1 0.09489212 0.87279184 0.11511306 1 -0.850063 0.0286 1.864342 0.016 -0.793109 0.040745 2.07418 0.025 -0.813477 0.036093 2.036045 0.021 -0.582169 -0.777754 0.045317 2.099483 0.029
113
+ O O69 1 0.90511923 0.12720549 0.61512049 1 -0.849938 0.028607 1.864404 0.016 -0.793006 0.040748 2.074228 0.025 -0.813373 0.036095 2.036097 0.021 -0.582194 -0.77765 0.045319 2.099529 0.029
114
+ O O70 1 0.53725095 0.77382433 0.11517402 1 -0.853686 0.033054 1.901113 0.023 -0.800458 0.04466 2.114303 0.031 -0.822392 0.039307 2.083151 0.027 -0.580809 -0.784096 0.050396 2.13582 0.037
115
+ O O71 1 0.46275428 0.22617417 0.61518211 1 -0.853654 0.033048 1.901191 0.023 -0.800396 0.044659 2.114332 0.031 -0.822346 0.039307 2.083217 0.027 -0.580724 -0.784028 0.050394 2.135849 0.037
qmof_database/relaxed_structures/qmof-0e45b30.cif ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu3H8C12(N7O2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.08781391
5
+ _cell_length_b 9.04835697
6
+ _cell_length_c 17.29701957
7
+ _cell_angle_alpha 100.16645066
8
+ _cell_angle_beta 89.98628897
9
+ _cell_angle_gamma 90.00185851
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu3H8C12(N7O2)2
12
+ _chemical_formula_sum 'Cu6 H16 C24 N28 O8'
13
+ _cell_volume 937.84152969
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 0.15924440 0.02983509 0.83218867 1 0.757759 0.756482 -0.608677 2.339866 -0.454
33
+ Cu Cu1 1 0.65941123 0.97014206 0.66783697 1 0.756287 0.754795 0.612805 2.338243 0.448
34
+ Cu Cu2 1 0.84201403 0.97010818 0.16785771 1 0.756647 0.758124 -0.667818 2.334081 -0.497
35
+ Cu Cu3 1 0.34156807 0.02994891 0.33191326 1 0.757489 0.759197 -0.675898 2.335184 -0.502
36
+ Cu Cu4 1 0.99950257 0.99990118 0.99975232 1 0.760857 0.883664 0.707675 2.31083 0.517
37
+ Cu Cu5 1 0.49925264 0.00010689 0.50044836 1 0.761381 0.884603 -0.704722 2.311168 -0.524
38
+ H H6 1 0.41587565 0.26781467 0.77084449 1 0.115249 0.095008 -0.00099 1.046874 -0.002
39
+ H H7 1 0.91585742 0.73226725 0.72922897 1 0.11524 0.09498 0.001005 1.047026 0.002
40
+ H H8 1 0.58479142 0.73181860 0.22922920 1 0.114973 0.09486 -0.000849 1.046047 -0.002
41
+ H H9 1 0.08456009 0.26834804 0.27058385 1 0.114834 0.094554 -0.001122 1.046896 -0.002
42
+ H H10 1 0.41354104 0.54968536 0.79230107 1 0.109712 0.120717 -0.000714 1.010521 -0.001
43
+ H H11 1 0.91353845 0.45041438 0.70785113 1 0.109918 0.121041 0.000654 1.010313 0.001
44
+ H H12 1 0.58667271 0.45002222 0.20767490 1 0.109788 0.121061 -0.000662 1.010251 -0.001
45
+ H H13 1 0.08637632 0.55016326 0.29225768 1 0.10991 0.121259 -0.000656 1.010576 -0.001
46
+ H H14 1 0.83187385 0.53982819 0.93444267 1 0.110879 0.121181 -0.000182 1.03054 -0.001
47
+ H H15 1 0.33214876 0.46016219 0.56565359 1 0.110624 0.120403 0.000215 1.030651 0.001
48
+ H H16 1 0.16818881 0.45968536 0.06540776 1 0.110976 0.121189 -0.000172 1.031444 -0.001
49
+ H H17 1 0.66731914 0.54036337 0.43467068 1 0.11032 0.120537 -0.001016 1.031084 -0.001
50
+ H H18 1 0.85151299 0.26012807 0.90512773 1 0.117588 0.087152 -0.000916 1.045171 -0.002
51
+ H H19 1 0.35175033 0.73983424 0.59489201 1 0.117631 0.087349 0.000946 1.045324 0.002
52
+ H H20 1 0.14871886 0.73930463 0.09471576 1 0.117486 0.087019 -0.000786 1.047178 -0.002
53
+ H H21 1 0.64797881 0.26069733 0.40523219 1 0.117297 0.086781 -0.001372 1.046753 -0.002
54
+ C C22 1 0.28781282 0.33286158 0.80558353 1 0.043562 0.086304 -0.000273 3.910911 0.0
55
+ C C23 1 0.78785789 0.66719429 0.69448897 1 0.043717 0.086533 0.000297 3.910766 0.0
56
+ C C24 1 0.71272944 0.66678307 0.19441260 1 0.043235 0.085664 -0.000252 3.911525 0.0
57
+ C C25 1 0.21238546 0.33336911 0.30544102 1 0.043294 0.0859 -0.000939 3.911204 0.0
58
+ C C26 1 0.28641284 0.48911458 0.81809875 1 -0.074547 -0.134579 -0.00275 3.925212 -0.003
59
+ C C27 1 0.78645060 0.51095356 0.68202184 1 -0.074688 -0.134889 0.002656 3.925702 0.003
60
+ C C28 1 0.71390110 0.51052561 0.18187790 1 -0.074722 -0.135048 -0.002733 3.925933 -0.003
61
+ C C29 1 0.21350524 0.48961406 0.31804789 1 -0.075023 -0.135074 -0.005774 3.925141 -0.006
62
+ C C30 1 0.12339079 0.56652378 0.86581354 1 0.013246 0.028204 0.003744 3.920044 0.004
63
+ C C31 1 0.62349849 0.43350618 0.63432234 1 0.012639 0.02791 -0.003754 3.9206 -0.004
64
+ C C32 1 0.87689359 0.43307826 0.13414801 1 0.013008 0.028229 0.003569 3.922869 0.004
65
+ C C33 1 0.37632262 0.56703316 0.36584825 1 0.013216 0.028041 -0.008897 3.922197 -0.01
66
+ C C34 1 0.96239680 0.48395570 0.89714563 1 -0.071275 -0.125809 -0.004337 3.897288 -0.005
67
+ C C35 1 0.46259798 0.51604946 0.60295785 1 -0.070735 -0.124963 0.004352 3.897425 0.005
68
+ C C36 1 0.03773156 0.51557124 0.10274477 1 -0.071917 -0.126717 -0.004317 3.900955 -0.005
69
+ C C37 1 0.53707856 0.48447404 0.39727545 1 -0.071609 -0.126397 -0.005353 3.898907 -0.006
70
+ C C38 1 0.97169751 0.32823931 0.88074513 1 0.049947 0.101836 -6.9e-05 3.908715 0.0
71
+ C C39 1 0.47189674 0.67175353 0.61930613 1 0.049487 0.101254 0.000116 3.909234 0.0
72
+ C C40 1 0.02857211 0.67125058 0.11914183 1 0.048994 0.101482 3.4e-05 3.909555 0.0
73
+ C C41 1 0.52797532 0.32880167 0.38079540 1 0.049628 0.102674 -0.00121 3.909594 -0.001
74
+ C C42 1 0.11801559 0.73536526 0.88422415 1 0.224358 0.589572 -0.000115 4.143824 -0.001
75
+ C C43 1 0.61807178 0.26466360 0.61592654 1 0.224821 0.589949 -0.000159 4.144937 0.001
76
+ C C44 1 0.88258251 0.26428381 0.11580940 1 0.224907 0.589947 -5.9e-05 4.144541 -0.001
77
+ C C45 1 0.38192838 0.73581173 0.38424735 1 0.224873 0.590294 -0.001847 4.143977 0.002
78
+ N N46 1 0.13328005 0.25405150 0.83678698 1 -0.341432 -0.231063 -0.061049 3.619478 -0.077
79
+ N N47 1 0.63340127 0.74597971 0.66325164 1 -0.34139 -0.230901 0.060875 3.619753 0.075
80
+ N N48 1 0.86728521 0.74556843 0.16321495 1 -0.341243 -0.231835 -0.059952 3.617692 -0.075
81
+ N N49 1 0.36687331 0.25452651 0.33663142 1 -0.341841 -0.233353 -0.061103 3.618251 -0.077
82
+ N N50 1 0.26751318 0.06207405 0.94480491 1 -0.362617 -0.565954 -0.003256 3.26407 -0.004
83
+ N N51 1 0.76784426 0.93792948 0.55512336 1 -0.362351 -0.566436 0.002646 3.26364 0.003
84
+ N N52 1 0.73182186 0.93786763 0.05491476 1 -0.360795 -0.565136 -0.001623 3.255655 -0.002
85
+ N N53 1 0.23345856 0.06283362 0.44490492 1 -0.360106 -0.561835 -0.088227 3.260242 -0.107
86
+ N N54 1 0.35989568 0.17813469 0.97351338 1 0.09583 0.437576 -0.000809 4.404769 -0.001
87
+ N N55 1 0.85992205 0.82171540 0.52643802 1 0.095243 0.437002 0.000778 4.405294 0.001
88
+ N N56 1 0.63978262 0.82161805 0.02634483 1 0.095527 0.437309 -0.001088 4.406428 -0.001
89
+ N N57 1 0.14010934 0.17843331 0.47363963 1 0.096613 0.437139 0.000508 4.402916 0.012
90
+ N N58 1 0.45271775 0.28682352 0.00065045 1 -0.129313 -0.273593 0.00156 2.527664 0.002
91
+ N N59 1 0.95247255 0.71283702 0.49934962 1 -0.12981 -0.274408 -0.001045 2.527402 -0.003
92
+ N N60 1 0.54729883 0.71259176 0.99948513 1 -0.130653 -0.275367 0.002632 2.528854 0.003
93
+ N N61 1 0.04680980 0.28701748 0.50072213 1 -0.127712 -0.271265 -0.105128 2.524356 -0.114
94
+ N N62 1 0.52134696 0.01266183 0.77674812 1 -0.302788 -0.510537 0.047869 3.086344 0.056
95
+ N N63 1 0.02151344 0.98734542 0.72331440 1 -0.30313 -0.51089 -0.047307 3.087388 -0.057
96
+ N N64 1 0.48054255 0.98788057 0.22244099 1 -0.301123 -0.510283 -0.04919 3.07753 -0.062
97
+ N N65 1 0.98049051 0.01202716 0.27739700 1 -0.300321 -0.508294 -0.050087 3.077039 -0.063
98
+ N N66 1 0.65055286 0.00562444 0.82833178 1 0.083765 0.447846 0.000649 4.435653 -0.006
99
+ N N67 1 0.15061375 0.99414397 0.67165498 1 0.084765 0.448602 -0.00053 4.43671 0.006
100
+ N N68 1 0.34892835 0.99281810 0.17134695 1 0.086192 0.450024 0.003587 4.428439 0.011
101
+ N N69 1 0.84878688 0.00693564 0.32846983 1 0.085948 0.448954 0.003503 4.428157 0.012
102
+ N N70 1 0.77622420 0.00056205 0.87897914 1 -0.207116 -0.424055 0.065544 2.871835 0.072
103
+ N N71 1 0.27594717 0.99887000 0.62085142 1 -0.208065 -0.424772 -0.065302 2.873717 -0.073
104
+ N N72 1 0.21996160 0.99583964 0.12144507 1 -0.209234 -0.425066 -0.069776 2.879405 -0.079
105
+ N N73 1 0.71965443 0.00370175 0.37831712 1 -0.208316 -0.423992 -0.067575 2.876554 -0.078
106
+ O O74 1 0.17696182 0.80436847 0.82980034 1 -0.30673 -0.510893 -0.039954 2.343615 -0.053
107
+ O O75 1 0.67723364 0.19561628 0.67029216 1 -0.307136 -0.511216 0.039433 2.34493 0.051
108
+ O O76 1 0.82481563 0.19536112 0.17039673 1 -0.307299 -0.51124 -0.043571 2.347086 -0.058
109
+ O O77 1 0.32390163 0.80475499 0.32968701 1 -0.307918 -0.512486 -0.044198 2.345058 -0.06
110
+ O O78 1 0.04893416 0.78918884 0.95280894 1 -0.306315 -0.537012 0.057678 2.453719 0.076
111
+ O O79 1 0.54872091 0.21085053 0.54738147 1 -0.306813 -0.538238 -0.05669 2.454295 -0.076
112
+ O O80 1 0.95079175 0.21042790 0.04710717 1 -0.306631 -0.537993 0.057876 2.454878 0.076
113
+ O O81 1 0.45018357 0.78966272 0.45292260 1 -0.306947 -0.53861 -0.056356 2.45436 -0.076
qmof_database/relaxed_structures/qmof-10f4743.cif ADDED
@@ -0,0 +1,181 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd3H42C60(N3O4)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.19791595
5
+ _cell_length_b 13.61612285
6
+ _cell_length_c 14.31330000
7
+ _cell_angle_alpha 94.12854874
8
+ _cell_angle_beta 106.78148367
9
+ _cell_angle_gamma 89.98942827
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd3H42C60(N3O4)4
12
+ _chemical_formula_sum 'Cd3 H42 C60 N12 O16'
13
+ _cell_volume 1525.33913085
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_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 0.15821347 0.43909951 0.36082466 1 0 1.131843 0 1.653299 0 0 0.940618 0 2.092391 0 0 0.999455 0 2.039316 0 1.282789 0 0.764187 0.898925 0 2.128441 0
50
+ Cd Cd1 1 0.79709802 0.56036663 0.63932272 1 0 1.131107 0 1.653052 0 0 0.939888 0 2.092231 0 0 0.998662 0 2.03927 0 1.284675 0 0.764287 0.898245 0 2.128205 0
51
+ Cd Cd2 1 0.17716586 0.00036752 0.99952269 1 0 1.075509 0 1.761579 0 0 0.888244 0 2.213475 0 0 0.945868 0 2.160894 0 1.240593 0 0.758586 0.847466 0 2.249189 0
52
+ H H3 1 0.57940864 0.05115032 0.53238086 1 0 0.105509 0 0.988726 0 0 0.115432 0 1.052766 0 0 0.118058 0 1.052155 0 0.082766 0 0.101041 0.113591 0 1.053239 0
53
+ H H4 1 0.04634193 0.94847123 0.46766084 1 0 0.105683 0 0.987734 0 0 0.115519 0 1.051832 0 0 0.118148 0 1.051218 0 0.093883 0 0.10117 0.113685 0 1.052287 0
54
+ H H5 1 0.74727246 0.98477433 0.42446152 1 0 0.0847 0 0.984261 0 0 0.093208 0 1.048545 0 0 0.094766 0 1.049919 0 0.080406 0 0.094816 0.092087 0 1.047714 0
55
+ H H6 1 0.32285355 0.01515287 0.57556911 1 0 0.084739 0 0.985212 0 0 0.093451 0 1.049284 0 0 0.094925 0 1.050754 0 0.080117 0 0.094826 0.09238 0 1.048397 0
56
+ H H7 1 0.95614844 0.09559328 0.38164696 1 0 0.097205 0 0.957633 0 0 0.106079 0 1.022471 0 0 0.109645 0 1.020372 0 0.095762 0 0.099187 0.10356 0 1.024 0
57
+ H H8 1 0.57529744 0.90451436 0.61853563 1 0 0.096751 0 0.958145 0 0 0.10596 0 1.022871 0 0 0.109462 0 1.020802 0 0.095012 0 0.099098 0.103441 0 1.024406 0
58
+ H H9 1 0.73312465 0.09618395 0.72529721 1 0 0.116112 0 0.94122 0 0 0.128527 0 0.996139 0 0 0.131943 0 0.994873 0 0.072089 0 0.107149 0.126083 0 0.997195 0
59
+ H H10 1 0.00770475 0.90323137 0.27494643 1 0 0.115741 0 0.94201 0 0 0.12835 0 0.996551 0 0 0.13176 0 0.99531 0 0.093057 0 0.107153 0.125929 0 0.997571 0
60
+ H H11 1 0.57445260 0.01299638 0.82498129 1 0 0.092656 0 0.969842 0 0 0.098148 0 1.039753 0 0 0.101238 0 1.038354 0 0.089351 0 0.09697 0.09593 0 1.040782 0
61
+ H H12 1 0.74923978 0.98679162 0.17487296 1 0 0.093015 0 0.96875 0 0 0.098357 0 1.038729 0 0 0.101476 0 1.0373 0 0.088897 0 0.096814 0.09606 0 1.039825 0
62
+ H H13 1 0.13972616 0.19164540 0.71204391 1 0 0.106337 0 0.942077 0 0 0.114096 0 1.005389 0 0 0.117969 0 1.002338 0 0.113489 0 0.103679 0.111294 0 1.007623 0
63
+ H H14 1 0.42673501 0.80889752 0.28731310 1 0 0.106607 0 0.940426 0 0 0.113928 0 1.004343 0 0 0.117831 0 1.001264 0 0.100801 0 0.103882 0.11111 0 1.00658 0
64
+ H H15 1 0.29149635 0.26987997 0.60684737 1 0 0.123285 0 0.954222 0 0 0.130191 0 1.019512 0 0 0.133677 0 1.018292 0 0.123654 0 0.1073 0.127659 0 1.020554 0
65
+ H H16 1 0.68390965 0.73036318 0.39295025 1 0 0.123351 0 0.95343 0 0 0.130326 0 1.018554 0 0 0.133888 0 1.017207 0 0.12539 0 0.10749 0.127758 0 1.019641 0
66
+ H H17 1 0.93528477 0.57565281 0.17573305 1 0 0.086287 0 0.947142 0 0 0.096667 0 1.01176 0 0 0.099188 0 1.008187 0 0.150208 0 0.131916 0.094801 0 1.014328 0
67
+ H H18 1 0.75935557 0.42400777 0.82474369 1 0 0.087127 0 0.94707 0 0 0.097421 0 1.011681 0 0 0.100093 0 1.007869 0 0.160748 0 0.131947 0.095532 0 1.014294 0
68
+ H H19 1 0.73679014 0.46799704 0.38973090 1 0 0.128945 0 0.975489 0 0 0.134007 0 1.03624 0 0 0.137329 0 1.034839 0 0.188028 0 0.121854 0.13155 0 1.037422 0
69
+ H H20 1 0.34622289 0.53137556 0.60989723 1 0 0.128635 0 0.976719 0 0 0.13384 0 1.037289 0 0 0.13718 0 1.035868 0 0.190968 0 0.121896 0.131366 0 1.038484 0
70
+ H H21 1 0.48644666 0.57597319 0.26853620 1 0 0.140523 0 0.961381 0 0 0.149365 0 1.021593 0 0 0.152744 0 1.019671 0 0.191785 0 0.126081 0.146892 0 1.02308 0
71
+ H H22 1 0.21709555 0.42422946 0.73126491 1 0 0.140761 0 0.960728 0 0 0.148498 0 1.022474 0 0 0.152003 0 1.020397 0 0.178718 0 0.125783 0.145914 0 1.024099 0
72
+ H H23 1 0.35558744 0.57438086 0.09141041 1 0 0.127114 0 0.94056 0 0 0.136836 0 1.002895 0 0 0.140218 0 1.001279 0 0.07786 0 0.115544 0.134409 0 1.004183 0
73
+ H H24 1 0.26369593 0.42619740 0.90856215 1 0 0.126914 0 0.940852 0 0 0.137182 0 1.002572 0 0 0.140603 0 1.000905 0 0.094001 0 0.115526 0.134727 0 1.003878 0
74
+ H H25 1 0.39049554 0.77621434 0.87760012 1 0 0.145929 0 0.924864 0 0 0.157148 0 0.981424 0 0 0.161078 0 0.978817 0 0.130173 0 0.125649 0.154308 0 0.983412 0
75
+ H H26 1 0.51300657 0.22410173 0.12251683 1 0 0.146048 0 0.924791 0 0 0.157421 0 0.981181 0 0 0.161361 0 0.978577 0 0.133686 0 0.125495 0.154578 0 0.983158 0
76
+ H H27 1 0.83561056 0.71759365 0.11350921 1 0 0.118751 0 0.955418 0 0 0.129225 0 1.01878 0 0 0.132018 0 1.01776 0 0.074903 0 0.115754 0.127187 0 1.019679 0
77
+ H H28 1 0.72140009 0.28245433 0.88705424 1 0 0.119293 0 0.956617 0 0 0.12945 0 1.020247 0 0 0.132281 0 1.019201 0 0.085015 0 0.115909 0.127382 0 1.021166 0
78
+ H H29 1 0.92210042 0.86428790 0.07844999 1 0 0.102858 0 0.939734 0 0 0.112698 0 1.003639 0 0 0.115043 0 1.000565 0 0.162409 0 0.13833 0.110954 0 1.005776 0
79
+ H H30 1 0.84231684 0.13624102 0.92159134 1 0 0.101805 0 0.941398 0 0 0.111748 0 1.005198 0 0 0.114067 0 1.002169 0 0.16036 0 0.137915 0.110043 0 1.007303 0
80
+ H H31 1 0.87660477 0.88730591 0.77950562 1 0 0.120817 0 0.923346 0 0 0.134526 0 0.972584 0 0 0.137281 0 0.971081 0 0.120418 0 0.129248 0.132485 0 0.973863 0
81
+ H H32 1 0.09866088 0.11228323 0.22030015 1 0 0.120256 0 0.921694 0 0 0.133683 0 0.971415 0 0 0.136392 0 0.969943 0 0.140242 0 0.128978 0.131671 0 0.972678 0
82
+ H H33 1 0.60275636 0.77843491 0.79226701 1 0 0.127808 0 0.938059 0 0 0.13878 0 0.994169 0 0 0.141572 0 0.992773 0 0.161739 0 0.13108 0.136727 0 0.995314 0
83
+ H H34 1 0.81184374 0.22106511 0.20805807 1 0 0.128741 0 0.93802 0 0 0.138901 0 0.995107 0 0 0.141804 0 0.99356 0 0.172243 0 0.130987 0.136779 0 0.996356 0
84
+ H H35 1 0.19883583 0.63369756 0.77703416 1 0 0.101525 0 0.9527 0 0 0.106057 0 1.022992 0 0 0.108624 0 1.020034 0 0.160108 0 0.1363 0.104102 0 1.02519 0
85
+ H H36 1 0.42255848 0.36656770 0.22308020 1 0 0.100421 0 0.952881 0 0 0.104915 0 1.023526 0 0 0.107505 0 1.020519 0 0.170207 0 0.135725 0.102959 0 1.025735 0
86
+ H H37 1 0.06953048 0.65260365 0.04404860 1 0 0.118764 0 0.944832 0 0 0.132631 0 0.999434 0 0 0.135418 0 0.997602 0 0.100974 0 0.126963 0.13052 0 1.001 0
87
+ H H38 1 0.02485081 0.34788476 0.95582124 1 0 0.11818 0 0.946008 0 0 0.131919 0 1.000865 0 0 0.134768 0 0.99892 0 0.104792 0 0.126762 0.129829 0 1.002413 0
88
+ H H39 1 0.78270561 0.59639796 0.88887001 1 0 0.093758 0 0.973734 0 0 0.101605 0 1.037283 0 0 0.103788 0 1.036922 0 0.120297 0 0.112308 0.100016 0 1.03764 0
89
+ H H40 1 0.89371854 0.40345043 0.11083178 1 0 0.092491 0 0.973918 0 0 0.100392 0 1.037505 0 0 0.102608 0 1.037094 0 0.082574 0 0.11207 0.098814 0 1.037844 0
90
+ H H41 1 0.40441083 0.30039929 0.42142523 1 0 0.421558 0 0.828767 0 0 0.399679 0 0.891338 0 0 0.408417 0 0.881365 0 0.617948 0 0.311889 0.393477 0 0.898414 0
91
+ H H42 1 0.98292319 0.69873984 0.57843870 1 0 0.421551 0 0.829173 0 0 0.400152 0 0.891098 0 0 0.408891 0 0.881094 0 0.626425 0 0.312262 0.393946 0 0.89821 0
92
+ H H43 1 0.54161174 0.38743511 0.45296749 1 0 0.43928 0 0.855602 0 0 0.4033 0 0.926003 0 0 0.415603 0 0.908271 0 0.65244 0 0.289698 0.394566 0 0.938571 0
93
+ H H44 1 0.08871799 0.61188226 0.54709309 1 0 0.439872 0 0.85416 0 0 0.404045 0 0.924512 0 0 0.416353 0 0.90674 0 0.643495 0 0.290233 0.395294 0 0.937121 0
94
+ C C45 1 0.02737835 0.28603449 0.43821605 1 0 0.609162 0 3.972751 0 0 0.564903 0 4.260953 0 0 0.598065 0 4.25596 0 1.548877 0 0.182011 0.542453 0 4.263382 0
95
+ C C46 1 0.59008784 0.71419320 0.56201678 1 0 0.60997 0 3.974099 0 0 0.565872 0 4.262093 0 0 0.599064 0 4.257098 0 1.558803 0 0.182557 0.543405 0 4.264533 0
96
+ C C47 1 0.83979290 0.36115953 0.58118837 1 0 0.695437 0 3.899583 0 0 0.632224 0 4.215443 0 0 0.669273 0 4.203836 0 1.625817 0 0.203348 0.60685 0 4.222702 0
97
+ C C48 1 0.25893073 0.63868812 0.41890027 1 0 0.69691 0 3.898987 0 0 0.633314 0 4.215359 0 0 0.670419 0 4.203747 0 1.613367 0 0.20338 0.607925 0 4.222593 0
98
+ C C49 1 0.91436128 0.21918334 0.47244269 1 0 -0.052638 0 3.745219 0 0 -0.038258 0 3.979333 0 0 -0.04337 0 4.000648 0 -0.026898 0 -0.016598 -0.035013 0 3.965093 0
99
+ C C50 1 0.44232902 0.78085654 0.52768336 1 0 -0.051728 0 3.743692 0 0 -0.037594 0 3.977931 0 0 -0.042743 0 3.999378 0 -0.026067 0 -0.016623 -0.034327 0 3.963659 0
100
+ C C51 1 0.82522598 0.25613162 0.53746009 1 0 -0.143262 0 3.685938 0 0 -0.137726 0 3.930568 0 0 -0.142133 0 3.946796 0 0.044759 0 -0.013683 -0.134885 0 3.919916 0
101
+ C C52 1 0.28782010 0.74372929 0.46270003 1 0 -0.14389 0 3.684764 0 0 -0.137851 0 3.928766 0 0 -0.142415 0 3.945257 0 0.047903 0 -0.014105 -0.135014 0 3.91812 0
102
+ C C53 1 0.70339474 0.19460247 0.55667431 1 0 0.238532 0 3.789027 0 0 0.22235 0 4.052209 0 0 0.231795 0 4.067924 0 0.356755 0 0.079257 0.215731 0 4.041682 0
103
+ C C54 1 0.14648083 0.80515607 0.44350088 1 0 0.23926 0 3.789124 0 0 0.22352 0 4.051634 0 0 0.232932 0 4.067365 0 0.362543 0 0.080026 0.216931 0 4.041105 0
104
+ C C55 1 0.67612866 0.09717529 0.51752589 1 0 -0.18157 0 3.766767 0 0 -0.202151 0 4.013791 0 0 -0.205447 0 4.032041 0 0.003399 0 -0.105146 -0.199777 0 4.001455 0
105
+ C C56 1 0.15828825 0.90261123 0.48254995 1 0 -0.18162 0 3.768495 0 0 -0.202224 0 4.01535 0 0 -0.205518 0 4.033597 0 -0.084264 0 -0.104897 -0.199849 0 4.003003 0
106
+ C C57 1 0.77034334 0.06045533 0.45619990 1 0 -0.051129 0 3.793801 0 0 -0.062222 0 4.043551 0 0 -0.062607 0 4.063832 0 -0.034646 0 -0.095912 -0.062 0 4.029836 0
107
+ C C58 1 0.31421940 0.93947481 0.54387918 1 0 -0.051787 0 3.797194 0 0 -0.063067 0 4.046875 0 0 -0.063395 0 4.067189 0 0.02894 0 -0.096326 -0.062881 0 4.033128 0
108
+ C C59 1 0.88677831 0.12139012 0.43277944 1 0 -0.093167 0 3.757269 0 0 -0.120794 0 4.011224 0 0 -0.1221 0 4.031021 0 -0.061526 0 -0.097231 -0.119814 0 3.997848 0
109
+ C C60 1 0.45445570 0.87863871 0.56736445 1 0 -0.092879 0 3.757541 0 0 -0.12084 0 4.011669 0 0 -0.122052 0 4.031505 0 -0.053335 0 -0.096972 -0.119862 0 3.998266 0
110
+ C C61 1 0.51944876 0.18725288 0.66053502 1 0 0.275927 0 3.795013 0 0 0.264749 0 4.060944 0 0 0.276693 0 4.075324 0 0.41642 0 0.081792 0.25667 0 4.051078 0
111
+ C C62 1 0.85839545 0.81252260 0.33940103 1 0 0.275744 0 3.794394 0 0 0.264201 0 4.06109 0 0 0.276023 0 4.075543 0 0.410032 0 0.082464 0.256187 0 4.051196 0
112
+ C C63 1 0.60235427 0.11547009 0.72169864 1 0 -0.213698 0 3.77718 0 0 -0.231092 0 4.030946 0 0 -0.238082 0 4.050808 0 -0.036398 0 -0.108872 -0.226412 0 4.017465 0
113
+ C C64 1 0.88032000 0.88420006 0.27831505 1 0 -0.212597 0 3.778614 0 0 -0.229884 0 4.032286 0 0 -0.236883 0 4.052193 0 0.002048 0 -0.108435 -0.22522 0 4.018778 0
114
+ C C65 1 0.51447927 0.06972720 0.77718659 1 0 -0.058312 0 3.770009 0 0 -0.081926 0 4.022926 0 0 -0.080009 0 4.043334 0 -0.033241 0 -0.08917 -0.082883 0 4.00888 0
115
+ C C66 1 0.73693962 0.93013076 0.22261266 1 0 -0.058865 0 3.770376 0 0 -0.082193 0 4.023211 0 0 -0.080326 0 4.043612 0 -0.102415 0 -0.089007 -0.08307 0 4.009244 0
116
+ C C67 1 0.34844447 0.09722832 0.77474254 1 0 -0.077923 0 3.77277 0 0 -0.055436 0 4.003191 0 0 -0.064817 0 4.026706 0 -0.026256 0 -0.027481 -0.049437 0 3.987378 0
117
+ C C68 1 0.57317177 0.90293087 0.22486236 1 0 -0.078747 0 3.773874 0 0 -0.056565 0 4.004577 0 0 -0.06585 0 4.027954 0 0.025906 0 -0.027992 -0.050636 0 3.988839 0
118
+ C C69 1 0.26818238 0.16958337 0.71341178 1 0 -0.04428 0 3.730747 0 0 -0.067772 0 3.980848 0 0 -0.06541 0 3.999273 0 -0.071665 0 -0.081037 -0.069058 0 3.968291 0
119
+ C C70 1 0.55402833 0.83070177 0.28613013 1 0 -0.043488 0 3.729166 0 0 -0.066399 0 3.978998 0 0 -0.064098 0 3.997418 0 -0.020726 0 -0.081532 -0.067639 0 3.966463 0
120
+ C C71 1 0.35215168 0.21346585 0.65489670 1 0 -0.180693 0 3.732443 0 0 -0.204567 0 3.993707 0 0 -0.210048 0 4.012164 0 -0.024719 0 -0.102008 -0.200976 0 3.981296 0
121
+ C C72 1 0.69657475 0.78662927 0.34485681 1 0 -0.181786 0 3.731334 0 0 -0.205381 0 3.992422 0 0 -0.210911 0 4.010887 0 -0.10501 0 -0.102105 -0.201773 0 3.980032 0
122
+ C C73 1 0.26497136 0.05428268 0.84278042 1 0 0.625821 0 3.950945 0 0 0.584218 0 4.230773 0 0 0.618515 0 4.225308 0 1.537713 0 0.179416 0.560967 0 4.233639 0
123
+ C C74 1 0.42150263 0.94607390 0.15672108 1 0 0.626181 0 3.949365 0 0 0.584568 0 4.229389 0 0 0.618816 0 4.223901 0 1.527342 0 0.179703 0.561352 0 4.23227 0
124
+ C C75 1 0.84861666 0.55944158 0.21735181 1 0 0.164235 0 3.676639 0 0 0.103967 0 3.945714 0 0 0.11839 0 3.957007 0 0.938643 0 0.138305 0.094672 0 3.937688 0
125
+ C C76 1 0.63089696 0.44027202 0.78293936 1 0 0.161917 0 3.679962 0 0 0.101655 0 3.949114 0 0 0.115967 0 3.96041 0 0.925351 0 0.136593 0.092386 0 3.941074 0
126
+ C C77 1 0.73831850 0.50368295 0.32454397 1 0 0.026072 0 3.678287 0 0 -0.003671 0 3.940705 0 0 -0.002003 0 3.959782 0 0.388996 0 0.006644 -0.004789 0 3.927842 0
127
+ C C78 1 0.41307996 0.49583622 0.67524812 1 0 0.024944 0 3.678511 0 0 -0.005142 0 3.940894 0 0 -0.003508 0 3.95995 0 0.361984 0 0.005843 -0.006228 0 3.928008 0
128
+ C C79 1 0.61238470 0.55563606 0.26407876 1 0 -0.067863 0 3.629679 0 0 -0.107649 0 3.888942 0 0 -0.107107 0 3.907679 0 0.241463 0 0.002294 -0.107947 0 3.87634 0
129
+ C C80 1 0.34762345 0.44438688 0.73584662 1 0 -0.064892 0 3.625787 0 0 -0.103609 0 3.884848 0 0 -0.10316 0 3.903555 0 0.261346 0 0.003355 -0.103826 0 3.872255 0
130
+ C C81 1 0.60314676 0.64278162 0.11284473 1 0 0.232014 0 3.796831 0 0 0.226288 0 4.04247 0 0 0.23434 0 4.064379 0 0.274726 0 0.109217 0.220888 0 4.027697 0
131
+ C C82 1 0.48978013 0.35755287 0.88743302 1 0 0.231594 0 3.794941 0 0 0.226351 0 4.04041 0 0 0.2344 0 4.062354 0 0.303289 0 0.109442 0.220945 0 4.025626 0
132
+ C C83 1 0.43022694 0.62588249 0.06470463 1 0 -0.225592 0 3.671671 0 0 -0.258194 0 3.926959 0 0 -0.263872 0 3.9443 0 0.135444 0 -0.086649 -0.254559 0 3.915459 0
133
+ C C84 1 0.36511566 0.37463391 0.93539004 1 0 -0.224577 0 3.667908 0 0 -0.2579 0 3.9236 0 0 -0.26358 0 3.940758 0 0.092934 0 -0.08652 -0.254247 0 3.912205 0
134
+ C C85 1 0.35738769 0.67243628 0.97900819 1 0 0.224446 0 3.798898 0 0 0.218782 0 4.046161 0 0 0.226588 0 4.067491 0 0.30281 0 0.10739 0.21357 0 4.03176 0
135
+ C C86 1 0.37819216 0.32806244 0.02106405 1 0 0.224121 0 3.797421 0 0 0.218049 0 4.045531 0 0 0.225905 0 4.066806 0 0.319905 0 0.1065 0.212808 0 4.031159 0
136
+ C C87 1 0.45158536 0.73550105 0.94081574 1 0 -0.22264 0 3.655468 0 0 -0.254524 0 3.90571 0 0 -0.260696 0 3.923407 0 -0.00416 0 -0.081197 -0.250578 0 3.894012 0
137
+ C C88 1 0.51067800 0.26483123 0.05936332 1 0 -0.221924 0 3.655232 0 0 -0.253948 0 3.90506 0 0 -0.260158 0 3.922772 0 0.006667 0 -0.080585 -0.249973 0 3.893345 0
138
+ C C89 1 0.62500095 0.74923025 0.98904569 1 0 0.230857 0 3.791285 0 0 0.22558 0 4.03684 0 0 0.233487 0 4.058589 0 0.35259 0 0.11053 0.22029 0 4.022191 0
139
+ C C90 1 0.63565511 0.25090317 0.01129667 1 0 0.228773 0 3.795917 0 0 0.224406 0 4.040375 0 0 0.232299 0 4.062164 0 0.365828 0 0.109996 0.219124 0 4.025699 0
140
+ C C91 1 0.70122348 0.70443303 0.07536811 1 0 -0.243484 0 3.698747 0 0 -0.276855 0 3.9574 0 0 -0.284626 0 3.979171 0 0.065446 0 -0.089264 -0.271826 0 3.942961 0
141
+ C C92 1 0.62531130 0.29572837 0.92505370 1 0 -0.243308 0 3.700537 0 0 -0.27676 0 3.958806 0 0 -0.284607 0 3.980582 0 0.033157 0 -0.089037 -0.271688 0 3.944388 0
142
+ C C93 1 0.87446206 0.85639182 0.99926652 1 0 0.164678 0 3.660552 0 0 0.102884 0 3.928056 0 0 0.116982 0 3.941047 0 0.979309 0 0.142274 0.093843 0 3.918822 0
143
+ C C94 1 0.87467823 0.14387859 0.00078788 1 0 0.164714 0 3.663591 0 0 0.103033 0 3.931208 0 0 0.117103 0 3.944246 0 0.972247 0 0.14264 0.093975 0 3.921979 0
144
+ C C95 1 0.84410366 0.86821200 0.84422060 1 0 0.028842 0 3.707903 0 0 -0.006217 0 3.975488 0 0 -0.004281 0 3.994746 0 0.442433 0 0.010682 -0.007569 0 3.962515 0
145
+ C C96 1 0.00085251 0.13160988 0.15571413 1 0 0.029425 0 3.705465 0 0 -0.005276 0 3.972834 0 0 -0.003303 0 3.992053 0 0.443609 0 0.010771 -0.006645 0 3.959869 0
146
+ C C97 1 0.70602670 0.81456935 0.84941699 1 0 -0.031967 0 3.624303 0 0 -0.074404 0 3.888364 0 0 -0.071897 0 3.90488 0 0.296122 0 0.013606 -0.076099 0 3.877395 0
147
+ C C98 1 0.85738847 0.18512953 0.15076197 1 0 -0.031634 0 3.624237 0 0 -0.073445 0 3.888119 0 0 -0.070985 0 3.904523 0 0.260029 0 0.014635 -0.075117 0 3.877206 0
148
+ C C99 1 0.12218330 0.63120743 0.82722304 1 0 0.174764 0 3.637655 0 0 0.11671 0 3.898881 0 0 0.130909 0 3.911308 0 0.969029 0 0.148506 0.107547 0 3.89013 0
149
+ C C100 1 0.29545088 0.36905635 0.17279171 1 0 0.177469 0 3.637368 0 0 0.119395 0 3.898552 0 0 0.133568 0 3.910995 0 0.958166 0 0.149673 0.110232 0 3.889802 0
150
+ C C101 1 0.05148892 0.63818582 0.96632462 1 0 -0.066277 0 3.682422 0 0 -0.111194 0 3.949182 0 0 -0.109458 0 3.967591 0 0.327637 0 -0.002996 -0.112288 0 3.936829 0
151
+ C C102 1 0.08489904 0.36217149 0.03356743 1 0 -0.066607 0 3.684488 0 0 -0.111602 0 3.951387 0 0 -0.109908 0 3.969737 0 0.285464 0 -0.003177 -0.112713 0 3.93907 0
152
+ C C103 1 0.91229610 0.61110304 0.88864894 1 0 -0.00491 0 3.785538 0 0 -0.04118 0 4.063641 0 0 -0.039452 0 4.08505 0 0.381764 0 -0.006731 -0.042302 0 4.049149 0
153
+ C C104 1 0.02364786 0.38893758 0.11116111 1 0 -0.002315 0 3.787185 0 0 -0.038367 0 4.064949 0 0 -0.036648 0 4.086344 0 0.453064 0 -0.006057 -0.039501 0 4.050457 0
154
+ N N105 1 0.88351902 0.50572528 0.29361052 1 0 -0.363825 0 3.209748 0 0 -0.296809 0 3.49179 0 0 -0.316346 0 3.508488 0 -1.189715 0 -0.342403 -0.283404 0 3.479954 0
155
+ N N106 1 0.58943747 0.49362818 0.70640445 1 0 -0.364615 0 3.208032 0 0 -0.297638 0 3.490189 0 0 -0.317101 0 3.506875 0 -1.171633 0 -0.342332 -0.284279 0 3.478387 0
156
+ N N107 1 0.68394410 0.59104504 0.19547798 1 0 -0.107238 0 3.603713 0 0 -0.01754 0 3.814576 0 0 -0.033385 0 3.840555 0 -1.248793 0 -0.228762 -0.006935 0 3.796726 0
157
+ N N108 1 0.48797104 0.40909206 0.80477571 1 0 -0.108431 0 3.604088 0 0 -0.018778 0 3.814652 0 0 -0.034654 0 3.840735 0 -1.260252 0 -0.228563 -0.008151 0 3.796747 0
158
+ N N109 1 0.72611466 0.80759390 0.94858830 1 0 -0.102442 0 3.603346 0 0 -0.012916 0 3.814207 0 0 -0.028419 0 3.839335 0 -1.27443 0 -0.225508 -0.002583 0 3.796991 0
159
+ N N110 1 0.77739718 0.19238264 0.05165394 1 0 -0.102274 0 3.606861 0 0 -0.013164 0 3.817317 0 0 -0.028659 0 3.842454 0 -1.274755 0 -0.226089 -0.002838 0 3.800104 0
160
+ N N111 1 0.94695306 0.89392341 0.93786993 1 0 -0.377232 0 3.265743 0 0 -0.30522 0 3.553854 0 0 -0.325916 0 3.571101 0 -1.235273 0 -0.353375 -0.291004 0 3.541593 0
161
+ N N112 1 0.00923463 0.10628366 0.06197494 1 0 -0.377326 0 3.267049 0 0 -0.305567 0 3.555322 0 0 -0.326236 0 3.572566 0 -1.22513 0 -0.353535 -0.291368 0 3.543069 0
162
+ N N113 1 0.18451392 0.65127574 0.92651072 1 0 -0.096508 0 3.597351 0 0 -0.006615 0 3.807747 0 0 -0.021937 0 3.832432 0 -1.249323 0 -0.22637 0.003604 0 3.790754 0
163
+ N N114 1 0.25809064 0.34925171 0.07347059 1 0 -0.097249 0 3.59814 0 0 -0.00707 0 3.808573 0 0 -0.022421 0 3.833278 0 -1.264976 0 -0.226387 0.003166 0 3.79159 0
164
+ N N115 1 0.95853432 0.60603146 0.80281832 1 0 -0.360796 0 3.217649 0 0 -0.288305 0 3.494631 0 0 -0.30927 0 3.513121 0 -1.201583 0 -0.338984 -0.274015 0 3.481673 0
165
+ N N116 1 0.15618316 0.39392667 0.19710994 1 0 -0.363466 0 3.220216 0 0 -0.291553 0 3.497689 0 0 -0.312486 0 3.51615 0 -1.189894 0 -0.339835 -0.277281 0 3.484764 0
166
+ O O117 1 0.06700973 0.37070612 0.48414653 1 0 -0.617052 0 1.964983 0 0 -0.553134 0 2.196938 0 0 -0.581828 0 2.189287 0 -1.148237 0 -0.326644 -0.532996 0 2.201353 0
167
+ O O118 1 0.58371969 0.62947443 0.51614885 1 0 -0.617683 0 1.966539 0 0 -0.553673 0 2.199128 0 0 -0.582386 0 2.191274 0 -1.158715 0 -0.326911 -0.533479 0 2.203577 0
168
+ O O119 1 0.07278222 0.25816880 0.36275763 1 0 -0.661058 0 1.915614 0 0 -0.607306 0 2.142457 0 0 -0.634139 0 2.13439 0 -1.184345 0 -0.345754 -0.588302 0 2.147187 0
169
+ O O120 1 0.71132307 0.74217968 0.63748359 1 0 -0.661261 0 1.915482 0 0 -0.60802 0 2.142385 0 0 -0.634768 0 2.1343 0 -1.188707 0 -0.346401 -0.589081 0 2.147125 0
170
+ O O121 1 0.73646379 0.42177984 0.52988247 1 0 -0.661671 0 2.050296 0 0 -0.581708 0 2.287514 0 0 -0.614144 0 2.276332 0 -1.168589 0 -0.316521 -0.558886 0 2.294475 0
171
+ O O122 1 0.20718746 0.57789547 0.46998029 1 0 -0.663118 0 2.050495 0 0 -0.582741 0 2.287834 0 0 -0.61523 0 2.27664 0 -1.164531 0 -0.316884 -0.559847 0 2.294783 0
172
+ O O123 1 0.93671927 0.38462313 0.66551611 1 0 -0.630567 0 1.879539 0 0 -0.58313 0 2.110611 0 0 -0.609514 0 2.100013 0 -1.181623 0 -0.333147 -0.564368 0 2.117185 0
173
+ O O124 1 0.27146378 0.61547714 0.33466123 1 0 -0.631511 0 1.877292 0 0 -0.584546 0 2.108681 0 0 -0.610855 0 2.097963 0 -1.17651 0 -0.333454 -0.565821 0 2.115264 0
174
+ O O125 1 0.60080125 0.24049119 0.60791569 1 0 -0.29642 0 2.382576 0 0 -0.227006 0 2.609471 0 0 -0.24514 0 2.611984 0 -1.10896 0 -0.152288 -0.214259 0 2.607478 0
175
+ O O126 1 0.99236263 0.75917823 0.39226006 1 0 -0.297005 0 2.381544 0 0 -0.22812 0 2.608978 0 0 -0.246032 0 2.611356 0 -1.103467 0 -0.153986 -0.215468 0 2.607029 0
176
+ O O127 1 0.14270328 0.10074587 0.86358402 1 0 -0.657219 0 1.88913 0 0 -0.601938 0 2.113766 0 0 -0.629226 0 2.103725 0 -1.17634 0 -0.358694 -0.582778 0 2.119923 0
177
+ O O128 1 0.27801182 0.89993256 0.13584168 1 0 -0.65844 0 1.889516 0 0 -0.603477 0 2.114625 0 0 -0.630695 0 2.104551 0 -1.174532 0 -0.359592 -0.58436 0 2.1208 0
178
+ O O129 1 0.32518447 0.97538830 0.88215749 1 0 -0.643096 0 1.916301 0 0 -0.584376 0 2.1432 0 0 -0.611795 0 2.132341 0 -1.167734 0 -0.350824 -0.565152 0 2.149901 0
179
+ O O130 1 0.44267902 0.02486296 0.11734258 1 0 -0.643214 0 1.915363 0 0 -0.584309 0 2.142507 0 0 -0.611769 0 2.131726 0 -1.157132 0 -0.350935 -0.565067 0 2.149174 0
180
+ O O131 1 0.43336986 0.36385883 0.40238016 1 0 -0.822255 0 1.820325 0 0 -0.759517 0 2.011854 0 0 -0.780469 0 1.980263 0 -1.244189 0 -0.575973 -0.744758 0 2.033859 0
181
+ O O132 1 0.03143213 0.63538194 0.59764365 1 0 -0.822953 0 1.818096 0 0 -0.761376 0 2.008077 0 0 -0.782251 0 1.976512 0 -1.244876 0 -0.577094 -0.746655 0 2.030079 0
qmof_database/relaxed_structures/qmof-129e3a9.cif ADDED
@@ -0,0 +1,159 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH28C26N4O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.28693597
5
+ _cell_length_b 10.98071862
6
+ _cell_length_c 11.68931296
7
+ _cell_angle_alpha 107.06217533
8
+ _cell_angle_beta 95.68881377
9
+ _cell_angle_gamma 104.48733240
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH28C26N4O5
12
+ _chemical_formula_sum 'Ni2 H56 C52 N8 O10'
13
+ _cell_volume 1200.73036526
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
+ Ni Ni0 1 0.61603268 0.40135502 0.15438617 1 0.611722 0.658675 0.009734 2.574367 0.009
33
+ Ni Ni1 1 0.38397183 0.59864844 0.84561822 1 0.611754 0.658746 0.009734 2.574367 0.009
34
+ H H2 1 0.80539687 0.55736397 0.09524823 1 0.279998 0.369183 8.6e-05 0.978952 0.0
35
+ H H3 1 0.19459866 0.44263261 0.90475451 1 0.279993 0.369206 8.6e-05 0.978917 0.0
36
+ H H4 1 0.68910757 0.57697113 0.00418051 1 0.28563 0.373065 -4.5e-05 0.96348 0.0
37
+ H H5 1 0.31089310 0.42303242 0.99582619 1 0.285643 0.373072 -4.5e-05 0.963487 0.0
38
+ H H6 1 0.17119030 0.45217243 0.15946703 1 0.1071 0.11343 0.000145 1.010129 0.0
39
+ H H7 1 0.82880749 0.54782815 0.84053866 1 0.1071 0.113447 0.000145 1.010087 0.0
40
+ H H8 1 0.83124586 0.16428185 0.20417803 1 0.103017 0.104904 0.000242 1.046987 0.0
41
+ H H9 1 0.16874511 0.83570971 0.79581876 1 0.102978 0.104864 0.000242 1.04694 0.0
42
+ H H10 1 0.21722021 0.08098015 0.18229571 1 0.101377 0.098481 -0.000113 1.054614 0.0
43
+ H H11 1 0.78278748 0.91902726 0.81770911 1 0.101373 0.098464 -0.000114 1.054734 0.0
44
+ H H12 1 0.13062223 0.89266668 0.17544648 1 0.076261 0.096614 3e-06 1.064652 0.0
45
+ H H13 1 0.86937608 0.10733580 0.82455462 1 0.076236 0.096569 3e-06 1.064693 0.0
46
+ H H14 1 0.01089324 0.85568319 0.04151424 1 0.082548 0.121307 -5e-06 1.045624 0.0
47
+ H H15 1 0.98910628 0.14432021 0.95848377 1 0.082531 0.121293 -5e-06 1.045692 0.0
48
+ H H16 1 0.97388166 0.76553117 0.14396184 1 0.092503 0.142199 -2.2e-05 0.999179 0.0
49
+ H H17 1 0.02612021 0.23447025 0.85603839 1 0.092492 0.142163 -2.2e-05 0.999208 0.0
50
+ H H18 1 0.08074517 0.00625706 0.38352273 1 0.078407 0.103884 -1.1e-05 1.034872 0.0
51
+ H H19 1 0.91925576 0.99374440 0.61647915 1 0.078395 0.103895 -1e-05 1.03492 0.0
52
+ H H20 1 0.92313719 0.87936030 0.35150579 1 0.085407 0.119042 0.0 1.015229 0.0
53
+ H H21 1 0.07686471 0.12064722 0.64850119 1 0.085408 0.119063 0.0 1.015264 0.0
54
+ H H22 1 0.92556484 0.04961133 0.39471710 1 0.079437 0.108848 -3e-06 1.031492 0.0
55
+ H H23 1 0.07443222 0.95039020 0.60528536 1 0.07942 0.108873 -3e-06 1.031408 0.0
56
+ H H24 1 0.75867382 0.81094015 0.15294463 1 0.084714 0.132169 -0.000101 1.043449 0.0
57
+ H H25 1 0.24132267 0.18904961 0.84706664 1 0.084725 0.132096 -0.000101 1.04354 0.0
58
+ H H26 1 0.77795605 0.91451344 0.06035020 1 0.083907 0.123827 9e-06 1.013606 0.0
59
+ H H27 1 0.22203421 0.08547836 0.93965943 1 0.083926 0.123786 9e-06 1.013541 0.0
60
+ H H28 1 0.74230183 0.97484448 0.20880460 1 0.07785 0.103414 -1.6e-05 1.042185 0.0
61
+ H H29 1 0.25769928 0.02515411 0.79120338 1 0.077868 0.103417 -1.6e-05 1.042267 0.0
62
+ H H30 1 0.46515136 0.57779743 0.33020802 1 0.1362 0.106929 -0.000172 1.026333 0.0
63
+ H H31 1 0.53484096 0.42220124 0.66979760 1 0.136163 0.10688 -0.000172 1.02636 0.0
64
+ H H32 1 0.86561126 0.54639298 0.37577084 1 0.12275 0.117374 -0.000238 1.023825 0.0
65
+ H H33 1 0.13438084 0.45360550 0.62422445 1 0.122729 0.117331 -0.000238 1.023828 0.0
66
+ H H34 1 0.84554825 0.75084003 0.57436443 1 0.120212 0.123221 -0.000246 1.046535 0.0
67
+ H H35 1 0.15445151 0.24916432 0.42563043 1 0.120193 0.123201 -0.000246 1.046455 0.0
68
+ H H36 1 0.36545850 0.71380027 0.64327577 1 0.106072 0.116855 -0.00026 1.038477 0.0
69
+ H H37 1 0.63454295 0.28620310 0.35672152 1 0.106109 0.11695 -0.00026 1.038474 0.0
70
+ H H38 1 0.12295879 0.68200576 0.56214617 1 0.101051 0.101222 2.7e-05 1.009682 0.0
71
+ H H39 1 0.87703650 0.31798454 0.43783948 1 0.101098 0.101259 2.7e-05 1.009793 0.0
72
+ H H40 1 0.06286909 0.72705913 0.36759649 1 0.103484 0.101449 1.9e-05 1.020339 0.0
73
+ H H41 1 0.93713745 0.27293903 0.63239211 1 0.103502 0.101446 1.9e-05 1.020275 0.0
74
+ H H42 1 0.24511972 0.80993737 0.26399147 1 0.10252 0.103464 6e-06 1.044151 0.0
75
+ H H43 1 0.75488977 0.19006685 0.73600409 1 0.102519 0.103415 6e-06 1.044161 0.0
76
+ H H44 1 0.48851299 0.63854034 0.13051262 1 0.143839 0.123779 -0.000174 1.007999 0.0
77
+ H H45 1 0.51150941 0.36146468 0.86948156 1 0.143845 0.123802 -0.000174 1.008008 0.0
78
+ H H46 1 0.44373809 0.02689509 0.19928276 1 0.124017 0.137509 -0.000225 1.033034 0.0
79
+ H H47 1 0.55625931 0.97310444 0.80071919 1 0.124008 0.137524 -0.000225 1.033005 0.0
80
+ H H48 1 0.36678136 0.88676364 0.95258343 1 0.12396 0.118483 -0.00038 1.013271 0.0
81
+ H H49 1 0.63320652 0.11322708 0.04741974 1 0.123939 0.118452 -0.00038 1.013269 0.0
82
+ H H50 1 0.65775697 0.89310044 0.55862077 1 0.108454 0.092412 -6.1e-05 0.982728 0.0
83
+ H H51 1 0.34224514 0.10690496 0.44137882 1 0.108452 0.092408 -6.1e-05 0.982742 0.0
84
+ H H52 1 0.59491949 0.78764503 0.64369533 1 0.113901 0.114358 -1.7e-05 1.049829 0.0
85
+ H H53 1 0.40507811 0.21236147 0.35630678 1 0.113927 0.114357 -1.7e-05 1.049807 0.0
86
+ H H54 1 0.56142946 0.97760308 0.37452100 1 0.113314 0.099655 -5.1e-05 1.006293 0.0
87
+ H H55 1 0.43857906 0.02239812 0.62547197 1 0.113324 0.099692 -5.1e-05 1.006228 0.0
88
+ H H56 1 0.60880393 0.82945093 0.34277522 1 0.119927 0.10341 1e-06 0.996436 0.0
89
+ H H57 1 0.39120249 0.17054944 0.65722507 1 0.119896 0.103371 1e-06 0.996421 0.0
90
+ C C58 1 0.35835824 0.30499107 0.16628260 1 0.203399 0.550073 0.001128 4.188909 0.001
91
+ C C59 1 0.64164345 0.69500038 0.83371581 1 0.203384 0.54998 0.001129 4.188939 0.001
92
+ C C60 1 0.20993186 0.27051771 0.17400432 1 -0.023108 -0.044092 -0.002064 4.015577 -0.002
93
+ C C61 1 0.79006535 0.72947788 0.82600000 1 -0.023121 -0.044065 -0.002064 4.01571 -0.002
94
+ C C62 1 0.12990688 0.35601682 0.17135248 1 -0.076114 -0.110156 0.001033 3.936414 0.001
95
+ C C63 1 0.87009769 0.64398670 0.82865536 1 -0.076161 -0.110281 0.001034 3.93661 0.001
96
+ C C64 1 0.99285425 0.31541474 0.18227694 1 -0.018561 -0.032045 0.00283 3.984708 0.002
97
+ C C65 1 0.00714864 0.68459278 0.81773097 1 -0.018531 -0.031976 0.00283 3.984718 0.002
98
+ C C66 1 0.93821935 0.19135182 0.19637725 1 -0.083878 -0.145899 0.000727 3.941146 0.0
99
+ C C67 1 0.06176809 0.80865066 0.80361532 1 -0.08386 -0.145962 0.000727 3.941313 0.0
100
+ C C68 1 0.01516001 0.10260693 0.19572530 1 -0.005439 0.058159 8.6e-05 3.88984 0.0
101
+ C C69 1 0.98482568 0.89739040 0.80425636 1 -0.005473 0.058241 8.6e-05 3.88996 0.0
102
+ C C70 1 0.15172492 0.14522997 0.18472393 1 -0.085739 -0.147836 0.000659 3.948731 0.001
103
+ C C71 1 0.84826470 0.85476054 0.81526904 1 -0.085641 -0.147801 0.00066 3.949018 0.001
104
+ C C72 1 0.89890244 0.39838259 0.17011602 1 0.208295 0.55478 0.000822 4.197532 -0.001
105
+ C C73 1 0.10109666 0.60161596 0.82988837 1 0.208337 0.554858 0.000822 4.197445 -0.001
106
+ C C74 1 0.95246192 0.96543803 0.20669317 1 -0.013389 0.242749 1.6e-05 3.797593 0.0
107
+ C C75 1 0.04753219 0.03456048 0.79330484 1 -0.013395 0.242686 1.7e-05 3.797753 0.0
108
+ C C76 1 0.02110580 0.86422093 0.13802472 1 -0.248483 -0.414332 1.7e-05 3.862105 0.0
109
+ C C77 1 0.97889283 0.13578257 0.86197752 1 -0.248432 -0.414207 1.7e-05 3.862135 0.0
110
+ C C78 1 0.97193801 0.97645300 0.34222660 1 -0.243764 -0.408258 -2.4e-05 3.890946 0.0
111
+ C C79 1 0.02806095 0.02355151 0.65777679 1 -0.243708 -0.408295 -2.6e-05 3.891092 0.0
112
+ C C80 1 0.79856188 0.91396328 0.15419507 1 -0.253249 -0.423781 -0.000183 3.87968 0.0
113
+ C C81 1 0.20143242 0.08602933 0.84580738 1 -0.253316 -0.423647 -0.000182 3.879719 0.0
114
+ C C82 1 0.57124647 0.59610139 0.36817444 1 0.136688 0.074811 -0.000662 3.897983 -0.001
115
+ C C83 1 0.42874864 0.40389713 0.63182536 1 0.136746 0.074983 -0.000662 3.898012 -0.001
116
+ C C84 1 0.77973475 0.58363850 0.39554622 1 0.001524 -0.029883 -0.000896 3.983751 -0.001
117
+ C C85 1 0.22026192 0.41636197 0.60445251 1 0.001589 -0.029667 -0.000896 3.983721 -0.001
118
+ C C86 1 0.77156596 0.68526753 0.49364700 1 -0.002348 -0.114154 -0.000923 3.920994 -0.001
119
+ C C87 1 0.22843291 0.31473993 0.50635461 1 -0.00233 -0.114226 -0.000923 3.921188 -0.001
120
+ C C88 1 0.44293114 0.78273966 0.50162789 1 -0.02133 0.021076 -4.2e-05 3.978157 0.0
121
+ C C89 1 0.55706806 0.21725971 0.49836645 1 -0.021393 0.021079 -4.3e-05 3.978007 0.0
122
+ C C90 1 0.33881998 0.73647243 0.56075076 1 -0.087957 -0.124545 -0.000224 3.954279 0.0
123
+ C C91 1 0.66118439 0.26352179 0.43923833 1 -0.087979 -0.124637 -0.000223 3.954099 0.0
124
+ C C92 1 0.20221288 0.71813460 0.51451056 1 -0.093144 -0.08521 -7.2e-05 4.013016 0.0
125
+ C C93 1 0.79779118 0.28186470 0.48548414 1 -0.093216 -0.085292 -7.2e-05 4.0132 0.0
126
+ C C94 1 0.16895992 0.74435570 0.40735859 1 -0.0862 -0.068593 -1.9e-05 4.003557 0.0
127
+ C C95 1 0.83103966 0.25563866 0.59263445 1 -0.086145 -0.068441 -1.9e-05 4.003352 0.0
128
+ C C96 1 0.27241743 0.79171115 0.34859975 1 -0.095308 -0.139487 -0.000103 3.987478 0.0
129
+ C C97 1 0.72758180 0.20828521 0.65139380 1 -0.095332 -0.139551 -0.000103 3.987437 0.0
130
+ C C98 1 0.40971675 0.81292970 0.39510029 1 -0.016301 0.025874 -9.3e-05 3.962464 0.0
131
+ C C99 1 0.59028627 0.18707866 0.60489931 1 -0.01627 0.025877 -9.3e-05 3.962475 0.0
132
+ C C100 1 0.46268409 0.72264435 0.11421431 1 0.151056 0.099199 8.2e-05 3.840814 0.0
133
+ C C101 1 0.53732616 0.27735894 0.88578533 1 0.151119 0.099212 8.2e-05 3.840636 0.0
134
+ C C102 1 0.43853980 0.92513483 0.14888191 1 -0.001284 -0.124064 -0.001423 3.919207 -0.001
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+ C C103 1 0.56145217 0.07486281 0.85112169 1 -0.001208 -0.123986 -0.001423 3.919228 -0.001
136
+ C C104 1 0.40174898 0.85543335 0.02647300 1 0.007262 -0.012367 -0.001148 3.960147 -0.001
137
+ C C105 1 0.59825134 0.14456614 0.97352916 1 0.007251 -0.012389 -0.001148 3.960099 -0.001
138
+ C C106 1 0.58820486 0.79588664 0.55191727 1 -0.056212 -0.12679 -0.000442 3.892574 0.0
139
+ C C107 1 0.41179790 0.20411774 0.44808210 1 -0.056185 -0.126752 -0.000442 3.892682 0.0
140
+ C C108 1 0.52168362 0.86856621 0.33265568 1 -0.045682 -0.114777 -0.000446 3.914813 0.0
141
+ C C109 1 0.47832274 0.13143410 0.66734117 1 -0.045622 -0.114651 -0.000446 3.914447 0.0
142
+ N N110 1 0.65449833 0.52932007 0.31753072 1 -0.360566 -0.242711 -0.020153 3.652788 -0.016
143
+ N N111 1 0.34550036 0.47068044 0.68247159 1 -0.360638 -0.242997 -0.020154 3.652883 -0.016
144
+ N N112 1 0.63931128 0.69234166 0.47485860 1 -0.242658 0.048487 -0.000561 3.755223 -0.001
145
+ N N113 1 0.36068574 0.30765984 0.52514213 1 -0.242686 0.048466 -0.000561 3.755273 -0.001
146
+ N N114 1 0.47667781 0.83982596 0.20306578 1 -0.247099 0.036479 -0.000821 3.805762 -0.001
147
+ N N115 1 0.52333181 0.16017534 0.79693329 1 -0.247255 0.036309 -0.000821 3.805694 -0.001
148
+ N N116 1 0.41757855 0.72992664 0.00628080 1 -0.356254 -0.239958 -0.024468 3.648207 -0.022
149
+ N N117 1 0.58242685 0.27007673 0.99371935 1 -0.356231 -0.239956 -0.024467 3.648166 -0.022
150
+ O O118 1 0.42865992 0.23553689 0.19470111 1 -0.307178 -0.543559 -0.016417 2.23465 -0.017
151
+ O O119 1 0.57134168 0.76445751 0.80529552 1 -0.307164 -0.543491 -0.016421 2.234522 -0.017
152
+ O O120 1 0.41212328 0.40636186 0.13287861 1 -0.301645 -0.530867 0.031673 2.284609 0.033
153
+ O O121 1 0.58787844 0.59363871 0.86712908 1 -0.301669 -0.530846 0.031673 2.284728 0.033
154
+ O O122 1 0.93801104 0.50000485 0.13960852 1 -0.310339 -0.526151 0.000175 2.14433 0.0
155
+ O O123 1 0.06199107 0.50000054 0.86039107 1 -0.31034 -0.526158 0.000174 2.144551 0.0
156
+ O O124 1 0.77903209 0.35194013 0.19310789 1 -0.309498 -0.519567 0.044014 2.437621 0.048
157
+ O O125 1 0.22097150 0.64806642 0.80690153 1 -0.309513 -0.519563 0.044017 2.437324 0.048
158
+ O O126 1 0.71856120 0.58231659 0.08867655 1 -0.585116 -0.771804 -0.020211 2.089824 -0.021
159
+ O O127 1 0.28143943 0.41768693 0.91132842 1 -0.58512 -0.77186 -0.020208 2.089816 -0.021
qmof_database/relaxed_structures/qmof-14990b5.cif ADDED
@@ -0,0 +1,195 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH16C13S(NO)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.77913916
5
+ _cell_length_b 13.88894867
6
+ _cell_length_c 13.77236180
7
+ _cell_angle_alpha 109.52949953
8
+ _cell_angle_beta 90.01926802
9
+ _cell_angle_gamma 108.39814178
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH16C13S(NO)3
12
+ _chemical_formula_sum 'Ag4 H64 C52 S4 N12 O12'
13
+ _cell_volume 1491.24112188
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
+ Ag Ag0 1 0.18662711 0.73964885 0.93813779 1 0 0.519895 0 1.442481 0 0 0.389296 0 1.869848 0 0 0.410495 0 1.830728 0 0 0.493551 0.376192 0 1.896071 0
49
+ Ag Ag1 1 0.44671863 0.26030732 0.56178291 1 0 0.51946 0 1.441658 0 0 0.389046 0 1.868423 0 0 0.410439 0 1.829266 0 0 0.493156 0.375692 0 1.894761 0
50
+ Ag Ag2 1 0.81338693 0.26036118 0.06186403 1 0 0.519851 0 1.442565 0 0 0.389267 0 1.869914 0 0 0.410459 0 1.830802 0 0 0.493554 0.376153 0 1.896136 0
51
+ Ag Ag3 1 0.55326988 0.73968809 0.43821281 1 0 0.519383 0 1.441621 0 0 0.389025 0 1.8684 0 0 0.410422 0 1.829239 0 0 0.493168 0.375671 0 1.894736 0
52
+ H H4 1 0.55351174 0.83004530 0.94122839 1 0 0.094939 0 0.944431 0 0 0.105185 0 1.005585 0 0 0.107351 0 1.004896 0 0 0.121451 0.103409 0 1.006565 0
53
+ H H5 1 0.72332750 0.17000183 0.55859571 1 0 0.095598 0 0.943937 0 0 0.105497 0 1.005451 0 0 0.107776 0 1.004598 0 0 0.121 0.103637 0 1.00654 0
54
+ H H6 1 0.44650495 0.16996547 0.05877076 1 0 0.094947 0 0.944331 0 0 0.105154 0 1.005545 0 0 0.10732 0 1.00485 0 0 0.121386 0.103376 0 1.00653 0
55
+ H H7 1 0.27665127 0.82999232 0.44141486 1 0 0.095746 0 0.944161 0 0 0.105629 0 1.005645 0 0 0.107909 0 1.004791 0 0 0.12106 0.103775 0 1.006719 0
56
+ H H8 1 0.15425383 0.39106223 0.02522958 1 0 0.110067 0 0.924952 0 0 0.11944 0 0.984186 0 0 0.122318 0 0.981762 0 0 0.124634 0.117289 0 0.986164 0
57
+ H H9 1 0.76306652 0.60885555 0.47474348 1 0 0.109104 0 0.924597 0 0 0.119026 0 0.983296 0 0 0.12197 0 0.980827 0 0 0.12443 0.116824 0 0.985316 0
58
+ H H10 1 0.84574388 0.60893794 0.97476330 1 0 0.110063 0 0.924945 0 0 0.119482 0 0.984101 0 0 0.12236 0 0.981682 0 0 0.124639 0.11733 0 0.986078 0
59
+ H H11 1 0.23693045 0.39114083 0.52525909 1 0 0.109142 0 0.924574 0 0 0.119054 0 0.983264 0 0 0.122001 0 0.980788 0 0 0.124419 0.116856 0 0.985278 0
60
+ H H12 1 0.38390074 0.65733682 0.99533905 1 0 0.100867 0 0.978413 0 0 0.118527 0 1.053579 0 0 0.120603 0 1.051235 0 0 0.085105 0.11696 0 1.055253 0
61
+ H H13 1 0.72659584 0.34265411 0.50499459 1 0 0.101025 0 0.977813 0 0 0.118807 0 1.052815 0 0 0.12092 0 1.050413 0 0 0.085216 0.117214 0 1.054549 0
62
+ H H14 1 0.61610140 0.34265851 0.00465375 1 0 0.100838 0 0.978388 0 0 0.118475 0 1.053585 0 0 0.120551 0 1.051241 0 0 0.085065 0.11691 0 1.055261 0
63
+ H H15 1 0.27340709 0.65734736 0.49501904 1 0 0.100967 0 0.977871 0 0 0.118787 0 1.052825 0 0 0.120902 0 1.05042 0 0 0.085212 0.117195 0 1.054559 0
64
+ H H16 1 0.36013166 0.52485582 0.90532007 1 0 0.139291 0 0.953266 0 0 0.157887 0 1.01567 0 0 0.159597 0 1.014884 0 0 0.100751 0.156538 0 1.016352 0
65
+ H H17 1 0.83519797 0.47515139 0.59491136 1 0 0.13946 0 0.953074 0 0 0.157935 0 1.01555 0 0 0.159604 0 1.014824 0 0 0.100528 0.156626 0 1.016186 0
66
+ H H18 1 0.63986592 0.47513952 0.09467272 1 0 0.139266 0 0.95327 0 0 0.157865 0 1.015686 0 0 0.159576 0 1.014895 0 0 0.100709 0.156512 0 1.016374 0
67
+ H H19 1 0.16480998 0.52485558 0.40509675 1 0 0.139469 0 0.953009 0 0 0.157952 0 1.015474 0 0 0.159622 0 1.014745 0 0 0.100537 0.156644 0 1.016111 0
68
+ H H20 1 0.40664215 0.55476463 0.03968323 1 0 0.133229 0 0.935455 0 0 0.157637 0 0.986557 0 0 0.158762 0 0.987263 0 0 0.102589 0.156755 0 0.986139 0
69
+ H H21 1 0.85193005 0.44508401 0.46056483 1 0 0.133163 0 0.935826 0 0 0.157787 0 0.986599 0 0 0.158957 0 0.987233 0 0 0.102685 0.156894 0 0.986172 0
70
+ H H22 1 0.59335086 0.44523069 0.96030884 1 0 0.133188 0 0.935568 0 0 0.157608 0 0.986645 0 0 0.158732 0 0.987355 0 0 0.102586 0.156728 0 0.986219 0
71
+ H H23 1 0.14807264 0.55491471 0.53943485 1 0 0.13314 0 0.935824 0 0 0.157728 0 0.986646 0 0 0.158894 0 0.987281 0 0 0.102682 0.156835 0 0.986222 0
72
+ H H24 1 0.91009165 0.07431206 0.03136212 1 0 0.144138 0 0.965884 0 0 0.162665 0 1.028014 0 0 0.165298 0 1.025833 0 0 0.098681 0.160585 0 1.029732 0
73
+ H H25 1 0.83569880 0.92546525 0.46868884 1 0 0.143943 0 0.966552 0 0 0.162847 0 1.02819 0 0 0.165522 0 1.025939 0 0 0.099246 0.160749 0 1.02994 0
74
+ H H26 1 0.08992168 0.92568971 0.96863054 1 0 0.144078 0 0.96582 0 0 0.162576 0 1.028023 0 0 0.165213 0 1.025837 0 0 0.098646 0.160498 0 1.029743 0
75
+ H H27 1 0.16426351 0.07451419 0.53131198 1 0 0.144035 0 0.966491 0 0 0.162903 0 1.028174 0 0 0.165579 0 1.025919 0 0 0.099228 0.160803 0 1.029925 0
76
+ H H28 1 0.83761578 0.92901493 0.96603548 1 0 0.138212 0 0.944381 0 0 0.160699 0 0.997303 0 0 0.162224 0 0.997523 0 0 0.100483 0.159514 0 0.997204 0
77
+ H H29 1 0.90867107 0.07080325 0.53383155 1 0 0.139241 0 0.943479 0 0 0.16173 0 0.996312 0 0 0.163239 0 0.996549 0 0 0.101402 0.160555 0 0.996199 0
78
+ H H30 1 0.16238817 0.07099087 0.03395774 1 0 0.138174 0 0.944396 0 0 0.160679 0 0.99729 0 0 0.162204 0 0.997512 0 0 0.100465 0.159495 0 0.997192 0
79
+ H H31 1 0.09131564 0.92918402 0.46616013 1 0 0.139205 0 0.943621 0 0 0.161706 0 0.996432 0 0 0.163215 0 0.996668 0 0 0.101339 0.160528 0 0.996316 0
80
+ H H32 1 0.85321620 0.01615550 0.89544107 1 0 0.127405 0 0.940084 0 0 0.152392 0 0.996424 0 0 0.152639 0 0.997545 0 0 0.101118 0.152004 0 0.995818 0
81
+ H H33 1 0.83714618 0.98384296 0.60459507 1 0 0.12813 0 0.938769 0 0 0.15305 0 0.995279 0 0 0.153272 0 0.996422 0 0 0.101079 0.152683 0 0.994649 0
82
+ H H34 1 0.14679041 0.98384878 0.10455602 1 0 0.127398 0 0.939996 0 0 0.152397 0 0.996342 0 0 0.152643 0 0.997471 0 0 0.101134 0.152012 0 0.995731 0
83
+ H H35 1 0.16283547 0.01614783 0.39540935 1 0 0.128171 0 0.938712 0 0 0.15307 0 0.995241 0 0 0.153291 0 0.996387 0 0 0.101099 0.152698 0 0.994615 0
84
+ H H36 1 0.14859500 0.66659088 0.72242506 1 0 0.313243 0 0.94208 0 0 0.296893 0 1.006363 0 0 0.303659 0 1.001321 0 0 0.287606 0.292091 0 1.009895 0
85
+ H H37 1 0.48198021 0.33341245 0.77760184 1 0 0.312485 0 0.943629 0 0 0.296276 0 1.007634 0 0 0.30305 0 1.002571 0 0 0.287147 0.291468 0 1.011185 0
86
+ H H38 1 0.85140776 0.33341255 0.27756958 1 0 0.313154 0 0.942238 0 0 0.296824 0 1.006483 0 0 0.303589 0 1.001445 0 0 0.287601 0.292022 0 1.010014 0
87
+ H H39 1 0.51802131 0.66658620 0.22239491 1 0 0.312467 0 0.943489 0 0 0.296273 0 1.007493 0 0 0.303047 0 1.002431 0 0 0.287101 0.291463 0 1.011046 0
88
+ H H40 1 0.21684440 0.57560622 0.75035971 1 0 0.333172 0 0.923399 0 0 0.320455 0 0.979035 0 0 0.327188 0 0.973881 0 0 0.294497 0.315666 0 0.982704 0
89
+ H H41 1 0.64105794 0.42435981 0.74967972 1 0 0.333749 0 0.922261 0 0 0.320858 0 0.978189 0 0 0.327606 0 0.972969 0 0 0.294632 0.316081 0 0.981848 0
90
+ H H42 1 0.78317418 0.42439240 0.24963558 1 0 0.333232 0 0.923299 0 0 0.320476 0 0.979039 0 0 0.327214 0 0.973867 0 0 0.294452 0.315687 0 0.982709 0
91
+ H H43 1 0.35893661 0.57563402 0.25031695 1 0 0.333665 0 0.922316 0 0 0.320792 0 0.978211 0 0 0.327537 0 0.973002 0 0 0.294617 0.316012 0 0.981865 0
92
+ H H44 1 0.84345884 0.85126586 0.70488704 1 0 0.10041 0 0.9405 0 0 0.11405 0 0.994892 0 0 0.117534 0 0.992959 0 0 0.102271 0.111561 0 0.996333 0
93
+ H H45 1 0.99259358 0.14900211 0.79553604 1 0 0.101208 0 0.939823 0 0 0.114818 0 0.99416 0 0 0.11838 0 0.992133 0 0 0.102758 0.112276 0 0.995678 0
94
+ H H46 1 0.15656043 0.14875234 0.29512028 1 0 0.100466 0 0.940435 0 0 0.114086 0 0.994849 0 0 0.11757 0 0.992915 0 0 0.102284 0.111599 0 0.996291 0
95
+ H H47 1 0.00741003 0.85098933 0.20446206 1 0 0.101176 0 0.939983 0 0 0.114838 0 0.994258 0 0 0.118399 0 0.992228 0 0 0.102816 0.112292 0 0.995779 0
96
+ H H48 1 0.62310821 0.92198310 0.68014706 1 0 0.077663 0 0.998884 0 0 0.089419 0 1.063859 0 0 0.091108 0 1.063875 0 0 0.091874 0.088278 0 1.063854 0
97
+ H H49 1 0.70165382 0.07826223 0.82028244 1 0 0.077576 0 0.999201 0 0 0.088884 0 1.064828 0 0 0.090643 0 1.064755 0 0 0.091163 0.087703 0 1.064889 0
98
+ H H50 1 0.37690387 0.07803668 0.31985859 1 0 0.07775 0 0.998822 0 0 0.089448 0 1.063821 0 0 0.09114 0 1.063839 0 0 0.091908 0.088308 0 1.063815 0
99
+ H H51 1 0.29833608 0.92172685 0.17971781 1 0 0.077509 0 0.99954 0 0 0.088827 0 1.065142 0 0 0.090579 0 1.065083 0 0 0.091169 0.087644 0 1.065206 0
100
+ H H52 1 0.49379702 0.59355575 0.77520598 1 0 0.122246 0 0.953815 0 0 0.130995 0 1.015917 0 0 0.135041 0 1.013502 0 0 0.106322 0.128073 0 1.017722 0
101
+ H H53 1 0.89997420 0.40641423 0.72481857 1 0 0.121682 0 0.954404 0 0 0.130353 0 1.016727 0 0 0.134394 0 1.014312 0 0 0.106026 0.127431 0 1.018535 0
102
+ H H54 1 0.50620980 0.40644437 0.22478543 1 0 0.122107 0 0.953874 0 0 0.130862 0 1.015977 0 0 0.134904 0 1.013568 0 0 0.106274 0.12795 0 1.017784 0
103
+ H H55 1 0.10002351 0.59358364 0.27517938 1 0 0.121668 0 0.954359 0 0 0.130365 0 1.016646 0 0 0.134406 0 1.014232 0 0 0.106025 0.127442 0 1.018456 0
104
+ H H56 1 0.35553704 0.91829306 0.68110890 1 0 0.099404 0 0.970081 0 0 0.122297 0 1.029808 0 0 0.122706 0 1.031337 0 0 0.085654 0.12204 0 1.028696 0
105
+ H H57 1 0.43757800 0.08176940 0.81904448 1 0 0.099242 0 0.970483 0 0 0.122259 0 1.029959 0 0 0.122659 0 1.031509 0 0 0.085694 0.122032 0 1.028796 0
106
+ H H58 1 0.64446873 0.08171635 0.31890071 1 0 0.099363 0 0.970067 0 0 0.122234 0 1.029853 0 0 0.122643 0 1.031383 0 0 0.085604 0.121976 0 1.028738 0
107
+ H H59 1 0.56241638 0.91823093 0.18095498 1 0 0.099238 0 0.970427 0 0 0.122252 0 1.029923 0 0 0.122632 0 1.031493 0 0 0.08567 0.122022 0 1.028762 0
108
+ H H60 1 0.24953297 0.86803088 0.77388214 1 0 0.1093 0 0.94253 0 0 0.130033 0 1.005323 0 0 0.131739 0 1.004479 0 0 0.090267 0.128791 0 1.005944 0
109
+ H H61 1 0.38174334 0.13203964 0.72623300 1 0 0.109196 0 0.943289 0 0 0.12943 0 1.006617 0 0 0.131135 0 1.005759 0 0 0.090355 0.128186 0 1.00725 0
110
+ H H62 1 0.75047526 0.13197436 0.22612106 1 0 0.109316 0 0.942458 0 0 0.130064 0 1.005241 0 0 0.131768 0 1.004401 0 0 0.090273 0.128821 0 1.005862 0
111
+ H H63 1 0.61826020 0.86796077 0.27377013 1 0 0.109194 0 0.94323 0 0 0.12944 0 1.006552 0 0 0.131147 0 1.005691 0 0 0.090321 0.128186 0 1.00719 0
112
+ H H64 1 0.20585264 0.78718496 0.64240810 1 0 0.118366 0 0.945526 0 0 0.142475 0 1.000309 0 0 0.144105 0 0.999708 0 0 0.095179 0.141245 0 1.000796 0
113
+ H H65 1 0.41899896 0.21291672 0.85769667 1 0 0.118509 0 0.946243 0 0 0.142553 0 1.001049 0 0 0.144182 0 1.00045 0 0 0.095029 0.141323 0 1.00154 0
114
+ H H66 1 0.79416007 0.21282923 0.35759941 1 0 0.118352 0 0.945567 0 0 0.142511 0 1.000279 0 0 0.144144 0 0.999673 0 0 0.095225 0.141277 0 1.000769 0
115
+ H H67 1 0.58099799 0.78708192 0.14229935 1 0 0.118529 0 0.946239 0 0 0.142569 0 1.001044 0 0 0.1442 0 1.00044 0 0 0.095017 0.141331 0 1.001537 0
116
+ C C68 1 0.52911751 0.90638393 0.96784704 1 0 0.03059 0 3.657204 0 0 -0.00667 0 3.910962 0 0 -0.003535 0 3.927294 0 0 0.049546 -0.009489 0 3.901211 0
117
+ C C69 1 0.62273114 0.09362448 0.53203236 1 0 0.028782 0 3.65657 0 0 -0.00825 0 3.910208 0 0 -0.005209 0 3.926562 0 0 0.05005 -0.010972 0 3.900384 0
118
+ C C70 1 0.47088912 0.09362039 0.03215151 1 0 0.030598 0 3.657217 0 0 -0.0067 0 3.910898 0 0 -0.003566 0 3.927227 0 0 0.049562 -0.009525 0 3.901149 0
119
+ C C71 1 0.37725461 0.90636314 0.46797395 1 0 0.028487 0 3.656854 0 0 -0.008531 0 3.910688 0 0 -0.005489 0 3.927038 0 0 0.050014 -0.011257 0 3.900867 0
120
+ C C72 1 0.65548820 0.00380600 0.98598438 1 0 0.261067 0 3.721668 0 0 0.267203 0 3.971209 0 0 0.27204 0 3.990739 0 0 0.122795 0.263427 0 3.95881 0
121
+ C C73 1 0.65173484 0.99620310 0.51402761 1 0 0.261963 0 3.722761 0 0 0.267552 0 3.97302 0 0 0.272308 0 3.992712 0 0 0.122718 0.263853 0 3.960462 0
122
+ C C74 1 0.34451964 0.99620303 0.01400913 1 0 0.260873 0 3.72174 0 0 0.267211 0 3.971032 0 0 0.272053 0 3.990562 0 0 0.122757 0.263437 0 3.95864 0
123
+ C C75 1 0.34824138 0.00378597 0.48597190 1 0 0.262098 0 3.722797 0 0 0.26758 0 3.973091 0 0 0.272342 0 3.992774 0 0 0.122818 0.263881 0 3.96054 0
124
+ C C76 1 0.16218739 0.53477833 0.99270948 1 0 0.26268 0 3.708676 0 0 0.268575 0 3.956363 0 0 0.272716 0 3.978795 0 0 0.125182 0.265412 0 3.941602 0
125
+ C C77 1 0.62743791 0.46519370 0.50734436 1 0 0.263425 0 3.705684 0 0 0.267938 0 3.955721 0 0 0.272098 0 3.978136 0 0 0.125203 0.264749 0 3.940975 0
126
+ C C78 1 0.83781748 0.46522020 0.00728215 1 0 0.262704 0 3.708641 0 0 0.268686 0 3.956198 0 0 0.272827 0 3.97863 0 0 0.12525 0.265522 0 3.941437 0
127
+ C C79 1 0.37256790 0.53480442 0.49266384 1 0 0.263274 0 3.705992 0 0 0.267962 0 3.955816 0 0 0.272121 0 3.978235 0 0 0.125252 0.264775 0 3.941071 0
128
+ C C80 1 0.08571630 0.44011762 0.01347105 1 0 0.049386 0 3.624837 0 0 0.0106 0 3.878829 0 0 0.013384 0 3.895728 0 0 0.055049 0.008332 0 3.868082 0
129
+ C C81 1 0.64556604 0.55981528 0.48652668 1 0 0.052643 0 3.622286 0 0 0.013988 0 3.876464 0 0 0.016719 0 3.893413 0 0 0.056642 0.011746 0 3.865698 0
130
+ C C82 1 0.91428138 0.55988018 0.98652399 1 0 0.049341 0 3.624964 0 0 0.010527 0 3.878865 0 0 0.013309 0 3.89576 0 0 0.055043 0.008263 0 3.868113 0
131
+ C C83 1 0.35443499 0.44018694 0.51348501 1 0 0.05257 0 3.622577 0 0 0.013919 0 3.876538 0 0 0.016648 0 3.893485 0 0 0.056564 0.011676 0 3.865772 0
132
+ C C84 1 0.33866724 0.57035096 0.98321019 1 0 -0.371297 0 3.700075 0 0 -0.455156 0 3.935234 0 0 -0.458129 0 3.943469 0 0 -0.240262 -0.452714 0 3.929704 0
133
+ C C85 1 0.76834606 0.42961034 0.51700981 1 0 -0.371671 0 3.69798 0 0 -0.455061 0 3.933215 0 0 -0.458069 0 3.941454 0 0 -0.239829 -0.452608 0 3.92766 0
134
+ C C86 1 0.66132774 0.42964600 0.01678312 1 0 -0.371199 0 3.699864 0 0 -0.455099 0 3.935039 0 0 -0.45807 0 3.943279 0 0 -0.24022 -0.452659 0 3.929516 0
135
+ C C87 1 0.23166209 0.57039018 0.48299770 1 0 -0.371596 0 3.698027 0 0 -0.45508 0 3.933278 0 0 -0.458088 0 3.941521 0 0 -0.239873 -0.452629 0 3.927722 0
136
+ C C88 1 0.82362568 0.00577793 0.96975368 1 0 -0.392282 0 3.70503 0 0 -0.475561 0 3.936074 0 0 -0.479066 0 3.944967 0 0 -0.240129 -0.472675 0 3.930268 0
137
+ C C89 1 0.81789931 0.99412479 0.53021864 1 0 -0.394314 0 3.703178 0 0 -0.477756 0 3.93418 0 0 -0.481307 0 3.943153 0 0 -0.241676 -0.474844 0 3.928317 0
138
+ C C90 1 0.17638406 0.99423034 0.03024178 1 0 -0.392122 0 3.704999 0 0 -0.475463 0 3.936007 0 0 -0.47898 0 3.944908 0 0 -0.24008 -0.472564 0 3.930166 0
139
+ C C91 1 0.18208410 0.00586271 0.46978255 1 0 -0.394389 0 3.703375 0 0 -0.477772 0 3.934439 0 0 -0.481324 0 3.943406 0 0 -0.241647 -0.474851 0 3.92858 0
140
+ C C92 1 0.68089790 0.71996690 0.74445973 1 0 -0.101345 0 3.794767 0 0 -0.07846 0 4.04676 0 0 -0.082636 0 4.069086 0 0 -0.027459 -0.075701 0 4.031634 0
141
+ C C93 1 0.96096324 0.28007960 0.75567232 1 0 -0.099718 0 3.795793 0 0 -0.076899 0 4.04761 0 0 -0.081006 0 4.069822 0 0 -0.026579 -0.074233 0 4.03265 0
142
+ C C94 1 0.31912259 0.28004009 0.25554911 1 0 -0.101374 0 3.794759 0 0 -0.078805 0 4.04721 0 0 -0.082995 0 4.069563 0 0 -0.027575 -0.076035 0 4.032071 0
143
+ C C95 1 0.03904333 0.71992460 0.24432111 1 0 -0.099594 0 3.796122 0 0 -0.076846 0 4.048026 0 0 -0.080936 0 4.070227 0 0 -0.026621 -0.074176 0 4.033067 0
144
+ C C96 1 0.71955818 0.81176227 0.71595858 1 0 -0.106504 0 3.81783 0 0 -0.136901 0 4.083886 0 0 -0.138778 0 4.104052 0 0 -0.109521 -0.135432 0 4.070025 0
145
+ C C97 1 0.90803182 0.18838029 0.78431072 1 0 -0.108275 0 3.817886 0 0 -0.138651 0 4.083764 0 0 -0.140616 0 4.103895 0 0 -0.11036 -0.137126 0 4.069947 0
146
+ C C98 1 0.28045848 0.18824618 0.28404419 1 0 -0.106503 0 3.818254 0 0 -0.136778 0 4.084342 0 0 -0.138651 0 4.104513 0 0 -0.109466 -0.135313 0 4.070484 0
147
+ C C99 1 0.09196410 0.81162084 0.21568900 1 0 -0.10826 0 3.818487 0 0 -0.138673 0 4.084404 0 0 -0.14064 0 4.104518 0 0 -0.110371 -0.137155 0 4.070598 0
148
+ C C100 1 0.59569626 0.85006125 0.70149504 1 0 -0.141607 0 3.835066 0 0 -0.164282 0 4.098956 0 0 -0.16477 0 4.118864 0 0 -0.106862 -0.163808 0 4.085147 0
149
+ C C101 1 0.74598678 0.15005923 0.79875202 1 0 -0.140346 0 3.833749 0 0 -0.16283 0 4.097344 0 0 -0.163359 0 4.117203 0 0 -0.105503 -0.16235 0 4.083584 0
150
+ C C102 1 0.40431241 0.14994716 0.29850627 1 0 -0.14167 0 3.835656 0 0 -0.164276 0 4.099482 0 0 -0.164768 0 4.119388 0 0 -0.106917 -0.163802 0 4.085677 0
151
+ C C103 1 0.25399461 0.84994018 0.20124279 1 0 -0.140147 0 3.834012 0 0 -0.16272 0 4.097589 0 0 -0.163243 0 4.117436 0 0 -0.105456 -0.162243 0 4.08384 0
152
+ C C104 1 0.43540347 0.80034331 0.71457128 1 0 0.025158 0 3.744084 0 0 0.050845 0 3.982305 0 0 0.047859 0 4.007309 0 0 -0.026002 0.052954 0 3.965165 0
153
+ C C105 1 0.63524630 0.19967039 0.78552359 1 0 0.025353 0 3.746859 0 0 0.051355 0 3.98424 0 0 0.048375 0 4.009239 0 0 -0.026162 0.053456 0 3.967121 0
154
+ C C106 1 0.56460207 0.19966110 0.28543093 1 0 0.025068 0 3.74429 0 0 0.050778 0 3.982519 0 0 0.047794 0 4.007524 0 0 -0.026062 0.052887 0 3.965376 0
155
+ C C107 1 0.36472860 0.80032744 0.21447217 1 0 0.025275 0 3.746673 0 0 0.051433 0 3.983832 0 0 0.048454 0 4.008819 0 0 -0.026209 0.053535 0 3.966713 0
156
+ C C108 1 0.39791845 0.70592251 0.74075247 1 0 0.24949 0 3.800135 0 0 0.240419 0 4.045799 0 0 0.248182 0 4.068584 0 0 0.087772 0.235028 0 4.030119 0
157
+ C C109 1 0.69203320 0.29408067 0.75934398 1 0 0.248685 0 3.803813 0 0 0.239821 0 4.049112 0 0 0.24757 0 4.07189 0 0 0.087528 0.23444 0 4.033438 0
158
+ C C110 1 0.60208741 0.29408026 0.25924850 1 0 0.249532 0 3.800419 0 0 0.240415 0 4.046131 0 0 0.248178 0 4.068916 0 0 0.087823 0.235025 0 4.03045 0
159
+ C C111 1 0.30796006 0.70591969 0.24065695 1 0 0.248656 0 3.803836 0 0 0.239809 0 4.049015 0 0 0.247558 0 4.071791 0 0 0.087511 0.23442 0 4.033341 0
160
+ C C112 1 0.52228431 0.66648448 0.75552233 1 0 -0.191156 0 3.720596 0 0 -0.220685 0 3.976213 0 0 -0.224295 0 3.995692 0 0 -0.105003 -0.218082 0 3.96307 0
161
+ C C113 1 0.85571241 0.33348403 0.74452263 1 0 -0.190245 0 3.722812 0 0 -0.219736 0 3.978124 0 0 -0.223336 0 3.997555 0 0 -0.104598 -0.217113 0 3.964988 0
162
+ C C114 1 0.47773198 0.33351412 0.24447223 1 0 -0.190935 0 3.720643 0 0 -0.22035 0 3.976345 0 0 -0.223956 0 3.995829 0 0 -0.104923 -0.217767 0 3.963212 0
163
+ C C115 1 0.14428883 0.66651864 0.25547395 1 0 -0.190298 0 3.723154 0 0 -0.21979 0 3.978413 0 0 -0.2234 0 3.997843 0 0 -0.10462 -0.217175 0 3.965284 0
164
+ C C116 1 0.30602178 0.84589551 0.70192506 1 0 -0.325156 0 3.736542 0 0 -0.405167 0 3.968986 0 0 -0.406954 0 3.979189 0 0 -0.243431 -0.40365 0 3.961799 0
165
+ C C117 1 0.46042043 0.15415001 0.79818240 1 0 -0.325646 0 3.741044 0 0 -0.405345 0 3.973255 0 0 -0.407164 0 3.983534 0 0 -0.243868 -0.403805 0 3.965993 0
166
+ C C118 1 0.69398537 0.15411215 0.29807818 1 0 -0.325138 0 3.736519 0 0 -0.405182 0 3.968935 0 0 -0.406968 0 3.979136 0 0 -0.243427 -0.403655 0 3.961743 0
167
+ C C119 1 0.53956697 0.84584547 0.20181625 1 0 -0.325693 0 3.740757 0 0 -0.40546 0 3.972954 0 0 -0.407259 0 3.983248 0 0 -0.243828 -0.403917 0 3.965692 0
168
+ S S120 1 0.83944204 0.67496096 0.77213972 1 0 1.289344 0 5.672108 0 0 1.194759 0 6.191934 0 0 1.242194 0 6.167432 0 0 0.496671 1.162032 0 6.207783 0
169
+ S S121 1 0.16440529 0.32516944 0.72803104 1 0 1.288832 0 5.672926 0 0 1.194266 0 6.192794 0 0 1.241674 0 6.168259 0 0 0.496307 1.161569 0 6.208633 0
170
+ S S122 1 0.16056141 0.32505066 0.22786116 1 0 1.28911 0 5.671345 0 0 1.194622 0 6.191229 0 0 1.242063 0 6.166721 0 0 0.496643 1.161901 0 6.207082 0
171
+ S S123 1 0.83559377 0.67482202 0.27196778 1 0 1.288716 0 5.673037 0 0 1.1942 0 6.192876 0 0 1.241605 0 6.168335 0 0 0.496315 1.161508 0 6.208716 0
172
+ N N124 1 0.24124378 0.65525959 0.75780364 1 0 -0.671208 0 3.174266 0 0 -0.616116 0 3.416343 0 0 -0.637673 0 3.414896 0 0 -0.610953 -0.600772 0 3.416786 0
173
+ N N125 1 0.58592029 0.34471656 0.74225688 1 0 -0.671427 0 3.175856 0 0 -0.617165 0 3.418535 0 0 -0.638737 0 3.417142 0 0 -0.611063 -0.601823 0 3.418969 0
174
+ N N126 1 0.75876044 0.34473992 0.24219557 1 0 -0.671194 0 3.174372 0 0 -0.616087 0 3.416425 0 0 -0.637644 0 3.414984 0 0 -0.610966 -0.600739 0 3.416861 0
175
+ N N127 1 0.41408173 0.65528309 0.25774818 1 0 -0.67132 0 3.175336 0 0 -0.6171 0 3.418032 0 0 -0.638673 0 3.416639 0 0 -0.611031 -0.601756 0 3.418457 0
176
+ N N128 1 0.07332434 0.59396311 0.97918788 1 0 -0.295805 0 3.27849 0 0 -0.221375 0 3.554428 0 0 -0.236069 0 3.571094 0 0 -0.322068 -0.211496 0 3.54336 0
177
+ N N129 1 0.47943989 0.40608504 0.52084372 1 0 -0.298278 0 3.27853 0 0 -0.223623 0 3.555302 0 0 -0.238363 0 3.572011 0 0 -0.323539 -0.213686 0 3.544169 0
178
+ N N130 1 0.92667868 0.40603628 0.02080620 1 0 -0.295782 0 3.278609 0 0 -0.221408 0 3.554562 0 0 -0.236101 0 3.571221 0 0 -0.322107 -0.211521 0 3.543493 0
179
+ N N131 1 0.52056041 0.59390890 0.47915808 1 0 -0.298237 0 3.278397 0 0 -0.223691 0 3.555178 0 0 -0.238444 0 3.571909 0 0 -0.323662 -0.213748 0 3.544042 0
180
+ N N132 1 0.37563589 0.90168140 0.98143891 1 0 -0.298954 0 3.274864 0 0 -0.229294 0 3.556834 0 0 -0.240385 0 3.568488 0 0 -0.327152 -0.22229 0 3.549624 0
181
+ N N133 1 0.47388706 0.09824966 0.51840625 1 0 -0.2979 0 3.275255 0 0 -0.227437 0 3.556359 0 0 -0.238624 0 3.568196 0 0 -0.326433 -0.220322 0 3.548969 0
182
+ N N134 1 0.62436886 0.09832371 0.01855918 1 0 -0.299109 0 3.274997 0 0 -0.229342 0 3.55699 0 0 -0.240428 0 3.568643 0 0 -0.327217 -0.222335 0 3.549773 0
183
+ N N135 1 0.52609037 0.90173953 0.48159838 1 0 -0.29747 0 3.275208 0 0 -0.22717 0 3.556389 0 0 -0.238357 0 3.56823 0 0 -0.326401 -0.220057 0 3.548995 0
184
+ O O136 1 0.92479229 0.75559838 0.87384914 1 0 -0.698218 0 1.97435 0 0 -0.640188 0 2.239824 0 0 -0.662016 0 2.222131 0 0 -0.363736 -0.624642 0 2.251362 0
185
+ O O137 1 0.16915470 0.24465001 0.62626245 1 0 -0.697806 0 1.974853 0 0 -0.639848 0 2.240343 0 0 -0.661678 0 2.222629 0 0 -0.363217 -0.624292 0 2.251873 0
186
+ O O138 1 0.07521652 0.24440348 0.12614718 1 0 -0.698151 0 1.974146 0 0 -0.640138 0 2.239616 0 0 -0.661964 0 2.221915 0 0 -0.363715 -0.624592 0 2.251154 0
187
+ O O139 1 0.83084262 0.75534707 0.37373599 1 0 -0.697807 0 1.974963 0 0 -0.639865 0 2.240445 0 0 -0.661691 0 2.222717 0 0 -0.363206 -0.624312 0 2.251976 0
188
+ O O140 1 0.76157419 0.56662796 0.77721643 1 0 -0.679231 0 1.979678 0 0 -0.628524 0 2.228347 0 0 -0.648816 0 2.214618 0 0 -0.348227 -0.614162 0 2.237321 0
189
+ O O141 1 0.19461817 0.43351845 0.72302781 1 0 -0.679554 0 1.979841 0 0 -0.629644 0 2.229056 0 0 -0.649925 0 2.215334 0 0 -0.349389 -0.615283 0 2.238027 0
190
+ O O142 1 0.23844833 0.43338764 0.22278280 1 0 -0.67912 0 1.979292 0 0 -0.628387 0 2.22792 0 0 -0.648676 0 2.214188 0 0 -0.348198 -0.61403 0 2.236904 0
191
+ O O143 1 0.80539056 0.56647412 0.27698372 1 0 -0.679428 0 1.979882 0 0 -0.629561 0 2.229127 0 0 -0.649848 0 2.215406 0 0 -0.349302 -0.615202 0 2.238096 0
192
+ O O144 1 0.94153161 0.67521307 0.68739999 1 0 -0.677019 0 1.945735 0 0 -0.624416 0 2.184375 0 0 -0.645659 0 2.171799 0 0 -0.348201 -0.609324 0 2.192472 0
193
+ O O145 1 0.26637678 0.32486957 0.81272454 1 0 -0.677039 0 1.946167 0 0 -0.623739 0 2.184233 0 0 -0.645013 0 2.171761 0 0 -0.347682 -0.608619 0 2.192236 0
194
+ O O146 1 0.05847252 0.32478169 0.31260206 1 0 -0.676946 0 1.945772 0 0 -0.624366 0 2.184435 0 0 -0.645609 0 2.171859 0 0 -0.348145 -0.609276 0 2.192536 0
195
+ O O147 1 0.73360861 0.67510820 0.18727357 1 0 -0.67708 0 1.946253 0 0 -0.623759 0 2.18431 0 0 -0.645035 0 2.171838 0 0 -0.347729 -0.608644 0 2.192318 0
qmof_database/relaxed_structures/qmof-14b170b.cif ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH10(C5N4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.98636433
5
+ _cell_length_b 9.21907720
6
+ _cell_length_c 10.03409454
7
+ _cell_angle_alpha 84.66530777
8
+ _cell_angle_beta 66.68740926
9
+ _cell_angle_gamma 66.01523230
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH10(C5N4)2
12
+ _chemical_formula_sum 'Ni2 H20 C20 N16'
13
+ _cell_volume 617.84922060
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Ni Ni0 1 0.70000598 0.52190564 0.47864201 1 0.650503 1.669161 2.356496 1.322 0.693637 1.742172 2.750864 1.482 0.791754 1.877131 2.671984 1.618 0.680576 0.624986 1.578573 2.805288 1.324
45
+ Ni Ni1 1 0.29994680 0.47817496 0.52142300 1 0.650585 -1.669363 2.354843 -1.322 0.693315 -1.742328 2.749326 -1.482 0.791454 -1.877269 2.670552 -1.618 0.680152 0.624569 -1.578817 2.803713 -1.324
46
+ H H2 1 0.60134173 0.56209418 0.80277066 1 0.072442 0.000542 0.954711 0.001 0.080548 0.000432 1.019838 0.001 0.082326 0.000309 1.018227 0.001 0.11642 0.079322 0.000548 1.02103 0.001
47
+ H H3 1 0.39871571 0.43767481 0.19711600 1 0.072763 -0.000543 0.954135 -0.001 0.080566 -0.00043 1.019596 -0.001 0.082341 -0.000308 1.017999 -0.001 0.116575 0.079339 -0.000546 1.02079 -0.001
48
+ H H4 1 0.70127844 0.39226560 0.99145947 1 0.094095 0.000264 0.983325 0.0 0.100459 0.00031 1.052113 0.0 0.102723 0.000225 1.052591 0.0 0.101352 0.099181 0.000392 1.051151 0.0
49
+ H H5 1 0.29894291 0.60758219 0.00841778 1 0.094183 -0.000266 0.983213 0.0 0.100514 -0.000311 1.052004 0.0 0.102767 -0.000226 1.052485 0.0 0.101334 0.099254 -0.000394 1.051012 0.0
50
+ H H6 1 0.90566056 0.10055734 0.92745322 1 0.098306 0.00016 0.95889 0.0 0.106722 -6.5e-05 1.026457 0.0 0.109222 -5.4e-05 1.023643 0.0 0.107764 0.104796 -4.7e-05 1.028632 0.0
51
+ H H7 1 0.09481026 0.89933275 0.07239889 1 0.09777 -0.00016 0.959205 0.0 0.106161 6.5e-05 1.026912 0.0 0.108649 5.4e-05 1.02413 0.0 0.107682 0.10424 4.7e-05 1.029079 0.0
52
+ H H8 1 0.99145855 0.98697821 0.68038684 1 0.099029 0.000436 0.97461 0.0 0.107939 0.000456 1.036358 0.0 0.110611 0.000344 1.035818 0.0 0.102911 0.105932 0.00056 1.037103 0.0
53
+ H H9 1 0.00859034 0.01278852 0.31958343 1 0.098799 -0.000436 0.974669 0.0 0.107603 -0.000456 1.036515 0.0 0.110268 -0.000344 1.036029 0.0 0.10273 0.105597 -0.000559 1.037256 0.0
54
+ H H10 1 0.88095900 0.17404814 0.50302444 1 0.070038 0.000566 0.967115 0.001 0.078232 0.00049 1.032818 0.001 0.080252 0.000363 1.030642 0.001 0.113906 0.076812 0.000603 1.034367 0.001
55
+ H H11 1 0.11891555 0.82562547 0.49699364 1 0.069796 -0.000569 0.966749 -0.001 0.07772 -0.000491 1.032934 -0.001 0.079744 -0.000364 1.030747 -0.001 0.113732 0.076304 -0.000605 1.03447 -0.001
56
+ H H12 1 0.51743409 0.86890742 0.46197031 1 0.079905 0.000703 0.948784 0.001 0.088426 0.000561 1.013242 0.001 0.090507 0.000395 1.010733 0.001 0.116882 0.086747 0.000701 1.015586 0.001
57
+ H H13 1 0.48255956 0.13109100 0.53809595 1 0.079985 -0.000705 0.948987 -0.001 0.088497 -0.000563 1.013412 -0.001 0.090573 -0.000396 1.010926 -0.001 0.117011 0.086818 -0.000703 1.01574 -0.001
58
+ H H14 1 0.49677187 0.06526306 0.27405805 1 0.104298 0.000787 0.976967 0.0 0.111103 0.000875 1.042131 0.0 0.114317 0.000742 1.041527 0.0 0.10089 0.108795 0.000949 1.042684 0.001
59
+ H H15 1 0.50324165 0.93481324 0.72603710 1 0.104101 -0.000782 0.976832 0.0 0.111018 -0.000869 1.041871 0.0 0.114241 -0.000737 1.041252 0.0 0.100773 0.10871 -0.000944 1.042423 -0.001
60
+ H H16 1 0.66080996 0.96154041 0.00924908 1 0.089236 0.000244 0.948242 0.001 0.102405 -2.7e-05 1.004577 0.0 0.104378 -2.8e-05 1.0036 0.0 0.106613 0.100859 -0.0 1.005635 0.0
61
+ H H17 1 0.33909094 0.03858532 0.99085024 1 0.089082 -0.000245 0.948056 -0.001 0.102327 2.7e-05 1.004298 0.0 0.104318 2.8e-05 1.003296 0.0 0.106599 0.100747 0.0 1.005415 0.0
62
+ H H18 1 0.82808573 0.66568912 0.94811430 1 0.101606 0.000429 0.97039 0.0 0.108808 0.000572 1.035615 0.0 0.111908 0.000479 1.035122 0.0 0.102262 0.10697 0.000523 1.035726 0.0
63
+ H H19 1 0.17149581 0.33443786 0.05192669 1 0.101693 -0.00043 0.970273 0.0 0.108733 -0.000573 1.03574 0.0 0.111829 -0.000479 1.035249 0.0 0.102414 0.106897 -0.000524 1.035849 0.0
64
+ H H20 1 0.83834433 0.48675899 0.15149927 1 0.073397 0.000695 0.970568 0.001 0.079385 0.000537 1.042168 0.001 0.081092 0.000376 1.04018 0.001 0.115465 0.078093 0.000711 1.043874 0.001
65
+ H H21 1 0.16138885 0.51329843 0.84850312 1 0.073423 -0.000696 0.970656 -0.001 0.079448 -0.000536 1.042175 -0.001 0.081162 -0.000376 1.040174 -0.001 0.115337 0.078156 -0.00071 1.043882 -0.001
66
+ C C22 1 0.68811186 0.43399005 0.77997439 1 0.117706 -0.007165 3.700553 -0.009 0.090994 -0.001443 3.952405 -0.002 0.099575 -0.001968 3.972004 -0.003 0.041043 0.08471 -0.001094 3.939811 -0.002
67
+ C C23 1 0.31202293 0.56579269 0.21994163 1 0.117723 0.007189 3.699529 0.009 0.091252 0.00144 3.951186 0.002 0.09984 0.001964 3.970764 0.003 0.041085 0.084951 0.001095 3.938622 0.002
68
+ C C24 1 0.74354832 0.33952684 0.88425567 1 -0.12564 0.007645 3.748898 0.009 -0.134344 0.002509 3.99289 0.003 -0.142156 0.002519 4.014894 0.003 -0.088246 -0.129125 0.002695 3.977652 0.003
69
+ C C25 1 0.25667065 0.66031497 0.11562583 1 -0.126052 -0.007677 3.748868 -0.009 -0.134614 -0.002515 3.992703 -0.003 -0.142406 -0.002523 4.014688 -0.003 -0.088329 -0.12941 -0.002701 3.977482 -0.003
70
+ C C26 1 0.85655915 0.17652909 0.84894007 1 -0.001012 -0.008551 3.728284 -0.009 -0.020405 -0.002723 3.971924 -0.003 -0.015634 -0.002702 3.990152 -0.003 -0.06607 -0.023597 -0.002961 3.959342 -0.003
71
+ C C27 1 0.14375124 0.82329660 0.15093207 1 -0.000153 0.008568 3.728838 0.009 -0.01961 0.002725 3.972554 0.003 -0.014842 0.002701 3.990777 0.003 -0.065885 -0.0228 0.002964 3.959972 0.003
72
+ C C28 1 0.90544107 0.11404980 0.71088049 1 -0.125908 0.007621 3.74473 0.009 -0.134682 0.002532 3.988495 0.003 -0.142487 0.002527 4.009937 0.003 -0.08684 -0.129628 0.00265 3.974534 0.003
73
+ C C29 1 0.09469055 0.88573649 0.28902825 1 -0.126146 -0.007647 3.745144 -0.009 -0.134723 -0.002533 3.988903 -0.003 -0.142546 -0.002528 4.010349 -0.003 -0.086885 -0.129672 -0.002647 3.974953 -0.003
74
+ C C30 1 0.84482069 0.21652787 0.61264336 1 0.125042 -0.007645 3.699625 -0.009 0.098352 -0.00175 3.950406 -0.003 0.107144 -0.002223 3.969721 -0.003 0.042479 0.092246 -0.001484 3.937126 -0.002
75
+ C C31 1 0.15517188 0.78322651 0.38732074 1 0.125696 0.007688 3.699502 0.009 0.098954 0.001763 3.950438 0.003 0.107754 0.002236 3.969737 0.003 0.042899 0.092855 0.001496 3.937143 0.002
76
+ C C32 1 0.58452185 0.82978641 0.34668285 1 0.122983 -0.008861 3.687342 -0.011 0.094346 -0.00229 3.941617 -0.003 0.103501 -0.00277 3.960051 -0.004 0.046134 0.087787 -0.00198 3.929725 -0.003
77
+ C C33 1 0.41544247 0.17027984 0.65334589 1 0.123192 0.008872 3.687791 0.011 0.094507 0.002288 3.942127 0.003 0.103644 0.002768 3.960563 0.004 0.046283 0.087948 0.001982 3.930252 0.003
78
+ C C34 1 0.57353632 0.93805345 0.24087752 1 -0.123479 0.008986 3.743875 0.011 -0.132499 0.003196 3.98831 0.004 -0.14024 0.003194 4.009439 0.004 -0.086652 -0.127463 0.003251 3.974617 0.004
79
+ C C35 1 0.42644978 0.06202857 0.75918986 1 -0.123646 -0.009 3.743937 -0.011 -0.132763 -0.003194 3.988444 -0.004 -0.140501 -0.003191 4.00956 -0.004 -0.086758 -0.127732 -0.003248 3.974756 -0.004
80
+ C C36 1 0.66330409 0.88005933 0.09505667 1 -0.004128 -0.009853 3.729799 -0.011 -0.02022 -0.003293 3.969991 -0.003 -0.016014 -0.003216 3.98835 -0.003 -0.067079 -0.023271 -0.00363 3.958298 -0.004
81
+ C C37 1 0.33661019 0.12003529 0.90498732 1 -0.003909 0.009858 3.730444 0.011 -0.020003 0.003288 3.970556 0.003 -0.015804 0.003212 3.988924 0.003 -0.067142 -0.023046 0.003629 3.958868 0.004
82
+ C C38 1 0.75762869 0.71570743 0.06078961 1 -0.126623 0.008567 3.736141 0.01 -0.134328 0.002819 3.978289 0.004 -0.142092 0.002884 3.999553 0.004 -0.087513 -0.129615 0.002976 3.964547 0.004
83
+ C C39 1 0.24213181 0.28439210 0.93925438 1 -0.126627 -0.008572 3.736024 -0.01 -0.134193 -0.002813 3.978225 -0.004 -0.141945 -0.002878 3.99949 -0.004 -0.087456 -0.129494 -0.002968 3.964495 -0.004
84
+ C C40 1 0.76338170 0.61566909 0.17328866 1 0.118677 -0.008517 3.684144 -0.01 0.090766 -0.002024 3.93735 -0.003 0.099474 -0.002553 3.95706 -0.004 0.043768 0.084535 -0.001734 3.924578 -0.003
85
+ C C41 1 0.23645258 0.38440102 0.82672775 1 0.118621 0.008535 3.684109 0.01 0.090654 0.002028 3.937303 0.003 0.099361 0.002556 3.956974 0.004 0.043871 0.084416 0.001741 3.924553 0.003
86
+ N N42 1 0.74041344 0.37463538 0.64497857 1 -0.28051 0.054407 3.317739 0.077 -0.234945 0.036348 3.591021 0.053 -0.265737 0.030557 3.61715 0.046 -0.322448 -0.213602 0.040596 3.572596 0.058
87
+ N N43 1 0.25963434 0.62515754 0.35494893 1 -0.280735 -0.054418 3.318801 -0.077 -0.235043 -0.036346 3.591958 -0.053 -0.265834 -0.030558 3.618078 -0.046 -0.322719 -0.213688 -0.040575 3.573527 -0.058
88
+ N N44 1 0.67962831 0.67129580 0.31392831 1 -0.262412 0.054792 3.325627 0.078 -0.217309 0.036198 3.602152 0.054 -0.247973 0.030743 3.626523 0.046 -0.319472 -0.195991 0.039878 3.585398 0.058
89
+ N N45 1 0.32034823 0.32873346 0.68608982 1 -0.2623 -0.05473 3.32658 -0.078 -0.217099 -0.036147 3.603126 -0.054 -0.247734 -0.030704 3.627455 -0.046 -0.319499 -0.195787 -0.039806 3.586384 -0.058
90
+ N N46 1 0.39089304 0.63133706 0.59232024 1 -0.485701 -0.000122 2.919841 0.0 -0.53708 0.000336 3.291873 0.0 -0.585371 0.000668 3.306599 0.001 -0.301654 -0.503111 0.000244 3.280914 0.0
91
+ N N47 1 0.60900723 0.36900983 0.40780701 1 -0.484546 0.000163 2.921087 0.0 -0.536267 -0.000323 3.293832 0.0 -0.584503 -0.000666 3.308421 -0.001 -0.301413 -0.502227 -0.000206 3.282763 0.0
92
+ N N48 1 0.30017437 0.71278718 0.70585321 1 0.372652 0.000969 4.175395 0.002 0.421319 0.000301 4.487675 0.001 0.442843 0.000296 4.51914 0.001 0.08341 0.405857 0.00016 4.465927 0.0
93
+ N N49 1 0.69981253 0.28765107 0.29424693 1 0.371443 -0.000986 4.174926 -0.002 0.420055 -0.00029 4.487404 -0.001 0.441584 -0.000294 4.518923 -0.001 0.08225 0.404586 -0.000148 4.465665 0.0
94
+ N N50 1 0.20929359 0.79360689 0.81533168 1 -0.375995 -0.003699 2.38098 -0.005 -0.386259 -0.001623 2.62017 -0.002 -0.3962 -0.001281 2.630037 -0.002 -0.184252 -0.378269 -0.001504 2.612861 -0.002
95
+ N N51 1 0.79078156 0.20690115 0.18470682 1 -0.3752 0.00386 2.379876 0.005 -0.385398 0.001711 2.618946 0.002 -0.395313 0.001369 2.628744 0.002 -0.183604 -0.377402 0.001601 2.611643 0.002
96
+ N N52 1 0.74375458 0.68664378 0.57418443 1 -0.422365 -0.042988 2.683163 -0.052 -0.460206 -0.025409 2.993228 -0.032 -0.489105 -0.02938 3.002848 -0.039 -0.244502 -0.438587 -0.022756 2.986248 -0.028
97
+ N N53 1 0.25656125 0.31362834 0.42543118 1 -0.421984 0.042828 2.683962 0.052 -0.459346 0.025364 2.994004 0.032 -0.488258 0.029374 3.003565 0.039 -0.244216 -0.437716 0.022671 2.987062 0.028
98
+ N N54 1 0.87691673 0.64813549 0.61346895 1 0.366354 -0.000303 4.177765 0.0 0.421034 -7.5e-05 4.484559 0.0 0.442451 -0.000118 4.519712 0.0 0.080734 0.405144 -0.000385 4.459326 -0.001
99
+ N N55 1 0.12302747 0.35192471 0.38658756 1 0.366244 0.000352 4.177122 0.0 0.420366 0.000101 4.48431 0.0 0.441827 0.000137 4.519464 0.0 0.080505 0.404442 0.000406 4.459076 0.001
100
+ N N56 1 0.99316091 0.38731103 0.34422430 1 -0.423231 -0.043169 2.677521 -0.052 -0.462365 -0.025447 2.989912 -0.032 -0.491325 -0.029591 3.000207 -0.039 -0.247777 -0.440642 -0.022696 2.981836 -0.028
101
+ N N57 1 0.00649095 0.61242046 0.65618058 1 -0.423065 0.043208 2.676378 0.052 -0.462465 0.02544 2.98842 0.032 -0.491413 0.029574 2.99876 0.039 -0.247429 -0.440726 0.022727 2.98032 0.028
qmof_database/relaxed_structures/qmof-1991ed6.cif ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SrH18(C5O6)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.55063477
5
+ _cell_length_b 8.74096270
6
+ _cell_length_c 10.22642815
7
+ _cell_angle_alpha 90.00115387
8
+ _cell_angle_beta 108.64099622
9
+ _cell_angle_gamma 90.00073559
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SrH18(C5O6)2
12
+ _chemical_formula_sum 'Sr2 H36 C20 O24'
13
+ _cell_volume 724.23435491
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
+ Sr Sr0 1 0.46862700 0.50743658 0.60425375 1 1.671927 0 0.960725 1.375364 0 1.557551 0
35
+ Sr Sr1 1 0.53137866 0.00742780 0.39574504 1 1.671906 0 0.960748 1.375395 0 1.557534 0
36
+ H H2 1 0.84400504 0.36251919 0.69093750 1 0.626448 0 0.305583 0.341525 0 0.996828 0
37
+ H H3 1 0.15599392 0.86251295 0.30905973 1 0.626481 0 0.305604 0.341552 0 0.996774 0
38
+ H H4 1 0.63322446 0.72547247 0.88296403 1 0.665089 0 0.304201 0.353796 0 0.995892 0
39
+ H H5 1 0.36677620 0.22546859 0.11704116 1 0.664526 0 0.304221 0.353844 0 0.995887 0
40
+ H H6 1 0.58563698 0.26139710 0.80704526 1 0.607749 0 0.333418 0.367577 0 0.891301 0
41
+ H H7 1 0.41435883 0.76139074 0.19293761 1 0.607749 0 0.333417 0.367621 0 0.891176 0
42
+ H H8 1 0.27034844 0.45845624 0.04860669 1 0.645304 0 0.295081 0.345666 0 0.996546 0
43
+ H H9 1 0.72964859 0.95846896 0.95138922 1 0.645286 0 0.295063 0.345566 0 0.996658 0
44
+ H H10 1 0.88983949 0.32180320 0.94125848 1 0.117844 0 0.106802 0.074952 0 0.997628 0
45
+ H H11 1 0.11015446 0.82179398 0.05873162 1 0.117681 0 0.106778 0.074889 0 0.997792 0
46
+ H H12 1 0.80131160 0.56515740 0.03405471 1 0.056654 0 0.10991 0.060015 0 0.976414 0
47
+ H H13 1 0.19868598 0.06514849 0.96595006 1 0.056753 0 0.109869 0.059897 0 0.976436 0
48
+ H H14 1 0.66359280 0.31898192 0.03630825 1 0.054078 0 0.105537 0.048535 0 0.992956 0
49
+ H H15 1 0.33640479 0.81898202 0.96368269 1 0.053974 0 0.105536 0.048467 0 0.992901 0
50
+ H H16 1 0.54985914 0.57100766 0.09337860 1 0.060883 0 0.094749 0.055618 0 1.019689 0
51
+ H H17 1 0.45013643 0.07101434 0.90662954 1 0.060874 0 0.09473 0.055604 0 1.019731 0
52
+ H H18 1 0.40310996 0.56673839 0.92465192 1 0.07359 0 0.106808 0.062835 0 1.02791 0
53
+ H H19 1 0.59688978 0.06674336 0.07534934 1 0.07356 0 0.106801 0.06282 0 1.027898 0
54
+ H H20 1 0.82543714 0.12250920 0.27161771 1 0.648838 0 0.298007 0.353657 0 1.002113 0
55
+ H H21 1 0.17457071 0.62252204 0.72838124 1 0.648929 0 0.297973 0.353631 0 1.002163 0
56
+ H H22 1 0.07107091 0.28830403 0.64933118 1 0.646241 0 0.327206 0.364073 0 0.898909 0
57
+ H H23 1 0.92892649 0.78830281 0.35066424 1 0.64622 0 0.327236 0.364141 0 0.898861 0
58
+ H H24 1 0.28118181 0.19073890 0.57220313 1 0.6663 0 0.307976 0.358653 0 0.996002 0
59
+ H H25 1 0.71881370 0.69073269 0.42779186 1 0.666246 0 0.307978 0.358647 0 0.996016 0
60
+ H H26 1 0.14924413 0.60970038 0.38419935 1 0.644943 0 0.304984 0.333596 0 0.999171 0
61
+ H H27 1 0.85075573 0.10969296 0.61580795 1 0.645032 0 0.305001 0.333654 0 0.999034 0
62
+ H H28 1 0.77697691 0.38937304 0.26367120 1 0.062899 0 0.1107 0.063118 0 0.989919 0
63
+ H H29 1 0.22302867 0.88938546 0.73632691 1 0.06285 0 0.110687 0.063142 0 0.989846 0
64
+ H H30 1 0.95987007 0.47779861 0.48410380 1 0.061264 0 0.110559 0.055017 0 1.000088 0
65
+ H H31 1 0.04012676 0.97779624 0.51589953 1 0.061348 0 0.110565 0.055025 0 1.000109 0
66
+ H H32 1 0.07899177 0.17850316 0.39030159 1 0.104632 0 0.113897 0.064848 0 1.031984 0
67
+ H H33 1 0.92100229 0.67849858 0.60969333 1 0.104554 0 0.113891 0.064828 0 1.031993 0
68
+ H H34 1 0.22824000 0.32607791 0.28043475 1 0.077652 0 0.116541 0.091091 0 1.000018 0
69
+ H H35 1 0.77176911 0.82607210 0.71957614 1 0.077813 0 0.116553 0.091107 0 0.999973 0
70
+ H H36 1 0.03291611 0.41590341 0.23019789 1 0.029228 0 0.096627 0.062389 0 1.007864 0
71
+ H H37 1 0.96709300 0.91590645 0.76980731 1 0.029107 0 0.096671 0.06241 0 1.007854 0
72
+ C C38 1 0.01025903 0.51633265 0.89289987 1 1.602078 0 0.204822 0.564032 0 4.204197 0
73
+ C C39 1 0.98974746 0.01632038 0.10710676 1 1.60188 0 0.204721 0.563821 0 4.204398 0
74
+ C C40 1 0.85037673 0.42681554 0.87867829 1 0.398151 0 -0.010102 0.02615 0 3.870369 0
75
+ C C41 1 0.14962756 0.92680656 0.12132469 1 0.398084 0 -0.010125 0.026159 0 3.870785 0
76
+ C C42 1 0.72957718 0.51358483 0.93448453 1 0.469789 0 -0.004867 0.105692 0 3.887839 0
77
+ C C43 1 0.27042391 0.01357682 0.06551611 1 0.4699 0 -0.004766 0.105959 0 3.88772 0
78
+ C C44 1 0.59900132 0.40499342 0.95852872 1 0.410073 0 -0.009179 0.115375 0 3.878765 0
79
+ C C45 1 0.40099575 0.90499276 0.04146531 1 0.409562 0 -0.009177 0.11547 0 3.878596 0
80
+ C C46 1 0.47857882 0.49444763 0.00962877 1 0.421375 0 -0.079016 0.023426 0 3.925806 0
81
+ C C47 1 0.52141656 0.99445248 0.99036804 1 0.421652 0 -0.078926 0.023508 0 3.925604 0
82
+ C C48 1 0.64645305 0.38417993 0.41116415 1 1.615708 0 0.220158 0.590657 0 4.146572 0
83
+ C C49 1 0.35354366 0.88419184 0.58883021 1 1.615381 0 0.220121 0.59064 0 4.146566 0
84
+ C C50 1 0.78188312 0.32155563 0.35613361 1 0.479654 0 0.003695 0.041358 0 3.901613 0
85
+ C C51 1 0.21811732 0.82156564 0.64386180 1 0.47975 0 0.003639 0.041314 0 3.901414 0
86
+ C C52 1 0.94994866 0.35323838 0.46524607 1 0.412096 0 -0.004376 0.105065 0 3.82119 0
87
+ C C53 1 0.05005030 0.85323746 0.53475331 1 0.412031 0 -0.004323 0.105077 0 3.821163 0
88
+ C C54 1 0.10049166 0.29683027 0.42849363 1 0.413358 0 -0.014022 0.100083 0 3.863416 0
89
+ C C55 1 0.89950771 0.79682733 0.57150890 1 0.413399 0 -0.014026 0.100135 0 3.863374 0
90
+ C C56 1 0.14338815 0.39215209 0.31928001 1 0.46023 0 -0.075181 0.016333 0 3.899812 0
91
+ C C57 1 0.85661834 0.89214813 0.68072803 1 0.460417 0 -0.075177 0.016378 0 3.899761 0
92
+ O O58 1 0.04784063 0.53380262 0.78339289 1 -1.198473 0 -0.321966 -0.563036 0 2.265114 0
93
+ O O59 1 0.95216651 0.03378707 0.21661746 1 -1.198336 0 -0.321896 -0.56289 0 2.265135 0
94
+ O O60 1 0.76261740 0.38528271 0.73907682 1 -1.161798 0 -0.432352 -0.55037 0 2.409014 0
95
+ O O61 1 0.23738195 0.88527189 0.26092005 1 -1.16184 0 -0.432343 -0.550374 0 2.409162 0
96
+ O O62 1 0.65224623 0.62960601 0.83640271 1 -1.196523 0 -0.433848 -0.552699 0 2.365025 0
97
+ O O63 1 0.34775733 0.12960216 0.16360107 1 -1.195939 0 -0.433897 -0.552828 0 2.364977 0
98
+ O O64 1 0.50703529 0.32688389 0.83272399 1 -1.113649 0 -0.41126 -0.509062 0 2.24664 0
99
+ O O65 1 0.49296367 0.82688151 0.16726708 1 -1.113587 0 -0.411249 -0.509137 0 2.246553 0
100
+ O O66 1 0.37282331 0.39783978 0.05662784 1 -1.172408 0 -0.403681 -0.48262 0 2.321827 0
101
+ O O67 1 0.62716688 0.89785278 0.94335802 1 -1.172331 0 -0.403753 -0.482557 0 2.321703 0
102
+ O O68 1 0.09539133 0.55581357 0.01406481 1 -1.202721 0 -0.336292 -0.577323 0 2.178382 0
103
+ O O69 1 0.90461629 0.05580674 0.98594619 1 -1.202552 0 -0.336228 -0.577242 0 2.178566 0
104
+ O O70 1 0.55144377 0.29117183 0.44349961 1 -1.215007 0 -0.379331 -0.590714 0 2.212069 0
105
+ O O71 1 0.44855920 0.79118496 0.55650380 1 -1.214903 0 -0.379276 -0.590782 0 2.21216 0
106
+ O O72 1 0.75165824 0.16463687 0.32377849 1 -1.194559 0 -0.432765 -0.549615 0 2.393563 0
107
+ O O73 1 0.24834657 0.66464711 0.67621800 1 -1.194631 0 -0.432628 -0.549512 0 2.393406 0
108
+ O O74 1 0.95402332 0.27828805 0.59252158 1 -1.157048 0 -0.368119 -0.477801 0 2.352059 0
109
+ O O75 1 0.04597177 0.77828553 0.40747747 1 -1.157011 0 -0.368182 -0.477892 0 2.352061 0
110
+ O O76 1 0.23658378 0.29806739 0.55628855 1 -1.189318 0 -0.431348 -0.561983 0 2.337168 0
111
+ O O77 1 0.76341333 0.79806248 0.44371544 1 -1.18925 0 -0.431357 -0.562018 0 2.337271 0
112
+ O O78 1 0.22734319 0.53078660 0.37448948 1 -1.177393 0 -0.446138 -0.510473 0 2.369477 0
113
+ O O79 1 0.77265932 0.03077858 0.62552386 1 -1.177693 0 -0.44621 -0.51061 0 2.369273 0
114
+ O O80 1 0.64065271 0.52781811 0.42958557 1 -1.225101 0 -0.344185 -0.594863 0 2.241296 0
115
+ O O81 1 0.35934005 0.02782896 0.57039930 1 -1.224952 0 -0.344225 -0.594791 0 2.241243 0
qmof_database/relaxed_structures/qmof-1c18108.cif ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH16C6N2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.73669048
5
+ _cell_length_b 8.78996644
6
+ _cell_length_c 8.83791840
7
+ _cell_angle_alpha 105.65938499
8
+ _cell_angle_beta 94.54080705
9
+ _cell_angle_gamma 110.71881476
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH16C6N2O5
12
+ _chemical_formula_sum 'Cu2 H32 C12 N4 O10'
13
+ _cell_volume 531.01312063
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Cu Cu0 1 0.00000032 0.99999910 0.99999709 1 0.819666 -0.688028 1.809411 -0.482 0.798936 -0.78431 2.188427 -0.599 0.864345 -0.849816 2.142353 -0.671 0.746511 0.761401 -0.72196 2.219799 -0.541
45
+ Cu Cu1 1 0.99999838 0.49999443 0.00000895 1 0.991222 0.72261 1.621037 0.522 0.992565 0.829432 1.992364 0.66 1.083912 0.905049 1.933598 0.751 0.683322 0.918054 0.759499 2.053641 0.592
46
+ H H2 1 0.80765570 0.78071796 0.11689128 1 0.300123 0.000571 0.93264 0.001 0.290116 -0.000131 0.990786 0.0 0.297383 3e-05 0.986661 0.001 0.287409 0.28509 -0.000275 0.993632 0.0
47
+ H H3 1 0.19234673 0.21927909 0.88310883 1 0.300117 0.000569 0.932665 0.001 0.290099 -0.000131 0.990825 0.0 0.297368 3e-05 0.986698 0.001 0.287421 0.285071 -0.000275 0.993668 0.0
48
+ H H4 1 0.65894453 0.84666445 0.03457304 1 0.302852 0.00053 0.919598 0.002 0.293158 -0.000452 0.977412 0.0 0.30022 -0.000255 0.973042 0.001 0.290898 0.288251 -0.00061 0.980699 0.0
49
+ H H5 1 0.34106051 0.15332804 0.96542611 1 0.302867 0.000529 0.919545 0.002 0.29317 -0.000452 0.977364 0.0 0.300233 -0.000255 0.972993 0.001 0.290908 0.28826 -0.00061 0.980653 0.0
50
+ H H6 1 0.88843234 0.71318828 0.77922929 1 0.302153 0.000519 0.932347 0.001 0.289948 -0.000162 0.99505 0.0 0.297591 -1.2e-05 0.990166 0.001 0.286977 0.284739 -0.000316 0.998364 0.0
51
+ H H7 1 0.11156790 0.28681465 0.22077326 1 0.302258 0.000521 0.932295 0.001 0.290061 -0.000162 0.994955 0.0 0.297703 -1.2e-05 0.990069 0.001 0.287037 0.284854 -0.000316 0.998269 0.0
52
+ H H8 1 0.73880423 0.80714768 0.75521969 1 0.292502 0.000727 0.886424 0.002 0.2894 -0.000526 0.936886 0.0 0.295329 -0.000263 0.933513 0.001 0.303102 0.285191 -0.000658 0.939617 0.0
53
+ H H9 1 0.26119300 0.19285373 0.24478458 1 0.292529 0.00073 0.886403 0.002 0.289424 -0.000525 0.936863 0.0 0.295345 -0.000262 0.933505 0.001 0.303103 0.285215 -0.000657 0.939589 0.0
54
+ H H10 1 0.76687547 0.52670555 0.52753162 1 0.113226 -0.000669 0.985051 0.0 0.132567 -0.000503 1.047707 0.0 0.135046 -0.00038 1.046884 0.0 0.089441 0.130317 -0.00058 1.049077 0.0
55
+ H H11 1 0.23314563 0.47331011 0.47248192 1 0.113254 -0.000665 0.984961 0.0 0.132568 -0.000503 1.047637 0.0 0.135044 -0.00038 1.046817 0.0 0.089438 0.130316 -0.000579 1.04901 0.0
56
+ H H12 1 0.61745532 0.30262861 0.44843076 1 0.13525 0.000433 0.935112 0.001 0.156531 0.000366 0.990902 0.001 0.159037 0.000231 0.989704 0.0 0.099802 0.154424 0.000472 0.991851 0.001
57
+ H H13 1 0.38255394 0.69738370 0.55156548 1 0.135335 0.000435 0.934933 0.001 0.156646 0.000366 0.990676 0.001 0.159151 0.000231 0.989476 0.0 0.099852 0.154539 0.000471 0.991633 0.001
58
+ H H14 1 0.85109887 0.37509433 0.41842841 1 0.141154 0.00014 0.950239 0.0 0.161072 0.000276 1.010559 0.0 0.162901 0.000167 1.011483 0.0 0.102002 0.15907 0.000213 1.011062 0.0
59
+ H H15 1 0.14891390 0.62491615 0.58157211 1 0.141154 0.000143 0.950311 0.0 0.161071 0.000276 1.010639 0.0 0.162899 0.000167 1.011565 0.0 0.10199 0.159099 0.000214 1.011102 0.0
60
+ H H16 1 0.59666124 0.68278231 0.25460271 1 0.129809 -0.000657 0.968309 0.0 0.149803 -0.000454 1.025746 0.0 0.152509 -0.000354 1.02463 0.0 0.095205 0.147356 -0.000525 1.027155 0.0
61
+ H H17 1 0.40334111 0.31721857 0.74540285 1 0.12981 -0.000665 0.968312 0.0 0.149801 -0.000454 1.025751 0.0 0.152508 -0.000354 1.024633 0.0 0.095202 0.147352 -0.000525 1.027158 0.0
62
+ H H18 1 0.54878239 0.52185607 0.35011304 1 0.121475 0.00029 0.969621 0.0 0.14201 0.000284 1.032813 0.0 0.143657 0.000181 1.03293 0.0 0.093375 0.140468 0.000358 1.033144 0.0
63
+ H H19 1 0.45116525 0.47810173 0.64986441 1 0.12155 0.000282 0.969395 0.0 0.142058 0.000284 1.032638 0.0 0.143708 0.000181 1.032748 0.0 0.093415 0.140511 0.000358 1.032973 0.0
64
+ H H20 1 0.39435852 0.48789763 0.17432887 1 0.1484 -7.3e-05 0.973179 0.0 0.164824 4.1e-05 1.033529 0.0 0.167587 -2.6e-05 1.03353 0.0 0.100265 0.162902 8.4e-05 1.033378 0.0
65
+ H H21 1 0.60565081 0.51211169 0.82565193 1 0.148372 -8.6e-05 0.973337 0.0 0.164842 4.1e-05 1.033632 0.0 0.167572 -2.5e-05 1.033676 0.0 0.100275 0.162922 8.5e-05 1.033479 0.0
66
+ H H22 1 0.95953810 0.79896585 0.54716264 1 0.058316 -0.002737 0.942945 -0.004 0.073225 -0.002035 1.007611 -0.003 0.07277 -0.001481 1.008517 -0.002 0.099374 0.07406 -0.002359 1.006688 -0.003
67
+ H H23 1 0.04045387 0.20104070 0.45283467 1 0.058282 -0.002741 0.943015 -0.004 0.073202 -0.002035 1.007657 -0.003 0.072744 -0.001482 1.008561 -0.002 0.099365 0.074035 -0.002359 1.006732 -0.003
68
+ H H24 1 0.92964565 0.99245103 0.63914601 1 0.079058 0.000121 0.92662 0.0 0.098762 8.9e-05 0.982818 0.0 0.09864 7.4e-05 0.983911 0.0 0.111499 0.098788 0.000129 0.982444 0.0
69
+ H H25 1 0.07035301 0.00755541 0.36085842 1 0.079094 0.000115 0.926571 0.0 0.09881 8.9e-05 0.982756 0.0 0.098684 7.4e-05 0.983849 0.0 0.111521 0.098835 0.000129 0.982383 0.0
70
+ H H26 1 0.27255257 0.04317913 0.65829418 1 0.060269 -0.003178 0.929906 -0.004 0.0752 -0.002338 0.992505 -0.003 0.075617 -0.001698 0.991567 -0.002 0.102068 0.075691 -0.00262 0.99227 -0.003
71
+ H H27 1 0.72743880 0.95682503 0.34170591 1 0.060286 -0.003177 0.929942 -0.004 0.075215 -0.002339 0.99249 -0.003 0.075633 -0.001698 0.991551 -0.002 0.102048 0.075706 -0.00262 0.992257 -0.003
72
+ H H28 1 0.24356496 0.89178077 0.76141779 1 0.07544 3.1e-05 0.919256 0.0 0.094752 6.6e-05 0.9746 0.0 0.0941 5.3e-05 0.976194 0.0 0.111636 0.095286 7.4e-05 0.973537 0.0
73
+ H H29 1 0.75642203 0.10821687 0.23858501 1 0.075444 3.2e-05 0.919259 0.0 0.094705 6.6e-05 0.974614 0.0 0.094051 5.3e-05 0.976208 0.0 0.111619 0.095237 7.4e-05 0.973554 0.0
74
+ H H30 1 0.26783672 0.79210507 0.00775329 1 0.404852 -6.6e-05 0.908754 0.0 0.37429 -5.3e-05 0.973792 0.0 0.38642 -7e-05 0.95585 0.0 0.272313 0.365954 -4.5e-05 0.986293 0.0
75
+ H H31 1 0.73216507 0.20789518 0.99223737 1 0.404908 -6.6e-05 0.908677 0.0 0.374319 -5.3e-05 0.97374 0.0 0.386445 -7e-05 0.955803 0.0 0.272312 0.365987 -4.5e-05 0.986239 0.0
76
+ H H32 1 0.19117443 0.81835482 0.17220226 1 0.401721 -8.4e-05 0.917924 0.0 0.372152 -6.1e-05 0.982174 0.0 0.383971 -8e-05 0.964651 0.0 0.271124 0.364011 -4.5e-05 0.994402 0.0
77
+ H H33 1 0.80883120 0.18164483 0.82779186 1 0.40178 -8.4e-05 0.917833 0.0 0.372217 -6.2e-05 0.982071 0.0 0.384034 -8e-05 0.96455 0.0 0.271156 0.364075 -4.5e-05 0.9943 0.0
78
+ C C34 1 0.76095280 0.39612178 0.50492322 1 -0.455085 0.008579 3.667381 0.009 -0.535355 0.005051 3.903817 0.006 -0.543523 0.00337 3.907701 0.004 -0.247516 -0.529241 0.0061 3.902213 0.007
79
+ C C35 1 0.23905607 0.60388837 0.49508154 1 -0.45523 0.008561 3.667216 0.009 -0.535513 0.005054 3.903723 0.006 -0.543677 0.003371 3.9076 0.004 -0.247559 -0.529428 0.006101 3.902102 0.007
80
+ C C36 1 0.54260118 0.54446992 0.23406765 1 -0.461317 0.008653 3.643186 0.009 -0.537253 0.00483 3.870379 0.006 -0.545361 0.003152 3.872874 0.004 -0.255686 -0.531254 0.005889 3.869227 0.007
81
+ C C37 1 0.45739981 0.45552686 0.76593005 1 -0.461378 0.008702 3.643062 0.009 -0.537324 0.00483 3.870274 0.006 -0.545409 0.003151 3.872802 0.004 -0.255709 -0.531324 0.005889 3.869121 0.007
82
+ C C38 1 0.01842209 0.10211453 0.33765727 1 0.042903 0.000779 3.626424 0.003 -0.01293 -0.001385 3.901409 0.001 -0.008228 -0.000677 3.914217 0.001 -0.074488 -0.016175 -0.00185 3.89186 0.0
83
+ C C39 1 0.98156991 0.89788725 0.66234228 1 0.042834 0.000755 3.626441 0.003 -0.012942 -0.001383 3.90143 0.001 -0.008255 -0.000677 3.914257 0.001 -0.074483 -0.016179 -0.00185 3.891863 0.0
84
+ C C40 1 0.65200004 0.45707293 0.13479799 1 0.750822 -0.002589 3.813917 -0.005 0.713304 0.000439 4.113883 -0.001 0.750111 2.4e-05 4.105362 -0.001 0.213313 0.688154 0.000932 4.118698 -0.001
85
+ C C41 1 0.34801514 0.54292627 0.86521693 1 0.750928 -0.002597 3.813748 -0.005 0.713326 0.000439 4.113809 -0.001 0.750132 2.4e-05 4.105288 -0.001 0.213252 0.688185 0.000932 4.118616 -0.001
86
+ C C42 1 0.81005538 0.01448641 0.26098960 1 0.053756 0.000536 3.628873 0.003 -0.00063 -0.00152 3.90162 0.0 0.004315 -0.000768 3.914486 0.001 -0.072301 -0.003794 -0.001977 3.891284 0.0
87
+ C C43 1 0.18993778 0.98551054 0.73900658 1 0.053831 0.00054 3.628768 0.003 -0.000692 -0.00152 3.901689 0.0 0.004253 -0.000767 3.914558 0.001 -0.072339 -0.003853 -0.001977 3.891343 0.0
88
+ C C44 1 0.82364794 0.36525654 0.65697933 1 0.732685 -0.002418 3.839395 -0.005 0.698262 0.000413 4.136799 -0.001 0.734712 -3.7e-05 4.12851 -0.001 0.207087 0.673054 0.000657 4.141451 -0.001
89
+ C C45 1 0.17633983 0.63474369 0.34302528 1 0.732844 -0.002415 3.839367 -0.005 0.698448 0.000412 4.136715 -0.001 0.734898 -3.7e-05 4.128421 -0.001 0.207142 0.67324 0.000657 4.141379 -0.001
90
+ N N46 1 0.78991311 0.88847966 0.10475186 1 -0.603309 -0.089503 3.136722 -0.108 -0.584009 -0.061468 3.41123 -0.077 -0.614303 -0.051303 3.413904 -0.068 -0.650873 -0.562566 -0.066 3.409034 -0.08
91
+ N N47 1 0.21009229 0.11151887 0.89524537 1 -0.603299 -0.089508 3.136597 -0.108 -0.583959 -0.061471 3.411165 -0.077 -0.614254 -0.051306 3.413837 -0.068 -0.650889 -0.562512 -0.066005 3.408966 -0.08
92
+ N N48 1 0.12201976 0.17282390 0.22211680 1 -0.592805 -0.08539 3.131131 -0.103 -0.574841 -0.060719 3.406781 -0.076 -0.603262 -0.050825 3.407948 -0.067 -0.641626 -0.555213 -0.065056 3.405762 -0.078
93
+ N N49 1 0.87797780 0.82717873 0.77788665 1 -0.592659 -0.08538 3.131223 -0.103 -0.574692 -0.060721 3.406831 -0.076 -0.603105 -0.050826 3.408003 -0.067 -0.641562 -0.555066 -0.065054 3.405819 -0.078
94
+ O O50 1 0.17185084 0.82506205 0.06130890 1 -0.886412 0.000633 1.864479 0.0 -0.851579 0.000311 2.061872 0.0 -0.869162 0.000242 2.021878 0.0 -0.615548 -0.838533 0.000382 2.091265 0.0
95
+ O O51 1 0.82815930 0.17494426 0.93868594 1 -0.8865 0.000635 1.864329 0.0 -0.851658 0.000311 2.061812 0.0 -0.869255 0.000242 2.021861 0.0 -0.615576 -0.838612 0.000382 2.0912 0.0
96
+ O O52 1 0.79422991 0.55571930 0.09302945 1 -0.639134 0.071022 2.087978 0.095 -0.60043 0.046779 2.35693 0.068 -0.642283 0.035732 2.349054 0.055 -0.324003 -0.57127 0.052514 2.363435 0.074
97
+ O O53 1 0.20577966 0.44427901 0.90698041 1 -0.639227 0.071016 2.087865 0.095 -0.600434 0.046772 2.356776 0.068 -0.642284 0.035726 2.348902 0.055 -0.324 -0.571277 0.052508 2.363278 0.074
98
+ O O54 1 0.59687645 0.29604926 0.09936991 1 -0.640652 0.001619 1.922589 0.002 -0.581527 0.000801 2.129875 0.001 -0.606736 9.3e-05 2.118913 0.0 -0.318978 -0.564574 0.000947 2.137593 0.002
99
+ O O55 1 0.40312795 0.70395036 0.90062753 1 -0.640638 0.001618 1.922485 0.002 -0.581507 0.000801 2.129844 0.001 -0.606722 9.2e-05 2.118881 0.0 -0.318946 -0.564557 0.000946 2.13756 0.002
100
+ O O56 1 0.89887979 0.50021291 0.78298398 1 -0.648859 0.074602 2.073448 0.099 -0.610575 0.049542 2.341623 0.072 -0.652586 0.037805 2.333988 0.058 -0.328652 -0.580882 0.055129 2.348097 0.077
101
+ O O57 1 0.10112159 0.49978430 0.21702404 1 -0.648911 0.074607 2.073578 0.099 -0.610609 0.049549 2.34173 0.072 -0.652623 0.037811 2.334101 0.058 -0.328635 -0.580914 0.055134 2.348202 0.077
102
+ O O58 1 0.79862509 0.21451026 0.65111571 1 -0.624801 0.000295 1.924098 0.001 -0.576138 -3.9e-05 2.136283 0.001 -0.600713 -0.000542 2.125806 0.0 -0.322169 -0.559176 0.000267 2.142746 0.001
103
+ O O59 1 0.20137577 0.78548637 0.34887855 1 -0.624914 0.0003 1.924173 0.001 -0.576263 -4e-05 2.136337 0.001 -0.600838 -0.000542 2.125854 0.0 -0.322241 -0.559301 0.000267 2.142805 0.001
qmof_database/relaxed_structures/qmof-204eab0.cif ADDED
@@ -0,0 +1,204 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu4H8(C7N8)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 24.65962921
5
+ _cell_length_b 24.76087989
6
+ _cell_length_c 24.89012031
7
+ _cell_angle_alpha 89.89371061
8
+ _cell_angle_beta 90.02924706
9
+ _cell_angle_gamma 89.91332864
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu4H8(C7N8)3
12
+ _chemical_formula_sum 'Cu12 H24 C63 N72'
13
+ _cell_volume 15197.71549667
14
+ _cell_formula_units_Z 3
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cu Cu0 1 0.78191267 0.78327103 0.87222235 1 0.531804 0 0.499554 0.219799 0 2.090011 0
35
+ Cu Cu1 1 0.87362838 0.78347341 0.78275823 1 0.547139 0 0.499526 0.219893 0 2.086396 0
36
+ Cu Cu2 1 0.78168699 0.87433826 0.78230664 1 0.545989 0 0.499109 0.219633 0 2.085491 0
37
+ Cu Cu3 1 0.78413101 0.21629637 0.12653177 1 0.568064 0 0.499822 0.219825 0 2.090208 0
38
+ Cu Cu4 1 0.87493049 0.21679860 0.21723930 1 0.568444 0 0.499212 0.220052 0 2.085583 0
39
+ Cu Cu5 1 0.78373728 0.12572046 0.21700903 1 0.545288 0 0.499246 0.219774 0 2.086107 0
40
+ Cu Cu6 1 0.21661744 0.78293506 0.12900330 1 0.555359 0 0.499516 0.21981 0 2.089338 0
41
+ Cu Cu7 1 0.12476030 0.78308606 0.21874462 1 0.54276 0 0.498941 0.220269 0 2.083379 0
42
+ Cu Cu8 1 0.21635850 0.87381983 0.21865520 1 0.565684 0 0.49902 0.21984 0 2.085994 0
43
+ Cu Cu9 1 0.21603372 0.21810671 0.87222382 1 0.553706 0 0.499187 0.219162 0 2.090082 0
44
+ Cu Cu10 1 0.12439022 0.21866519 0.78230634 1 0.538835 0 0.499208 0.220121 0 2.084435 0
45
+ Cu Cu11 1 0.21596175 0.12722912 0.78287107 1 0.529621 0 0.499397 0.220537 0 2.086507 0
46
+ H H12 1 0.81759094 0.68117868 0.94135928 1 0.132656 0 0.131317 0.122115 0 0.980693 0
47
+ H H13 1 0.94415078 0.68209294 0.82031543 1 0.121462 0 0.131267 0.122302 0 0.980257 0
48
+ H H14 1 0.67929615 0.94404483 0.81907381 1 0.151507 0 0.131363 0.12262 0 0.980585 0
49
+ H H15 1 0.68018515 0.81946236 0.94189525 1 0.103959 0 0.13128 0.122474 0 0.980569 0
50
+ H H16 1 0.94316265 0.82004448 0.68158015 1 0.131485 0 0.131134 0.121855 0 0.981178 0
51
+ H H17 1 0.81811903 0.94351280 0.68088923 1 0.134933 0 0.131183 0.122803 0 0.980876 0
52
+ H H18 1 0.82027925 0.31790318 0.05717181 1 0.140401 0 0.131611 0.123243 0 0.980542 0
53
+ H H19 1 0.94437458 0.31897331 0.18080674 1 0.146659 0 0.131541 0.122922 0 0.980505 0
54
+ H H20 1 0.68149028 0.05625588 0.18047171 1 0.111248 0 0.131306 0.122862 0 0.980774 0
55
+ H H21 1 0.68210207 0.18026109 0.05708046 1 0.131852 0 0.13142 0.122635 0 0.980185 0
56
+ H H22 1 0.94387428 0.18070182 0.31928691 1 0.117094 0 0.131276 0.122439 0 0.980279 0
57
+ H H23 1 0.81970864 0.05674786 0.31888762 1 0.12498 0 0.131161 0.122364 0 0.981077 0
58
+ H H24 1 0.18113559 0.68093545 0.06031082 1 0.136264 0 0.131223 0.122203 0 0.980354 0
59
+ H H25 1 0.05453977 0.68192336 0.18131324 1 0.144414 0 0.131257 0.122642 0 0.980931 0
60
+ H H26 1 0.31781104 0.94419467 0.18141235 1 0.1407 0 0.131192 0.122132 0 0.980577 0
61
+ H H27 1 0.31861842 0.81919037 0.05946765 1 0.159309 0 0.131251 0.122584 0 0.980816 0
62
+ H H28 1 0.05568687 0.81934676 0.32057269 1 0.153005 0 0.131218 0.122188 0 0.980851 0
63
+ H H29 1 0.18079035 0.94237787 0.32052478 1 0.137239 0 0.131239 0.122385 0 0.980229 0
64
+ H H30 1 0.18020995 0.31953010 0.94154680 1 0.1177 0 0.131316 0.122429 0 0.981045 0
65
+ H H31 1 0.05499167 0.32105611 0.81902357 1 0.135418 0 0.13118 0.121941 0 0.980229 0
66
+ H H32 1 0.31779798 0.05677318 0.82022059 1 0.131717 0 0.131194 0.121995 0 0.980962 0
67
+ H H33 1 0.31839710 0.18227890 0.94164217 1 0.13734 0 0.131236 0.122624 0 0.980811 0
68
+ H H34 1 0.05516294 0.18208532 0.68083067 1 0.134101 0 0.131267 0.122295 0 0.980256 0
69
+ H H35 1 0.17983795 0.05822875 0.68174482 1 0.134934 0 0.131081 0.122419 0 0.980518 0
70
+ C C36 1 0.84410782 0.68920014 0.90755777 1 0.422778 0 0.027481 -0.009303 0 3.922033 0
71
+ C C37 1 0.89133645 0.66182063 0.89144177 1 0.015428 0 -0.030022 -0.093924 0 4.082206 0
72
+ C C38 1 0.90909108 0.68973632 0.84547479 1 0.468729 0 0.027853 -0.009652 0 3.921247 0
73
+ C C39 1 0.68740708 0.90946100 0.84464695 1 0.430186 0 0.027622 -0.010111 0 3.921033 0
74
+ C C40 1 0.65992914 0.89217141 0.89105380 1 0.013408 0 -0.030285 -0.094259 0 4.082056 0
75
+ C C41 1 0.68785328 0.84551114 0.90767970 1 0.467285 0 0.02762 -0.010179 0 3.922395 0
76
+ C C42 1 0.90846461 0.84584821 0.68927333 1 0.416281 0 0.027661 -0.009407 0 3.92247 0
77
+ C C43 1 0.89111321 0.89223292 0.66147449 1 0.11214 0 -0.030013 -0.092873 0 4.080814 0
78
+ C C44 1 0.84427380 0.90918397 0.68888274 1 0.376704 0 0.027367 -0.011459 0 3.924005 0
79
+ C C45 1 0.84628068 0.31025487 0.09149862 1 0.40657 0 0.026918 -0.01177 0 3.924346 0
80
+ C C46 1 0.89269359 0.33833762 0.10853398 1 -0.00183 0 -0.029881 -0.092681 0 4.081713 0
81
+ C C47 1 0.90992812 0.31083510 0.15498204 1 0.472206 0 0.026698 -0.011253 0 3.923716 0
82
+ C C48 1 0.68955755 0.09067370 0.15470580 1 0.473986 0 0.028212 -0.010291 0 3.923081 0
83
+ C C49 1 0.66189048 0.10787235 0.10831665 1 -0.018992 0 -0.030532 -0.093815 0 4.082376 0
84
+ C C50 1 0.68988091 0.15427899 0.09134508 1 0.457501 0 0.027376 -0.010138 0 3.922569 0
85
+ C C51 1 0.90944544 0.15474726 0.31127374 1 0.41212 0 0.027666 -0.010083 0 3.922499 0
86
+ C C52 1 0.89216621 0.10833134 0.33896650 1 0.082089 0 -0.030739 -0.093571 0 4.080124 0
87
+ C C53 1 0.84572648 0.09113979 0.31107641 1 0.416326 0 0.027734 -0.009936 0 3.922493 0
88
+ C C54 1 0.15458006 0.68900150 0.09406852 1 0.468876 0 0.027461 -0.009991 0 3.920822 0
89
+ C C55 1 0.10742613 0.66162066 0.11027063 1 -0.012819 0 -0.030379 -0.092983 0 4.080141 0
90
+ C C56 1 0.08959298 0.68952021 0.15614404 1 0.445239 0 0.027637 -0.010696 0 3.921631 0
91
+ C C57 1 0.31016183 0.90948332 0.15603348 1 0.459208 0 0.027873 -0.009537 0 3.920929 0
92
+ C C58 1 0.33804570 0.89219108 0.10989465 1 -0.01343 0 -0.030079 -0.092783 0 4.079881 0
93
+ C C59 1 0.31058490 0.84532468 0.09345578 1 0.433622 0 0.027667 -0.010672 0 3.922569 0
94
+ C C60 1 0.09032134 0.84508334 0.31266363 1 0.439992 0 0.027823 -0.009301 0 3.921002 0
95
+ C C61 1 0.10792269 0.89126453 0.34041159 1 -0.003272 0 -0.030333 -0.093776 0 4.080639 0
96
+ C C62 1 0.15452750 0.90821324 0.31263962 1 0.431963 0 0.027249 -0.010439 0 3.922048 0
97
+ C C63 1 0.15393915 0.31199018 0.90744375 1 0.452537 0 0.027391 -0.01022 0 3.924462 0
98
+ C C64 1 0.10727702 0.34011811 0.89084946 1 0.006733 0 -0.030719 -0.094683 0 4.083148 0
99
+ C C65 1 0.08967614 0.31278777 0.84455897 1 0.446424 0 0.028223 -0.008031 0 3.919554 0
100
+ C C66 1 0.31005380 0.09157860 0.84546651 1 0.444574 0 0.027931 -0.009027 0 3.920557 0
101
+ C C67 1 0.33793929 0.10904247 0.89154115 1 0.0274 0 -0.030112 -0.093487 0 4.080806 0
102
+ C C68 1 0.31041403 0.15601342 0.90775310 1 0.41635 0 0.027498 -0.010634 0 3.923068 0
103
+ C C69 1 0.08973506 0.15618738 0.68887841 1 0.46157 0 0.028319 -0.008771 0 3.920455 0
104
+ C C70 1 0.10712321 0.10966975 0.66150345 1 -0.022021 0 -0.031208 -0.095026 0 4.083514 0
105
+ C C71 1 0.15371385 0.09262981 0.68938429 1 0.464366 0 0.028014 -0.009538 0 3.921609 0
106
+ C C72 1 0.00002702 0.00033058 0.50078719 1 0.058348 0 0.037823 -0.132199 0 3.81967 0
107
+ C C73 1 0.99992668 0.50082110 0.00074869 1 0.054386 0 0.037722 -0.134197 0 3.822744 0
108
+ C C74 1 0.49925656 0.00043946 0.00080064 1 0.05146 0 0.037579 -0.135328 0 3.822949 0
109
+ C C75 1 0.91708767 0.61644085 0.91751751 1 0.966366 0 0.242855 0.276992 0 4.017415 0
110
+ C C76 1 0.96582002 0.53947778 0.96676303 1 1.071614 0 0.247462 0.246453 0 3.953743 0
111
+ C C77 1 0.91800306 0.38417012 0.08295377 1 0.967075 0 0.243496 0.277945 0 4.015064 0
112
+ C C78 1 0.96602125 0.46190272 0.03446335 1 1.060398 0 0.247777 0.24749 0 3.954003 0
113
+ C C79 1 0.08198550 0.61614000 0.08434888 1 0.93413 0 0.242294 0.27503 0 4.018007 0
114
+ C C80 1 0.03380202 0.53920062 0.03499831 1 1.044251 0 0.247997 0.247849 0 3.952802 0
115
+ C C81 1 0.08215319 0.38579872 0.91681208 1 0.962496 0 0.242798 0.276887 0 4.017496 0
116
+ C C82 1 0.03406773 0.46266579 0.96643682 1 1.067974 0 0.24743 0.247014 0 3.954209 0
117
+ C C83 1 0.61442257 0.91773968 0.91712698 1 0.994794 0 0.242845 0.277949 0 4.015865 0
118
+ C C84 1 0.53760817 0.96635833 0.96661860 1 1.032729 0 0.247362 0.246777 0 3.956465 0
119
+ C C85 1 0.38341336 0.08324644 0.91760680 1 0.959529 0 0.242564 0.27622 0 4.015501 0
120
+ C C86 1 0.46052883 0.03447864 0.96681785 1 1.068684 0 0.24756 0.247679 0 3.954355 0
121
+ C C87 1 0.61605188 0.08245869 0.08274439 1 0.99121 0 0.243063 0.276382 0 4.017997 0
122
+ C C88 1 0.53823860 0.03426572 0.03443987 1 1.046825 0 0.247682 0.248759 0 3.952333 0
123
+ C C89 1 0.38355940 0.91791246 0.08400352 1 0.948712 0 0.242906 0.276494 0 4.016538 0
124
+ C C90 1 0.46068464 0.96652976 0.03493445 1 1.052838 0 0.247951 0.247526 0 3.954109 0
125
+ C C91 1 0.91686224 0.91784225 0.61606928 1 0.968413 0 0.243036 0.276955 0 4.015164 0
126
+ C C92 1 0.96577317 0.96642979 0.53921256 1 1.068983 0 0.247209 0.245775 0 3.954584 0
127
+ C C93 1 0.08276548 0.91679174 0.38615010 1 0.954917 0 0.242466 0.276235 0 4.016742 0
128
+ C C94 1 0.03433305 0.96592191 0.46288765 1 1.039525 0 0.247103 0.246429 0 3.955563 0
129
+ C C95 1 0.08186336 0.08386929 0.61600615 1 0.942357 0 0.24299 0.276706 0 4.017903 0
130
+ C C96 1 0.03388006 0.03464521 0.53909720 1 1.052389 0 0.247799 0.24616 0 3.954279 0
131
+ C C97 1 0.91760065 0.08282620 0.38468886 1 0.994844 0 0.242716 0.275587 0 4.01654 0
132
+ C C98 1 0.96604278 0.03425362 0.46201488 1 1.041775 0 0.247484 0.247443 0 3.952435 0
133
+ N N99 1 0.87486037 0.73064302 0.83507435 1 -0.741483 0 -0.331764 -0.135239 0 3.740998 0
134
+ N N100 1 0.83456515 0.73033881 0.87364146 1 -0.795236 0 -0.332398 -0.136677 0 3.743952 0
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136
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141
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142
+ N N108 1 0.73091648 0.12442635 0.16453763 1 -0.749128 0 -0.331577 -0.134977 0 3.739795 0
143
+ N N109 1 0.83615616 0.12490225 0.26988409 1 -0.808609 0 -0.331511 -0.135861 0 3.742293 0
144
+ N N110 1 0.87570580 0.16439820 0.27000910 1 -0.756591 0 -0.331172 -0.135429 0 3.741781 0
145
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146
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147
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148
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149
+ N N115 1 0.16390029 0.87455648 0.27145235 1 -0.785391 0 -0.331528 -0.135452 0 3.739362 0
150
+ N N116 1 0.12405076 0.83535725 0.27146478 1 -0.760238 0 -0.331436 -0.136361 0 3.739077 0
151
+ N N117 1 0.12345652 0.27146598 0.83446481 1 -0.719553 0 -0.331207 -0.136335 0 3.741836 0
152
+ N N118 1 0.16334861 0.27100169 0.87348576 1 -0.82658 0 -0.332091 -0.135318 0 3.744479 0
153
+ N N119 1 0.26920989 0.16568329 0.87380159 1 -0.725458 0 -0.331765 -0.13519 0 3.742985 0
154
+ N N120 1 0.26901180 0.12572127 0.83511510 1 -0.815244 0 -0.331873 -0.136541 0 3.741731 0
155
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156
+ N N122 1 0.12357213 0.16602656 0.72997518 1 -0.70837 0 -0.331283 -0.135797 0 3.740369 0
157
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158
+ N N124 1 0.96437319 0.59806246 0.89618158 1 -0.542645 0 -0.159389 -0.151819 0 3.160004 0
159
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160
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161
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162
+ N N128 1 0.96360274 0.40447162 0.10594859 1 -0.54957 0 -0.159843 -0.151766 0 3.157345 0
163
+ N N129 1 0.98820770 0.44430803 0.08063551 1 -0.562155 0 -0.151976 -0.133852 0 3.2501 0
164
+ N N130 1 0.92025569 0.44299867 0.01207537 1 -0.560286 0 -0.152185 -0.132545 0 3.248654 0
165
+ N N131 1 0.10590714 0.59627853 0.03935672 1 -0.539206 0 -0.159545 -0.150941 0 3.155843 0
166
+ N N132 1 0.03525487 0.59694202 0.10607577 1 -0.53833 0 -0.159322 -0.150408 0 3.156307 0
167
+ N N133 1 0.01057128 0.55756300 0.08029488 1 -0.558501 0 -0.1522 -0.134331 0 3.249105 0
168
+ N N134 1 0.08071226 0.55687108 0.01399952 1 -0.547555 0 -0.152278 -0.134028 0 3.247475 0
169
+ N N135 1 0.03649957 0.40655295 0.89414192 1 -0.529745 0 -0.159306 -0.151129 0 3.15644 0
170
+ N N136 1 0.10539189 0.40439282 0.96269538 1 -0.549304 0 -0.159915 -0.152705 0 3.155588 0
171
+ N N137 1 0.08018917 0.44372088 0.98822630 1 -0.552607 0 -0.151683 -0.132171 0 3.244944 0
172
+ N N138 1 0.01186366 0.44594484 0.92004619 1 -0.573235 0 -0.152021 -0.13353 0 3.250657 0
173
+ N N139 1 0.59560914 0.89489637 0.96315543 1 -0.542376 0 -0.159687 -0.152478 0 3.156767 0
174
+ N N140 1 0.59422428 0.96352978 0.89449963 1 -0.551427 0 -0.160109 -0.152551 0 3.15798 0
175
+ N N141 1 0.55485539 0.98845114 0.92034274 1 -0.549041 0 -0.151415 -0.132366 0 3.25186 0
176
+ N N142 1 0.55629425 0.92036044 0.98859042 1 -0.554555 0 -0.151864 -0.132659 0 3.248195 0
177
+ N N143 1 0.40360035 0.10678272 0.96261444 1 -0.536766 0 -0.160135 -0.152011 0 3.154432 0
178
+ N N144 1 0.40209085 0.03639027 0.89601777 1 -0.539555 0 -0.158881 -0.150218 0 3.157625 0
179
+ N N145 1 0.44158131 0.01143491 0.92170367 1 -0.566351 0 -0.15147 -0.133509 0 3.252463 0
180
+ N N146 1 0.44310089 0.08125862 0.98792148 1 -0.551881 0 -0.152539 -0.134159 0 3.246305 0
181
+ N N147 1 0.59585436 0.03697927 0.10585049 1 -0.555153 0 -0.159863 -0.151595 0 3.15676 0
182
+ N N148 1 0.59693493 0.10508483 0.03668228 1 -0.541813 0 -0.159213 -0.151022 0 3.157805 0
183
+ N N149 1 0.55708630 0.07987985 0.01190338 1 -0.560756 0 -0.15263 -0.134322 0 3.248318 0
184
+ N N150 1 0.55599944 0.01225354 0.08060894 1 -0.545908 0 -0.15153 -0.133422 0 3.249144 0
185
+ N N151 1 0.40286834 0.96417744 0.10616753 1 -0.529951 0 -0.159693 -0.152081 0 3.156908 0
186
+ N N152 1 0.40326396 0.89474655 0.03856889 1 -0.535806 0 -0.15937 -0.151068 0 3.155326 0
187
+ N N153 1 0.44278191 0.92014780 0.01339929 1 -0.562384 0 -0.152394 -0.133793 0 3.249394 0
188
+ N N154 1 0.44233652 0.98912580 0.08050951 1 -0.563061 0 -0.15217 -0.133258 0 3.247602 0
189
+ N N155 1 0.89360567 0.96342826 0.59609183 1 -0.554563 0 -0.160112 -0.151822 0 3.154777 0
190
+ N N156 1 0.96328809 0.89520166 0.59709273 1 -0.538404 0 -0.159332 -0.151719 0 3.157924 0
191
+ N N157 1 0.98835582 0.92058170 0.55772382 1 -0.572131 0 -0.151493 -0.132564 0 3.250768 0
192
+ N N158 1 0.91920711 0.98839787 0.55674211 1 -0.548025 0 -0.152199 -0.133289 0 3.247554 0
193
+ N N159 1 0.03679224 0.89408367 0.40599890 1 -0.516194 0 -0.159226 -0.151056 0 3.156709 0
194
+ N N160 1 0.10631207 0.96223044 0.40581037 1 -0.550651 0 -0.159103 -0.150884 0 3.155227 0
195
+ N N161 1 0.08094946 0.98749766 0.44508130 1 -0.550704 0 -0.152031 -0.133528 0 3.247484 0
196
+ N N162 1 0.01195639 0.91975102 0.44529454 1 -0.55417 0 -0.152044 -0.133623 0 3.24988 0
197
+ N N163 1 0.03588999 0.10654485 0.59593521 1 -0.532009 0 -0.160055 -0.151914 0 3.155951 0
198
+ N N164 1 0.10527132 0.03802449 0.59696151 1 -0.547476 0 -0.15936 -0.150907 0 3.155193 0
199
+ N N165 1 0.08016684 0.01274197 0.55758971 1 -0.558335 0 -0.151898 -0.133224 0 3.247774 0
200
+ N N166 1 0.01128319 0.08081997 0.55654007 1 -0.560138 0 -0.152104 -0.133187 0 3.247254 0
201
+ N N167 1 0.96364797 0.10560349 0.40425398 1 -0.549237 0 -0.159421 -0.1509 0 3.15673 0
202
+ N N168 1 0.89443256 0.03712529 0.40434492 1 -0.547681 0 -0.159424 -0.150793 0 3.155669 0
203
+ N N169 1 0.91977345 0.01218743 0.44393830 1 -0.547738 0 -0.151976 -0.133686 0 3.24738 0
204
+ N N170 1 0.98848938 0.08022232 0.44385732 1 -0.558156 0 -0.152151 -0.133979 0 3.248835 0
qmof_database/relaxed_structures/qmof-20ecd02.cif ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH12C10(SN3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.88957883
5
+ _cell_length_b 10.03739720
6
+ _cell_length_c 10.03739058
7
+ _cell_angle_alpha 92.76908789
8
+ _cell_angle_beta 89.99959350
9
+ _cell_angle_gamma 90.00040667
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH12C10(SN3)2
12
+ _chemical_formula_sum 'Cd2 H24 C20 S4 N12'
13
+ _cell_volume 693.30958841
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 0.43903629 0.15156654 0.84843281 1 0 1.04477 0 1.815054 0 0 0.857065 0 2.27228 0 0 0.902057 0 2.233648 0 0 0.775237 0.826488 0 2.298522 0
49
+ Cd Cd1 1 0.93903341 0.84842878 0.15157200 1 0 1.04477 0 1.815054 0 0 0.857064 0 2.272281 0 0 0.902064 0 2.233624 0 0 0.775248 0.826477 0 2.298528 0
50
+ H H2 1 0.80511636 0.52924756 0.17234164 1 0 0.113257 0 0.97901 0 0 0.119731 0 1.045873 0 0 0.122215 0 1.045127 0 0 0.114147 0.117961 0 1.046353 0
51
+ H H3 1 0.30511403 0.47075818 0.82765144 1 0 0.113328 0 0.979047 0 0 0.119841 0 1.045844 0 0 0.122317 0 1.045106 0 0 0.114185 0.118071 0 1.046328 0
52
+ H H4 1 0.30511404 0.17235007 0.52924508 1 0 0.113317 0 0.979049 0 0 0.11984 0 1.045844 0 0 0.122316 0 1.045107 0 0 0.114171 0.118071 0 1.046323 0
53
+ H H5 1 0.80512071 0.82765763 0.47075408 1 0 0.113255 0 0.979023 0 0 0.11972 0 1.045904 0 0 0.122215 0 1.045147 0 0 0.114132 0.117953 0 1.046383 0
54
+ H H6 1 0.81495104 0.36464601 0.94009269 1 0 0.090866 0 0.99955 0 0 0.095737 0 1.071039 0 0 0.097744 0 1.071004 0 0 0.100858 0.094007 0 1.07174 0
55
+ H H7 1 0.31495110 0.63535678 0.05990117 1 0 0.09083 0 0.999611 0 0 0.095698 0 1.071103 0 0 0.097704 0 1.07107 0 0 0.100844 0.093965 0 1.071806 0
56
+ H H8 1 0.31495109 0.94010049 0.36464506 1 0 0.090823 0 0.999566 0 0 0.095669 0 1.071092 0 0 0.097672 0 1.071065 0 0 0.100854 0.093938 0 1.071793 0
57
+ H H9 1 0.81495250 0.05990623 0.63535798 1 0 0.090874 0 0.999573 0 0 0.095758 0 1.071042 0 0 0.097765 0 1.071006 0 0 0.100852 0.094027 0 1.07174 0
58
+ H H10 1 0.12390725 0.31917861 0.07185541 1 0 0.11837 0 0.979314 0 0 0.134303 0 1.048358 0 0 0.135309 0 1.049961 0 0 0.089006 0.13328 0 1.047866 0
59
+ H H11 1 0.62390332 0.68082025 0.92814615 1 0 0.118362 0 0.979376 0 0 0.134286 0 1.048411 0 0 0.135293 0 1.050014 0 0 0.088965 0.133263 0 1.047919 0
60
+ H H12 1 0.62390478 0.07185367 0.31917964 1 0 0.118369 0 0.979382 0 0 0.134296 0 1.048411 0 0 0.135303 0 1.050014 0 0 0.088971 0.133273 0 1.047921 0
61
+ H H13 1 0.12390724 0.92814421 0.68081887 1 0 0.118378 0 0.97932 0 0 0.13431 0 1.048362 0 0 0.135317 0 1.049966 0 0 0.088995 0.133284 0 1.047873 0
62
+ H H14 1 0.18176631 0.33884641 0.24465909 1 0 0.12889 0 0.964089 0 0 0.144067 0 1.029253 0 0 0.146162 0 1.029046 0 0 0.091097 0.142328 0 1.029818 0
63
+ H H15 1 0.68176251 0.66115073 0.75534209 1 0 0.128919 0 0.964073 0 0 0.144061 0 1.029254 0 0 0.146154 0 1.029053 0 0 0.091086 0.142319 0 1.029827 0
64
+ H H16 1 0.68176252 0.24465763 0.33884907 1 0 0.128922 0 0.964073 0 0 0.144061 0 1.029258 0 0 0.146155 0 1.029054 0 0 0.091084 0.142321 0 1.029826 0
65
+ H H17 1 0.18176630 0.75533952 0.66115012 1 0 0.128905 0 0.964063 0 0 0.144065 0 1.029236 0 0 0.146159 0 1.029032 0 0 0.091083 0.142321 0 1.029811 0
66
+ H H18 1 0.22882836 0.18448729 0.15439119 1 0 0.137527 0 0.956898 0 0 0.155301 0 1.019077 0 0 0.156378 0 1.020586 0 0 0.096751 0.154367 0 1.01844 0
67
+ H H19 1 0.72882812 0.81551206 0.84560988 1 0 0.13756 0 0.956852 0 0 0.155333 0 1.019013 0 0 0.156408 0 1.020525 0 0 0.096751 0.154402 0 1.018373 0
68
+ H H20 1 0.72882959 0.15439021 0.18448890 1 0 0.137566 0 0.956867 0 0 0.155348 0 1.019006 0 0 0.156424 0 1.020517 0 0 0.096758 0.154416 0 1.018367 0
69
+ H H21 1 0.22882835 0.84560814 0.81551212 1 0 0.137541 0 0.956859 0 0 0.155317 0 1.019026 0 0 0.156394 0 1.020535 0 0 0.096744 0.154387 0 1.018381 0
70
+ H H22 1 0.47236518 0.47996289 0.27687310 1 0 0.275344 0 0.948214 0 0 0.252702 0 1.024551 0 0 0.260041 0 1.019622 0 0 0.287864 0.247855 0 1.027479 0
71
+ H H23 1 0.97236316 0.52003861 0.72312391 1 0 0.275351 0 0.948236 0 0 0.252645 0 1.024649 0 0 0.259974 0 1.019729 0 0 0.287842 0.247797 0 1.027579 0
72
+ H H24 1 0.97236172 0.27687720 0.47996196 1 0 0.275445 0 0.948102 0 0 0.252716 0 1.024546 0 0 0.260051 0 1.019621 0 0 0.287863 0.247866 0 1.027475 0
73
+ H H25 1 0.47236663 0.72312729 0.52003522 1 0 0.275352 0 0.948217 0 0 0.25271 0 1.024564 0 0 0.260048 0 1.019635 0 0 0.287876 0.247864 0 1.027492 0
74
+ C C26 1 0.47513782 0.91462456 0.08537466 1 0 0.303755 0 3.976388 0 0 0.285447 0 4.276428 0 0 0.306038 0 4.289513 0 0 0.156 0.271525 0 4.267216 0
75
+ C C27 1 0.97513369 0.08536592 0.91463270 1 0 0.30358 0 3.976349 0 0 0.285271 0 4.276397 0 0 0.305865 0 4.289484 0 0 0.155779 0.271352 0 4.267183 0
76
+ C C28 1 0.61948646 0.37174386 0.62825456 1 0 0.307787 0 4.013082 0 0 0.288711 0 4.314631 0 0 0.310599 0 4.327095 0 0 0.137568 0.273962 0 4.30537 0
77
+ C C29 1 0.11949338 0.62825400 0.37174497 1 0 0.307825 0 4.012797 0 0 0.288759 0 4.314348 0 0 0.310647 0 4.326814 0 0 0.137627 0.274002 0 4.305095 0
78
+ C C30 1 0.42500828 0.34202972 0.11495280 1 0 0.424839 0 3.702924 0 0 0.408723 0 3.957342 0 0 0.425404 0 3.971609 0 0 0.22163 0.397736 0 3.947454 0
79
+ C C31 1 0.92500455 0.65796955 0.88504731 1 0 0.424942 0 3.703012 0 0 0.408745 0 3.957506 0 0 0.425416 0 3.971777 0 0 0.221646 0.397759 0 3.947615 0
80
+ C C32 1 0.92500457 0.11495354 0.34203105 1 0 0.424909 0 3.703035 0 0 0.408722 0 3.957531 0 0 0.425397 0 3.971806 0 0 0.221619 0.397731 0 3.947648 0
81
+ C C33 1 0.42500972 0.88504772 0.65796917 1 0 0.42494 0 3.702787 0 0 0.408753 0 3.957312 0 0 0.425432 0 3.97158 0 0 0.221646 0.39777 0 3.947419 0
82
+ C C34 1 0.70021431 0.45921219 0.12909988 1 0 -0.012694 0 3.688449 0 0 -0.050089 0 3.951038 0 0 -0.048322 0 3.969316 0 0 -0.007007 -0.051083 0 3.939191 0
83
+ C C35 1 0.20021516 0.54079007 0.87089253 1 0 -0.012806 0 3.688461 0 0 -0.050214 0 3.95104 0 0 -0.048454 0 3.96932 0 0 -0.006986 -0.051216 0 3.9392 0
84
+ C C36 1 0.20021372 0.12910671 0.45921008 1 0 -0.012797 0 3.688538 0 0 -0.050196 0 3.951115 0 0 -0.048431 0 3.9694 0 0 -0.006966 -0.051195 0 3.939272 0
85
+ C C37 1 0.70021721 0.87089850 0.54078945 1 0 -0.012705 0 3.688412 0 0 -0.050066 0 3.951007 0 0 -0.048314 0 3.969281 0 0 -0.006948 -0.051072 0 3.939169 0
86
+ C C38 1 0.70300130 0.37735912 0.01551969 1 0 -0.000378 0 3.752544 0 0 -0.03171 0 4.014871 0 0 -0.029839 0 4.036099 0 0 -0.013061 -0.033018 0 4.000856 0
87
+ C C39 1 0.20300181 0.62264314 0.98447668 1 0 -0.000284 0 3.752486 0 0 -0.031609 0 4.014796 0 0 -0.029738 0 4.036029 0 0 -0.013051 -0.03291 0 4.000778 0
88
+ C C40 1 0.20300038 0.01552586 0.37735845 1 0 -0.000308 0 3.752575 0 0 -0.031626 0 4.014917 0 0 -0.029754 0 4.03615 0 0 -0.013099 -0.032938 0 4.000906 0
89
+ C C41 1 0.70300419 0.98447936 0.62264307 1 0 -0.00036 0 3.752493 0 0 -0.031698 0 4.014775 0 0 -0.02983 0 4.036011 0 0 -0.013071 -0.033001 0 4.000755 0
90
+ C C42 1 0.22893491 0.29341742 0.14871182 1 0 -0.406966 0 3.702028 0 0 -0.483292 0 3.933754 0 0 -0.48793 0 3.94037 0 0 -0.244267 -0.479861 0 3.929679 0
91
+ C C43 1 0.72893059 0.70657892 0.85129208 1 0 -0.407075 0 3.70203 0 0 -0.483303 0 3.933724 0 0 -0.487946 0 3.94035 0 0 -0.244213 -0.479875 0 3.929652 0
92
+ C C44 1 0.72892915 0.14870804 0.29342160 1 0 -0.407089 0 3.702035 0 0 -0.483314 0 3.933726 0 0 -0.487954 0 3.940348 0 0 -0.244213 -0.479886 0 3.929657 0
93
+ C C45 1 0.22893635 0.85128932 0.70657937 1 0 -0.407035 0 3.701925 0 0 -0.483313 0 3.93366 0 0 -0.487954 0 3.94028 0 0 -0.244222 -0.479881 0 3.929586 0
94
+ S S46 1 0.56089669 0.80947057 0.19052898 1 0 -0.340087 0 2.185724 0 0 -0.302248 0 2.525569 0 0 -0.317552 0 2.515728 0 0 -0.121983 -0.291784 0 2.53337 0
95
+ S S47 1 0.06090472 0.19051898 0.80947936 1 0 -0.33991 0 2.185696 0 0 -0.302054 0 2.525513 0 0 -0.317362 0 2.51567 0 0 -0.121894 -0.291608 0 2.533342 0
96
+ S S48 1 0.77360126 0.45682923 0.54317005 1 0 -0.367385 0 2.10551 0 0 -0.344196 0 2.408546 0 0 -0.358637 0 2.402946 0 0 -0.147328 -0.333243 0 2.410045 0
97
+ S S49 1 0.27360642 0.54317035 0.45682783 1 0 -0.367303 0 2.105442 0 0 -0.344162 0 2.40848 0 0 -0.358603 0 2.402881 0 0 -0.147325 -0.333206 0 2.40998 0
98
+ N N50 1 0.40912440 0.98963620 0.01036261 1 0 -0.521631 0 2.835178 0 0 -0.467293 0 3.111091 0 0 -0.486641 0 3.118687 0 0 -0.374229 -0.453694 0 3.105985 0
99
+ N N51 1 0.90911291 0.01035597 0.98964317 1 0 -0.521615 0 2.835219 0 0 -0.46728 0 3.111157 0 0 -0.486632 0 3.118753 0 0 -0.374094 -0.453691 0 3.106069 0
100
+ N N52 1 0.50379081 0.31124208 0.68875691 1 0 -0.569202 0 2.845985 0 0 -0.509449 0 3.117218 0 0 -0.529609 0 3.122185 0 0 -0.400709 -0.495715 0 3.113224 0
101
+ N N53 1 0.00379898 0.68875624 0.31124322 1 0 -0.56931 0 2.845789 0 0 -0.509532 0 3.116987 0 0 -0.529696 0 3.121963 0 0 -0.400796 -0.495795 0 3.112995 0
102
+ N N54 1 0.53199776 0.30455234 0.00797609 1 0 -0.464231 0 3.220355 0 0 -0.381826 0 3.488303 0 0 -0.405925 0 3.506439 0 0 -0.367378 -0.365737 0 3.47597 0
103
+ N N55 1 0.03199460 0.69544811 0.99202202 1 0 -0.464293 0 3.220394 0 0 -0.381843 0 3.488342 0 0 -0.405945 0 3.506485 0 0 -0.367405 -0.365754 0 3.476005 0
104
+ N N56 1 0.03199607 0.00797877 0.30455318 1 0 -0.464258 0 3.220432 0 0 -0.381787 0 3.488352 0 0 -0.405887 0 3.506491 0 0 -0.367379 -0.365697 0 3.476019 0
105
+ N N57 1 0.53199775 0.99202266 0.69544896 1 0 -0.464354 0 3.220334 0 0 -0.381889 0 3.488278 0 0 -0.40599 0 3.506415 0 0 -0.367416 -0.365805 0 3.475946 0
106
+ N N58 1 0.52432650 0.43558390 0.18931844 1 0 -0.333836 0 3.472101 0 0 -0.267692 0 3.693771 0 0 -0.284397 0 3.708501 0 0 -0.38191 -0.256613 0 3.683975 0
107
+ N N59 1 0.02432386 0.56441752 0.81067876 1 0 -0.333849 0 3.472044 0 0 -0.26766 0 3.693821 0 0 -0.284311 0 3.708484 0 0 -0.381943 -0.256583 0 3.68403 0
108
+ N N60 1 0.02432387 0.18932222 0.43558465 1 0 -0.3339 0 3.471937 0 0 -0.267729 0 3.693795 0 0 -0.284397 0 3.708469 0 0 -0.381935 -0.256647 0 3.684002 0
109
+ N N61 1 0.52432794 0.81068118 0.56441564 1 0 -0.333807 0 3.472011 0 0 -0.267706 0 3.693806 0 0 -0.284387 0 3.708496 0 0 -0.381951 -0.256628 0 3.684013 0
qmof_database/relaxed_structures/qmof-2131538.cif ADDED
@@ -0,0 +1,58 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH8C12(N2O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.11143151
5
+ _cell_length_b 7.75139004
6
+ _cell_length_c 8.20779707
7
+ _cell_angle_alpha 121.55929794
8
+ _cell_angle_beta 90.30836793
9
+ _cell_angle_gamma 98.36363088
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH8C12(N2O)2
12
+ _chemical_formula_sum 'Cu1 H8 C12 N4 O2'
13
+ _cell_volume 272.86997589
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_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 0.49999742 0.50000035 0.49999966 1 0.715785 0.675664 -0.659461 2.377332 -0.492
33
+ H H1 1 0.21229708 0.77628488 0.04852885 1 0.125527 0.119886 -0.000602 1.019349 0.0
34
+ H H2 1 0.78770830 0.22371864 0.95146949 1 0.125558 0.119914 -0.000601 1.019384 0.0
35
+ H H3 1 0.42611196 0.92289969 0.82579404 1 0.112044 0.14255 -0.000331 1.016561 0.0
36
+ H H4 1 0.57389032 0.07709919 0.17419962 1 0.11202 0.142459 -0.000331 1.016667 0.0
37
+ H H5 1 0.02153867 0.79654452 0.54303199 1 0.12882 0.130334 1.7e-05 0.982207 0.0
38
+ H H6 1 0.97845698 0.20345140 0.45696020 1 0.128816 0.130327 1.8e-05 0.982199 0.0
39
+ H H7 1 0.15175107 0.20125126 0.78583084 1 0.106308 0.131421 0.000313 1.008552 0.0
40
+ H H8 1 0.84825460 0.79874626 0.21417196 1 0.10633 0.131472 0.000313 1.008494 0.0
41
+ C C9 1 0.48243354 0.41023709 0.79343976 1 0.059732 0.245574 -0.011452 4.215463 -0.005
42
+ C C10 1 0.51757530 0.58977270 0.20656770 1 0.059707 0.245499 -0.011455 4.215313 -0.005
43
+ C C11 1 0.68337840 0.58088695 0.92132042 1 0.06893 0.011777 -0.012335 4.033671 -0.011
44
+ C C12 1 0.31662267 0.41910739 0.07867351 1 0.06896 0.011852 -0.012329 4.033535 -0.011
45
+ C C13 1 0.02495369 0.77667962 0.66425102 1 0.023244 0.012682 0.00243 3.999331 0.001
46
+ C C14 1 0.97504580 0.22331636 0.33574611 1 0.023255 0.012707 0.00243 3.99927 0.001
47
+ C C15 1 0.22919852 0.83894614 0.80900119 1 -0.116706 -0.231212 -0.002984 4.069144 -0.004
48
+ C C16 1 0.77080373 0.16105280 0.19099494 1 -0.116693 -0.231126 -0.002984 4.069165 -0.004
49
+ C C17 1 0.12560615 0.76743197 0.92296499 1 0.021905 -0.055435 -0.000177 3.907437 -0.001
50
+ C C18 1 0.87438129 0.23256263 0.07702892 1 0.021788 -0.055522 -0.000177 3.907403 -0.001
51
+ C C19 1 0.30232586 0.33446953 0.88094601 1 -0.116317 -0.278533 -0.013778 3.999148 -0.012
52
+ C C20 1 0.69767603 0.66553557 0.11905183 1 -0.116257 -0.27847 -0.013783 3.99907 -0.012
53
+ N N21 1 0.87251836 0.66745049 0.84678364 1 -0.12673 0.187205 -0.002817 3.723307 -0.003
54
+ N N22 1 0.12747834 0.33255036 0.15322309 1 -0.126674 0.187241 -0.002816 3.722924 -0.003
55
+ N N23 1 0.80936256 0.67369803 0.68794328 1 -0.276846 -0.231263 -0.041187 3.51292 -0.05
56
+ N N24 1 0.19064189 0.32630277 0.31206716 1 -0.276812 -0.231267 -0.041183 3.512816 -0.05
57
+ O O25 1 0.46238931 0.32199872 0.60533723 1 -0.367837 -0.522855 -0.087369 2.34049 -0.117
58
+ O O26 1 0.53761007 0.67800529 0.39467592 1 -0.367859 -0.522879 -0.087368 2.34047 -0.117
qmof_database/relaxed_structures/qmof-2aadb21.cif ADDED
@@ -0,0 +1,175 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Ho2CuH16C24(N2O5)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.04449694
5
+ _cell_length_b 12.14637896
6
+ _cell_length_c 21.58568720
7
+ _cell_angle_alpha 90.00060564
8
+ _cell_angle_beta 89.99940701
9
+ _cell_angle_gamma 92.57242171
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Ho2CuH16C24(N2O5)4
12
+ _chemical_formula_sum 'Ho4 Cu2 H32 C48 N16 O40'
13
+ _cell_volume 1583.19716733
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
+ Ho Ho0 1 0.01513668 0.56352487 0.84266487 1 2.177518 -7.6e-05 1.543569 2.044115 -9.2e-05 2.199865 0.0
35
+ Ho Ho1 1 0.48486965 0.93647140 0.34265992 1 2.177483 7.6e-05 1.543493 2.044015 9.2e-05 2.199972 0.0
36
+ Ho Ho2 1 0.98485290 0.43646218 0.15733824 1 2.177228 -7.6e-05 1.54353 2.044098 -9.2e-05 2.199974 0.0
37
+ Ho Ho3 1 0.51512864 0.06353290 0.65733764 1 2.177439 7.6e-05 1.543612 2.044028 9.2e-05 2.200133 0.0
38
+ Cu Cu4 1 0.50001039 0.99999778 0.00000040 1 1.090186 -0.571213 0.76692 0.772636 -0.754577 2.281537 -0.569
39
+ Cu Cu5 1 0.99999664 0.50001255 0.49999898 1 1.090237 0.571202 0.766859 0.772508 0.754571 2.281519 0.569
40
+ H H6 1 0.77991593 0.65082523 0.95527538 1 0.668624 -0.000308 0.307042 0.416492 -0.000345 0.90415 0.0
41
+ H H7 1 0.72006713 0.84917887 0.45526492 1 0.668897 0.000308 0.307008 0.416478 0.000345 0.904202 0.0
42
+ H H8 1 0.22007300 0.34917007 0.04472634 1 0.668569 -0.000308 0.306977 0.416415 -0.000345 0.904266 0.0
43
+ H H9 1 0.27992600 0.15082383 0.54473125 1 0.668697 0.000308 0.306994 0.416431 0.000345 0.904245 0.0
44
+ H H10 1 0.59901394 0.57993100 0.91265810 1 0.65068 -1.2e-05 0.317834 0.426792 -1e-05 0.879556 0.0
45
+ H H11 1 0.90100239 0.92006695 0.41265535 1 0.650549 1.2e-05 0.317768 0.426699 1e-05 0.879648 0.0
46
+ H H12 1 0.40097819 0.42006345 0.08734131 1 0.650733 -1.2e-05 0.317819 0.426748 -1e-05 0.879624 0.0
47
+ H H13 1 0.09901890 0.07992233 0.58734313 1 0.65063 1.2e-05 0.317772 0.426723 1e-05 0.879639 0.0
48
+ H H14 1 0.06026902 0.34835427 0.92190375 1 0.6662 3.4e-05 0.306263 0.426762 4.1e-05 0.884371 0.0
49
+ H H15 1 0.43972656 0.15164183 0.42189675 1 0.662469 -3.4e-05 0.306258 0.426881 -4.2e-05 0.884239 0.0
50
+ H H16 1 0.93973358 0.65163103 0.07809288 1 0.662825 3.4e-05 0.306291 0.426853 4.1e-05 0.884233 0.0
51
+ H H17 1 0.56025339 0.84837499 0.57809247 1 0.663138 -3.4e-05 0.30627 0.42684 -4.1e-05 0.884276 0.0
52
+ H H18 1 0.87371158 0.33899453 0.86977702 1 0.665737 2e-06 0.304594 0.418543 4e-06 0.909426 0.0
53
+ H H19 1 0.62630657 0.16101323 0.36977577 1 0.665617 -2e-06 0.304503 0.418472 -4e-06 0.909527 0.0
54
+ H H20 1 0.12628577 0.66098834 0.13021915 1 0.666031 1e-06 0.304611 0.41875 3e-06 0.909247 0.0
55
+ H H21 1 0.37370704 0.83900827 0.63022411 1 0.665938 -2e-06 0.304603 0.418657 -4e-06 0.909341 0.0
56
+ H H22 1 0.68351147 0.12331117 0.88641957 1 0.210725 -0.002347 0.131329 0.128092 -0.001173 1.015209 -0.002
57
+ H H23 1 0.81644739 0.37669117 0.38641869 1 0.211267 0.002345 0.131285 0.128208 0.001172 1.015209 0.002
58
+ H H24 1 0.31653627 0.87667790 0.11357520 1 0.210847 -0.002348 0.131215 0.127864 -0.001173 1.015132 -0.002
59
+ H H25 1 0.18350846 0.62333161 0.61358211 1 0.211049 0.002347 0.131273 0.127902 0.001173 1.015191 0.002
60
+ H H26 1 0.99599466 0.08150676 0.81371735 1 0.137787 -0.001193 0.125365 0.107972 -0.000657 0.981744 -0.001
61
+ H H27 1 0.50395175 0.41849477 0.31372040 1 0.13865 0.001192 0.125418 0.108022 0.000657 0.98169 0.001
62
+ H H28 1 0.00400314 0.91846621 0.18627186 1 0.138458 -0.001191 0.125353 0.107955 -0.000657 0.981887 -0.001
63
+ H H29 1 0.49601723 0.58152708 0.68627808 1 0.138816 0.001191 0.125306 0.107894 0.000657 0.981898 0.001
64
+ H H30 1 0.37364410 0.89427274 0.79417570 1 0.191028 -1e-06 0.120963 0.087695 1e-06 1.052437 0.0
65
+ H H31 1 0.12634321 0.60572555 0.29416909 1 0.191195 1e-06 0.120917 0.087737 -1e-06 1.052423 0.0
66
+ H H32 1 0.62635715 0.10571504 0.20582556 1 0.190913 -1e-06 0.121017 0.087804 1e-06 1.052603 0.0
67
+ H H33 1 0.87365428 0.39427216 0.70583356 1 0.1912 1e-06 0.120929 0.08772 -1e-06 1.052441 0.0
68
+ H H34 1 0.53252256 0.73207099 0.85014104 1 0.155474 4e-06 0.130062 0.105261 6e-06 1.028661 0.0
69
+ H H35 1 0.96748822 0.76795110 0.35012381 1 0.155891 -4e-06 0.130011 0.105344 -6e-06 1.028516 0.0
70
+ H H36 1 0.46752793 0.26792714 0.14986068 1 0.155232 4e-06 0.129974 0.105302 6e-06 1.028618 0.0
71
+ H H37 1 0.03250240 0.23205821 0.64987143 1 0.155806 -4e-06 0.129971 0.105297 -6e-06 1.028521 0.0
72
+ C C38 1 0.79502149 0.83397837 0.00944390 1 1.636877 -0.001323 0.213404 0.559562 -0.002717 4.218277 -0.001
73
+ C C39 1 0.70498730 0.66603458 0.50944121 1 1.636641 0.00132 0.213411 0.559365 0.002714 4.218024 0.001
74
+ C C40 1 0.20499914 0.16601916 0.99055458 1 1.636633 -0.001325 0.213464 0.559647 -0.002717 4.218193 -0.001
75
+ C C41 1 0.29499996 0.33398795 0.49056005 1 1.636222 0.00132 0.213401 0.559576 0.002713 4.217997 0.001
76
+ C C42 1 0.86204238 0.89862973 0.95210389 1 0.478449 4.6e-05 0.113788 0.024978 -0.000311 3.92687 0.0
77
+ C C43 1 0.63793441 0.60137871 0.45210861 1 0.47839 -4.6e-05 0.113683 0.024939 0.000311 3.926636 0.0
78
+ C C44 1 0.13795341 0.10135397 0.04789089 1 0.476135 3.5e-05 0.113619 0.02483 -0.000313 3.927337 0.0
79
+ C C45 1 0.36204459 0.39864388 0.54789034 1 0.475939 -3.5e-05 0.113661 0.024834 0.000312 3.927438 0.0
80
+ C C46 1 0.78479307 0.05257472 0.89319750 1 0.498065 0.001119 0.06285 0.061563 -0.00011 3.848633 0.001
81
+ C C47 1 0.71518636 0.44743039 0.39319605 1 0.497811 -0.001118 0.062839 0.061335 0.00011 3.848944 -0.001
82
+ C C48 1 0.21521975 0.94741298 0.10679820 1 0.497089 0.001117 0.063004 0.061714 -0.000109 3.848583 0.001
83
+ C C49 1 0.28480080 0.55259132 0.60680429 1 0.497196 -0.001118 0.062986 0.061815 0.00011 3.84885 -0.001
84
+ C C50 1 0.96046680 0.02907112 0.85382573 1 0.512433 -0.006028 0.068042 0.088149 -0.004215 3.896569 -0.005
85
+ C C51 1 0.53950933 0.47093867 0.35383046 1 0.511747 0.006028 0.068006 0.088052 0.004214 3.8967 0.005
86
+ C C52 1 0.03954743 0.97090090 0.14617229 1 0.512253 -0.006026 0.067943 0.088161 -0.004214 3.89665 -0.005
87
+ C C53 1 0.46046375 0.52908974 0.64617544 1 0.511508 0.006028 0.067979 0.088051 0.004214 3.89669 0.005
88
+ C C54 1 0.03971914 0.87849907 0.91279232 1 0.555433 -0.002911 0.133193 0.061236 -0.002096 3.938115 -0.002
89
+ C C55 1 0.46026269 0.62150835 0.41279625 1 0.554823 0.002909 0.133324 0.061492 0.002095 3.938151 0.002
90
+ C C56 1 0.96029288 0.12148203 0.08720385 1 0.555403 -0.002911 0.133316 0.061406 -0.002097 3.937443 -0.002
91
+ C C57 1 0.53969482 0.37851441 0.58720825 1 0.555673 0.002911 0.133343 0.061513 0.002096 3.937425 0.002
92
+ C C58 1 0.20435370 0.79085253 0.92495240 1 1.659576 -0.001406 0.228689 0.62017 -0.001074 4.221595 -0.001
93
+ C C59 1 0.29563213 0.70915501 0.42495830 1 1.659893 0.001406 0.228595 0.619807 0.001073 4.221892 0.001
94
+ C C60 1 0.79564880 0.20913194 0.07504515 1 1.658865 -0.001407 0.228968 0.620443 -0.001074 4.221499 -0.001
95
+ C C61 1 0.70434822 0.29086510 0.57504852 1 1.658927 0.001407 0.22878 0.620202 0.001075 4.221617 0.001
96
+ C C62 1 0.99290306 0.96544871 0.68499992 1 1.644836 -1e-06 0.247777 0.631268 -7e-06 4.144145 0.0
97
+ C C63 1 0.50707430 0.53455145 0.18499701 1 1.644651 1e-06 0.247793 0.631361 7e-06 4.143872 0.0
98
+ C C64 1 0.00709543 0.03455724 0.31499810 1 1.644761 -1e-06 0.247754 0.631321 -7e-06 4.143892 0.0
99
+ C C65 1 0.49291939 0.46544216 0.81500425 1 1.644959 1e-06 0.247816 0.631323 6e-06 4.14416 0.0
100
+ C C66 1 0.85641488 0.88541427 0.72482071 1 0.58886 3.1e-05 0.139472 0.070279 2.2e-05 3.901091 0.0
101
+ C C67 1 0.64357457 0.61458524 0.22481511 1 0.588573 -3.2e-05 0.139387 0.070286 -2.2e-05 3.900996 0.0
102
+ C C68 1 0.14358982 0.11458834 0.27517685 1 0.588118 3.1e-05 0.139497 0.07016 2.1e-05 3.90106 0.0
103
+ C C69 1 0.35642603 0.38541080 0.77518476 1 0.587587 -3.1e-05 0.139381 0.070185 -2.2e-05 3.901241 0.0
104
+ C C70 1 0.53623211 0.86457030 0.78229666 1 0.480237 5.3e-05 0.069229 0.088964 4.7e-05 3.869468 0.0
105
+ C C71 1 0.96375035 0.63542690 0.28228754 1 0.48022 -5.3e-05 0.069251 0.08887 -4.7e-05 3.869441 0.0
106
+ C C72 1 0.46378558 0.13541653 0.21770182 1 0.480093 5.3e-05 0.06914 0.08893 4.7e-05 3.869601 0.0
107
+ C C73 1 0.03625170 0.36456748 0.71770908 1 0.480285 -5.3e-05 0.069129 0.088739 -4.7e-05 3.869525 0.0
108
+ C C74 1 0.62149858 0.77369478 0.81242456 1 0.498064 2e-06 0.069452 0.090711 5e-06 3.867256 0.0
109
+ C C75 1 0.87849697 0.72631467 0.31241300 1 0.497568 -2e-06 0.069547 0.090737 -5e-06 3.866878 0.0
110
+ C C76 1 0.37851649 0.22629785 0.18757902 1 0.498553 2e-06 0.069545 0.090634 5e-06 3.866802 0.0
111
+ C C77 1 0.12149761 0.27368637 0.68758224 1 0.497578 -2e-06 0.069646 0.090989 -5e-06 3.866852 0.0
112
+ C C78 1 0.92955256 0.78653705 0.74959639 1 0.497357 7.9e-05 0.131173 0.065787 6.2e-05 3.920491 0.0
113
+ C C79 1 0.57044191 0.71346517 0.24958893 1 0.497269 -7.9e-05 0.131186 0.065705 -6.2e-05 3.920375 0.0
114
+ C C80 1 0.07047227 0.21346788 0.25040302 1 0.498373 7.9e-05 0.131218 0.065872 6.2e-05 3.920817 0.0
115
+ C C81 1 0.42953710 0.28653021 0.75040863 1 0.498364 -7.8e-05 0.131227 0.065907 -6.2e-05 3.920441 0.0
116
+ C C82 1 0.12859291 0.72815566 0.72604597 1 1.631708 2.5e-05 0.222405 0.582746 2.3e-05 4.233844 0.0
117
+ C C83 1 0.37140687 0.77184053 0.22604372 1 1.631814 -2.5e-05 0.222626 0.583025 -2.2e-05 4.233823 0.0
118
+ C C84 1 0.87144912 0.27184088 0.27396039 1 1.632134 2.5e-05 0.22265 0.583116 2.2e-05 4.23346 0.0
119
+ C C85 1 0.62856988 0.22814991 0.77395616 1 1.63141 -2.5e-05 0.22239 0.582598 -2.2e-05 4.234071 0.0
120
+ N N86 1 0.73909577 0.98641597 0.94118840 1 -1.214856 -0.075507 -0.343934 -0.206042 -0.051901 3.693768 -0.065
121
+ N N87 1 0.76089291 0.51358639 0.44118787 1 -1.214521 0.075502 -0.343867 -0.205943 0.051899 3.693405 0.065
122
+ N N88 1 0.26090473 0.01357924 0.05880916 1 -1.212305 -0.075492 -0.343939 -0.20601 -0.051898 3.694351 -0.065
123
+ N N89 1 0.23910843 0.48642944 0.55881386 1 -1.211815 0.075503 -0.343933 -0.206052 0.051905 3.694408 0.065
124
+ N N90 1 0.08589500 0.94293942 0.86315228 1 -1.162083 0.002456 -0.284089 -0.229661 0.001714 3.299325 0.002
125
+ N N91 1 0.41409169 0.55707650 0.36315615 1 -1.162228 -0.002457 -0.28403 -0.229522 -0.001715 3.299509 -0.002
126
+ N N92 1 0.91411242 0.05703100 0.13684712 1 -1.161491 0.002457 -0.283995 -0.229656 0.001715 3.298595 0.002
127
+ N N93 1 0.58587653 0.44295278 0.63685299 1 -1.161874 -0.002457 -0.283959 -0.229494 -0.001715 3.298651 -0.002
128
+ N N94 1 0.65229988 0.91855612 0.73812410 1 -1.20774 4e-06 -0.332075 -0.294464 3e-06 3.472346 0.0
129
+ N N95 1 0.84767970 0.58143778 0.23811731 1 -1.208061 -4e-06 -0.332062 -0.294418 -3e-06 3.472566 0.0
130
+ N N96 1 0.34770838 0.08143491 0.26187392 1 -1.207832 4e-06 -0.332086 -0.294474 3e-06 3.472281 0.0
131
+ N N97 1 0.15232440 0.41855988 0.76187932 1 -1.207615 -4e-06 -0.332037 -0.294435 -3e-06 3.472611 0.0
132
+ N N98 1 0.81232243 0.73247605 0.79406313 1 -1.222072 2.7e-05 -0.331546 -0.313304 2.2e-05 3.479866 0.0
133
+ N N99 1 0.68766296 0.76752625 0.29405704 1 -1.221888 -2.7e-05 -0.331566 -0.313266 -2.2e-05 3.479707 0.0
134
+ N N100 1 0.18769139 0.26751989 0.20593859 1 -1.222171 2.7e-05 -0.331556 -0.313207 2.2e-05 3.479773 0.0
135
+ N N101 1 0.31231544 0.23246419 0.70594237 1 -1.221907 -2.7e-05 -0.331555 -0.313365 -2.2e-05 3.479676 0.0
136
+ O O102 1 0.67322028 0.88504291 0.04735049 1 -1.100228 -0.101039 -0.310225 -0.510119 -0.066482 2.268854 -0.09
137
+ O O103 1 0.82681802 0.61497761 0.54735246 1 -1.100269 0.101055 -0.310273 -0.510067 0.066492 2.268592 0.09
138
+ O O104 1 0.32681477 0.11496441 0.95265124 1 -1.100199 -0.101044 -0.310126 -0.510124 -0.066486 2.26899 -0.09
139
+ O O105 1 0.17315853 0.38503841 0.45265390 1 -1.099897 0.101075 -0.310104 -0.510095 0.066505 2.26878 0.09
140
+ O O106 1 0.86427144 0.73833098 0.01632678 1 -1.175024 -0.018602 -0.286029 -0.512118 -0.011971 2.174167 -0.016
141
+ O O107 1 0.63574920 0.76169469 0.51632301 1 -1.174827 0.018592 -0.286041 -0.51201 0.011964 2.173906 0.016
142
+ O O108 1 0.13575259 0.26166735 0.98367032 1 -1.174967 -0.018614 -0.286127 -0.512105 -0.011979 2.174103 -0.016
143
+ O O109 1 0.36424723 0.23833519 0.48366945 1 -1.174954 0.01861 -0.286037 -0.511975 0.011976 2.173797 0.016
144
+ O O110 1 0.36694050 0.81913508 0.95763014 1 -1.139732 -0.004318 -0.295406 -0.530849 -0.002788 2.208185 -0.005
145
+ O O111 1 0.13305826 0.68088209 0.45763961 1 -1.140017 0.00431 -0.295423 -0.530742 0.002783 2.20835 0.005
146
+ O O112 1 0.63307097 0.18085510 0.04236185 1 -1.139927 -0.004318 -0.295428 -0.530829 -0.002788 2.208339 -0.005
147
+ O O113 1 0.86693571 0.31914121 0.54237138 1 -1.139646 0.00431 -0.295409 -0.530796 0.002783 2.208309 0.005
148
+ O O114 1 0.17475746 0.69825101 0.89754921 1 -1.202136 -0.001552 -0.437166 -0.67878 -0.001023 2.363187 -0.001
149
+ O O115 1 0.32519927 0.80174756 0.39753952 1 -1.202337 0.00155 -0.437049 -0.678621 0.001022 2.363076 0.001
150
+ O O116 1 0.82523463 0.30172942 0.10245390 1 -1.201363 -0.001552 -0.437427 -0.679161 -0.001023 2.363168 -0.001
151
+ O O117 1 0.67477367 0.19826602 0.60246314 1 -1.201782 0.001551 -0.437289 -0.67902 0.001023 2.363182 0.001
152
+ O O118 1 0.88942262 0.01363597 0.64231209 1 -1.17594 5.6e-05 -0.354014 -0.614708 3.1e-05 2.268335 0.0
153
+ O O119 1 0.61055558 0.48636574 0.14230452 1 -1.175532 -5.5e-05 -0.353973 -0.614675 -3e-05 2.268186 0.0
154
+ O O120 1 0.11057336 0.98637660 0.35769195 1 -1.175813 5.6e-05 -0.353939 -0.614702 3.1e-05 2.268101 0.0
155
+ O O121 1 0.38943546 0.51361965 0.85769860 1 -1.175682 -5.5e-05 -0.35395 -0.614672 -3e-05 2.268258 0.0
156
+ O O122 1 0.19369811 0.98487440 0.69957731 1 -1.186914 -1.3e-05 -0.382181 -0.635081 -1.5e-05 2.316829 0.0
157
+ O O123 1 0.30627607 0.51512759 0.19958054 1 -1.186834 1.3e-05 -0.382158 -0.635206 1.5e-05 2.31678 0.0
158
+ O O124 1 0.80629952 0.01513816 0.30041839 1 -1.186958 -1.3e-05 -0.382151 -0.635045 -1.5e-05 2.316582 0.0
159
+ O O125 1 0.69371441 0.48486688 0.80042396 1 -1.186962 1.3e-05 -0.382221 -0.635166 1.5e-05 2.316796 0.0
160
+ O O126 1 0.21325746 0.75747497 0.67557180 1 -1.179239 0.00025 -0.291517 -0.519796 0.000178 2.230707 0.0
161
+ O O127 1 0.28674529 0.74252812 0.17556905 1 -1.179272 -0.00025 -0.291609 -0.519926 -0.000178 2.230602 0.0
162
+ O O128 1 0.78682524 0.24252951 0.32444012 1 -1.179398 0.00025 -0.291494 -0.519884 0.000178 2.230765 0.0
163
+ O O129 1 0.71321734 0.25745501 0.82443545 1 -1.179276 -0.00025 -0.291598 -0.519854 -0.000178 2.230596 0.0
164
+ O O130 1 0.18845586 0.64775690 0.75957270 1 -1.189653 5.8e-05 -0.40953 -0.687231 3.4e-05 2.366911 0.0
165
+ O O131 1 0.31154488 0.85223166 0.25957207 1 -1.189511 -5.8e-05 -0.409709 -0.687383 -3.5e-05 2.367108 0.0
166
+ O O132 1 0.81156087 0.35223572 0.24043875 1 -1.189883 5.8e-05 -0.409842 -0.68761 3.5e-05 2.366631 0.0
167
+ O O133 1 0.68844375 0.14776117 0.74042595 1 -1.189628 -5.8e-05 -0.409544 -0.687085 -3.5e-05 2.367249 0.0
168
+ O O134 1 0.75561786 0.60397645 0.91802049 1 -1.292506 -0.000963 -0.651892 -0.876036 -0.000616 2.096116 -0.001
169
+ O O135 1 0.74440034 0.89600717 0.41800284 1 -1.292448 0.000963 -0.651821 -0.876057 0.000616 2.096292 0.001
170
+ O O136 1 0.24438073 0.39600310 0.08198772 1 -1.292433 -0.000963 -0.651815 -0.875964 -0.000616 2.096342 -0.001
171
+ O O137 1 0.25560873 0.10399045 0.58199147 1 -1.292487 0.000963 -0.651791 -0.875967 0.000616 2.096402 0.001
172
+ O O138 1 0.98007297 0.39126850 0.89068232 1 -1.302801 5e-06 -0.660339 -0.885225 8e-06 2.028991 0.0
173
+ O O139 1 0.51994241 0.10873399 0.39067363 1 -1.298855 -5e-06 -0.660243 -0.885304 -8e-06 2.02891 0.0
174
+ O O140 1 0.01990649 0.60871697 0.10931755 1 -1.299601 5e-06 -0.660433 -0.885581 8e-06 2.028614 0.0
175
+ O O141 1 0.48007071 0.89128340 0.60931698 1 -1.299736 -5e-06 -0.660407 -0.885478 -8e-06 2.028747 0.0
qmof_database/relaxed_structures/qmof-32d32f9.cif ADDED
@@ -0,0 +1,241 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH23C22(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.00651803
5
+ _cell_length_b 12.19317746
6
+ _cell_length_c 18.69929485
7
+ _cell_angle_alpha 101.22612857
8
+ _cell_angle_beta 90.01035316
9
+ _cell_angle_gamma 116.85068279
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH23C22(NO2)2
12
+ _chemical_formula_sum 'Zn4 H92 C88 N8 O16'
13
+ _cell_volume 2184.96795820
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 0.14818845 0.06958729 0.93315486 1 1.311204 0 0.707431 0.906382 0 2.333286 0
35
+ Zn Zn1 1 0.07828907 0.93000794 0.56686390 1 1.307131 0 0.707114 0.905563 0 2.332537 0
36
+ Zn Zn2 1 0.85181561 0.93041087 0.06684321 1 1.311077 0 0.707405 0.90629 0 2.333477 0
37
+ Zn Zn3 1 0.92170645 0.06999493 0.43312996 1 1.307159 0 0.707174 0.905615 0 2.332382 0
38
+ H H4 1 0.39700762 0.19590831 0.80332464 1 0.087916 0 0.111643 0.170648 0 0.960613 0
39
+ H H5 1 0.20106734 0.80376396 0.69648355 1 0.091182 0 0.111595 0.170348 0 0.960436 0
40
+ H H6 1 0.60299516 0.80409455 0.19667617 1 0.087878 0 0.111644 0.170622 0 0.960592 0
41
+ H H7 1 0.79892145 0.19624360 0.30352000 1 0.090877 0 0.111585 0.170339 0 0.960486 0
42
+ H H8 1 0.55663426 0.27584136 0.85881224 1 0.050441 0 0.10129 0.142575 0 1.029123 0
43
+ H H9 1 0.28092328 0.72396700 0.64106503 1 0.065569 0 0.101434 0.142564 0 1.028952 0
44
+ H H10 1 0.44336718 0.72416244 0.14118708 1 0.050504 0 0.101263 0.142471 0 1.029086 0
45
+ H H11 1 0.71906496 0.27603585 0.35894166 1 0.06536 0 0.101362 0.142464 0 1.028969 0
46
+ H H12 1 0.40404060 0.26835654 0.89541989 1 0.07267 0 0.109039 0.159872 0 0.98516 0
47
+ H H13 1 0.13565576 0.73118405 0.60438126 1 0.09922 0 0.108812 0.159125 0 0.984258 0
48
+ H H14 1 0.59596353 0.73164539 0.10457919 1 0.073097 0 0.109026 0.159841 0 0.985152 0
49
+ H H15 1 0.86433292 0.26881787 0.39562317 1 0.099223 0 0.108809 0.159125 0 0.984228 0
50
+ H H16 1 0.13427292 0.82198523 0.97567266 1 0.135212 0 0.109507 0.140597 0 1.015756 0
51
+ H H17 1 0.31191949 0.17778724 0.52439691 1 0.146291 0 0.109463 0.140093 0 1.015366 0
52
+ H H18 1 0.86573252 0.17801387 0.02432660 1 0.135056 0 0.109538 0.140673 0 1.015745 0
53
+ H H19 1 0.68808336 0.82221939 0.47560544 1 0.146287 0 0.109477 0.14008 0 1.015409 0
54
+ H H20 1 0.21390160 0.66821666 0.99626203 1 0.066596 0 0.099628 0.096562 0 0.995362 0
55
+ H H21 1 0.54531439 0.33186812 0.50393292 1 0.045421 0 0.099627 0.096645 0 0.995922 0
56
+ H H22 1 0.78610795 0.33178339 0.00373307 1 0.06652 0 0.099639 0.096542 0 0.995437 0
57
+ H H23 1 0.45469162 0.66813757 0.49607253 1 0.045334 0 0.099606 0.096653 0 0.995907 0
58
+ H H24 1 0.44210711 0.69246256 0.96417986 1 0.047845 0 0.099905 0.09923 0 1.001337 0
59
+ H H25 1 0.74946757 0.30786994 0.53593591 1 0.042752 0 0.09979 0.098755 0 1.001818 0
60
+ H H26 1 0.55790385 0.30754031 0.03581667 1 0.04772 0 0.099887 0.099274 0 1.001353 0
61
+ H H27 1 0.25053744 0.69213010 0.46406828 1 0.042618 0 0.099757 0.09871 0 1.001822 0
62
+ H H28 1 0.59601096 0.86662414 0.90755102 1 0.069531 0 0.10232 0.113006 0 1.044542 0
63
+ H H29 1 0.72938363 0.13354880 0.59235153 1 0.087209 0 0.102562 0.11332 0 1.044351 0
64
+ H H30 1 0.40399872 0.13338344 0.09245092 1 0.069686 0 0.102269 0.112949 0 1.044439 0
65
+ H H31 1 0.27061037 0.86644558 0.40765248 1 0.087355 0 0.10256 0.113353 0 1.044389 0
66
+ H H32 1 0.70036089 0.05658300 0.87332346 1 0.097272 0 0.117918 0.108122 0 0.971675 0
67
+ H H33 1 0.64381424 0.94334810 0.62645678 1 0.092182 0 0.117711 0.107652 0 0.971653 0
68
+ H H34 1 0.29964826 0.94341987 0.12667468 1 0.09724 0 0.117886 0.108044 0 0.971748 0
69
+ H H35 1 0.35617430 0.05664629 0.37354562 1 0.092023 0 0.117715 0.107692 0 0.971542 0
70
+ H H36 1 0.69787549 0.19907763 0.87399817 1 0.065741 0 0.108049 0.07907 0 1.016608 0
71
+ H H37 1 0.49882616 0.80081539 0.62582981 1 0.069913 0 0.108303 0.079228 0 1.015689 0
72
+ H H38 1 0.30213372 0.80092901 0.12600151 1 0.065867 0 0.108083 0.079098 0 1.016564 0
73
+ H H39 1 0.50116152 0.19918087 0.37417443 1 0.069949 0 0.108291 0.079187 0 1.015738 0
74
+ H H40 1 0.57739354 0.11652657 0.74728410 1 0.011077 0 0.089349 0.081697 0 1.009645 0
75
+ H H41 1 0.46106321 0.88318022 0.75251444 1 0.015848 0 0.089729 0.081793 0 1.008749 0
76
+ H H42 1 0.42261019 0.88347818 0.25271588 1 0.011314 0 0.089329 0.081652 0 1.009658 0
77
+ H H43 1 0.53893604 0.11682829 0.24749136 1 0.015873 0 0.089735 0.081823 0 1.008736 0
78
+ H H44 1 0.73654890 0.11499891 0.75122813 1 0.01859 0 0.094732 0.098867 0 1.008195 0
79
+ H H45 1 0.62201345 0.88527423 0.74859000 1 0.0321 0 0.095183 0.099696 0 1.006882 0
80
+ H H46 1 0.26345291 0.88500019 0.24877005 1 0.01864 0 0.094729 0.098838 0 1.00821 0
81
+ H H47 1 0.37798203 0.11472675 0.25141378 1 0.032232 0 0.095179 0.099649 0 1.006982 0
82
+ H H48 1 0.96269316 0.89345831 0.78470659 1 0.124849 0 0.106766 0.117153 0 1.022329 0
83
+ H H49 1 0.06846425 0.10578695 0.71539377 1 0.122212 0 0.106808 0.116986 0 1.021832 0
84
+ H H50 1 0.03730552 0.10654361 0.21528982 1 0.124849 0 0.106745 0.117126 0 1.022363 0
85
+ H H51 1 0.93154662 0.89421028 0.28459562 1 0.122358 0 0.106805 0.116955 0 1.021834 0
86
+ H H52 1 0.60027759 0.63637195 0.64137006 1 0.088927 0 0.103763 0.102682 0 1.016462 0
87
+ H H53 1 0.96380162 0.36321904 0.85866199 1 0.088613 0 0.103744 0.102597 0 1.016081 0
88
+ H H54 1 0.39971924 0.36362809 0.35862932 1 0.088842 0 0.103703 0.102595 0 1.016411 0
89
+ H H55 1 0.03620638 0.63677063 0.14133982 1 0.088968 0 0.103739 0.102618 0 1.016224 0
90
+ H H56 1 0.60267262 0.65583250 0.87451140 1 0.058091 0 0.103422 0.105662 0 1.03523 0
91
+ H H57 1 0.94755368 0.34420492 0.62555589 1 0.062701 0 0.103125 0.105269 0 1.034957 0
92
+ H H58 1 0.39732966 0.34416753 0.12548798 1 0.05802 0 0.103435 0.10574 0 1.035173 0
93
+ H H59 1 0.05244406 0.65579512 0.37444616 1 0.062552 0 0.10313 0.105287 0 1.03494 0
94
+ H H60 1 0.37088800 0.55614888 0.85202624 1 0.030593 0 0.081691 0.111575 0 1.046086 0
95
+ H H61 1 0.81524647 0.44366458 0.64792207 1 0.02378 0 0.081728 0.111684 0 1.045647 0
96
+ H H62 1 0.62910849 0.44385775 0.14797344 1 0.030427 0 0.081753 0.111617 0 1.046189 0
97
+ H H63 1 0.18475116 0.55632981 0.35207659 1 0.023859 0 0.081745 0.111659 0 1.045656 0
98
+ H H64 1 0.44593094 0.45212302 0.84050866 1 -0.003804 0 0.08348 0.114358 0 1.017428 0
99
+ H H65 1 0.99440323 0.54776911 0.65966371 1 0.005453 0 0.083587 0.114859 0 1.018103 0
100
+ H H66 1 0.55406144 0.54788266 0.15949678 1 -0.003978 0 0.083485 0.114427 0 1.017465 0
101
+ H H67 1 0.00559578 0.45222622 0.34033720 1 0.005302 0 0.083555 0.114826 0 1.01811 0
102
+ H H68 1 0.27773045 0.39966974 0.80034200 1 0.041213 0 0.085568 0.125153 0 1.033939 0
103
+ H H69 1 0.87849893 0.60007813 0.69966001 1 0.036608 0 0.085829 0.125593 0 1.033273 0
104
+ H H70 1 0.72226332 0.60033689 0.19965982 1 0.041211 0 0.08556 0.125229 0 1.033888 0
105
+ H H71 1 0.12149642 0.39991531 0.30034173 1 0.036683 0 0.085838 0.125611 0 1.033228 0
106
+ H H72 1 0.23590450 0.49354761 0.70035164 1 0.028966 0 0.085126 0.122896 0 1.028917 0
107
+ H H73 1 0.74224215 0.50576426 0.79945651 1 0.057458 0 0.085409 0.123976 0 1.027429 0
108
+ H H74 1 0.76409559 0.50645714 0.29964887 1 0.02893 0 0.085141 0.122899 0 1.028887 0
109
+ H H75 1 0.25775313 0.49422541 0.20054208 1 0.057652 0 0.085424 0.124016 0 1.027548 0
110
+ H H76 1 0.37473074 0.59319355 0.65735400 1 0.000879 0 0.08083 0.104908 0 1.030435 0
111
+ H H77 1 0.78137671 0.40613624 0.84247498 1 0.001604 0 0.081199 0.105784 0 1.03035 0
112
+ H H78 1 0.62527389 0.40681120 0.34264705 1 0.000894 0 0.080824 0.104873 0 1.030449 0
113
+ H H79 1 0.21861817 0.59385626 0.15752451 1 0.00119 0 0.081204 0.105851 0 1.030319 0
114
+ H H80 1 0.34623674 0.65094599 0.74773978 1 0.017551 0 0.083672 0.112981 0 1.025253 0
115
+ H H81 1 0.69533070 0.34845346 0.75202300 1 0.030249 0 0.083621 0.11335 0 1.025915 0
116
+ H H82 1 0.65376699 0.34905876 0.25226073 1 0.017552 0 0.083642 0.112908 0 1.025327 0
117
+ H H83 1 0.30466781 0.65153904 0.24797702 1 0.030409 0 0.083646 0.113396 0 1.025867 0
118
+ H H84 1 0.32503978 0.33037170 0.67672975 1 0.048334 0 0.086702 0.12784 0 1.011384 0
119
+ H H85 1 0.99414339 0.66907530 0.82340999 1 0.041269 0 0.087152 0.128691 0 1.011096 0
120
+ H H86 1 0.67495163 0.66963022 0.32327468 1 0.048408 0 0.086738 0.127885 0 1.01135 0
121
+ H H87 1 0.00584284 0.33091626 0.17658991 1 0.040945 0 0.087204 0.12874 0 1.011015 0
122
+ H H88 1 0.49570815 0.37266311 0.70944678 1 0.014847 0 0.082756 0.114951 0 1.02163 0
123
+ H H89 1 0.12299444 0.62737924 0.79092355 1 0.037038 0 0.082929 0.115654 0 1.021671 0
124
+ H H90 1 0.50428222 0.62733127 0.29055776 1 0.014789 0 0.082782 0.114957 0 1.021626 0
125
+ H H91 1 0.87699872 0.37261891 0.20907986 1 0.036851 0 0.082867 0.115575 0 1.021603 0
126
+ H H92 1 0.46533711 0.43076037 0.63530382 1 0.010021 0 0.083252 0.113506 0 1.026837 0
127
+ H H93 1 0.03422657 0.56885438 0.86488702 1 0.04623 0 0.083025 0.113576 0 1.026945 0
128
+ H H94 1 0.53465641 0.56923307 0.36469954 1 0.009857 0 0.083286 0.113564 0 1.026695 0
129
+ H H95 1 0.96576427 0.43114094 0.13511497 1 0.046303 0 0.083022 0.113625 0 1.026967 0
130
+ C C96 1 0.44668954 0.21595816 0.85862074 1 -0.043203 0 -0.225297 -0.473371 0 3.943053 0
131
+ C C97 1 0.23073849 0.78370884 0.64119740 1 -0.074952 0 -0.22469 -0.471765 0 3.940493 0
132
+ C C98 1 0.55331507 0.78404471 0.14137953 1 -0.043597 0 -0.225263 -0.473199 0 3.942726 0
133
+ C C99 1 0.76924881 0.21629213 0.35880691 1 -0.074343 0 -0.224586 -0.471602 0 3.940357 0
134
+ C C100 1 0.41871733 0.09804272 0.88205458 1 1.026409 0 0.23707 0.373991 0 3.94436 0
135
+ C C101 1 0.32061096 0.90166722 0.61776163 1 0.98575 0 0.236362 0.373797 0 3.945577 0
136
+ C C102 1 0.58128912 0.90196202 0.11794594 1 1.02626 0 0.237069 0.374024 0 3.944275 0
137
+ C C103 1 0.67937812 0.09833187 0.38223869 1 0.986089 0 0.236247 0.373605 0 3.945433 0
138
+ C C104 1 0.31894663 0.92795982 0.92648943 1 0.348025 0 0.085488 0.148677 0 4.069564 0
139
+ C C105 1 0.39078602 0.07184181 0.57347218 1 0.358064 0 0.085603 0.147946 0 4.06927 0
140
+ C C106 1 0.68106446 0.07205058 0.07351448 1 0.348368 0 0.085553 0.148694 0 4.069411 0
141
+ C C107 1 0.60921313 0.92816105 0.42653076 1 0.357993 0 0.085671 0.147933 0 4.069275 0
142
+ C C108 1 0.23241851 0.83030970 0.95911577 1 -0.035549 0 -0.087763 -0.147667 0 3.934509 0
143
+ C C109 1 0.40178991 0.16951392 0.54091254 1 -0.004994 0 -0.08756 -0.145826 0 3.933449 0
144
+ C C110 1 0.76759238 0.16968940 0.04088242 1 -0.035911 0 -0.087818 -0.147786 0 3.934464 0
145
+ C C111 1 0.59820695 0.83048799 0.45909296 1 -0.004699 0 -0.087529 -0.145747 0 3.933537 0
146
+ C C112 1 0.27895055 0.74575482 0.97104999 1 -0.014992 0 -0.098896 -0.095107 0 4.041127 0
147
+ C C113 1 0.53286527 0.25424298 0.52903775 1 -0.048485 0 -0.098853 -0.09633 0 4.041916 0
148
+ C C114 1 0.72105631 0.25424711 0.02894856 1 -0.014465 0 -0.09884 -0.094938 0 4.04092 0
149
+ C C115 1 0.46713478 0.74575988 0.47096573 1 -0.048426 0 -0.09886 -0.096413 0 4.042073 0
150
+ C C116 1 0.40808149 0.75887906 0.95233950 1 -0.01548 0 -0.100334 -0.096557 0 4.046122 0
151
+ C C117 1 0.64901982 0.24126935 0.54770023 1 -0.015466 0 -0.100053 -0.094698 0 4.044689 0
152
+ C C118 1 0.59192813 0.24112475 0.04766036 1 -0.015798 0 -0.10035 -0.096703 0 4.046299 0
153
+ C C119 1 0.35098067 0.75873257 0.45230313 1 -0.015369 0 -0.09999 -0.094492 0 4.04457 0
154
+ C C120 1 0.49530210 0.85616251 0.92004887 1 -0.030052 0 -0.097435 -0.164045 0 4.008772 0
155
+ C C121 1 0.63904211 0.14391063 0.57987200 1 0.001097 0 -0.098387 -0.16676 0 4.009508 0
156
+ C C122 1 0.50471256 0.14384412 0.07995189 1 -0.030143 0 -0.097354 -0.163995 0 4.008825 0
157
+ C C123 1 0.36095475 0.85609129 0.42013296 1 0.0009 0 -0.098449 -0.167052 0 4.00954 0
158
+ C C124 1 0.44791815 0.93975740 0.90720036 1 0.354429 0 0.089654 0.081035 0 4.034375 0
159
+ C C125 1 0.50804240 0.06012632 0.59266125 1 0.311835 0 0.090851 0.084072 0 4.032135 0
160
+ C C126 1 0.55209480 0.06025488 0.09280325 1 0.354702 0 0.089643 0.081182 0 4.034415 0
161
+ C C127 1 0.49195678 0.93987842 0.40734568 1 0.311829 0 0.090893 0.084269 0 4.032208 0
162
+ C C128 1 0.64214087 0.09745378 0.85095765 1 0.317953 0 -0.050303 -0.050907 0 3.881283 0
163
+ C C129 1 0.54473196 0.90243725 0.64883960 1 0.304257 0 -0.050292 -0.049112 0 3.879788 0
164
+ C C130 1 0.35786926 0.90255286 0.14904149 1 0.317832 0 -0.050301 -0.050702 0 3.881189 0
165
+ C C131 1 0.45525756 0.09756090 0.35116221 1 0.304485 0 -0.05027 -0.049112 0 3.879731 0
166
+ C C132 1 0.63207460 0.07014882 0.76738695 1 0.022349 0 -0.165924 -0.16957 0 3.931535 0
167
+ C C133 1 0.56206802 0.92980307 0.73239385 1 -0.020911 0 -0.167122 -0.170916 0 3.931144 0
168
+ C C134 1 0.36792866 0.92985499 0.23261238 1 0.022161 0 -0.165893 -0.169492 0 3.931473 0
169
+ C C135 1 0.43792793 0.07019885 0.26760898 1 -0.021049 0 -0.167149 -0.170918 0 3.931342 0
170
+ C C136 1 0.85939746 0.84257649 0.91291348 1 1.564009 0 0.228889 0.615295 0 4.151698 0
171
+ C C137 1 0.01676457 0.15715387 0.58719924 1 1.551298 0 0.228153 0.613288 0 4.154864 0
172
+ C C138 1 0.14061774 0.15743486 0.08708092 1 1.564389 0 0.228866 0.615442 0 4.15188 0
173
+ C C139 1 0.98322315 0.84284429 0.41279295 1 1.551106 0 0.228112 0.613181 0 4.154945 0
174
+ C C140 1 0.78806005 0.78094946 0.83715154 1 -0.061874 0 -0.024281 -0.05385 0 4.012986 0
175
+ C C141 1 0.00709389 0.21873967 0.66295644 1 -0.019547 0 -0.023874 -0.052547 0 4.012939 0
176
+ C C142 1 0.21193813 0.21904964 0.16284451 1 -0.062152 0 -0.024227 -0.053823 0 4.012952 0
177
+ C C143 1 0.99289833 0.78125661 0.33703658 1 -0.019729 0 -0.02394 -0.052718 0 4.013356 0
178
+ C C144 1 0.85662481 0.82070730 0.77696538 1 -0.037096 0 -0.080065 -0.11566 0 3.936829 0
179
+ C C145 1 0.03542690 0.17868160 0.72312824 1 -0.081846 0 -0.079823 -0.116076 0 3.936514 0
180
+ C C146 1 0.14337333 0.17928992 0.22302776 1 -0.036682 0 -0.080108 -0.115759 0 3.936739 0
181
+ C C147 1 0.96457804 0.82131468 0.27686424 1 -0.077911 0 -0.079799 -0.115834 0 3.936403 0
182
+ C C148 1 0.78641678 0.76869115 0.70672207 1 -0.008469 0 -0.017918 -0.027863 0 3.994675 0
183
+ C C149 1 0.01730242 0.23074075 0.79334986 1 -0.003037 0 -0.018339 -0.027053 0 3.994428 0
184
+ C C150 1 0.21357958 0.23130795 0.29327612 1 -0.009031 0 -0.017788 -0.027687 0 3.994453 0
185
+ C C151 1 0.98271335 0.76925177 0.20664428 1 -0.006537 0 -0.018358 -0.027321 0 3.993794 0
186
+ C C152 1 0.85469964 0.81399562 0.64123711 1 1.528399 0 0.197148 0.56614 0 4.239679 0
187
+ C C153 1 0.04022240 0.18541368 0.85883840 1 1.543293 0 0.196132 0.565682 0 4.23952 0
188
+ C C154 1 0.14528585 0.18600537 0.35875330 1 1.528164 0 0.196931 0.56589 0 4.239374 0
189
+ C C155 1 0.95979971 0.81457696 0.14114802 1 1.545438 0 0.19617 0.565707 0 4.239555 0
190
+ C C156 1 0.65079434 0.67427314 0.69711617 1 -0.069206 0 -0.077049 -0.133951 0 3.926879 0
191
+ C C157 1 0.97647530 0.32535539 0.80293364 1 -0.048019 0 -0.076801 -0.134013 0 3.925069 0
192
+ C C158 1 0.34919925 0.32572408 0.30288178 1 -0.068493 0 -0.076989 -0.133773 0 3.926625 0
193
+ C C159 1 0.02353031 0.67462770 0.19706305 1 -0.049081 0 -0.076766 -0.133944 0 3.925026 0
194
+ C C160 1 0.58196063 0.62851778 0.75628516 1 -0.013041 0 -0.002268 0.058855 0 3.882135 0
195
+ C C161 1 0.95362696 0.37123969 0.74376603 1 -0.035378 0 -0.002248 0.059627 0 3.880359 0
196
+ C C162 1 0.41804077 0.37148414 0.24371499 1 -0.013671 0 -0.002201 0.058838 0 3.882207 0
197
+ C C163 1 0.04636886 0.62875469 0.25623798 1 -0.035174 0 -0.002339 0.059546 0 3.88052 0
198
+ C C164 1 0.65203157 0.68527319 0.82640996 1 -0.03148 0 -0.083607 -0.147375 0 3.9527 0
199
+ C C165 1 0.96713059 0.31460326 0.67367151 1 -0.025357 0 -0.083464 -0.147309 0 3.952228 0
200
+ C C166 1 0.34797801 0.31472874 0.17358912 1 -0.03133 0 -0.083657 -0.147513 0 3.952708 0
201
+ C C167 1 0.03286485 0.68539584 0.32632935 1 -0.024904 0 -0.083467 -0.147295 0 3.952338 0
202
+ C C168 1 0.43509619 0.52181745 0.74262855 1 0.084693 0 -0.01344 0.240239 0 3.80085 0
203
+ C C169 1 0.91341025 0.47785428 0.75738681 1 0.089141 0 -0.012492 0.239469 0 3.804574 0
204
+ C C170 1 0.56490108 0.47818164 0.25737231 1 0.084788 0 -0.013417 0.240458 0 3.800693 0
205
+ C C171 1 0.08658641 0.52213633 0.24261458 1 0.089376 0 -0.012467 0.23942 0 3.804631 0
206
+ C C172 1 0.37985783 0.48067545 0.81324654 1 -0.064937 0 -0.247744 -0.414037 0 3.893377 0
207
+ C C173 1 0.89962476 0.51911576 0.68678626 1 -0.0648 0 -0.248321 -0.414677 0 3.894644 0
208
+ C C174 1 0.62014001 0.51933024 0.18675410 1 -0.064582 0 -0.247808 -0.414314 0 3.893616 0
209
+ C C175 1 0.10037194 0.48087674 0.31321483 1 -0.06494 0 -0.248316 -0.414613 0 3.89471 0
210
+ C C176 1 0.34252522 0.56790552 0.71000826 1 -0.05601 0 -0.241547 -0.407313 0 3.880551 0
211
+ C C177 1 0.77457353 0.43148968 0.78982591 1 -0.105585 0 -0.242429 -0.409797 0 3.882142 0
212
+ C C178 1 0.65747669 0.43209922 0.28999226 1 -0.055964 0 -0.241529 -0.407227 0 3.880543 0
213
+ C C179 1 0.22542451 0.56850188 0.21017239 1 -0.105567 0 -0.242459 -0.409905 0 3.882176 0
214
+ C C180 1 0.43019274 0.40750375 0.68782619 1 -0.063193 0 -0.243564 -0.4123 0 3.886276 0
215
+ C C181 1 0.02246712 0.59218043 0.81236244 1 -0.11287 0 -0.244074 -0.413803 0 3.889414 0
216
+ C C182 1 0.56979995 0.59249345 0.31217710 1 -0.063116 0 -0.24368 -0.412486 0 3.886137 0
217
+ C C183 1 0.97752553 0.40781489 0.18764009 1 -0.112491 0 -0.244093 -0.413845 0 3.889278 0
218
+ N N184 1 0.30434992 0.02795207 0.90984391 1 -1.255456 0 -0.356296 -0.414167 0 3.47403 0
219
+ N N185 1 0.27622493 0.97174284 0.59007479 1 -1.24249 0 -0.356233 -0.413821 0 3.474589 0
220
+ N N186 1 0.69565875 0.97204986 0.09015785 1 -1.255787 0 -0.356344 -0.414176 0 3.47379 0
221
+ N N187 1 0.72376971 0.02826190 0.40992893 1 -1.242809 0 -0.356221 -0.413724 0 3.474489 0
222
+ N N188 1 0.50801377 0.04791476 0.87909961 1 -1.230351 0 -0.237337 -0.074057 0 3.675586 0
223
+ N N189 1 0.46008935 0.95191219 0.62070461 1 -1.205386 0 -0.238143 -0.077688 0 3.678053 0
224
+ N N190 1 0.49199591 0.95209281 0.12090287 1 -1.230053 0 -0.237415 -0.074433 0 3.67583 0
225
+ N N191 1 0.53989792 0.04808690 0.37930267 1 -1.205789 0 -0.23814 -0.077735 0 3.678049 0
226
+ O O192 1 0.98907270 0.90122467 0.92106405 1 -1.210559 0 -0.322002 -0.576176 0 2.439178 0
227
+ O O193 1 0.08761545 0.09837568 0.57906629 1 -1.19444 0 -0.32181 -0.575171 0 2.439227 0
228
+ O O194 1 0.01092959 0.09877537 0.07893372 1 -1.210426 0 -0.322025 -0.576236 0 2.438702 0
229
+ O O195 1 0.91237825 0.90162719 0.42092435 1 -1.194551 0 -0.321846 -0.575168 0 2.439341 0
230
+ O O196 1 0.78317730 0.83111718 0.96559087 1 -1.168437 0 -0.31419 -0.546515 0 2.337671 0
231
+ O O197 1 0.95228048 0.16887184 0.53450096 1 -1.165146 0 -0.313675 -0.545288 0 2.33845 0
232
+ O O198 1 0.21682461 0.16888757 0.03440858 1 -1.168627 0 -0.314159 -0.546571 0 2.338199 0
233
+ O O199 1 0.04770864 0.83112914 0.46549747 1 -1.164868 0 -0.313597 -0.545129 0 2.33833 0
234
+ O O200 1 0.98765387 0.86043052 0.64862901 1 -1.138644 0 -0.340007 -0.577627 0 2.325753 0
235
+ O O201 1 0.12682909 0.13913337 0.85149763 1 -1.160252 0 -0.339917 -0.577676 0 2.326581 0
236
+ O O202 1 0.01233802 0.13957235 0.35136324 1 -1.138802 0 -0.339906 -0.577478 0 2.325897 0
237
+ O O203 1 0.87319934 0.86085539 0.14848588 1 -1.162737 0 -0.339891 -0.57758 0 2.326802 0
238
+ O O204 1 0.78561428 0.80638923 0.58593237 1 -1.17571 0 -0.32883 -0.556478 0 2.109632 0
239
+ O O205 1 0.97867332 0.19296149 0.91409843 1 -1.180879 0 -0.327985 -0.556294 0 2.109924 0
240
+ O O206 1 0.21437605 0.19360326 0.41406926 1 -1.175508 0 -0.328831 -0.556529 0 2.108874 0
241
+ O O207 1 0.02135003 0.80702254 0.08589838 1 -1.180551 0 -0.327928 -0.556177 0 2.110158 0
qmof_database/relaxed_structures/qmof-34f7631.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH11C6NCl2O
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.60467467
5
+ _cell_length_b 10.02333982
6
+ _cell_length_c 14.85129142
7
+ _cell_angle_alpha 90.00055869
8
+ _cell_angle_beta 90.00023993
9
+ _cell_angle_gamma 108.29184007
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH11C6NCl2O
12
+ _chemical_formula_sum 'Cd4 H44 C24 N4 Cl8 O4'
13
+ _cell_volume 933.48949928
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 0.55771722 0.78290019 0.25057186 1 0 1.005214 0 1.948406 0 0 0.854285 0 2.410465 0 0 0.904024 0 2.362527 0 0 0.582986 0.818771 0 2.443158 0
49
+ Cd Cd1 1 0.94228541 0.21710179 0.75057199 1 0 1.005171 0 1.948436 0 0 0.854236 0 2.410481 0 0 0.903976 0 2.362543 0 0 0.58296 0.818722 0 2.443173 0
50
+ Cd Cd2 1 0.44228744 0.21710247 0.74943089 1 0 1.005154 0 1.948536 0 0 0.854212 0 2.410591 0 0 0.903952 0 2.362653 0 0 0.58298 0.818697 0 2.443284 0
51
+ Cd Cd3 1 0.05771522 0.78289878 0.24942807 1 0 1.005202 0 1.94845 0 0 0.854276 0 2.410506 0 0 0.904015 0 2.362568 0 0 0.582981 0.818762 0 2.443197 0
52
+ H H4 1 0.71265869 0.01402800 0.10703583 1 0 0.277704 0 0.935458 0 0 0.259783 0 1.004741 0 0 0.267306 0 0.999062 0 0 0.285318 0.254291 0 1.009348 0
53
+ H H5 1 0.78733627 0.98596716 0.60703534 1 0 0.277788 0 0.935426 0 0 0.25986 0 1.004684 0 0 0.267381 0 0.999004 0 0 0.285337 0.254365 0 1.009294 0
54
+ H H6 1 0.28732429 0.98596417 0.89296423 1 0 0.277768 0 0.935403 0 0 0.259855 0 1.004646 0 0 0.267375 0 0.998968 0 0 0.285362 0.254367 0 1.009247 0
55
+ H H7 1 0.21267747 0.01403865 0.39296472 1 0 0.27771 0 0.935491 0 0 0.259862 0 1.004656 0 0 0.267382 0 0.998977 0 0 0.285358 0.254373 0 1.009259 0
56
+ H H8 1 0.16872333 0.10311291 0.17711304 1 0 0.10237 0 0.946987 0 0 0.114156 0 1.010719 0 0 0.116301 0 1.010127 0 0 0.093304 0.112514 0 1.011337 0
57
+ H H9 1 0.33127295 0.89688597 0.67711339 1 0 0.102388 0 0.947011 0 0 0.11417 0 1.010749 0 0 0.116306 0 1.010154 0 0 0.093309 0.112526 0 1.011366 0
58
+ H H10 1 0.83126419 0.89688241 0.82289039 1 0 0.102306 0 0.947119 0 0 0.114097 0 1.01085 0 0 0.116246 0 1.01026 0 0 0.09329 0.112453 0 1.011467 0
59
+ H H11 1 0.66873776 0.10312299 0.32288869 1 0 0.102306 0 0.947152 0 0 0.114114 0 1.010829 0 0 0.116264 0 1.01024 0 0 0.093298 0.11247 0 1.011447 0
60
+ H H12 1 0.25894058 0.14959550 0.06553644 1 0 0.110096 0 0.942761 0 0 0.123759 0 1.004804 0 0 0.126299 0 1.003852 0 0 0.094433 0.121835 0 1.005692 0
61
+ H H13 1 0.24105769 0.85040029 0.56553632 1 0 0.110088 0 0.942798 0 0 0.123754 0 1.00483 0 0 0.126287 0 1.003874 0 0 0.094434 0.121828 0 1.005719 0
62
+ H H14 1 0.74103786 0.85039669 0.93446564 1 0 0.110051 0 0.942714 0 0 0.123727 0 1.00476 0 0 0.126268 0 1.003812 0 0 0.094399 0.121803 0 1.00565 0
63
+ H H15 1 0.75896462 0.14960761 0.43446575 1 0 0.110062 0 0.942677 0 0 0.123713 0 1.004731 0 0 0.126256 0 1.003783 0 0 0.09439 0.12179 0 1.005624 0
64
+ H H16 1 0.30158310 0.35298510 0.17966729 1 0 0.072703 0 0.953744 0 0 0.08963 0 1.017177 0 0 0.091008 0 1.017058 0 0 0.084591 0.088658 0 1.017491 0
65
+ H H17 1 0.19841222 0.64701488 0.67966845 1 0 0.072665 0 0.95374 0 0 0.089614 0 1.017173 0 0 0.090993 0 1.017052 0 0 0.084581 0.08864 0 1.01749 0
66
+ H H18 1 0.69840341 0.64701128 0.82033277 1 0 0.072736 0 0.953743 0 0 0.089675 0 1.017178 0 0 0.091056 0 1.017053 0 0 0.084604 0.088701 0 1.017494 0
67
+ H H19 1 0.80160706 0.35299302 0.32033363 1 0 0.072775 0 0.953678 0 0 0.089683 0 1.017165 0 0 0.091063 0 1.017038 0 0 0.084612 0.088709 0 1.017483 0
68
+ H H20 1 0.50884958 0.30377241 0.22953167 1 0 0.058347 0 0.949829 0 0 0.076796 0 1.013479 0 0 0.077552 0 1.01376 0 0 0.083733 0.076126 0 1.013403 0
69
+ H H21 1 0.99114662 0.69622919 0.72953099 1 0 0.058336 0 0.949847 0 0 0.076775 0 1.013533 0 0 0.07753 0 1.013818 0 0 0.08374 0.076108 0 1.013453 0
70
+ H H22 1 0.49113744 0.69622502 0.77046570 1 0 0.058382 0 0.949916 0 0 0.07684 0 1.013558 0 0 0.077598 0 1.013836 0 0 0.083751 0.076168 0 1.013478 0
71
+ H H23 1 0.00887165 0.30377661 0.27046839 1 0 0.058355 0 0.949884 0 0 0.076809 0 1.013551 0 0 0.077567 0 1.013828 0 0 0.08375 0.076136 0 1.013472 0
72
+ H H24 1 0.48741344 0.39267070 0.03290863 1 0 0.064572 0 0.943873 0 0 0.084489 0 1.004432 0 0 0.085015 0 1.005243 0 0 0.084624 0.084108 0 1.003908 0
73
+ H H25 1 0.01258322 0.60732554 0.53290853 1 0 0.064588 0 0.943846 0 0 0.084497 0 1.004401 0 0 0.085015 0 1.005223 0 0 0.084611 0.084116 0 1.003878 0
74
+ H H26 1 0.51256047 0.60731834 0.96708873 1 0 0.064534 0 0.944007 0 0 0.084498 0 1.00443 0 0 0.084984 0 1.00529 0 0 0.084631 0.084125 0 1.003897 0
75
+ H H27 1 0.98744513 0.39268865 0.46709221 1 0 0.064508 0 0.943919 0 0 0.084471 0 1.004413 0 0 0.084965 0 1.005259 0 0 0.084607 0.084085 0 1.003895 0
76
+ H H28 1 0.63448675 0.50183004 0.11918176 1 0 0.066957 0 0.956974 0 0 0.07829 0 1.031234 0 0 0.079156 0 1.031734 0 0 0.077613 0.077483 0 1.031372 0
77
+ H H29 1 0.86551297 0.49816533 0.61918023 1 0 0.066964 0 0.956956 0 0 0.078294 0 1.031211 0 0 0.079162 0 1.031707 0 0 0.077646 0.077487 0 1.031346 0
78
+ H H30 1 0.36549522 0.49816319 0.88081291 1 0 0.067027 0 0.956872 0 0 0.078273 0 1.031205 0 0 0.079143 0 1.031695 0 0 0.077578 0.077465 0 1.031344 0
79
+ H H31 1 0.13451439 0.50184045 0.38081714 1 0 0.067029 0 0.956907 0 0 0.078321 0 1.031205 0 0 0.07919 0 1.031696 0 0 0.077613 0.077513 0 1.031343 0
80
+ H H32 1 0.87105414 0.35092942 0.13239178 1 0 0.068702 0 0.950833 0 0 0.085973 0 1.014608 0 0 0.086734 0 1.015178 0 0 0.083778 0.08539 0 1.014176 0
81
+ H H33 1 0.62893726 0.64906095 0.63238811 1 0 0.068706 0 0.950802 0 0 0.08599 0 1.01455 0 0 0.086755 0 1.015119 0 0 0.083774 0.085403 0 1.014125 0
82
+ H H34 1 0.12892229 0.64906171 0.86760626 1 0 0.068639 0 0.95079 0 0 0.085935 0 1.014509 0 0 0.086701 0 1.015082 0 0 0.083757 0.085332 0 1.0141 0
83
+ H H35 1 0.37109060 0.35094589 0.36761599 1 0 0.068615 0 0.950888 0 0 0.08597 0 1.014543 0 0 0.08674 0 1.015113 0 0 0.083778 0.085375 0 1.014124 0
84
+ H H36 1 0.86771408 0.41644885 0.02239684 1 0 0.07971 0 0.948949 0 0 0.096982 0 1.009517 0 0 0.098156 0 1.009374 0 0 0.089085 0.095885 0 1.01016 0
85
+ H H37 1 0.63228336 0.58354371 0.52239343 1 0 0.079809 0 0.948924 0 0 0.09707 0 1.009476 0 0 0.098248 0 1.00933 0 0 0.089099 0.095973 0 1.010119 0
86
+ H H38 1 0.13226386 0.58354228 0.97760052 1 0 0.079872 0 0.948858 0 0 0.09709 0 1.009426 0 0 0.098273 0 1.009278 0 0 0.089115 0.095993 0 1.010065 0
87
+ H H39 1 0.36773542 0.41645999 0.47761135 1 0 0.07988 0 0.94878 0 0 0.097111 0 1.009363 0 0 0.098295 0 1.009214 0 0 0.089113 0.096014 0 1.010005 0
88
+ H H40 1 0.59303617 0.18646148 0.97845545 1 0 0.056379 0 0.952347 0 0 0.0672 0 1.028809 0 0 0.066905 0 1.029923 0 0 0.093079 0.067106 0 1.028259 0
89
+ H H41 1 0.90695654 0.81353101 0.47845414 1 0 0.056405 0 0.952319 0 0 0.067237 0 1.028777 0 0 0.066942 0 1.029892 0 0 0.093095 0.067144 0 1.028228 0
90
+ H H42 1 0.40695136 0.81352753 0.02154191 1 0 0.056443 0 0.952322 0 0 0.067279 0 1.028777 0 0 0.066985 0 1.029889 0 0 0.093122 0.067185 0 1.028227 0
91
+ H H43 1 0.09304963 0.18647480 0.52154389 1 0 0.056409 0 0.952341 0 0 0.067256 0 1.028789 0 0 0.066962 0 1.0299 0 0 0.093108 0.067162 0 1.02824 0
92
+ H H44 1 0.85133095 0.17932557 0.00220656 1 0 0.069537 0 0.939365 0 0 0.085944 0 1.001271 0 0 0.086646 0 1.00097 0 0 0.097674 0.085023 0 1.00201 0
93
+ H H45 1 0.64866158 0.82066663 0.50220675 1 0 0.069587 0 0.939448 0 0 0.085991 0 1.00134 0 0 0.086693 0 1.001038 0 0 0.09769 0.085071 0 1.002077 0
94
+ H H46 1 0.14865203 0.82066661 0.99779417 1 0 0.069555 0 0.939443 0 0 0.085951 0 1.001364 0 0 0.086655 0 1.001059 0 0 0.097659 0.08503 0 1.002102 0
95
+ H H47 1 0.35134863 0.17933497 0.49779735 1 0 0.069537 0 0.939403 0 0 0.085934 0 1.001334 0 0 0.086636 0 1.001032 0 0 0.097629 0.085014 0 1.002073 0
96
+ C C48 1 0.44845795 0.05683315 0.14513612 1 0 0.620984 0 3.72101 0 0 0.575328 0 4.003526 0 0 0.606313 0 4.002846 0 0 0.250984 0.553976 0 4.003561 0
97
+ C C49 1 0.05154077 0.94316514 0.64513492 1 0 0.621092 0 3.721026 0 0 0.5754 0 4.0036 0 0 0.606378 0 4.002913 0 0 0.250931 0.554045 0 4.003642 0
98
+ C C50 1 0.55152150 0.94316113 0.85486326 1 0 0.621152 0 3.720857 0 0 0.575402 0 4.003523 0 0 0.606388 0 4.002849 0 0 0.250853 0.554047 0 4.003566 0
99
+ C C51 1 0.94847801 0.05684171 0.35486244 1 0 0.621019 0 3.72089 0 0 0.575247 0 4.003579 0 0 0.606235 0 4.002903 0 0 0.250809 0.553892 0 4.003624 0
100
+ C C52 1 0.31127596 0.15052316 0.13612901 1 0 -0.257816 0 3.65877 0 0 -0.289121 0 3.899784 0 0 -0.295385 0 3.90891 0 0 -0.164304 -0.2847 0 3.893583 0
101
+ C C53 1 0.18872209 0.84947391 0.63612879 1 0 -0.257874 0 3.658828 0 0 -0.289154 0 3.899871 0 0 -0.295375 0 3.908938 0 0 -0.164292 -0.284722 0 3.893659 0
102
+ C C54 1 0.68870903 0.84947637 0.86387307 1 0 -0.257747 0 3.658754 0 0 -0.289057 0 3.899814 0 0 -0.295338 0 3.90896 0 0 -0.164285 -0.28463 0 3.893603 0
103
+ C C55 1 0.81129467 0.15053189 0.36387127 1 0 -0.257717 0 3.658794 0 0 -0.288947 0 3.899764 0 0 -0.295235 0 3.908919 0 0 -0.16423 -0.28452 0 3.893553 0
104
+ C C56 1 0.42465924 0.30330572 0.16543279 1 0 -0.08228 0 3.662724 0 0 -0.122554 0 3.921353 0 0 -0.123124 0 3.935424 0 0 -0.164596 -0.121704 0 3.911467 0
105
+ C C57 1 0.07533329 0.69669190 0.66543271 1 0 -0.08212 0 3.662724 0 0 -0.122455 0 3.921411 0 0 -0.123036 0 3.935474 0 0 -0.164577 -0.121609 0 3.911518 0
106
+ C C58 1 0.57532776 0.69669486 0.83456525 1 0 -0.082285 0 3.662933 0 0 -0.122629 0 3.921523 0 0 -0.12318 0 3.935567 0 0 -0.164582 -0.121775 0 3.911629 0
107
+ C C59 1 0.92468246 0.30331180 0.33456803 1 0 -0.082286 0 3.663026 0 0 -0.122648 0 3.921721 0 0 -0.123204 0 3.935782 0 0 -0.164601 -0.121793 0 3.911825 0
108
+ C C60 1 0.57749443 0.39246292 0.09537130 1 0 -0.11108 0 3.686356 0 0 -0.149285 0 3.943914 0 0 -0.150393 0 3.959011 0 0 -0.173294 -0.14851 0 3.933613 0
109
+ C C61 1 0.92249931 0.60753309 0.59536991 1 0 -0.111127 0 3.686437 0 0 -0.149291 0 3.943954 0 0 -0.150395 0 3.959059 0 0 -0.173324 -0.148516 0 3.933648 0
110
+ C C62 1 0.42249461 0.60753241 0.90462270 1 0 -0.111176 0 3.686448 0 0 -0.149267 0 3.943804 0 0 -0.150351 0 3.958916 0 0 -0.1733 -0.148496 0 3.933487 0
111
+ C C63 1 0.07751493 0.39247377 0.40462611 1 0 -0.111112 0 3.686444 0 0 -0.149247 0 3.943872 0 0 -0.150334 0 3.958982 0 0 -0.173322 -0.14847 0 3.933562 0
112
+ C C64 1 0.76946406 0.34444861 0.07277530 1 0 -0.137436 0 3.680896 0 0 -0.176041 0 3.938765 0 0 -0.178178 0 3.952865 0 0 -0.171269 -0.174398 0 3.929056 0
113
+ C C65 1 0.73053128 0.65554487 0.57277321 1 0 -0.137585 0 3.680983 0 0 -0.176163 0 3.938794 0 0 -0.17831 0 3.952905 0 0 -0.171266 -0.174518 0 3.929087 0
114
+ C C66 1 0.23051438 0.65554042 0.92722207 1 0 -0.137537 0 3.680727 0 0 -0.176057 0 3.938398 0 0 -0.178213 0 3.952519 0 0 -0.17123 -0.1744 0 3.928689 0
115
+ C C67 1 0.26949204 0.34446197 0.42722954 1 0 -0.137558 0 3.680762 0 0 -0.17614 0 3.938553 0 0 -0.1783 0 3.952681 0 0 -0.171251 -0.174483 0 3.928841 0
116
+ C C68 1 0.71067180 0.19713849 0.03267657 1 0 0.058457 0 3.631906 0 0 -0.000711 0 3.896241 0 0 0.004448 0 3.908459 0 0 -0.066188 -0.003723 0 3.887889 0
117
+ C C69 1 0.78931827 0.80285427 0.53267622 1 0 0.058407 0 3.631936 0 0 -0.000783 0 3.89626 0 0 0.004378 0 3.90848 0 0 -0.066259 -0.003794 0 3.887909 0
118
+ C C70 1 0.28930766 0.80284949 0.96732282 1 0 0.058436 0 3.631781 0 0 -0.000801 0 3.896156 0 0 0.004364 0 3.908374 0 0 -0.066243 -0.003811 0 3.887797 0
119
+ C C71 1 0.21069446 0.19715259 0.46732586 1 0 0.058469 0 3.631772 0 0 -0.000777 0 3.89618 0 0 0.004384 0 3.908406 0 0 -0.066213 -0.003788 0 3.887825 0
120
+ N N72 1 0.62847461 0.08365575 0.09837949 1 0 -0.401507 0 3.2873 0 0 -0.337037 0 3.525736 0 0 -0.359176 0 3.535998 0 0 -0.410573 -0.322783 0 3.519243 0
121
+ N N73 1 0.87151968 0.91633821 0.59837937 1 0 -0.401717 0 3.287366 0 0 -0.337223 0 3.525837 0 0 -0.359363 0 3.536096 0 0 -0.410578 -0.322963 0 3.51936 0
122
+ N N74 1 0.37150887 0.91633748 0.90162056 1 0 -0.401702 0 3.287286 0 0 -0.337205 0 3.5258 0 0 -0.359339 0 3.536053 0 0 -0.410555 -0.322954 0 3.519315 0
123
+ N N75 1 0.12849052 0.08366655 0.40162068 1 0 -0.401579 0 3.28727 0 0 -0.337133 0 3.525762 0 0 -0.359266 0 3.536012 0 0 -0.410516 -0.322883 0 3.51928 0
124
+ Cl Cl76 1 0.22455356 0.61174500 0.17630742 1 0 -0.513396 0 1.027296 0 0 -0.443361 0 1.304679 0 0 -0.465888 0 1.285795 0 0 -0.252321 -0.426692 0 1.317591 0
125
+ Cl Cl77 1 0.27545380 0.38825805 0.67631241 1 0 -0.513356 0 1.027311 0 0 -0.443335 0 1.304739 0 0 -0.465863 0 1.285857 0 0 -0.252313 -0.426665 0 1.317649 0
126
+ Cl Cl78 1 0.77545060 0.38825661 0.82369466 1 0 -0.513363 0 1.027317 0 0 -0.443325 0 1.30472 0 0 -0.465854 0 1.285838 0 0 -0.252306 -0.426654 0 1.317628 0
127
+ Cl Cl79 1 0.72455439 0.61174566 0.32369034 1 0 -0.513369 0 1.027301 0 0 -0.443358 0 1.30472 0 0 -0.465886 0 1.285837 0 0 -0.252319 -0.426687 0 1.317631 0
128
+ Cl Cl80 1 0.82497971 0.81898028 0.11105169 1 0 -0.550295 0 0.978271 0 0 -0.489871 0 1.246144 0 0 -0.508296 0 1.223602 0 0 -0.2682 -0.476291 0 1.262178 0
129
+ Cl Cl81 1 0.67502289 0.18102125 0.61105446 1 0 -0.550308 0 0.978316 0 0 -0.489854 0 1.246158 0 0 -0.508279 0 1.223615 0 0 -0.268197 -0.476275 0 1.262189 0
130
+ Cl Cl82 1 0.17501336 0.18101714 0.88894769 1 0 -0.550307 0 0.97831 0 0 -0.489869 0 1.246173 0 0 -0.508295 0 1.223636 0 0 -0.268199 -0.476288 0 1.262205 0
131
+ Cl Cl83 1 0.32498681 0.81898561 0.38894694 1 0 -0.550322 0 0.978315 0 0 -0.489897 0 1.246153 0 0 -0.508322 0 1.223614 0 0 -0.268198 -0.476318 0 1.262186 0
132
+ O O84 1 0.39504501 0.95334913 0.20012414 1 0 -0.657903 0 2.141701 0 0 -0.584636 0 2.412853 0 0 -0.615425 0 2.402785 0 0 -0.330447 -0.562366 0 2.418763 0
133
+ O O85 1 0.10495522 0.04665122 0.70012253 1 0 -0.657875 0 2.141629 0 0 -0.584598 0 2.412797 0 0 -0.615389 0 2.402735 0 0 -0.33041 -0.56233 0 2.418714 0
134
+ O O86 1 0.60494704 0.04664934 0.79987727 1 0 -0.657976 0 2.141597 0 0 -0.584654 0 2.412775 0 0 -0.615443 0 2.402708 0 0 -0.330403 -0.562384 0 2.41869 0
135
+ O O87 1 0.89505448 0.95335249 0.29987686 1 0 -0.65794 0 2.141667 0 0 -0.584627 0 2.412871 0 0 -0.615415 0 2.402802 0 0 -0.330397 -0.562357 0 2.418786 0
qmof_database/relaxed_structures/qmof-3ec17f9.cif ADDED
@@ -0,0 +1,183 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H24C41O8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 16.50152955
5
+ _cell_length_b 16.67014949
6
+ _cell_length_c 28.83932021
7
+ _cell_angle_alpha 90.38557076
8
+ _cell_angle_beta 90.63578677
9
+ _cell_angle_gamma 90.71467027
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H24C41O8
12
+ _chemical_formula_sum 'Zn4 H48 C82 O16'
13
+ _cell_volume 7931.91305759
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 0.50056754 0.07655741 0.50059917 1 1.289341 0 0.730538 0.970391 0 2.088779 0
35
+ Zn Zn1 1 0.49942672 0.92344095 0.49940011 1 1.309362 0 0.730564 0.970425 0 2.088785 0
36
+ Zn Zn2 1 0.07732887 0.50175064 0.00120048 1 1.290021 0 0.730308 0.969941 0 2.089153 0
37
+ Zn Zn3 1 0.92266852 0.49825612 0.99880197 1 1.301245 0 0.730195 0.969849 0 2.089199 0
38
+ H H4 1 0.31615855 0.12993125 0.39779126 1 0.12047 0 0.108391 0.114199 0 0.992914 0
39
+ H H5 1 0.13021077 0.79520765 0.84242893 1 0.071253 0 0.106862 0.110223 0 0.987385 0
40
+ H H6 1 0.19796678 0.87195510 0.33918883 1 0.079558 0 0.108669 0.112472 0 0.984739 0
41
+ H H7 1 0.80202815 0.12804866 0.66080978 1 0.079345 0 0.108683 0.112466 0 0.984687 0
42
+ H H8 1 0.68659004 0.87416636 0.40005892 1 0.078925 0 0.107049 0.11524 0 0.995034 0
43
+ H H9 1 0.31379317 0.12584652 0.60018715 1 0.083695 0 0.107209 0.115501 0 0.995531 0
44
+ H H10 1 0.12950878 0.33005779 0.10882298 1 0.090821 0 0.104697 0.112945 0 1.022383 0
45
+ H H11 1 0.87052290 0.66966282 0.89099654 1 0.087694 0 0.104635 0.112938 0 1.022593 0
46
+ H H12 1 0.86264154 0.68990798 0.09517324 1 0.082851 0 0.108789 0.115099 0 0.992014 0
47
+ H H13 1 0.13735316 0.31012397 0.90480883 1 0.083302 0 0.108755 0.115012 0 0.992182 0
48
+ H H14 1 0.12281889 0.69497902 0.09813478 1 0.085168 0 0.108226 0.114301 0 0.992354 0
49
+ H H15 1 0.68384791 0.87007311 0.60219946 1 0.12047 0 0.108416 0.114274 0 0.992918 0
50
+ H H16 1 0.87717605 0.30497914 0.90189590 1 0.085353 0 0.108442 0.11442 0 0.992339 0
51
+ H H17 1 0.87004433 0.31792852 0.10074114 1 0.119879 0 0.106958 0.114825 0 0.994689 0
52
+ H H18 1 0.12994143 0.68233139 0.89942311 1 0.118544 0 0.106958 0.114992 0 0.994969 0
53
+ H H19 1 0.31179485 0.87238987 0.39720972 1 0.10295 0 0.108595 0.11468 0 0.991402 0
54
+ H H20 1 0.68819768 0.12761509 0.60279026 1 0.10201 0 0.108605 0.114758 0 0.991513 0
55
+ H H21 1 0.67787152 0.13096959 0.39593351 1 0.068215 0 0.104147 0.112072 0 1.023798 0
56
+ H H22 1 0.32172183 0.86897705 0.60380695 1 0.109976 0 0.104086 0.111991 0 1.023906 0
57
+ H H23 1 0.20247534 0.13067001 0.33969132 1 0.097365 0 0.107694 0.111076 0 0.986648 0
58
+ H H24 1 0.79754082 0.86933375 0.66029426 1 0.097362 0 0.107697 0.110901 0 0.986982 0
59
+ H H25 1 0.24005177 0.24388917 0.12041712 1 -0.01113 0 0.087931 0.114229 0 1.000433 0
60
+ H H26 1 0.79848022 0.87587659 0.34203876 1 0.079393 0 0.107523 0.11155 0 0.985617 0
61
+ H H27 1 0.23149536 0.31376393 0.16684720 1 -0.008479 0 0.086909 0.112696 0 1.001193 0
62
+ H H28 1 0.28315879 0.22229415 0.17546927 1 0.033636 0 0.089335 0.116376 0 0.998051 0
63
+ H H29 1 0.14785786 0.21102351 0.21117879 1 0.046165 0 0.096148 0.09314 0 0.967295 0
64
+ H H30 1 0.15550655 0.14332135 0.16518658 1 0.063244 0 0.097691 0.096302 0 0.964708 0
65
+ H H31 1 0.76873936 0.68574739 0.83283418 1 0.03765 0 0.087269 0.112851 0 1.002028 0
66
+ H H32 1 0.75983911 0.75560283 0.87924591 1 -0.00516 0 0.087829 0.113744 0 1.001616 0
67
+ H H33 1 0.71690492 0.77710252 0.82413630 1 0.047404 0 0.089503 0.116765 0 0.998607 0
68
+ H H34 1 0.84435729 0.85634881 0.83459243 1 0.068279 0 0.097924 0.096281 0 0.965251 0
69
+ H H35 1 0.85234250 0.78866177 0.78861468 1 0.040655 0 0.096207 0.092985 0 0.967924 0
70
+ H H36 1 0.69388958 0.23326448 0.33991335 1 0.044826 0 0.087113 0.112447 0 1.001331 0
71
+ H H37 1 0.20193073 0.12412670 0.65822515 1 0.075229 0 0.107504 0.11154 0 0.98551 0
72
+ H H38 1 0.76668653 0.24115311 0.38564428 1 0.006583 0 0.087559 0.113257 0 1.000803 0
73
+ H H39 1 0.78681901 0.28522351 0.33110557 1 0.043772 0 0.089508 0.116361 0 0.998173 0
74
+ H H40 1 0.86471979 0.15939739 0.33799106 1 0.016898 0 0.0977 0.096082 0 0.964814 0
75
+ H H41 1 0.79390760 0.15215557 0.29283677 1 0.027102 0 0.096604 0.093936 0 0.966215 0
76
+ H H42 1 0.23231027 0.75908850 0.61377464 1 -0.007931 0 0.087395 0.113199 0 1.00118 0
77
+ H H43 1 0.30525274 0.76628846 0.65946052 1 -0.000899 0 0.086984 0.112695 0 1.001295 0
78
+ H H44 1 0.21213202 0.71463653 0.66820440 1 -0.001254 0 0.089586 0.116627 0 0.998575 0
79
+ H H45 1 0.20576525 0.84744913 0.70684776 1 0.037779 0 0.096796 0.094191 0 0.966202 0
80
+ H H46 1 0.13473818 0.84082816 0.66177663 1 0.071927 0 0.097373 0.095598 0 0.965276 0
81
+ H H47 1 0.86035039 0.80432520 0.15168329 1 0.064232 0 0.10879 0.112219 0 0.984261 0
82
+ H H48 1 0.13964730 0.19570376 0.84830087 1 0.064684 0 0.108696 0.112056 0 0.984557 0
83
+ H H49 1 0.12171980 0.80944346 0.15464649 1 0.065157 0 0.108515 0.112511 0 0.985348 0
84
+ H H50 1 0.87827881 0.19051770 0.84538561 1 0.064442 0 0.108482 0.112464 0 0.985415 0
85
+ H H51 1 0.86976733 0.20507085 0.15774540 1 0.06768 0 0.106589 0.109943 0 0.987463 0
86
+ C C52 1 0.61311732 0.99893648 0.56355978 1 1.532443 0 0.220258 0.599193 0 4.159739 0
87
+ C C53 1 0.07356189 0.76693021 0.85308364 1 -0.032494 0 -0.083256 -0.122724 0 3.980569 0
88
+ C C54 1 0.92643839 0.29563173 0.11542176 1 -0.027497 0 -0.08629 -0.098297 0 4.007181 0
89
+ C C55 1 0.07356050 0.70450520 0.88466305 1 -0.028659 0 -0.08635 -0.098733 0 4.007276 0
90
+ C C56 1 0.22424171 0.92827952 0.35197900 1 -0.050862 0 -0.080963 -0.128723 0 3.948057 0
91
+ C C57 1 0.77575809 0.07172484 0.64801549 1 -0.050706 0 -0.080825 -0.128418 0 3.947977 0
92
+ C C58 1 0.28741848 0.92844618 0.38420072 1 -0.004287 0 -0.078827 -0.0838 0 3.982247 0
93
+ C C59 1 0.71257828 0.07155818 0.61579548 1 -0.00353 0 -0.078879 -0.084039 0 3.982642 0
94
+ C C60 1 0.76677421 0.07862331 0.35081508 1 -0.027566 0 0.002189 0.080219 0 3.895102 0
95
+ C C61 1 0.23296559 0.92131617 0.64903141 1 -0.001217 0 0.002367 0.080492 0 3.895522 0
96
+ C C62 1 0.70506756 0.07585780 0.38340052 1 -0.01013 0 -0.085031 -0.150201 0 3.943157 0
97
+ C C63 1 0.38687825 0.00106907 0.43643815 1 1.532705 0 0.220216 0.598872 0 4.160353 0
98
+ C C64 1 0.29469177 0.92409369 0.61645343 1 -0.025079 0 -0.084931 -0.150058 0 3.943766 0
99
+ C C65 1 0.99473221 0.00482467 0.24811650 1 0.326004 0 0.067351 0.319974 0 4.10139 0
100
+ C C66 1 0.00526391 0.99517669 0.75188384 1 0.325594 0 0.067451 0.320168 0 4.101386 0
101
+ C C67 1 0.61124366 0.00234845 0.43674120 1 1.533549 0 0.218872 0.598202 0 4.152806 0
102
+ C C68 1 0.38874561 0.99763791 0.56325661 1 1.532523 0 0.21896 0.598586 0 4.152797 0
103
+ C C69 1 0.19269334 0.00132658 0.33577211 1 0.11687 0 0.005929 0.148133 0 4.106948 0
104
+ C C70 1 0.80731254 0.99867898 0.66421860 1 0.117151 0 0.005829 0.147914 0 4.106947 0
105
+ C C71 1 0.32049236 0.00114503 0.40090503 1 -0.046264 0 -0.016841 -0.035812 0 3.969761 0
106
+ C C72 1 0.67950924 0.99885813 0.59909016 1 -0.046273 0 -0.016905 -0.035792 0 3.969591 0
107
+ C C73 1 0.80077675 0.00479501 0.33625151 1 0.032085 0 0.002464 0.0827 0 4.081617 0
108
+ C C74 1 0.91885990 0.71655554 0.10857119 1 -0.033473 0 -0.079678 -0.085948 0 3.984567 0
109
+ C C75 1 0.19922500 0.99517215 0.66375359 1 0.029035 0 0.002381 0.082809 0 4.082296 0
110
+ C C76 1 0.67634381 0.00286623 0.40124926 1 -0.000112 0 -0.018367 -0.027833 0 3.988417 0
111
+ C C77 1 0.32365021 0.99711293 0.59874994 1 -0.031106 0 -0.01871 -0.028578 0 3.988789 0
112
+ C C78 1 0.99989366 0.20428844 0.16529186 1 0.079121 0 0.002034 0.082527 0 4.082056 0
113
+ C C79 1 0.00010910 0.79571112 0.83470470 1 0.047225 0 0.002345 0.082648 0 4.082334 0
114
+ C C80 1 0.00019304 0.32986378 0.10158680 1 -0.038048 0 -0.019183 -0.030268 0 3.989359 0
115
+ C C81 1 0.99981679 0.67011838 0.89840073 1 -0.041783 0 -0.019309 -0.030522 0 3.988926 0
116
+ C C82 1 0.99095939 0.81410852 0.15695661 1 0.045504 0 0.006078 0.147342 0 4.103912 0
117
+ C C83 1 0.00903910 0.18588864 0.84304720 1 0.045149 0 0.006137 0.147201 0 4.103886 0
118
+ C C84 1 0.99282547 0.68562076 0.09351444 1 -0.078027 0 -0.016698 -0.035419 0 3.968468 0
119
+ C C85 1 0.08113705 0.28346322 0.89142229 1 -0.033435 0 -0.079807 -0.086126 0 3.984648 0
120
+ C C86 1 0.00716335 0.31437879 0.90649105 1 -0.078084 0 -0.016511 -0.035156 0 3.968488 0
121
+ C C87 1 0.06801546 0.00227131 0.27805077 1 -0.024476 0 -0.035395 -0.103968 0 3.951974 0
122
+ C C88 1 0.93198677 0.99773365 0.72194546 1 -0.02445 0 -0.035501 -0.104126 0 3.952087 0
123
+ C C89 1 0.99640166 0.07876037 0.22012463 1 -0.281177 0 -0.035338 -0.112166 0 3.948937 0
124
+ C C90 1 0.00358903 0.92124279 0.77987706 1 -0.280745 0 -0.035299 -0.112153 0 3.949044 0
125
+ C C91 1 0.22679404 0.07426755 0.35227763 1 -0.083556 0 -0.081662 -0.129919 0 3.950666 0
126
+ C C92 1 0.77321907 0.92573502 0.64771035 1 -0.083398 0 -0.081769 -0.12963 0 3.95107 0
127
+ C C93 1 0.92287287 0.00420399 0.27826434 1 0.039759 0 -0.035749 -0.112301 0 3.947029 0
128
+ C C94 1 0.07712804 0.99579317 0.72173879 1 0.034616 0 -0.035812 -0.11247 0 3.946958 0
129
+ C C95 1 0.99223928 0.93497794 0.21621026 1 0.226853 0 -0.036209 -0.106166 0 3.951339 0
130
+ C C96 1 0.06518143 0.78292835 0.14159468 1 -0.015449 0 -0.081444 -0.129932 0 3.94883 0
131
+ C C97 1 0.00775319 0.06502222 0.78379075 1 0.227057 0 -0.036233 -0.106075 0 3.951285 0
132
+ C C98 1 0.12624413 0.00163504 0.30416952 1 -0.238664 0 -0.037301 -0.094246 0 4.123412 0
133
+ C C99 1 0.87375994 0.99837111 0.69582292 1 -0.238454 0 -0.037198 -0.094181 0 4.123567 0
134
+ C C100 1 0.99075247 0.87914696 0.18891943 1 -0.51339 0 -0.036739 -0.091694 0 4.121042 0
135
+ C C101 1 0.00924118 0.12085140 0.81108401 1 -0.513545 0 -0.036759 -0.091775 0 4.121063 0
136
+ C C102 1 0.99815659 0.13775095 0.19562741 1 -0.001281 0 -0.033741 -0.0823 0 4.14763 0
137
+ C C103 1 0.00183047 0.86225281 0.80437288 1 -0.001541 0 -0.03387 -0.082405 0 4.147807 0
138
+ C C104 1 0.86585656 0.00439644 0.30456039 1 -0.300402 0 -0.032964 -0.080839 0 4.146027 0
139
+ C C105 1 0.13414666 0.99559172 0.69544515 1 -0.295487 0 -0.032878 -0.080761 0 4.146049 0
140
+ C C106 1 0.99410738 0.61743558 0.05977056 1 1.537548 0 0.22 0.598994 0 4.158888 0
141
+ C C107 1 0.93481620 0.21705021 0.85842361 1 -0.015087 0 -0.081392 -0.129831 0 3.948502 0
142
+ C C108 1 0.00589301 0.38256818 0.94023225 1 1.537621 0 0.219862 0.598969 0 4.158964 0
143
+ C C109 1 0.00084508 0.39447123 0.06605005 1 1.520982 0 0.219949 0.599912 0 4.151721 0
144
+ C C110 1 0.99916614 0.60552653 0.93394622 1 1.520862 0 0.220125 0.60064 0 4.150781 0
145
+ C C111 1 0.28990896 0.07394223 0.38452822 1 -0.030973 0 -0.079647 -0.084311 0 3.985321 0
146
+ C C112 1 0.71010049 0.92605853 0.61546354 1 -0.030885 0 -0.079564 -0.084506 0 3.985421 0
147
+ C C113 1 0.77138344 0.93154819 0.35389394 1 -0.012006 0 -0.08339 -0.123076 0 3.979071 0
148
+ C C114 1 0.22886747 0.06844125 0.64626308 1 -0.006913 0 -0.083164 -0.122714 0 3.978888 0
149
+ C C115 1 0.70951054 0.93044866 0.38608670 1 -0.008767 0 -0.086092 -0.099705 0 4.006535 0
150
+ C C116 1 0.29071988 0.06954858 0.61405981 1 -0.013274 0 -0.086076 -0.100011 0 4.007132 0
151
+ C C117 1 0.07505982 0.23969682 0.15234866 1 -0.007151 0 0.002292 0.080178 0 3.894374 0
152
+ C C118 1 0.06585413 0.71940607 0.11023041 1 0.049011 0 -0.079315 -0.083618 0 3.983375 0
153
+ C C119 1 0.92496047 0.76014017 0.84754440 1 0.027912 0 0.001977 0.080191 0 3.894494 0
154
+ C C120 1 0.07338601 0.30197306 0.12034715 1 -0.016577 0 -0.084686 -0.149857 0 3.941765 0
155
+ C C121 1 0.92664023 0.69785434 0.87954106 1 -0.009566 0 -0.084741 -0.150022 0 3.94174 0
156
+ C C122 1 0.91768141 0.78010103 0.13996126 1 0.04043 0 -0.080451 -0.127367 0 3.946865 0
157
+ C C123 1 0.08231366 0.21991353 0.86003254 1 0.039823 0 -0.080353 -0.127082 0 3.947287 0
158
+ C C124 1 0.15269069 0.20805739 0.17308491 1 -0.022419 0 -0.156608 -0.138713 0 3.993055 0
159
+ C C125 1 0.23090315 0.24949886 0.15800044 1 -0.000218 0 -0.242199 -0.351704 0 3.989977 0
160
+ C C126 1 0.84734601 0.79162543 0.82670260 1 -0.027029 0 -0.156631 -0.138059 0 3.993599 0
161
+ C C127 1 0.76914798 0.75001479 0.84167485 1 -0.061146 0 -0.242801 -0.352131 0 3.992427 0
162
+ C C128 1 0.79891290 0.15617214 0.33096038 1 0.05333 0 -0.156762 -0.139019 0 3.991385 0
163
+ C C129 1 0.93414284 0.28056768 0.88979063 1 0.049034 0 -0.079588 -0.083733 0 3.983537 0
164
+ C C130 1 0.75915963 0.23291447 0.34797638 1 -0.086732 0 -0.242403 -0.350362 0 3.988685 0
165
+ C C131 1 0.20057648 0.84374087 0.66872065 1 -0.036638 0 -0.15699 -0.138566 0 3.991222 0
166
+ C C132 1 0.23996619 0.76697862 0.65145869 1 0.022483 0 -0.241975 -0.351159 0 3.989753 0
167
+ C C133 1 0.92642996 0.23322652 0.14701298 1 -0.028563 0 -0.083237 -0.12276 0 3.980399 0
168
+ O O134 1 0.58779706 0.06726656 0.55001084 1 -1.148466 0 -0.31792 -0.55495 0 2.285972 0
169
+ O O135 1 0.93631685 0.40785769 0.95245031 1 -1.148584 0 -0.318306 -0.557704 0 2.289865 0
170
+ O O136 1 0.93203842 0.41799055 0.05067420 1 -1.153534 0 -0.318709 -0.556291 0 2.286526 0
171
+ O O137 1 0.06795914 0.58203120 0.94933803 1 -1.154023 0 -0.318716 -0.556485 0 2.28677 0
172
+ O O138 1 0.06996665 0.42119532 0.05302038 1 -1.152718 0 -0.318541 -0.552135 0 2.282616 0
173
+ O O139 1 0.93003229 0.57878864 0.94696813 1 -1.152449 0 -0.318667 -0.552493 0 2.28173 0
174
+ O O140 1 0.92569403 0.58935102 0.04541868 1 -1.144216 0 -0.317587 -0.551786 0 2.278621 0
175
+ O O141 1 0.07429384 0.41066893 0.95457267 1 -1.144067 0 -0.317617 -0.55182 0 2.279046 0
176
+ O O142 1 0.41221974 0.93273900 0.44997474 1 -1.14878 0 -0.317917 -0.554843 0 2.285984 0
177
+ O O143 1 0.58538214 0.93379044 0.45040388 1 -1.149228 0 -0.318261 -0.555636 0 2.285943 0
178
+ O O144 1 0.41463681 0.06619653 0.54961389 1 -1.149279 0 -0.318334 -0.555753 0 2.286092 0
179
+ O O145 1 0.58611238 0.07035522 0.45121096 1 -1.152778 0 -0.318375 -0.552164 0 2.283705 0
180
+ O O146 1 0.41385393 0.92963533 0.54876660 1 -1.151476 0 -0.318435 -0.552279 0 2.283542 0
181
+ O O147 1 0.58672585 0.93065487 0.54903033 1 -1.156243 0 -0.318269 -0.554577 0 2.28417 0
182
+ O O148 1 0.41324664 0.06934888 0.45098165 1 -1.156294 0 -0.318296 -0.554438 0 2.284628 0
183
+ O O149 1 0.06367433 0.59213706 0.04756038 1 -1.14861 0 -0.318457 -0.557685 0 2.290107 0
qmof_database/relaxed_structures/qmof-419d66a.cif ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH4(CO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.84398237
5
+ _cell_length_b 6.27910079
6
+ _cell_length_c 15.34945986
7
+ _cell_angle_alpha 98.72016789
8
+ _cell_angle_beta 99.06339916
9
+ _cell_angle_gamma 89.98122497
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH4(CO)4
12
+ _chemical_formula_sum 'Mn4 H16 C16 O16'
13
+ _cell_volume 455.57588432
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Mn Mn0 1 0.31994621 0.25000811 0.99987978 1 1.290551 4.790996 1.648679 4.687 1.133243 4.717558 2.141469 4.55 1.191492 4.759706 2.067642 4.611 0.625432 1.087034 4.674102 2.195798 4.489
45
+ Mn Mn1 1 0.68006036 0.74995096 0.00011457 1 1.29054 4.790989 1.6486 4.687 1.133337 4.717545 2.141252 4.55 1.191559 4.759691 2.067473 4.611 0.625464 1.087149 4.674092 2.195576 4.489
46
+ Mn Mn2 1 0.99999655 0.00001345 0.50000064 1 1.29014 4.798764 1.623921 4.69 1.134284 4.725387 2.109238 4.555 1.190921 4.766822 2.038077 4.615 0.621245 1.089154 4.682151 2.162064 4.494
47
+ Mn Mn3 1 0.50000833 0.50001103 0.49999588 1 1.291305 4.798999 1.621687 4.69 1.135306 4.725667 2.107349 4.555 1.191981 4.76703 2.036217 4.616 0.621994 1.090239 4.682498 2.159983 4.494
48
+ H H4 1 0.70995897 0.36988495 0.73973909 1 0.112955 0.000222 0.960345 0.001 0.130451 0.000717 1.019933 0.001 0.131784 0.000389 1.020739 0.001 0.109062 0.129349 0.001097 1.019587 0.002
49
+ H H5 1 0.96936313 0.12996544 0.26002863 1 0.112396 0.000212 0.960714 0.001 0.129951 0.000718 1.019899 0.001 0.131317 0.000389 1.02065 0.001 0.108718 0.128833 0.001098 1.019588 0.002
50
+ H H6 1 0.29003592 0.63010610 0.26026978 1 0.113 0.000228 0.960287 0.001 0.130528 0.000716 1.019835 0.001 0.13186 0.000388 1.020644 0.001 0.109103 0.129428 0.001096 1.019486 0.002
51
+ H H7 1 0.03063211 0.87003851 0.73998108 1 0.112338 0.00021 0.960725 0.001 0.129828 0.000716 1.019941 0.001 0.131189 0.000388 1.020698 0.001 0.10869 0.128721 0.001095 1.019634 0.002
52
+ H H8 1 0.91886158 0.15034682 0.71251917 1 0.107526 -4.3e-05 0.968372 0.001 0.118921 0.000289 1.035893 0.001 0.121748 4.7e-05 1.033931 0.001 0.10431 0.116828 0.000567 1.037424 0.001
53
+ H H9 1 0.20538259 0.34908972 0.28734566 1 0.107864 -4.8e-05 0.969164 0.001 0.118547 0.000281 1.036879 0.001 0.121299 4e-05 1.034999 0.001 0.10418 0.116504 0.000557 1.038381 0.001
54
+ H H10 1 0.08112513 0.84965078 0.28748255 1 0.107502 -4.6e-05 0.968279 0.001 0.118885 0.000289 1.035844 0.001 0.121707 4.7e-05 1.03389 0.001 0.104351 0.116794 0.000565 1.037371 0.001
55
+ H H11 1 0.79465626 0.65090326 0.71265249 1 0.107737 -4.9e-05 0.969123 0.001 0.118414 0.00028 1.036814 0.001 0.121168 3.9e-05 1.034924 0.001 0.104107 0.116363 0.000555 1.038363 0.001
56
+ H H12 1 0.37406595 0.14197343 0.79475923 1 0.109944 9.6e-05 0.967754 0.001 0.121113 0.000528 1.034793 0.001 0.123944 0.000246 1.032794 0.001 0.105132 0.119032 0.000833 1.036357 0.001
57
+ H H13 1 0.57876846 0.35819355 0.20503499 1 0.109128 9.9e-05 0.968117 0.001 0.12031 0.000528 1.035176 0.001 0.123134 0.000246 1.033161 0.001 0.104702 0.118221 0.000834 1.036783 0.001
58
+ H H14 1 0.62592677 0.85801452 0.20524151 1 0.109915 9.3e-05 0.967769 0.001 0.121063 0.000527 1.034792 0.001 0.123883 0.000246 1.032818 0.001 0.105094 0.11899 0.000832 1.036348 0.001
59
+ H H15 1 0.42124146 0.64181212 0.79497101 1 0.109096 0.000108 0.968079 0.001 0.120313 0.000529 1.035118 0.001 0.123135 0.000247 1.0331 0.001 0.104719 0.118223 0.000835 1.036727 0.001
60
+ H H16 1 0.54803088 0.91048312 0.75903050 1 0.112011 0.000191 0.955897 0.001 0.128283 0.000651 1.01657 0.001 0.129781 0.000353 1.016966 0.001 0.108857 0.127079 0.000991 1.016509 0.002
61
+ H H17 1 0.78835376 0.58947923 0.24083975 1 0.111226 0.000193 0.957134 0.001 0.128103 0.000654 1.017414 0.001 0.129546 0.000356 1.017877 0.001 0.109194 0.126918 0.000995 1.017352 0.002
62
+ H H18 1 0.45193662 0.08950005 0.24096216 1 0.111964 0.000195 0.95599 0.001 0.128251 0.000651 1.016601 0.001 0.129747 0.000353 1.017001 0.001 0.108829 0.127049 0.000991 1.016543 0.002
63
+ H H19 1 0.21167094 0.41053151 0.75915493 1 0.11129 0.000201 0.957043 0.001 0.128113 0.000655 1.017372 0.001 0.129551 0.000357 1.017837 0.001 0.109234 0.126941 0.000997 1.017284 0.002
64
+ C C20 1 0.70264230 0.19503430 0.71762756 1 -0.257479 0.00026 3.680456 0.001 -0.299316 0.001223 3.924981 0.001 -0.305379 0.000465 3.933188 0.001 -0.166703 -0.294855 0.002095 3.919554 0.002
65
+ C C21 1 0.98393689 0.30483899 0.28217193 1 -0.256929 0.000273 3.682873 0.001 -0.297697 0.001202 3.926636 0.001 -0.303736 0.000455 3.934902 0.001 -0.166203 -0.293274 0.002069 3.921206 0.002
66
+ C C22 1 0.29733379 0.80495702 0.28236150 1 -0.257259 0.000252 3.67998 0.001 -0.299271 0.001223 3.924714 0.001 -0.305329 0.000468 3.932923 0.001 -0.166795 -0.294807 0.002095 3.91927 0.002
67
+ C C23 1 0.01607930 0.69516673 0.71783243 1 -0.256892 0.000284 3.682286 0.001 -0.29751 0.001202 3.926049 0.001 -0.303558 0.000452 3.934339 0.001 -0.166226 -0.293153 0.00207 3.920679 0.002
68
+ C C24 1 0.75907216 0.09673989 0.87540446 1 0.760372 0.016365 3.747772 0.016 0.703521 0.026205 4.049155 0.024 0.74095 0.019647 4.039765 0.019 0.243012 0.676675 0.033131 4.055098 0.029
69
+ C C25 1 0.88350731 0.40325727 0.12441354 1 0.758472 0.016484 3.746894 0.016 0.702508 0.026348 4.047421 0.024 0.739883 0.019761 4.038069 0.019 0.242977 0.675678 0.033311 4.053344 0.029
70
+ C C26 1 0.24091385 0.90323197 0.12459295 1 0.760581 0.016409 3.747329 0.016 0.703732 0.026207 4.048646 0.024 0.741161 0.019651 4.039248 0.019 0.24315 0.676902 0.033136 4.054579 0.029
71
+ C C27 1 0.11648321 0.59672611 0.87557050 1 0.75888 0.016516 3.746503 0.016 0.702793 0.026347 4.047174 0.024 0.740168 0.019759 4.037817 0.019 0.243042 0.675958 0.03331 4.053111 0.029
72
+ C C28 1 0.58141139 0.08323755 0.78448176 1 -0.259867 0.000722 3.680719 0.001 -0.300518 0.001944 3.92648 0.002 -0.306191 0.001038 3.934274 0.001 -0.16675 -0.296355 0.002957 3.921319 0.002
73
+ C C29 1 0.79632156 0.41683253 0.21532784 1 -0.255758 0.000707 3.681459 0.001 -0.297734 0.001948 3.927363 0.002 -0.303314 0.001037 3.935171 0.001 -0.165919 -0.293627 0.002962 3.922212 0.002
74
+ C C30 1 0.41858124 0.91674721 0.21551681 1 -0.259892 0.000705 3.681048 0.001 -0.30043 0.001942 3.92662 0.002 -0.306103 0.001036 3.934414 0.001 -0.166716 -0.296266 0.002955 3.921445 0.002
75
+ C C31 1 0.20369046 0.58317317 0.78467632 1 -0.255932 0.000667 3.681589 0.001 -0.297913 0.001947 3.927566 0.002 -0.303486 0.001037 3.935358 0.001 -0.165947 -0.2938 0.002961 3.922436 0.002
76
+ C C32 1 0.53729700 0.16148074 0.62462060 1 0.760565 0.016576 3.747537 0.016 0.703479 0.027212 4.050321 0.025 0.741112 0.020387 4.040528 0.019 0.242961 0.67641 0.034594 4.056553 0.031
77
+ C C33 1 0.91157551 0.33852701 0.37518599 1 0.75419 0.016526 3.752365 0.016 0.697668 0.027121 4.053807 0.025 0.735146 0.020324 4.044319 0.019 0.239907 0.670701 0.03447 4.059846 0.03
78
+ C C34 1 0.46270705 0.83853949 0.37538149 1 0.76046 0.016581 3.747636 0.016 0.703351 0.027208 4.050459 0.025 0.740974 0.020384 4.040678 0.019 0.242931 0.676295 0.034588 4.056679 0.031
79
+ C C35 1 0.08841916 0.66153202 0.62480968 1 0.754656 0.016484 3.75345 0.016 0.697807 0.027066 4.055186 0.025 0.735268 0.020286 4.045703 0.019 0.239759 0.670882 0.034394 4.061209 0.03
80
+ O O36 1 0.28634453 0.09303987 0.61404024 1 -0.646382 0.035608 2.066904 0.023 -0.569067 0.042253 2.335833 0.026 -0.602245 0.036854 2.323652 0.021 -0.295807 -0.544562 0.047861 2.34377 0.031
81
+ O O37 1 0.67098234 0.40696130 0.38563266 1 -0.644253 0.035572 2.068 0.023 -0.56756 0.042171 2.337008 0.026 -0.600741 0.036798 2.324935 0.021 -0.294725 -0.54308 0.047756 2.344921 0.031
82
+ O O38 1 0.71364093 0.90698844 0.38595754 1 -0.646514 0.03562 2.06733 0.023 -0.569107 0.042256 2.336206 0.026 -0.602274 0.036856 2.32402 0.021 -0.295805 -0.544569 0.047862 2.344059 0.031
83
+ O O39 1 0.32898758 0.59311045 0.61436911 1 -0.644849 0.035573 2.068321 0.023 -0.567656 0.04215 2.337158 0.026 -0.600832 0.036778 2.325083 0.021 -0.2947 -0.543128 0.047729 2.344956 0.031
84
+ O O40 1 0.01631769 0.14549971 0.88545281 1 -0.641674 0.037266 2.051769 0.025 -0.567453 0.046964 2.318155 0.032 -0.598971 0.040743 2.304505 0.026 -0.290105 -0.544365 0.053335 2.327317 0.038
85
+ O O41 1 0.13067470 0.35424986 0.11429160 1 -0.641492 0.037355 2.052284 0.025 -0.567948 0.0471 2.318233 0.032 -0.599462 0.040868 2.304676 0.026 -0.289892 -0.544867 0.053484 2.327369 0.038
86
+ O O42 1 0.98367856 0.85446418 0.11454069 1 -0.641792 0.037253 2.051723 0.025 -0.567642 0.046963 2.318204 0.032 -0.599155 0.040742 2.304549 0.026 -0.290218 -0.544624 0.053337 2.327452 0.038
87
+ O O43 1 0.86933773 0.64569456 0.88571187 1 -0.641477 0.037343 2.052379 0.025 -0.567969 0.0471 2.318465 0.032 -0.599481 0.040868 2.304913 0.026 -0.289839 -0.544888 0.053484 2.327597 0.038
88
+ O O44 1 0.65739187 0.21246939 0.56099835 1 -0.722481 0.047771 2.034522 0.023 -0.651738 0.065254 2.3312 0.035 -0.682959 0.05811 2.310408 0.029 -0.305224 -0.627692 0.072345 2.345083 0.04
89
+ O O45 1 0.09542843 0.28779475 0.43885526 1 -0.719463 0.047497 2.032547 0.023 -0.649003 0.064962 2.329048 0.035 -0.679796 0.057809 2.307848 0.029 -0.304002 -0.625127 0.072041 2.343022 0.04
90
+ O O46 1 0.34260836 0.78756382 0.43899853 1 -0.722447 0.04776 2.034667 0.023 -0.651682 0.065249 2.331379 0.035 -0.682889 0.058103 2.310578 0.029 -0.305216 -0.627647 0.072337 2.345266 0.04
91
+ O O47 1 0.90463876 0.71224147 0.56116860 1 -0.719195 0.047463 2.033727 0.023 -0.648839 0.06494 2.330551 0.035 -0.679621 0.05779 2.30935 0.029 -0.303735 -0.624973 0.072016 2.344506 0.04
92
+ O O48 1 0.63581224 0.05027587 0.93912345 1 -0.72599 0.050055 2.112695 0.025 -0.651695 0.065303 2.41728 0.034 -0.685164 0.058492 2.397132 0.028 -0.312027 -0.625874 0.072077 2.43032 0.04
93
+ O O49 1 0.69658275 0.44998707 0.06075978 1 -0.726176 0.050204 2.113769 0.025 -0.651239 0.065392 2.416856 0.034 -0.684684 0.058561 2.396758 0.028 -0.312734 -0.625387 0.072177 2.429819 0.04
94
+ O O50 1 0.36416942 0.94968964 0.06086682 1 -0.726069 0.050031 2.112439 0.025 -0.651756 0.065305 2.417019 0.034 -0.685227 0.058491 2.396866 0.028 -0.312017 -0.625923 0.07208 2.430045 0.04
95
+ O O51 1 0.30340957 0.54998635 0.93924195 1 -0.726343 0.050201 2.113005 0.025 -0.651361 0.065401 2.416156 0.034 -0.68481 0.058564 2.396053 0.028 -0.312847 -0.625507 0.072191 2.429127 0.04
qmof_database/relaxed_structures/qmof-4233c23.cif ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgHCN4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.77234854
5
+ _cell_length_b 8.24721700
6
+ _cell_length_c 14.74446375
7
+ _cell_angle_alpha 90.00035371
8
+ _cell_angle_beta 89.99984178
9
+ _cell_angle_gamma 94.24575577
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgHCN4
12
+ _chemical_formula_sum 'Ag8 H8 C8 N32'
13
+ _cell_volume 699.99584940
14
+ _cell_formula_units_Z 8
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 0.90672879 0.36238052 0.60972390 1 0 0.427883 0 1.555473 0 0 0.258873 0 2.03143 0 0 0.284074 0 1.987884 0 0 0.466354 0.242396 0 2.061152 0
49
+ Ag Ag1 1 0.40673443 0.86238062 0.89027644 1 0 0.427894 0 1.555453 0 0 0.258879 0 2.03142 0 0 0.284083 0 1.987874 0 0 0.466361 0.242409 0 2.061139 0
50
+ Ag Ag2 1 0.09326617 0.63761964 0.39027906 1 0 0.427897 0 1.555465 0 0 0.258923 0 2.031389 0 0 0.284122 0 1.987844 0 0 0.46636 0.242449 0 2.061107 0
51
+ Ag Ag3 1 0.59326373 0.13761711 0.10972313 1 0 0.427908 0 1.555433 0 0 0.2589 0 2.03139 0 0 0.2841 0 1.987843 0 0 0.466352 0.242426 0 2.061107 0
52
+ Ag Ag4 1 0.23953734 0.95695896 0.58674650 1 0 0.463977 0 1.49204 0 0 0.292304 0 1.964515 0 0 0.319798 0 1.921303 0 0 0.478138 0.273503 0 1.99442 0
53
+ Ag Ag5 1 0.73953194 0.45694874 0.91325436 1 0 0.464004 0 1.492004 0 0 0.292341 0 1.964473 0 0 0.319837 0 1.921256 0 0 0.478149 0.273533 0 1.994385 0
54
+ Ag Ag6 1 0.76046294 0.04304241 0.41325715 1 0 0.464009 0 1.492033 0 0 0.292324 0 1.964504 0 0 0.319818 0 1.92129 0 0 0.478133 0.273505 0 1.994433 0
55
+ Ag Ag7 1 0.26047675 0.54305020 0.08674454 1 0 0.46401 0 1.492044 0 0 0.292339 0 1.9645 0 0 0.319833 0 1.921286 0 0 0.478145 0.273528 0 1.994412 0
56
+ H H8 1 0.89863503 0.76964351 0.75134455 1 0 0.093503 0 1.004666 0 0 0.090487 0 1.089444 0 0 0.094467 0 1.084479 0 0 0.126834 0.08747 0 1.093128 0
57
+ H H9 1 0.39863290 0.26964063 0.74865413 1 0 0.093523 0 1.00459 0 0 0.090511 0 1.089369 0 0 0.094477 0 1.084414 0 0 0.126847 0.087495 0 1.093053 0
58
+ H H10 1 0.10135884 0.23036273 0.24865571 1 0 0.093591 0 1.004654 0 0 0.090564 0 1.089446 0 0 0.094549 0 1.08448 0 0 0.126891 0.087549 0 1.093126 0
59
+ H H11 1 0.60137098 0.73036196 0.25134680 1 0 0.093628 0 1.004546 0 0 0.090585 0 1.089354 0 0 0.094567 0 1.084393 0 0 0.126894 0.087568 0 1.093037 0
60
+ H H12 1 0.57586201 0.40924627 0.34798118 1 0 0.09447 0 0.977338 0 0 0.105985 0 1.038408 0 0 0.106837 0 1.038648 0 0 0.135407 0.105198 0 1.038513 0
61
+ H H13 1 0.07585893 0.90924625 0.15201791 1 0 0.094569 0 0.977294 0 0 0.106053 0 1.038378 0 0 0.106916 0 1.038624 0 0 0.135398 0.10526 0 1.038498 0
62
+ H H14 1 0.42414122 0.59075023 0.65201976 1 0 0.094564 0 0.977257 0 0 0.106047 0 1.038344 0 0 0.106912 0 1.038591 0 0 0.135399 0.105255 0 1.038463 0
63
+ H H15 1 0.92414270 0.09075147 0.84797963 1 0 0.094543 0 0.977297 0 0 0.106034 0 1.038374 0 0 0.106897 0 1.03862 0 0 0.1354 0.105243 0 1.038493 0
64
+ C C16 1 0.82735738 0.88188777 0.72930532 1 0 0.150565 0 3.730578 0 0 0.102736 0 3.99669 0 0 0.110802 0 4.013241 0 0 0.130322 0.097503 0 3.985611 0
65
+ C C17 1 0.32735538 0.38188756 0.77069450 1 0 0.150551 0 3.730507 0 0 0.102719 0 3.996643 0 0 0.110793 0 4.013205 0 0 0.130316 0.097482 0 3.985563 0
66
+ C C18 1 0.17264169 0.11811847 0.27069426 1 0 0.150498 0 3.73047 0 0 0.102664 0 3.996603 0 0 0.110723 0 4.013151 0 0 0.130277 0.097427 0 3.985516 0
67
+ C C19 1 0.67264876 0.61811746 0.22930508 1 0 0.150472 0 3.730408 0 0 0.10265 0 3.996564 0 0 0.110714 0 4.013107 0 0 0.130262 0.097416 0 3.98548 0
68
+ C C20 1 0.46807104 0.35729302 0.40206856 1 0 0.170222 0 3.720283 0 0 0.117309 0 3.986645 0 0 0.126208 0 4.004226 0 0 0.142006 0.111387 0 3.974892 0
69
+ C C21 1 0.96806914 0.85729669 0.09792924 1 0 0.170133 0 3.720342 0 0 0.117273 0 3.986652 0 0 0.126154 0 4.004248 0 0 0.14203 0.111353 0 3.974898 0
70
+ C C22 1 0.53193059 0.64270471 0.59793305 1 0 0.17007 0 3.720397 0 0 0.117206 0 3.986721 0 0 0.126083 0 4.004322 0 0 0.14199 0.111283 0 3.974972 0
71
+ C C23 1 0.03193288 0.14270468 0.90206695 1 0 0.170129 0 3.72039 0 0 0.117273 0 3.986718 0 0 0.126156 0 4.004315 0 0 0.141997 0.111352 0 3.97497 0
72
+ N N24 1 0.92747134 0.98247696 0.66677417 1 0 -0.258141 0 3.261221 0 0 -0.184997 0 3.566826 0 0 -0.201322 0 3.581441 0 0 -0.263555 -0.173955 0 3.556777 0
73
+ N N25 1 0.42746698 0.48247498 0.83322589 1 0 -0.258111 0 3.26123 0 0 -0.18497 0 3.566822 0 0 -0.201294 0 3.581433 0 0 -0.26353 -0.173927 0 3.556772 0
74
+ N N26 1 0.07252721 0.01752442 0.33322676 1 0 -0.258116 0 3.261144 0 0 -0.184958 0 3.566725 0 0 -0.201284 0 3.581344 0 0 -0.263519 -0.173914 0 3.556671 0
75
+ N N27 1 0.57253279 0.51752153 0.16677505 1 0 -0.258089 0 3.261112 0 0 -0.18494 0 3.566699 0 0 -0.201264 0 3.581313 0 0 -0.263527 -0.173897 0 3.556648 0
76
+ N N28 1 0.78812365 0.10693924 0.65981555 1 0 -0.094076 0 3.202445 0 0 -0.047719 0 3.51405 0 0 -0.052272 0 3.524791 0 0 -0.130406 -0.044622 0 3.506796 0
77
+ N N29 1 0.28812093 0.60693880 0.84018472 1 0 -0.094051 0 3.202434 0 0 -0.047681 0 3.514025 0 0 -0.052235 0 3.524766 0 0 -0.130389 -0.044587 0 3.506772 0
78
+ N N30 1 0.21187837 0.89306214 0.34018335 1 0 -0.094147 0 3.202609 0 0 -0.047808 0 3.514218 0 0 -0.052361 0 3.524961 0 0 -0.130438 -0.044714 0 3.506963 0
79
+ N N31 1 0.71188256 0.39306014 0.15981621 1 0 -0.094077 0 3.202502 0 0 -0.047726 0 3.514097 0 0 -0.05228 0 3.524841 0 0 -0.130418 -0.044632 0 3.506845 0
80
+ N N32 1 0.61157672 0.08190366 0.71596549 1 0 -0.107389 0 3.023529 0 0 -0.081391 0 3.306308 0 0 -0.082109 0 3.316692 0 0 -0.102343 -0.080737 0 3.299402 0
81
+ N N33 1 0.11157632 0.58190505 0.78403421 1 0 -0.107456 0 3.023472 0 0 -0.081462 0 3.306249 0 0 -0.082182 0 3.316639 0 0 -0.102396 -0.080808 0 3.29934 0
82
+ N N34 1 0.38842170 0.91809650 0.28403273 1 0 -0.107357 0 3.023596 0 0 -0.081339 0 3.306357 0 0 -0.08206 0 3.316749 0 0 -0.10233 -0.080685 0 3.299446 0
83
+ N N35 1 0.88842730 0.41809510 0.21596605 1 0 -0.107427 0 3.023721 0 0 -0.081425 0 3.30651 0 0 -0.082146 0 3.316901 0 0 -0.102367 -0.080771 0 3.299601 0
84
+ N N36 1 0.63281425 0.94114755 0.76096419 1 0 -0.272415 0 3.177123 0 0 -0.210979 0 3.482015 0 0 -0.225451 0 3.493387 0 0 -0.247141 -0.201173 0 3.474177 0
85
+ N N37 1 0.13281070 0.44114699 0.73903605 1 0 -0.272403 0 3.177053 0 0 -0.210965 0 3.481945 0 0 -0.225438 0 3.493319 0 0 -0.247126 -0.201158 0 3.474105 0
86
+ N N38 1 0.36718257 0.05885383 0.23903606 1 0 -0.272457 0 3.177072 0 0 -0.211024 0 3.481964 0 0 -0.225495 0 3.493339 0 0 -0.247164 -0.201216 0 3.474121 0
87
+ N N39 1 0.86718932 0.55885195 0.26096421 1 0 -0.272432 0 3.177179 0 0 -0.211009 0 3.482071 0 0 -0.225478 0 3.49344 0 0 -0.247138 -0.201203 0 3.474229 0
88
+ N N40 1 0.50628822 0.21902639 0.44526554 1 0 -0.253804 0 3.273178 0 0 -0.18391 0 3.586733 0 0 -0.199632 0 3.599987 0 0 -0.256311 -0.173403 0 3.577797 0
89
+ N N41 1 0.00628944 0.71902775 0.05473297 1 0 -0.2538 0 3.273199 0 0 -0.183933 0 3.586757 0 0 -0.199657 0 3.600015 0 0 -0.25632 -0.173424 0 3.577819 0
90
+ N N42 1 0.49371341 0.78097134 0.55473608 1 0 -0.253767 0 3.273211 0 0 -0.183924 0 3.586787 0 0 -0.199646 0 3.600046 0 0 -0.256306 -0.173417 0 3.577852 0
91
+ N N43 1 0.99371232 0.28097119 0.94526525 1 0 -0.253784 0 3.273247 0 0 -0.18396 0 3.586852 0 0 -0.199683 0 3.60011 0 0 -0.256328 -0.173453 0 3.577918 0
92
+ N N44 1 0.33710472 0.19911918 0.50809799 1 0 -0.085799 0 3.16324 0 0 -0.041853 0 3.464455 0 0 -0.046281 0 3.476962 0 0 -0.117896 -0.038786 0 3.456165 0
93
+ N N45 1 0.83710798 0.69911613 0.99190051 1 0 -0.085875 0 3.163328 0 0 -0.041933 0 3.464561 0 0 -0.04636 0 3.477067 0 0 -0.117952 -0.038868 0 3.456273 0
94
+ N N46 1 0.66289531 0.80087976 0.49190294 1 0 -0.085709 0 3.163177 0 0 -0.041739 0 3.464389 0 0 -0.046166 0 3.476895 0 0 -0.117841 -0.038672 0 3.456099 0
95
+ N N47 1 0.16289351 0.30088038 0.00809839 1 0 -0.085854 0 3.163168 0 0 -0.041889 0 3.464383 0 0 -0.046315 0 3.476889 0 0 -0.117905 -0.03882 0 3.456093 0
96
+ N N48 1 0.20285450 0.32105430 0.50266301 1 0 -0.089881 0 3.153369 0 0 -0.043873 0 3.45503 0 0 -0.047295 0 3.465608 0 0 -0.115354 -0.041636 0 3.44816 0
97
+ N N49 1 0.70285401 0.82104888 0.99733538 1 0 -0.089791 0 3.153534 0 0 -0.043775 0 3.455185 0 0 -0.047198 0 3.465764 0 0 -0.115267 -0.041539 0 3.448316 0
98
+ N N50 1 0.79714553 0.67894464 0.49733792 1 0 -0.090046 0 3.153528 0 0 -0.044058 0 3.455199 0 0 -0.047479 0 3.465773 0 0 -0.115469 -0.04182 0 3.448329 0
99
+ N N51 1 0.29714550 0.17894520 0.00266284 1 0 -0.089836 0 3.153259 0 0 -0.043819 0 3.454903 0 0 -0.047242 0 3.465479 0 0 -0.115321 -0.041581 0 3.448035 0
100
+ N N52 1 0.28171435 0.42303171 0.43614326 1 0 -0.239164 0 3.210062 0 0 -0.173023 0 3.516329 0 0 -0.187868 0 3.5292 0 0 -0.246076 -0.163187 0 3.507684 0
101
+ N N53 1 0.78171066 0.92303258 0.06385429 1 0 -0.23919 0 3.210244 0 0 -0.173046 0 3.516497 0 0 -0.18789 0 3.529372 0 0 -0.24609 -0.163209 0 3.50785 0
102
+ N N54 1 0.71828727 0.57696602 0.56385767 1 0 -0.239019 0 3.210236 0 0 -0.172849 0 3.516454 0 0 -0.187694 0 3.529333 0 0 -0.245973 -0.163012 0 3.507806 0
103
+ N N55 1 0.21828763 0.07696636 0.93614189 1 0 -0.239148 0 3.210096 0 0 -0.173001 0 3.516348 0 0 -0.187845 0 3.529222 0 0 -0.246067 -0.163164 0 3.507704 0
qmof_database/relaxed_structures/qmof-440e04a.cif ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SrH2C5(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.83536798
5
+ _cell_length_b 6.96612215
6
+ _cell_length_c 13.59510433
7
+ _cell_angle_alpha 89.99894696
8
+ _cell_angle_beta 90.00028872
9
+ _cell_angle_gamma 107.46752089
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SrH2C5(NO2)2
12
+ _chemical_formula_sum 'Sr4 H8 C20 N8 O16'
13
+ _cell_volume 617.49376606
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
+ Sr Sr0 1 0.22527862 0.38541294 0.54512779 1 0 1.604635 0 1.136765 0 0 1.456759 0 1.513028 0 0 1.495148 0 1.469404 0 0 0.991862 1.428737 0 1.543679 0
49
+ Sr Sr1 1 0.27472069 0.61458729 0.04512840 1 0 1.604684 0 1.136675 0 0 1.456849 0 1.512851 0 0 1.495126 0 1.469413 0 0 0.991908 1.42884 0 1.543495 0
50
+ Sr Sr2 1 0.77471910 0.61458362 0.45487213 1 0 1.604627 0 1.136809 0 0 1.456788 0 1.513006 0 0 1.495136 0 1.469452 0 0 0.991856 1.428766 0 1.543656 0
51
+ Sr Sr3 1 0.72528188 0.38541525 0.95487152 1 0 1.604678 0 1.136686 0 0 1.456823 0 1.512899 0 0 1.495137 0 1.469398 0 0 0.991905 1.428816 0 1.543541 0
52
+ H H4 1 0.35862202 0.85237377 0.25476756 1 0 0.312042 0 0.925565 0 0 0.287168 0 0.994755 0 0 0.297825 0 0.985463 0 0 0.316466 0.279533 0 1.001498 0
53
+ H H5 1 0.14138044 0.14762943 0.75476824 1 0 0.31215 0 0.925522 0 0 0.287275 0 0.994729 0 0 0.297931 0 0.985438 0 0 0.316495 0.279637 0 1.00148 0
54
+ H H6 1 0.64137861 0.14762729 0.74523236 1 0 0.312026 0 0.925565 0 0 0.287166 0 0.99474 0 0 0.297821 0 0.985452 0 0 0.316474 0.279537 0 1.001482 0
55
+ H H7 1 0.85862165 0.85237160 0.24523168 1 0 0.312127 0 0.925535 0 0 0.287253 0 0.994747 0 0 0.297903 0 0.985457 0 0 0.316499 0.279618 0 1.001497 0
56
+ H H8 1 0.36506312 0.92210448 0.43653561 1 0 0.101386 0 0.943644 0 0 0.107262 0 1.012113 0 0 0.110906 0 1.007281 0 0 0.151086 0.104537 0 1.015706 0
57
+ H H9 1 0.13493863 0.07789972 0.93653620 1 0 0.101409 0 0.943644 0 0 0.107275 0 1.012127 0 0 0.110918 0 1.007295 0 0 0.1511 0.104551 0 1.015721 0
58
+ H H10 1 0.63493606 0.07789659 0.56346431 1 0 0.101447 0 0.943672 0 0 0.107286 0 1.012171 0 0 0.110929 0 1.007341 0 0 0.151104 0.104562 0 1.015764 0
59
+ H H11 1 0.86506200 0.92210133 0.06346298 1 0 0.101437 0 0.943684 0 0 0.107268 0 1.012195 0 0 0.110909 0 1.007368 0 0 0.151101 0.104544 0 1.015788 0
60
+ C C12 1 0.37004322 0.03448663 0.38084991 1 0 0.27499 0 3.649692 0 0 0.210388 0 3.934958 0 0 0.225025 0 3.943168 0 0 0.175442 0.200868 0 3.929328 0
61
+ C C13 1 0.12996005 0.96551503 0.88085166 1 0 0.274882 0 3.649906 0 0 0.210291 0 3.935174 0 0 0.22493 0 3.94338 0 0 0.175376 0.200771 0 3.929547 0
62
+ C C14 1 0.62995643 0.96551595 0.61914780 1 0 0.274882 0 3.649688 0 0 0.210325 0 3.934945 0 0 0.22496 0 3.943152 0 0 0.175409 0.200811 0 3.929321 0
63
+ C C15 1 0.87004156 0.03448450 0.11914752 1 0 0.274876 0 3.649843 0 0 0.21032 0 3.935127 0 0 0.224949 0 3.94333 0 0 0.175394 0.200803 0 3.929503 0
64
+ C C16 1 0.36954442 0.16390124 0.23205676 1 0 0.010703 0 3.642414 0 0 -0.005648 0 3.905167 0 0 -0.006775 0 3.923928 0 0 0.095944 -0.004906 0 3.892726 0
65
+ C C17 1 0.13045661 0.83609826 0.73205606 1 0 0.01067 0 3.642095 0 0 -0.005698 0 3.904826 0 0 -0.006821 0 3.923584 0 0 0.096008 -0.004957 0 3.892394 0
66
+ C C18 1 0.63045476 0.83609983 0.76794315 1 0 0.010732 0 3.642299 0 0 -0.005616 0 3.90507 0 0 -0.006747 0 3.923826 0 0 0.095956 -0.00487 0 3.892632 0
67
+ C C19 1 0.86954353 0.16390129 0.26794312 1 0 0.010644 0 3.642122 0 0 -0.005723 0 3.904868 0 0 -0.006856 0 3.923619 0 0 0.095946 -0.004979 0 3.892438 0
68
+ C C20 1 0.37947236 0.31014689 0.30412541 1 0 -0.023202 0 3.771277 0 0 -0.027498 0 4.033762 0 0 -0.030611 0 4.054673 0 0 0.085071 -0.025504 0 4.019799 0
69
+ C C21 1 0.12053197 0.68985600 0.80412680 1 0 -0.023181 0 3.77137 0 0 -0.027388 0 4.033759 0 0 -0.030489 0 4.05465 0 0 0.085085 -0.025402 0 4.019798 0
70
+ C C22 1 0.62052633 0.68985268 0.69587451 1 0 -0.023231 0 3.771284 0 0 -0.027529 0 4.033761 0 0 -0.030648 0 4.054672 0 0 0.085084 -0.025528 0 4.01979 0
71
+ C C23 1 0.87946818 0.31014355 0.19587385 1 0 -0.023162 0 3.771329 0 0 -0.027375 0 4.033751 0 0 -0.030472 0 4.054639 0 0 0.085091 -0.025386 0 4.019786 0
72
+ C C24 1 0.38227631 0.52387435 0.30351021 1 0 0.676836 0 3.910045 0 0 0.624053 0 4.212167 0 0 0.659338 0 4.200558 0 0 0.231799 0.600014 0 4.219484 0
73
+ C C25 1 0.11772123 0.47613019 0.80352245 1 0 0.676742 0 3.909927 0 0 0.623909 0 4.212086 0 0 0.659184 0 4.200487 0 0 0.231661 0.599889 0 4.21937 0
74
+ C C26 1 0.61772432 0.47612670 0.69648897 1 0 0.676968 0 3.909965 0 0 0.624213 0 4.212024 0 0 0.659514 0 4.200384 0 0 0.231874 0.600175 0 4.219342 0
75
+ C C27 1 0.88227892 0.52386936 0.19647674 1 0 0.676712 0 3.909899 0 0 0.623837 0 4.212129 0 0 0.659111 0 4.200529 0 0 0.231634 0.599816 0 4.219413 0
76
+ C C28 1 0.37602717 0.15263504 0.12290724 1 0 0.681956 0 3.933845 0 0 0.630612 0 4.237287 0 0 0.665179 0 4.226505 0 0 0.231592 0.607073 0 4.243965 0
77
+ C C29 1 0.12397639 0.84738500 0.62290936 1 0 0.682114 0 3.934207 0 0 0.630801 0 4.237569 0 0 0.665352 0 4.226819 0 0 0.23164 0.607261 0 4.244249 0
78
+ C C30 1 0.62397200 0.84736603 0.87709268 1 0 0.681971 0 3.933773 0 0 0.630625 0 4.237218 0 0 0.665201 0 4.226419 0 0 0.231593 0.607088 0 4.243892 0
79
+ C C31 1 0.87602231 0.15261458 0.37709056 1 0 0.682084 0 3.934133 0 0 0.630792 0 4.237474 0 0 0.665344 0 4.226722 0 0 0.231651 0.607253 0 4.244153 0
80
+ N N32 1 0.38104137 0.22597436 0.39615600 1 0 -0.502269 0 3.181167 0 0 -0.447716 0 3.457938 0 0 -0.464387 0 3.474371 0 0 -0.40119 -0.4362 0 3.446612 0
81
+ N N33 1 0.11896285 0.77402976 0.89615733 1 0 -0.502377 0 3.181381 0 0 -0.447869 0 3.458152 0 0 -0.46453 0 3.474576 0 0 -0.401266 -0.436351 0 3.446829 0
82
+ N N34 1 0.61895732 0.77402522 0.60384318 1 0 -0.502304 0 3.181195 0 0 -0.447766 0 3.457979 0 0 -0.464435 0 3.474416 0 0 -0.401217 -0.436251 0 3.446648 0
83
+ N N35 1 0.88103778 0.22597130 0.10384186 1 0 -0.502428 0 3.181302 0 0 -0.447909 0 3.458071 0 0 -0.464574 0 3.474493 0 0 -0.401287 -0.43639 0 3.446745 0
84
+ N N36 1 0.36267133 0.99252051 0.28412968 1 0 -0.284747 0 3.429902 0 0 -0.221289 0 3.666596 0 0 -0.237248 0 3.680552 0 0 -0.359 -0.210673 0 3.657459 0
85
+ N N37 1 0.13733156 0.00749221 0.78413020 1 0 -0.284728 0 3.429502 0 0 -0.221294 0 3.666218 0 0 -0.237256 0 3.680175 0 0 -0.358984 -0.210678 0 3.65709 0
86
+ N N38 1 0.63732785 0.00748057 0.71587098 1 0 -0.284655 0 3.429757 0 0 -0.221229 0 3.666476 0 0 -0.237181 0 3.680426 0 0 -0.358994 -0.210636 0 3.657362 0
87
+ N N39 1 0.86267005 0.99250732 0.21587045 1 0 -0.284641 0 3.429426 0 0 -0.22123 0 3.666163 0 0 -0.237163 0 3.680094 0 0 -0.35895 -0.210629 0 3.657047 0
88
+ O O40 1 0.41496672 0.61185021 0.38752611 1 0 -0.73565 0 1.97237 0 0 -0.675431 0 2.222791 0 0 -0.700221 0 2.21082 0 0 -0.376977 -0.65793 0 2.230697 0
89
+ O O41 1 0.08503896 0.38815873 0.88752217 1 0 -0.735548 0 1.972889 0 0 -0.675284 0 2.223272 0 0 -0.700045 0 2.211299 0 0 -0.376889 -0.657798 0 2.231174 0
90
+ O O42 1 0.58503585 0.38815233 0.61247381 1 0 -0.735754 0 1.972396 0 0 -0.675529 0 2.222795 0 0 -0.700324 0 2.210814 0 0 -0.377046 -0.65802 0 2.230679 0
91
+ O O43 1 0.91496167 0.61184232 0.11247848 1 0 -0.735509 0 1.972868 0 0 -0.675237 0 2.223286 0 0 -0.699999 0 2.211315 0 0 -0.376872 -0.657746 0 2.231171 0
92
+ O O44 1 0.35137339 0.60914357 0.22495576 1 0 -0.672878 0 2.019458 0 0 -0.614731 0 2.264211 0 0 -0.640165 0 2.252752 0 0 -0.361998 -0.596888 0 2.271807 0
93
+ O O45 1 0.14863299 0.39085459 0.72495049 1 0 -0.672936 0 2.018904 0 0 -0.614743 0 2.263612 0 0 -0.640197 0 2.252154 0 0 -0.361983 -0.596896 0 2.271195 0
94
+ O O46 1 0.64862821 0.39085595 0.77504343 1 0 -0.672914 0 2.019453 0 0 -0.614777 0 2.264185 0 0 -0.640222 0 2.252716 0 0 -0.362003 -0.596937 0 2.271781 0
95
+ O O47 1 0.85136425 0.60914501 0.27505017 1 0 -0.672955 0 2.018886 0 0 -0.614723 0 2.263582 0 0 -0.640171 0 2.252129 0 0 -0.361967 -0.596874 0 2.271164 0
96
+ O O48 1 0.41496956 0.31536559 0.07172045 1 0 -0.774013 0 1.969067 0 0 -0.705513 0 2.224901 0 0 -0.731929 0 2.211898 0 0 -0.421199 -0.68681 0 2.233424 0
97
+ O O49 1 0.08502877 0.68462614 0.57171812 1 0 -0.774164 0 1.96865 0 0 -0.70565 0 2.224424 0 0 -0.732085 0 2.211429 0 0 -0.421225 -0.68694 0 2.232943 0
98
+ O O50 1 0.58503010 0.68463699 0.92828021 1 0 -0.77402 0 1.969047 0 0 -0.70553 0 2.22491 0 0 -0.731949 0 2.211901 0 0 -0.421191 -0.686828 0 2.233433 0
99
+ O O51 1 0.91496896 0.31537043 0.42828180 1 0 -0.774123 0 1.96869 0 0 -0.705614 0 2.224458 0 0 -0.732052 0 2.211464 0 0 -0.421215 -0.686905 0 2.232977 0
100
+ O O52 1 0.34913072 0.97983739 0.08712645 1 0 -0.669807 0 1.975981 0 0 -0.618472 0 2.2311 0 0 -0.642076 0 2.219964 0 0 -0.358914 -0.601918 0 2.238402 0
101
+ O O53 1 0.15086807 0.02015528 0.58712910 1 0 -0.669681 0 1.976772 0 0 -0.618398 0 2.231941 0 0 -0.642008 0 2.220807 0 0 -0.358911 -0.601847 0 2.239246 0
102
+ O O54 1 0.65086700 0.02016371 0.91287347 1 0 -0.669814 0 1.975956 0 0 -0.618474 0 2.231068 0 0 -0.642086 0 2.219925 0 0 -0.358913 -0.601922 0 2.238369 0
103
+ O O55 1 0.84913160 0.97984276 0.41287156 1 0 -0.66972 0 1.976717 0 0 -0.618451 0 2.231882 0 0 -0.642056 0 2.220749 0 0 -0.358917 -0.6019 0 2.239185 0
qmof_database/relaxed_structures/qmof-4432ff1.cif ADDED
@@ -0,0 +1,147 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH9C7N2ClO5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.77076024
5
+ _cell_length_b 10.45880309
6
+ _cell_length_c 19.10957592
7
+ _cell_angle_alpha 105.63541019
8
+ _cell_angle_beta 90.00035949
9
+ _cell_angle_gamma 89.99980601
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH9C7N2ClO5
12
+ _chemical_formula_sum 'Zn4 H36 C28 N8 Cl4 O20'
13
+ _cell_volume 1110.68429914
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 0.55784211 0.55987376 0.88841874 1 0 1.079111 0 1.840618 0 0 0.910482 0 2.330437 0 0 0.958426 0 2.268217 0 0 0.611618 0.876676 0 2.373486 0
49
+ Zn Zn1 1 0.05784278 0.94013825 0.61157119 1 0 1.079076 0 1.840662 0 0 0.910442 0 2.330573 0 0 0.958386 0 2.268359 0 0 0.611591 0.876633 0 2.373614 0
50
+ Zn Zn2 1 0.44214513 0.44013521 0.11158187 1 0 1.07907 0 1.840804 0 0 0.91044 0 2.330745 0 0 0.958377 0 2.268524 0 0 0.611605 0.876635 0 2.373795 0
51
+ Zn Zn3 1 0.94218085 0.05987129 0.38842634 1 0 1.079066 0 1.84074 0 0 0.910465 0 2.330556 0 0 0.958403 0 2.268338 0 0 0.611596 0.876652 0 2.373597 0
52
+ H H4 1 0.12813406 0.35120616 0.95812472 1 0 0.136673 0 0.930534 0 0 0.144214 0 0.997452 0 0 0.147342 0 0.995177 0 0 0.122811 0.141936 0 0.999226 0
53
+ H H5 1 0.62815261 0.14877865 0.54186819 1 0 0.136725 0 0.930527 0 0 0.144251 0 0.997457 0 0 0.147378 0 0.995186 0 0 0.122791 0.141973 0 0.999228 0
54
+ H H6 1 0.87184625 0.64879320 0.04187693 1 0 0.136569 0 0.930562 0 0 0.144116 0 0.997479 0 0 0.147243 0 0.995205 0 0 0.122761 0.141839 0 0.999251 0
55
+ H H7 1 0.37187275 0.85122700 0.45812209 1 0 0.136661 0 0.930381 0 0 0.144213 0 0.997291 0 0 0.14734 0 0.995016 0 0 0.122796 0.141932 0 0.999066 0
56
+ H H8 1 0.91360804 0.29983278 0.01101375 1 0 0.123314 0 0.92376 0 0 0.134003 0 0.986996 0 0 0.136419 0 0.985423 0 0 0.115661 0.132234 0 0.988269 0
57
+ H H9 1 0.41362667 0.20017024 0.48898133 1 0 0.123224 0 0.923676 0 0 0.133925 0 0.98693 0 0 0.136339 0 0.98536 0 0 0.115658 0.132158 0 0.9882 0
58
+ H H10 1 0.08637054 0.70016905 0.98898450 1 0 0.123288 0 0.923602 0 0 0.133955 0 0.986892 0 0 0.136371 0 0.985316 0 0 0.115631 0.132172 0 0.98818 0
59
+ H H11 1 0.58638656 0.79984404 0.51101514 1 0 0.123213 0 0.923709 0 0 0.133925 0 0.986932 0 0 0.136338 0 0.985362 0 0 0.115634 0.132156 0 0.988202 0
60
+ H H12 1 0.36336077 0.17261789 0.87142621 1 0 0.135321 0 0.946905 0 0 0.142036 0 1.012354 0 0 0.145552 0 1.008127 0 0 0.146565 0.139336 0 1.015569 0
61
+ H H13 1 0.86338558 0.32734987 0.62856968 1 0 0.135227 0 0.946819 0 0 0.142068 0 1.012151 0 0 0.145575 0 1.007933 0 0 0.146629 0.139377 0 1.015376 0
62
+ H H14 1 0.63662301 0.82737369 0.12857564 1 0 0.135296 0 0.946698 0 0 0.14209 0 1.012099 0 0 0.145602 0 1.007868 0 0 0.146583 0.139393 0 1.015321 0
63
+ H H15 1 0.13661725 0.67265486 0.37142837 1 0 0.135268 0 0.946714 0 0 0.142083 0 1.012102 0 0 0.145592 0 1.00788 0 0 0.146626 0.139392 0 1.015326 0
64
+ H H16 1 0.74279340 0.05417981 0.95610900 1 0 0.130851 0 0.961579 0 0 0.135742 0 1.02809 0 0 0.1387 0 1.026741 0 0 0.118082 0.133567 0 1.029171 0
65
+ H H17 1 0.24282181 0.44582618 0.54388843 1 0 0.130781 0 0.961629 0 0 0.135689 0 1.028136 0 0 0.138651 0 1.026784 0 0 0.118091 0.133511 0 1.029206 0
66
+ H H18 1 0.25719904 0.94582160 0.04389340 1 0 0.130826 0 0.961642 0 0 0.135727 0 1.028169 0 0 0.138686 0 1.026827 0 0 0.118052 0.133551 0 1.029239 0
67
+ H H19 1 0.75719316 0.55418449 0.45611027 1 0 0.130752 0 0.961639 0 0 0.135664 0 1.028167 0 0 0.138618 0 1.026838 0 0 0.118036 0.133483 0 1.029233 0
68
+ H H20 1 0.97576967 0.82772781 0.87323778 1 0 0.136145 0 0.98781 0 0 0.14023 0 1.055488 0 0 0.143423 0 1.053901 0 0 0.122962 0.137793 0 1.056905 0
69
+ H H21 1 0.47586401 0.67225862 0.62676023 1 0 0.136234 0 0.987721 0 0 0.140318 0 1.05538 0 0 0.143509 0 1.053799 0 0 0.122994 0.137882 0 1.056802 0
70
+ H H22 1 0.02420198 0.17226327 0.12676770 1 0 0.136079 0 0.987862 0 0 0.140167 0 1.055515 0 0 0.143356 0 1.053936 0 0 0.12295 0.137729 0 1.056932 0
71
+ H H23 1 0.52417175 0.32774379 0.37324229 1 0 0.136122 0 0.987872 0 0 0.140221 0 1.055499 0 0 0.143409 0 1.053922 0 0 0.122969 0.13779 0 1.056923 0
72
+ H H24 1 0.35328948 0.79259509 0.80692612 1 0 0.134089 0 0.9179 0 0 0.143952 0 0.980821 0 0 0.147008 0 0.978611 0 0 0.1239 0.141698 0 0.982541 0
73
+ H H25 1 0.85341459 0.70737249 0.69305513 1 0 0.134064 0 0.917809 0 0 0.143898 0 0.980809 0 0 0.146969 0 0.978581 0 0 0.123865 0.141639 0 0.982541 0
74
+ H H26 1 0.64665270 0.20739062 0.19307562 1 0 0.134193 0 0.917969 0 0 0.143974 0 0.980968 0 0 0.147041 0 0.978741 0 0 0.123956 0.141721 0 0.982689 0
75
+ H H27 1 0.14662637 0.29261640 0.30694118 1 0 0.134064 0 0.917744 0 0 0.143879 0 0.980758 0 0 0.146949 0 0.97853 0 0 0.123861 0.141621 0 0.982489 0
76
+ H H28 1 0.55476688 0.92552968 0.82427992 1 0 0.115158 0 0.931698 0 0 0.123931 0 0.997756 0 0 0.125799 0 0.997466 0 0 0.117689 0.122541 0 0.99813 0
77
+ H H29 1 0.05482176 0.57441094 0.67572320 1 0 0.114981 0 0.93195 0 0 0.123721 0 0.998014 0 0 0.125582 0 0.997728 0 0 0.117608 0.122333 0 0.998385 0
78
+ H H30 1 0.44520650 0.07444168 0.17573125 1 0 0.115201 0 0.931743 0 0 0.123957 0 0.997782 0 0 0.125818 0 0.997499 0 0 0.117719 0.122571 0 0.99815 0
79
+ H H31 1 0.94520187 0.42558998 0.32428282 1 0 0.115009 0 0.932026 0 0 0.123766 0 0.998078 0 0 0.125626 0 0.997794 0 0 0.117642 0.122379 0 0.998445 0
80
+ H H32 1 0.14552306 0.51807466 0.84043812 1 0 0.431834 0 0.873641 0 0 0.399239 0 0.939519 0 0 0.41009 0 0.924069 0 0 0.294086 0.391632 0 0.950319 0
81
+ H H33 1 0.64551481 0.98191042 0.65955980 1 0 0.431837 0 0.873685 0 0 0.399252 0 0.939529 0 0 0.4101 0 0.924086 0 0 0.294082 0.391646 0 0.950329 0
82
+ H H34 1 0.85446417 0.48192166 0.15956268 1 0 0.431761 0 0.873761 0 0 0.399162 0 0.93965 0 0 0.410012 0 0.924201 0 0 0.294036 0.391555 0 0.950451 0
83
+ H H35 1 0.35451229 0.01808009 0.34044142 1 0 0.431831 0 0.873678 0 0 0.399235 0 0.939551 0 0 0.410088 0 0.924097 0 0 0.294073 0.391628 0 0.950352 0
84
+ H H36 1 0.29879844 0.38874488 0.80993965 1 0 0.4376 0 0.793881 0 0 0.420242 0 0.845362 0 0 0.42892 0 0.835824 0 0 0.330288 0.414002 0 0.852339 0
85
+ H H37 1 0.79877775 0.11123080 0.69006791 1 0 0.437685 0 0.793847 0 0 0.42042 0 0.845193 0 0 0.429101 0 0.835644 0 0 0.330348 0.414181 0 0.85217 0
86
+ H H38 1 0.70119746 0.61124586 0.19007051 1 0 0.437498 0 0.793987 0 0 0.420214 0 0.845356 0 0 0.428893 0 0.835814 0 0 0.330261 0.413976 0 0.852331 0
87
+ H H39 1 0.20122682 0.88876360 0.30993321 1 0 0.437668 0 0.793819 0 0 0.420304 0 0.845293 0 0 0.428976 0 0.835767 0 0 0.330331 0.414065 0 0.852268 0
88
+ C C40 1 0.78422212 0.33916255 0.91310447 1 0 0.685735 0 3.887823 0 0 0.636579 0 4.195998 0 0 0.669578 0 4.189392 0 0 0.203563 0.614072 0 4.199788 0
89
+ C C41 1 0.28423659 0.16083957 0.58688833 1 0 0.685667 0 3.887704 0 0 0.636606 0 4.195777 0 0 0.669604 0 4.189176 0 0 0.203585 0.614104 0 4.199558 0
90
+ C C42 1 0.21577378 0.66084593 0.08689976 1 0 0.685599 0 3.888319 0 0 0.636509 0 4.196392 0 0 0.669501 0 4.189793 0 0 0.203571 0.614011 0 4.200173 0
91
+ C C43 1 0.71577664 0.83915892 0.41309225 1 0 0.685459 0 3.888459 0 0 0.636436 0 4.196433 0 0 0.669426 0 4.189845 0 0 0.203636 0.613936 0 4.200215 0
92
+ C C44 1 0.97390635 0.28921435 0.95533827 1 0 -0.175249 0 3.618805 0 0 -0.234622 0 3.864281 0 0 -0.236603 0 3.871707 0 0 -0.056879 -0.233255 0 3.859426 0
93
+ C C45 1 0.47393218 0.21078383 0.54465795 1 0 -0.175192 0 3.618701 0 0 -0.234552 0 3.864074 0 0 -0.236522 0 3.871469 0 0 -0.056797 -0.233185 0 3.859213 0
94
+ C C46 1 0.02607915 0.71078374 0.04466114 1 0 -0.175057 0 3.618426 0 0 -0.234456 0 3.863772 0 0 -0.236437 0 3.871203 0 0 -0.056799 -0.233085 0 3.858922 0
95
+ C C47 1 0.52610011 0.78922359 0.45533829 1 0 -0.175084 0 3.618616 0 0 -0.234444 0 3.864015 0 0 -0.236421 0 3.871444 0 0 -0.05686 -0.233074 0 3.859142 0
96
+ C C48 1 0.22363326 0.11035732 0.88211481 1 0 0.14506 0 3.494005 0 0 0.071771 0 3.754576 0 0 0.087855 0 3.76235 0 0 0.174354 0.061226 0 3.749396 0
97
+ C C49 1 0.72367157 0.38962275 0.61787741 1 0 0.145198 0 3.493769 0 0 0.071791 0 3.754475 0 0 0.08789 0 3.762236 0 0 0.174319 0.061222 0 3.749313 0
98
+ C C50 1 0.77634878 0.88964359 0.11788387 1 0 0.145022 0 3.494155 0 0 0.07154 0 3.754715 0 0 0.087638 0 3.762482 0 0 0.174308 0.060983 0 3.749543 0
99
+ C C51 1 0.27634686 0.61038191 0.38212011 1 0 0.145179 0 3.493675 0 0 0.071786 0 3.75444 0 0 0.087883 0 3.762209 0 0 0.174343 0.061217 0 3.749277 0
100
+ C C52 1 0.90177835 0.04284826 0.92498768 1 0 -0.034691 0 3.650038 0 0 -0.081633 0 3.923528 0 0 -0.079905 0 3.941241 0 0 0.015391 -0.082818 0 3.911934 0
101
+ C C53 1 0.40182442 0.45716136 0.57500968 1 0 -0.034444 0 3.65014 0 0 -0.081386 0 3.923493 0 0 -0.07966 0 3.941205 0 0 0.015423 -0.082559 0 3.911889 0
102
+ C C54 1 0.09820542 0.95715704 0.07501463 1 0 -0.034652 0 3.650312 0 0 -0.081688 0 3.923733 0 0 -0.079963 0 3.941444 0 0 0.015411 -0.082864 0 3.912129 0
103
+ C C55 1 0.59818535 0.54283983 0.42498378 1 0 -0.034457 0 3.650186 0 0 -0.081363 0 3.923539 0 0 -0.079644 0 3.941257 0 0 0.015501 -0.082526 0 3.911925 0
104
+ C C56 1 0.01522292 0.93270713 0.88481818 1 0 -0.035408 0 3.627356 0 0 -0.0835 0 3.898059 0 0 -0.081433 0 3.91473 0 0 0.01513 -0.084992 0 3.887287 0
105
+ C C57 1 0.51528949 0.56727814 0.61518090 1 0 -0.035584 0 3.627693 0 0 -0.083631 0 3.898427 0 0 -0.081572 0 3.915111 0 0 0.015072 -0.085128 0 3.887653 0
106
+ C C58 1 0.98475392 0.06728346 0.11518356 1 0 -0.035258 0 3.627699 0 0 -0.083355 0 3.898354 0 0 -0.08129 0 3.915032 0 0 0.015179 -0.084846 0 3.887577 0
107
+ C C59 1 0.48471335 0.43271605 0.38481861 1 0 -0.035359 0 3.627766 0 0 -0.08342 0 3.89845 0 0 -0.081356 0 3.915135 0 0 0.015109 -0.084926 0 3.88768 0
108
+ C C60 1 0.37675244 0.89685929 0.80699967 1 0 -0.166895 0 3.610126 0 0 -0.224798 0 3.852855 0 0 -0.226243 0 3.859398 0 0 -0.051503 -0.223723 0 3.848508 0
109
+ C C61 1 0.87682934 0.60311267 0.69299382 1 0 -0.166839 0 3.610395 0 0 -0.224659 0 3.8531 0 0 -0.226103 0 3.859631 0 0 -0.051444 -0.22359 0 3.848746 0
110
+ C C62 1 0.62321574 0.10313271 0.19300537 1 0 -0.167107 0 3.610207 0 0 -0.224949 0 3.852872 0 0 -0.2264 0 3.859411 0 0 -0.051581 -0.223879 0 3.848524 0
111
+ C C63 1 0.12317523 0.39688401 0.30700964 1 0 -0.166809 0 3.610014 0 0 -0.224663 0 3.852798 0 0 -0.226081 0 3.859269 0 0 -0.051508 -0.223599 0 3.848452 0
112
+ C C64 1 0.34007791 0.90905387 0.72981085 1 0 0.693767 0 3.860829 0 0 0.645902 0 4.157809 0 0 0.679029 0 4.150729 0 0 0.2182 0.623386 0 4.16183 0
113
+ C C65 1 0.84012012 0.59094433 0.77018705 1 0 0.693731 0 3.861031 0 0 0.645946 0 4.157889 0 0 0.679073 0 4.150803 0 0 0.218143 0.623434 0 4.161912 0
114
+ C C66 1 0.65994052 0.09094577 0.27019294 1 0 0.693993 0 3.860215 0 0 0.646185 0 4.157082 0 0 0.679307 0 4.150002 0 0 0.218254 0.623674 0 4.161105 0
115
+ C C67 1 0.15988271 0.40905820 0.22980919 1 0 0.693791 0 3.860604 0 0 0.64595 0 4.157553 0 0 0.679073 0 4.150474 0 0 0.218216 0.623439 0 4.161572 0
116
+ N N68 1 0.03450575 0.15153188 0.92253257 1 0 -0.003248 0 3.616025 0 0 0.08477 0 3.837376 0 0 0.071531 0 3.863489 0 0 -0.225417 0.093478 0 3.819668 0
117
+ N N69 1 0.53452136 0.34846289 0.57746370 1 0 -0.003411 0 3.616069 0 0 0.084712 0 3.837355 0 0 0.071478 0 3.863449 0 0 -0.225452 0.093419 0 3.81966 0
118
+ N N70 1 0.96547802 0.84846911 0.07746665 1 0 -0.003308 0 3.61606 0 0 0.08494 0 3.837215 0 0 0.071699 0 3.863322 0 0 -0.225365 0.093651 0 3.819503 0
119
+ N N71 1 0.46549533 0.65154453 0.42253255 1 0 -0.003425 0 3.616045 0 0 0.084565 0 3.837537 0 0 0.071327 0 3.863637 0 0 -0.225495 0.093276 0 3.819824 0
120
+ N N72 1 0.21480254 0.97715929 0.85882171 1 0 -0.009289 0 3.594368 0 0 0.079847 0 3.816192 0 0 0.066708 0 3.841294 0 0 -0.229497 0.088419 0 3.799236 0
121
+ N N73 1 0.71486524 0.52281734 0.64117543 1 0 -0.009148 0 3.594578 0 0 0.079794 0 3.8167 0 0 0.066644 0 3.841814 0 0 -0.229409 0.088374 0 3.799742 0
122
+ N N74 1 0.78517603 0.02283229 0.14118014 1 0 -0.009275 0 3.594653 0 0 0.079952 0 3.816387 0 0 0.066802 0 3.841499 0 0 -0.229463 0.088528 0 3.799432 0
123
+ N N75 1 0.28514106 0.47718421 0.35882804 1 0 -0.009365 0 3.594488 0 0 0.079683 0 3.816484 0 0 0.06653 0 3.8416 0 0 -0.22947 0.088262 0 3.799527 0
124
+ Cl Cl76 1 0.51481812 0.77273559 0.94813524 1 0 -0.591235 0 0.900111 0 0 -0.523097 0 1.177669 0 0 -0.540746 0 1.153261 0 0 -0.299558 -0.510254 0 1.19443 0
125
+ Cl Cl77 1 0.01482438 0.72727309 0.55186380 1 0 -0.591179 0 0.900035 0 0 -0.523069 0 1.177637 0 0 -0.540702 0 1.153203 0 0 -0.299547 -0.510227 0 1.194402 0
126
+ Cl Cl78 1 0.48517259 0.22727424 0.05187911 1 0 -0.59124 0 0.900153 0 0 -0.523092 0 1.177716 0 0 -0.540718 0 1.153269 0 0 -0.299573 -0.510253 0 1.194489 0
127
+ Cl Cl79 1 0.98519405 0.27273645 0.44813373 1 0 -0.591215 0 0.900127 0 0 -0.523117 0 1.177745 0 0 -0.540762 0 1.153323 0 0 -0.299558 -0.510267 0 1.194505 0
128
+ O O80 1 0.74446369 0.46405124 0.94172195 1 0 -0.65628 0 2.068259 0 0 -0.577824 0 2.347101 0 0 -0.608434 0 2.331755 0 0 -0.331376 -0.556288 0 2.356947 0
129
+ O O81 1 0.24445784 0.03595331 0.55826481 1 0 -0.656283 0 2.068102 0 0 -0.577906 0 2.346968 0 0 -0.608524 0 2.331622 0 0 -0.331492 -0.55637 0 2.356812 0
130
+ O O82 1 0.25552008 0.53594563 0.05826842 1 0 -0.656339 0 2.06787 0 0 -0.577966 0 2.346753 0 0 -0.608581 0 2.331411 0 0 -0.331507 -0.556426 0 2.356593 0
131
+ O O83 1 0.75556579 0.96405213 0.44173121 1 0 -0.65632 0 2.067878 0 0 -0.577931 0 2.346681 0 0 -0.608544 0 2.331338 0 0 -0.331489 -0.55639 0 2.356519 0
132
+ O O84 1 0.68807405 0.26547458 0.85858238 1 0 -0.628737 0 1.876611 0 0 -0.589237 0 2.089591 0 0 -0.610797 0 2.08004 0 0 -0.342369 -0.574208 0 2.095805 0
133
+ O O85 1 0.18809630 0.23451701 0.64141365 1 0 -0.628701 0 1.876772 0 0 -0.589256 0 2.089727 0 0 -0.610813 0 2.080176 0 0 -0.342385 -0.574236 0 2.095939 0
134
+ O O86 1 0.31190105 0.73450617 0.14141146 1 0 -0.628537 0 1.877659 0 0 -0.589089 0 2.090668 0 0 -0.610632 0 2.081106 0 0 -0.342268 -0.574068 0 2.096879 0
135
+ O O87 1 0.81189440 0.76547973 0.35858299 1 0 -0.628421 0 1.8777 0 0 -0.589002 0 2.090647 0 0 -0.610548 0 2.081099 0 0 -0.342295 -0.573986 0 2.096862 0
136
+ O O88 1 0.50689958 0.87256262 0.68624349 1 0 -0.647005 0 1.994333 0 0 -0.592574 0 2.22087 0 0 -0.616562 0 2.209399 0 0 -0.320651 -0.575725 0 2.228244 0
137
+ O O89 1 0.00690965 0.62743857 0.81375745 1 0 -0.646822 0 1.994872 0 0 -0.592424 0 2.221368 0 0 -0.616421 0 2.209907 0 0 -0.320529 -0.575574 0 2.228738 0
138
+ O O90 1 0.49313791 0.12743880 0.31377361 1 0 -0.647138 0 1.993847 0 0 -0.592749 0 2.2204 0 0 -0.61674 0 2.208928 0 0 -0.320725 -0.575909 0 2.227798 0
139
+ O O91 1 0.99308452 0.37256142 0.18624165 1 0 -0.646821 0 1.994728 0 0 -0.592402 0 2.22127 0 0 -0.616398 0 2.209809 0 0 -0.320545 -0.575547 0 2.228633 0
140
+ O O92 1 0.14426699 0.95206042 0.71533610 1 0 -0.641489 0 2.060388 0 0 -0.578136 0 2.32865 0 0 -0.605657 0 2.312992 0 0 -0.322538 -0.558962 0 2.338843 0
141
+ O O93 1 0.64427034 0.54795756 0.78465967 1 0 -0.641588 0 2.060071 0 0 -0.57827 0 2.328314 0 0 -0.605793 0 2.312647 0 0 -0.322594 -0.55909 0 2.338498 0
142
+ O O94 1 0.85575664 0.04794799 0.28466026 1 0 -0.641549 0 2.060305 0 0 -0.578239 0 2.328574 0 0 -0.605754 0 2.312912 0 0 -0.322576 -0.559058 0 2.338756 0
143
+ O O95 1 0.35571343 0.45205934 0.21533447 1 0 -0.641604 0 2.060255 0 0 -0.578263 0 2.32857 0 0 -0.605785 0 2.3129 0 0 -0.322624 -0.559087 0 2.338771 0
144
+ O O96 1 0.25687720 0.45483482 0.85487340 1 0 -0.795158 0 1.894703 0 0 -0.727509 0 2.099295 0 0 -0.749987 0 2.068136 0 0 -0.550515 -0.711763 0 2.120915 0
145
+ O O97 1 0.75685562 0.04515724 0.64513019 1 0 -0.795206 0 1.894669 0 0 -0.727688 0 2.099206 0 0 -0.750168 0 2.068052 0 0 -0.550534 -0.711941 0 2.120825 0
146
+ O O98 1 0.74311524 0.54516327 0.14513336 1 0 -0.794974 0 1.894782 0 0 -0.7274 0 2.099276 0 0 -0.74988 0 2.068124 0 0 -0.550436 -0.711656 0 2.120893 0
147
+ O O99 1 0.24316108 0.95483844 0.35487316 1 0 -0.795168 0 1.894579 0 0 -0.727519 0 2.099253 0 0 -0.749999 0 2.068094 0 0 -0.55052 -0.711766 0 2.120871 0
qmof_database/relaxed_structures/qmof-46598be.cif ADDED
@@ -0,0 +1,197 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH42C24(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.53236256
5
+ _cell_length_b 9.51931877
6
+ _cell_length_c 15.08074343
7
+ _cell_angle_alpha 81.39934390
8
+ _cell_angle_beta 84.65735070
9
+ _cell_angle_gamma 83.54833533
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH42C24(NO)4
12
+ _chemical_formula_sum 'Zn2 H84 C48 N8 O8'
13
+ _cell_volume 1340.43182820
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 0.25723473 0.49406742 0.75242248 1 0 0.905492 0 1.872662 0 0 0.722422 0 2.28939 0 0 0.764174 0 2.249755 0 0 0.687865 0.693922 0 2.314863 0
49
+ Zn Zn1 1 0.74275765 0.50594046 0.24757770 1 0 0.905378 0 1.872799 0 0 0.722412 0 2.289427 0 0 0.76417 0 2.249797 0 0 0.687854 0.69392 0 2.314897 0
50
+ H H2 1 0.10779657 0.57677723 0.88237950 1 0 0.259543 0 0.960896 0 0 0.247595 0 1.02064 0 0 0.25483 0 1.015441 0 0 0.28201 0.242398 0 1.024375 0
51
+ H H3 1 0.89219851 0.42322528 0.11762631 1 0 0.259632 0 0.960852 0 0 0.247644 0 1.020664 0 0 0.25488 0 1.015466 0 0 0.282036 0.24245 0 1.024392 0
52
+ H H4 1 0.16433123 0.75335670 0.69132350 1 0 0.250765 0 0.898121 0 0 0.247735 0 0.943904 0 0 0.25222 0 0.941746 0 0 0.300622 0.244337 0 0.945909 0
53
+ H H5 1 0.83566558 0.24664906 0.30867660 1 0 0.250805 0 0.898085 0 0 0.247787 0 0.943861 0 0 0.25227 0 0.941705 0 0 0.300651 0.24439 0 0.945863 0
54
+ H H6 1 0.39920206 0.41757218 0.61895856 1 0 0.259496 0 0.961761 0 0 0.247515 0 1.021585 0 0 0.254761 0 1.016393 0 0 0.282008 0.242332 0 1.025314 0
55
+ H H7 1 0.60079834 0.58242931 0.38104171 1 0 0.259489 0 0.961785 0 0 0.2475 0 1.021622 0 0 0.254747 0 1.016432 0 0 0.281983 0.242315 0 1.025356 0
56
+ H H8 1 0.33874125 0.23189996 0.81747812 1 0 0.248076 0 0.899462 0 0 0.246368 0 0.943333 0 0 0.250669 0 0.941405 0 0 0.300581 0.243073 0 0.945235 0
57
+ H H9 1 0.66126235 0.76811119 0.18251709 1 0 0.248179 0 0.899349 0 0 0.246444 0 0.943243 0 0 0.250755 0 0.941311 0 0 0.300566 0.243144 0 0.945154 0
58
+ H H10 1 0.40115982 0.61752314 0.90827852 1 0 0.037181 0 0.929957 0 0 0.053174 0 0.99052 0 0 0.053118 0 0.990937 0 0 0.105134 0.052915 0 0.990354 0
59
+ H H11 1 0.59884110 0.38247304 0.09171888 1 0 0.037224 0 0.929945 0 0 0.053166 0 0.990563 0 0 0.053107 0 0.990982 0 0 0.105125 0.052908 0 0.990399 0
60
+ H H12 1 0.14685627 0.81672734 0.84135968 1 0 0.084634 0 0.932913 0 0 0.10002 0 0.996319 0 0 0.101857 0 0.995011 0 0 0.09591 0.098495 0 0.997728 0
61
+ H H13 1 0.85314604 0.18327628 0.15864226 1 0 0.084602 0 0.93298 0 0 0.100055 0 0.99634 0 0 0.101897 0 0.995025 0 0 0.095905 0.098522 0 0.997765 0
62
+ H H14 1 0.29858882 0.87617113 0.87628482 1 0 0.070877 0 0.960465 0 0 0.08859 0 1.025675 0 0 0.088677 0 1.026912 0 0 0.092688 0.088806 0 1.023938 0
63
+ H H15 1 0.70141718 0.12382718 0.12371540 1 0 0.070856 0 0.960479 0 0 0.088588 0 1.025701 0 0 0.088677 0 1.026941 0 0 0.092697 0.088805 0 1.023962 0
64
+ H H16 1 0.34341961 0.90408636 0.72087170 1 0 0.038938 0 0.947277 0 0 0.056031 0 1.013775 0 0 0.056419 0 1.013772 0 0 0.089823 0.055464 0 1.014252 0
65
+ H H17 1 0.65657657 0.09591514 0.27912684 1 0 0.038904 0 0.947336 0 0 0.055999 0 1.013822 0 0 0.056385 0 1.013822 0 0 0.089814 0.055434 0 1.014294 0
66
+ H H18 1 0.44689215 0.74164829 0.75658669 1 0 0.071529 0 0.927746 0 0 0.0894 0 0.989297 0 0 0.090043 0 0.989139 0 0 0.107103 0.088956 0 0.989273 0
67
+ H H19 1 0.55310496 0.25835428 0.24341103 1 0 0.071482 0 0.927768 0 0 0.089357 0 0.98931 0 0 0.090001 0 0.989152 0 0 0.107075 0.088919 0 0.989282 0
68
+ H H20 1 0.24965830 0.58730316 0.05845694 1 0 0.108177 0 0.981775 0 0 0.127827 0 1.047272 0 0 0.128273 0 1.049102 0 0 0.089588 0.127231 0 1.04634 0
69
+ H H21 1 0.75034738 0.41269834 0.94154366 1 0 0.108075 0 0.981808 0 0 0.127799 0 1.047226 0 0 0.128245 0 1.049058 0 0 0.089591 0.1272 0 1.046293 0
70
+ H H22 1 0.12690411 0.72686625 0.01173693 1 0 0.103254 0 0.961423 0 0 0.126597 0 1.021583 0 0 0.127558 0 1.022213 0 0 0.088951 0.126002 0 1.020714 0
71
+ H H23 1 0.87310370 0.27313524 0.98826686 1 0 0.103223 0 0.961336 0 0 0.126588 0 1.021489 0 0 0.12755 0 1.022115 0 0 0.088935 0.125991 0 1.020624 0
72
+ H H24 1 0.30122345 0.76155610 0.02827152 1 0 0.097835 0 0.969817 0 0 0.120526 0 1.031556 0 0 0.121616 0 1.031815 0 0 0.086887 0.118877 0 1.032623 0
73
+ H H25 1 0.69878455 0.23844328 0.97172847 1 0 0.097811 0 0.969812 0 0 0.120482 0 1.031597 0 0 0.121574 0 1.031859 0 0 0.086871 0.118832 0 1.032661 0
74
+ H H26 1 0.45055631 0.67096105 0.61455107 1 0 0.050456 0 0.924029 0 0 0.064322 0 0.984123 0 0 0.064145 0 0.985286 0 0 0.111528 0.064466 0 0.983099 0
75
+ H H27 1 0.54944094 0.32904043 0.38545072 1 0 0.050447 0 0.924001 0 0 0.064321 0 0.984075 0 0 0.064145 0 0.985237 0 0 0.111557 0.064467 0 0.983052 0
76
+ H H28 1 0.37499893 0.93174563 0.57376634 1 0 0.065937 0 0.952102 0 0 0.082659 0 1.017474 0 0 0.083641 0 1.017597 0 0 0.087673 0.082706 0 1.015929 0
77
+ H H29 1 0.62499420 0.06825478 0.42623382 1 0 0.065975 0 0.952096 0 0 0.082719 0 1.017457 0 0 0.083703 0 1.017578 0 0 0.087691 0.082766 0 1.01591 0
78
+ H H30 1 0.39588723 0.83871054 0.47977762 1 0 0.084166 0 0.932429 0 0 0.104482 0 0.990121 0 0 0.10562 0 0.989875 0 0 0.096609 0.103302 0 0.990696 0
79
+ H H31 1 0.60410918 0.16128881 0.52022309 1 0 0.084145 0 0.932478 0 0 0.104472 0 0.990156 0 0 0.105607 0 0.989916 0 0 0.096597 0.103293 0 0.990729 0
80
+ H H32 1 0.10950169 0.92088377 0.58039941 1 0 0.04708 0 0.939828 0 0 0.067172 0 1.000394 0 0 0.068028 0 1.000215 0 0 0.08266 0.066432 0 1.000746 0
81
+ H H33 1 0.89049226 0.07911879 0.41959917 1 0 0.047042 0 0.939771 0 0 0.067163 0 1.000343 0 0 0.068029 0 1.000154 0 0 0.082671 0.066421 0 1.000698 0
82
+ H H34 1 0.17432457 0.00378651 0.47466179 1 0 0.059482 0 0.944781 0 0 0.082666 0 0.998677 0 0 0.083113 0 0.999328 0 0 0.08893 0.081863 0 0.99915 0
83
+ H H35 1 0.82567224 0.99620860 0.52533465 1 0 0.059443 0 0.944743 0 0 0.082647 0 0.998654 0 0 0.083097 0 0.999301 0 0 0.088927 0.081844 0 0.999128 0
84
+ H H36 1 0.18283246 0.77866423 0.41010754 1 0 0.072795 0 0.942763 0 0 0.090769 0 1.003799 0 0 0.092143 0 1.003155 0 0 0.089834 0.089856 0 1.0041 0
85
+ H H37 1 0.81715680 0.22133296 0.58989447 1 0 0.07279 0 0.942666 0 0 0.090769 0 1.003738 0 0 0.092148 0 1.003095 0 0 0.089838 0.089854 0 1.004043 0
86
+ H H38 1 0.00943711 0.82308032 0.45812053 1 0 0.054041 0 0.968834 0 0 0.071327 0 1.035928 0 0 0.071521 0 1.037345 0 0 0.083693 0.071142 0 1.035059 0
87
+ H H39 1 0.99055530 0.17691688 0.54188129 1 0 0.053975 0 0.968716 0 0 0.071272 0 1.035847 0 0 0.071469 0 1.037266 0 0 0.083662 0.071088 0 1.034976 0
88
+ H H40 1 0.09053082 0.56459563 0.49598339 1 0 0.06608 0 0.96162 0 0 0.084216 0 1.026608 0 0 0.084754 0 1.027099 0 0 0.091093 0.083886 0 1.026413 0
89
+ H H41 1 0.90945942 0.43540259 0.50402245 1 0 0.066076 0 0.961586 0 0 0.084248 0 1.026584 0 0 0.084787 0 1.027076 0 0 0.09112 0.083922 0 1.026384 0
90
+ H H42 1 0.05508582 0.64463392 0.59454056 1 0 0.081033 0 0.953013 0 0 0.097613 0 1.01434 0 0 0.098942 0 1.014373 0 0 0.091604 0.096612 0 1.014244 0
91
+ H H43 1 0.94491156 0.35536647 0.40546398 1 0 0.08094 0 0.95314 0 0 0.097594 0 1.014407 0 0 0.098922 0 1.01444 0 0 0.091575 0.096594 0 1.01431 0
92
+ H H44 1 0.34524609 0.58802913 0.49407076 1 0 0.053668 0 0.941507 0 0 0.06603 0 1.002799 0 0 0.066709 0 1.003128 0 0 0.103109 0.065383 0 1.002537 0
93
+ H H45 1 0.65475009 0.41197237 0.50592844 1 0 0.053656 0 0.941518 0 0 0.066022 0 1.0028 0 0 0.066702 0 1.00313 0 0 0.103106 0.065376 0 1.002539 0
94
+ H H46 1 0.10579806 0.37287122 0.59544263 1 0 0.039336 0 0.927098 0 0 0.055493 0 0.987115 0 0 0.055393 0 0.987586 0 0 0.106784 0.055252 0 0.98691 0
95
+ H H47 1 0.89420143 0.62712918 0.40456111 1 0 0.039369 0 0.927045 0 0 0.055502 0 0.987108 0 0 0.055401 0 0.987578 0 0 0.106789 0.055259 0 0.986904 0
96
+ H H48 1 0.35994476 0.17518817 0.66420511 1 0 0.083062 0 0.93066 0 0 0.099213 0 0.992829 0 0 0.101018 0 0.991607 0 0 0.095678 0.097679 0 0.994261 0
97
+ H H49 1 0.64006081 0.82481440 0.33579540 1 0 0.083009 0 0.930675 0 0 0.099164 0 0.992859 0 0 0.100983 0 0.991614 0 0 0.095666 0.097631 0 0.994291 0
98
+ H H50 1 0.20922874 0.11494885 0.62856849 1 0 0.072664 0 0.960122 0 0 0.090678 0 1.024716 0 0 0.090728 0 1.026081 0 0 0.093757 0.090996 0 1.022759 0
99
+ H H51 1 0.79077536 0.88504733 0.37143004 1 0 0.072673 0 0.960117 0 0 0.090717 0 1.024677 0 0 0.090762 0 1.026044 0 0 0.093783 0.091034 0 1.022722 0
100
+ H H52 1 0.05915223 0.25214181 0.74703944 1 0 0.07413 0 0.929442 0 0 0.091274 0 0.991108 0 0 0.092075 0 0.990786 0 0 0.10795 0.090722 0 0.991192 0
101
+ H H53 1 0.94085115 0.74785115 0.25296142 1 0 0.074084 0 0.929541 0 0 0.09124 0 0.991195 0 0 0.09204 0 0.990873 0 0 0.107942 0.090688 0 0.991281 0
102
+ H H54 1 0.15936834 0.08787183 0.78322165 1 0 0.039979 0 0.944896 0 0 0.057936 0 1.010022 0 0 0.0583 0 1.010075 0 0 0.091026 0.057291 0 1.010596 0
103
+ H H55 1 0.84063977 0.91212647 0.21677910 1 0 0.039998 0 0.94488 0 0 0.057915 0 1.010065 0 0 0.058273 0 1.010118 0 0 0.091025 0.057271 0 1.010633 0
104
+ H H56 1 0.25907082 0.40321322 0.44590160 1 0 0.10812 0 0.976489 0 0 0.12772 0 1.041848 0 0 0.128238 0 1.043562 0 0 0.090048 0.127097 0 1.040912 0
105
+ H H57 1 0.74091771 0.59678076 0.55410075 1 0 0.108174 0 0.976397 0 0 0.127741 0 1.041809 0 0 0.128262 0 1.043523 0 0 0.090042 0.127115 0 1.04087 0
106
+ H H58 1 0.20933014 0.22806366 0.47587852 1 0 0.098476 0 0.970521 0 0 0.120296 0 1.032905 0 0 0.121415 0 1.033089 0 0 0.086064 0.118644 0 1.033936 0
107
+ H H59 1 0.79065502 0.77193244 0.52412386 1 0 0.098535 0 0.970461 0 0 0.120316 0 1.032883 0 0 0.121433 0 1.033068 0 0 0.086073 0.118667 0 1.033911 0
108
+ H H60 1 0.38229122 0.26489193 0.49367643 1 0 0.102841 0 0.963795 0 0 0.126193 0 1.024074 0 0 0.127204 0 1.024604 0 0 0.088975 0.125571 0 1.023226 0
109
+ H H61 1 0.61769718 0.73510313 0.50632318 1 0 0.102888 0 0.963681 0 0 0.126293 0 1.023894 0 0 0.127304 0 1.024424 0 0 0.089011 0.12567 0 1.023047 0
110
+ H H62 1 0.05148436 0.32604262 0.88667433 1 0 0.051685 0 0.925452 0 0 0.065039 0 0.986206 0 0 0.064951 0 0.987274 0 0 0.111417 0.065129 0 0.985249 0
111
+ H H63 1 0.94851481 0.67395033 0.11332680 1 0 0.051653 0 0.925518 0 0 0.065014 0 0.986272 0 0 0.064932 0 0.987325 0 0 0.111395 0.065094 0 0.985339 0
112
+ H H64 1 0.11828163 0.06403592 0.93153285 1 0 0.0682 0 0.948958 0 0 0.084072 0 1.014676 0 0 0.085081 0 1.014859 0 0 0.088334 0.084047 0 1.013238 0
113
+ H H65 1 0.88172384 0.93595707 0.06846457 1 0 0.068169 0 0.948955 0 0 0.08409 0 1.014627 0 0 0.085095 0 1.01482 0 0 0.088366 0.084066 0 1.01318 0
114
+ H H66 1 0.09381207 0.16052011 0.02408335 1 0 0.08527 0 0.931817 0 0 0.104418 0 0.990806 0 0 0.1056 0 0.990541 0 0 0.095945 0.103312 0 0.991275 0
115
+ H H67 1 0.90619667 0.83947181 0.97591529 1 0 0.085224 0 0.931819 0 0 0.104457 0 0.9907 0 0 0.105678 0 0.990386 0 0 0.095956 0.103308 0 0.991223 0
116
+ H H68 1 0.31017733 0.98960059 0.03731286 1 0 0.060453 0 0.940427 0 0 0.084098 0 0.992953 0 0 0.084502 0 0.993706 0 0 0.089268 0.083382 0 0.993294 0
117
+ H H69 1 0.68983934 0.01039569 0.96267760 1 0 0.06054 0 0.940397 0 0 0.084167 0 0.992947 0 0 0.084574 0 0.993693 0 0 0.089273 0.083446 0 0.993296 0
118
+ H H70 1 0.38307162 0.06520218 0.93176431 1 0 0.045303 0 0.94593 0 0 0.064861 0 1.0089 0 0 0.065783 0 1.008525 0 0 0.082444 0.064073 0 1.009374 0
119
+ H H71 1 0.61693797 0.93480154 0.06822657 1 0 0.045401 0 0.945991 0 0 0.064981 0 1.008902 0 0 0.065872 0 1.008564 0 0 0.08247 0.06419 0 1.009374 0
120
+ H H72 1 0.48136440 0.16524091 0.05323946 1 0 0.054126 0 0.965499 0 0 0.071676 0 1.031521 0 0 0.071944 0 1.032821 0 0 0.082723 0.071435 0 1.030718 0
121
+ H H73 1 0.51864324 0.83476169 0.94675760 1 0 0.05412 0 0.965628 0 0 0.071709 0 1.031596 0 0 0.071976 0 1.032898 0 0 0.082746 0.071467 0 1.030794 0
122
+ H H74 1 0.30751331 0.21765950 0.09759991 1 0 0.072983 0 0.945332 0 0 0.090315 0 1.006558 0 0 0.091717 0 1.00591 0 0 0.089056 0.089325 0 1.00695 0
123
+ H H75 1 0.69249097 0.78233457 0.90239550 1 0 0.072999 0 0.945438 0 0 0.090356 0 1.006635 0 0 0.091755 0 1.005993 0 0 0.089059 0.089366 0 1.007026 0
124
+ H H76 1 0.44538206 0.33929999 0.91302254 1 0 0.078084 0 0.9508 0 0 0.09421 0 1.013786 0 0 0.095566 0 1.013713 0 0 0.090028 0.09315 0 1.013808 0
125
+ H H77 1 0.55461663 0.66070792 0.08697592 1 0 0.078012 0 0.950705 0 0 0.094154 0 1.01371 0 0 0.095504 0 1.013638 0 0 0.089999 0.093095 0 1.01373 0
126
+ H H78 1 0.41102132 0.42470126 0.00934938 1 0 0.066978 0 0.962152 0 0 0.085442 0 1.026647 0 0 0.086039 0 1.027064 0 0 0.091988 0.085114 0 1.026444 0
127
+ H H79 1 0.58897393 0.57529916 0.99065131 1 0 0.066997 0 0.962018 0 0 0.085456 0 1.026555 0 0 0.086063 0 1.02696 0 0 0.092004 0.085126 0 1.026357 0
128
+ H H80 1 0.15407509 0.40727631 0.00964032 1 0 0.054304 0 0.942162 0 0 0.067296 0 1.002483 0 0 0.067959 0 1.002863 0 0 0.103828 0.066703 0 1.002115 0
129
+ H H81 1 0.84592271 0.59271982 0.99036193 1 0 0.054273 0 0.942252 0 0 0.067313 0 1.002536 0 0 0.067974 0 1.002914 0 0 0.103835 0.066723 0 1.002165 0
130
+ H H82 1 0.82266923 0.38945883 0.68986142 1 0 0.108625 0 0.956955 0 0 0.11578 0 1.023097 0 0 0.120176 0 1.020062 0 0 0.100649 0.113141 0 1.024565 0
131
+ H H83 1 0.17734995 0.61053515 0.31015097 1 0 0.108665 0 0.956944 0 0 0.115755 0 1.023135 0 0 0.12015 0 1.020104 0 0 0.100637 0.113118 0 1.024603 0
132
+ H H84 1 0.68564069 0.60774575 0.81091031 1 0 0.10721 0 0.959338 0 0 0.114307 0 1.026364 0 0 0.118646 0 1.023282 0 0 0.100437 0.111729 0 1.027834 0
133
+ H H85 1 0.31436334 0.39228146 0.18907809 1 0 0.107164 0 0.959416 0 0 0.114302 0 1.026381 0 0 0.11862 0 1.023322 0 0 0.100443 0.111724 0 1.027853 0
134
+ C C86 1 0.28703189 0.65236374 0.91287904 1 0 0.210569 0 3.589768 0 0 0.194876 0 3.833876 0 0 0.199393 0 3.850104 0 0 -0.001146 0.191678 0 3.823275 0
135
+ C C87 1 0.71297096 0.34763455 0.08712270 1 0 0.210499 0 3.589774 0 0 0.194879 0 3.833894 0 0 0.199405 0 3.850112 0 0 -0.001103 0.191678 0 3.823295 0
136
+ C C88 1 0.26191593 0.78992065 0.84612090 1 0 -0.19687 0 3.655272 0 0 -0.239097 0 3.915663 0 0 -0.241353 0 3.928946 0 0 -0.162691 -0.237842 0 3.906593 0
137
+ C C89 1 0.73808796 0.21007766 0.15387878 1 0 -0.196804 0 3.655245 0 0 -0.239163 0 3.915757 0 0 -0.241409 0 3.929012 0 0 -0.162721 -0.237904 0 3.90668 0
138
+ C C90 1 0.33764963 0.79208419 0.75209112 1 0 0.047326 0 3.644258 0 0 -0.014612 0 3.913538 0 0 -0.010205 0 3.925539 0 0 -0.072227 -0.017716 0 3.906247 0
139
+ C C91 1 0.66235182 0.20791731 0.24790842 1 0 0.047335 0 3.644336 0 0 -0.014554 0 3.913602 0 0 -0.010148 0 3.925615 0 0 -0.072202 -0.017656 0 3.906301 0
140
+ C C92 1 0.23865103 0.68305615 0.00833461 1 0 -0.347472 0 3.666839 0 0 -0.431221 0 3.909432 0 0 -0.434313 0 3.920786 0 0 -0.248943 -0.428464 0 3.902355 0
141
+ C C93 1 0.76135476 0.31694429 0.99166675 1 0 -0.347376 0 3.666738 0 0 -0.431164 0 3.909294 0 0 -0.434265 0 3.92064 0 0 -0.248937 -0.428399 0 3.902212 0
142
+ C C94 1 0.33888992 0.70712797 0.60357347 1 0 0.106176 0 3.569569 0 0 0.085881 0 3.812695 0 0 0.088865 0 3.829018 0 0 0.003209 0.083992 0 3.800939 0
143
+ C C95 1 0.66110733 0.29287351 0.39642765 1 0 0.106292 0 3.569523 0 0 0.086044 0 3.812609 0 0 0.089029 0 3.82893 0 0 0.00328 0.084154 0 3.800849 0
144
+ C C96 1 0.32973065 0.85161131 0.54249048 1 0 -0.167761 0 3.679236 0 0 -0.215377 0 3.944196 0 0 -0.216797 0 3.957614 0 0 -0.167517 -0.214335 0 3.933668 0
145
+ C C97 1 0.67026343 0.14839017 0.45750952 1 0 -0.167895 0 3.679214 0 0 -0.215539 0 3.944208 0 0 -0.216961 0 3.957626 0 0 -0.167541 -0.214492 0 3.933674 0
146
+ C C98 1 0.17762557 0.90103990 0.51916295 1 0 -0.096092 0 3.703827 0 0 -0.136348 0 3.970853 0 0 -0.137132 0 3.98582 0 0 -0.166068 -0.135155 0 3.960126 0
147
+ C C99 1 0.82236977 0.09895946 0.48083650 1 0 -0.095955 0 3.70346 0 0 -0.136268 0 3.970621 0 0 -0.137055 0 3.985596 0 0 -0.166081 -0.135072 0 3.959886 0
148
+ C C100 1 0.11927598 0.78878119 0.47411817 1 0 -0.112071 0 3.69246 0 0 -0.152788 0 3.956102 0 0 -0.153924 0 3.970952 0 0 -0.171997 -0.151535 0 3.945169 0
149
+ C C101 1 0.88071444 0.21121493 0.52588454 1 0 -0.111967 0 3.692122 0 0 -0.152733 0 3.955981 0 0 -0.153888 0 3.970852 0 0 -0.171979 -0.151481 0 3.945048 0
150
+ C C102 1 0.12699061 0.64290089 0.53304881 1 0 -0.158046 0 3.652307 0 0 -0.2012 0 3.907575 0 0 -0.202958 0 3.921831 0 0 -0.168611 -0.199733 0 3.89781 0
151
+ C C103 1 0.87300393 0.35709629 0.46695487 1 0 -0.158012 0 3.652327 0 0 -0.201306 0 3.907747 0 0 -0.203059 0 3.922002 0 0 -0.168611 -0.199838 0 3.89798 0
152
+ C C104 1 0.27900402 0.59425716 0.55767207 1 0 0.108498 0 3.555613 0 0 0.090359 0 3.79178 0 0 0.093089 0 3.807997 0 0 -0.0022 0.088584 0 3.780527 0
153
+ C C105 1 0.72099333 0.40574326 0.44232848 1 0 0.108499 0 3.555551 0 0 0.090397 0 3.791694 0 0 0.09313 0 3.80791 0 0 -0.002228 0.088621 0 3.780443 0
154
+ C C106 1 0.22003392 0.33864324 0.59143241 1 0 0.2106 0 3.586023 0 0 0.194587 0 3.830865 0 0 0.199198 0 3.846974 0 0 -0.000434 0.191434 0 3.820244 0
155
+ C C107 1 0.77996554 0.66135719 0.40856801 1 0 0.210686 0 3.58593 0 0 0.19463 0 3.830885 0 0 0.199237 0 3.846999 0 0 -0.000441 0.191476 0 3.820268 0
156
+ C C108 1 0.24495380 0.20163860 0.65875151 1 0 -0.194888 0 3.65274 0 0 -0.23738 0 3.913632 0 0 -0.239591 0 3.926715 0 0 -0.162601 -0.236282 0 3.904708 0
157
+ C C109 1 0.75504914 0.79835864 0.34124833 1 0 -0.194877 0 3.65264 0 0 -0.237389 0 3.913596 0 0 -0.239589 0 3.926645 0 0 -0.162633 -0.236289 0 3.904664 0
158
+ C C110 1 0.16750627 0.19975441 0.75238573 1 0 0.044609 0 3.643375 0 0 -0.017137 0 3.912541 0 0 -0.01282 0 3.924448 0 0 -0.072748 -0.020139 0 3.905332 0
159
+ C C111 1 0.83249760 0.80024391 0.24761263 1 0 0.044693 0 3.643421 0 0 -0.017058 0 3.912596 0 0 -0.012728 0 3.924509 0 0 -0.072718 -0.020057 0 3.905383 0
160
+ C C112 1 0.27021807 0.30760113 0.49620724 1 0 -0.347924 0 3.668002 0 0 -0.431 0 3.910808 0 0 -0.434057 0 3.921934 0 0 -0.248946 -0.428196 0 3.903611 0
161
+ C C113 1 0.72977129 0.69239500 0.50379354 1 0 -0.348124 0 3.667808 0 0 -0.43115 0 3.910586 0 0 -0.434211 0 3.921712 0 0 -0.248972 -0.428342 0 3.903385 0
162
+ C C114 1 0.16141660 0.28674858 0.90061107 1 0 0.106671 0 3.566235 0 0 0.085927 0 3.809436 0 0 0.088854 0 3.825724 0 0 0.00375 0.08404 0 3.797864 0
163
+ C C115 1 0.83858517 0.71324974 0.09938742 1 0 0.106685 0 3.566413 0 0 0.085913 0 3.809637 0 0 0.088849 0 3.825945 0 0 0.003777 0.08403 0 3.798048 0
164
+ C C116 1 0.16339666 0.14378216 0.96324967 1 0 -0.170072 0 3.675591 0 0 -0.215563 0 3.939211 0 0 -0.217144 0 3.952803 0 0 -0.167404 -0.214414 0 3.928677 0
165
+ C C117 1 0.83661090 0.85621085 0.03674629 1 0 -0.170013 0 3.675548 0 0 -0.215574 0 3.939159 0 0 -0.217176 0 3.952742 0 0 -0.167446 -0.214399 0 3.928631 0
166
+ C C118 1 0.31259733 0.09032190 0.99099282 1 0 -0.09554 0 3.698607 0 0 -0.136719 0 3.965128 0 0 -0.13743 0 3.980087 0 0 -0.166991 -0.135626 0 3.954452 0
167
+ C C119 1 0.68741166 0.90967754 0.00899981 1 0 -0.095613 0 3.698641 0 0 -0.136782 0 3.965196 0 0 -0.137481 0 3.980168 0 0 -0.166913 -0.135675 0 3.954493 0
168
+ C C120 1 0.37308496 0.20255140 0.03497255 1 0 -0.111432 0 3.688192 0 0 -0.150303 0 3.949 0 0 -0.151492 0 3.963932 0 0 -0.169666 -0.149016 0 3.938101 0
169
+ C C121 1 0.62691761 0.79744908 0.96502171 1 0 -0.111502 0 3.688236 0 0 -0.150433 0 3.949158 0 0 -0.151621 0 3.964081 0 0 -0.169709 -0.149145 0 3.938255 0
170
+ C C122 1 0.37216440 0.34612048 0.97360520 1 0 -0.156505 0 3.651841 0 0 -0.200289 0 3.907145 0 0 -0.202113 0 3.9215 0 0 -0.166657 -0.198763 0 3.89731 0
171
+ C C123 1 0.62783377 0.65388210 0.02639245 1 0 -0.156341 0 3.651397 0 0 -0.200184 0 3.906885 0 0 -0.202007 0 3.92123 0 0 -0.166667 -0.198658 0 3.897051 0
172
+ C C124 1 0.22201640 0.39866168 0.94692476 1 0 0.106113 0 3.559684 0 0 0.087699 0 3.796131 0 0 0.090483 0 3.812232 0 0 -0.004283 0.085869 0 3.784895 0
173
+ C C125 1 0.77798095 0.60133874 0.05307513 1 0 0.106016 0 3.55972 0 0 0.087604 0 3.79623 0 0 0.090388 0 3.812333 0 0 -0.004285 0.085777 0 3.784992 0
174
+ C C126 1 0.58953356 0.42118658 0.71533385 1 0 0.658715 0 3.953221 0 0 0.616424 0 4.248094 0 0 0.649673 0 4.239383 0 0 0.190721 0.593895 0 4.253409 0
175
+ C C127 1 0.41048030 0.57880744 0.28467224 1 0 0.658776 0 3.95311 0 0 0.616379 0 4.248142 0 0 0.64963 0 4.239436 0 0 0.190694 0.593852 0 4.253456 0
176
+ C C128 1 0.73776821 0.44956295 0.72634742 1 0 -0.175869 0 3.689251 0 0 -0.192735 0 3.940769 0 0 -0.19753 0 3.954423 0 0 -0.095033 -0.189778 0 3.931207 0
177
+ C C129 1 0.26224083 0.55043742 0.27366369 1 0 -0.176005 0 3.688717 0 0 -0.192743 0 3.940253 0 0 -0.197542 0 3.953908 0 0 -0.095116 -0.189787 0 3.930691 0
178
+ C C130 1 0.91901594 0.57433998 0.78567374 1 0 0.651767 0 3.963697 0 0 0.608978 0 4.260212 0 0 0.642078 0 4.251583 0 0 0.18612 0.586574 0 4.265472 0
179
+ C C131 1 0.08097454 0.42567641 0.21432976 1 0 0.651629 0 3.963915 0 0 0.608911 0 4.260388 0 0 0.642012 0 4.251759 0 0 0.186209 0.586507 0 4.265635 0
180
+ C C132 1 0.77031764 0.54731837 0.77446717 1 0 -0.175452 0 3.693632 0 0 -0.192422 0 3.945188 0 0 -0.197084 0 3.958931 0 0 -0.094519 -0.189579 0 3.935588 0
181
+ C C133 1 0.22968977 0.45268638 0.22552773 1 0 -0.17523 0 3.693103 0 0 -0.192221 0 3.944568 0 0 -0.196866 0 3.958321 0 0 -0.094396 -0.189379 0 3.934968 0
182
+ N N134 1 0.21377322 0.53725656 0.88668180 1 0 -0.472199 0 3.16844 0 0 -0.400108 0 3.411913 0 0 -0.41835 0 3.419598 0 0 -0.485505 -0.387772 0 3.406505 0
183
+ N N135 1 0.78622299 0.46274490 0.11332139 1 0 -0.472116 0 3.168167 0 0 -0.400094 0 3.411783 0 0 -0.418339 0 3.419463 0 0 -0.485553 -0.387757 0 3.406378 0
184
+ N N136 1 0.26797302 0.71246279 0.69492956 1 0 -0.424095 0 3.225682 0 0 -0.352535 0 3.476432 0 0 -0.369337 0 3.486101 0 0 -0.484878 -0.340681 0 3.469715 0
185
+ N N137 1 0.73202285 0.28754190 0.30507069 1 0 -0.424094 0 3.225726 0 0 -0.352605 0 3.476543 0 0 -0.369409 0 3.486213 0 0 -0.484946 -0.340774 0 3.46988 0
186
+ N N138 1 0.29228041 0.45482352 0.61710192 1 0 -0.475176 0 3.165081 0 0 -0.402914 0 3.409056 0 0 -0.421224 0 3.416756 0 0 -0.487612 -0.390646 0 3.403738 0
187
+ N N139 1 0.70772104 0.54517799 0.38289696 1 0 -0.475245 0 3.165116 0 0 -0.402949 0 3.409077 0 0 -0.421274 0 3.416797 0 0 -0.48757 -0.390677 0 3.403757 0
188
+ N N140 1 0.23705668 0.27734180 0.81082981 1 0 -0.423378 0 3.226888 0 0 -0.352204 0 3.478533 0 0 -0.368868 0 3.488172 0 0 -0.485062 -0.340507 0 3.471844 0
189
+ N N141 1 0.76294370 0.72265971 0.18916847 1 0 -0.423585 0 3.226992 0 0 -0.352306 0 3.478496 0 0 -0.369007 0 3.488159 0 0 -0.485108 -0.340611 0 3.471803 0
190
+ O O142 1 0.48963437 0.47562551 0.76652352 1 0 -0.658497 0 2.013765 0 0 -0.597959 0 2.272002 0 0 -0.623519 0 2.261083 0 0 -0.33449 -0.580166 0 2.277836 0
191
+ O O143 1 0.51036361 0.52436853 0.23347427 1 0 -0.658595 0 2.013877 0 0 -0.598069 0 2.272184 0 0 -0.623627 0 2.261265 0 0 -0.334543 -0.580277 0 2.27802 0
192
+ O O144 1 0.57367010 0.34724271 0.65398764 1 0 -0.637888 0 1.900347 0 0 -0.595821 0 2.12083 0 0 -0.617926 0 2.111126 0 0 -0.342819 -0.580444 0 2.127064 0
193
+ O O145 1 0.42634893 0.65276205 0.34601051 1 0 -0.63778 0 1.900302 0 0 -0.595692 0 2.120859 0 0 -0.617799 0 2.111157 0 0 -0.342688 -0.580315 0 2.127093 0
194
+ O O146 1 0.01884257 0.51343963 0.73775128 1 0 -0.657022 0 2.013557 0 0 -0.59755 0 2.268846 0 0 -0.62278 0 2.258363 0 0 -0.331172 -0.580031 0 2.274425 0
195
+ O O147 1 0.98116334 0.48655973 0.26225149 1 0 -0.656845 0 2.013798 0 0 -0.597555 0 2.269191 0 0 -0.62278 0 2.258707 0 0 -0.331254 -0.580038 0 2.274763 0
196
+ O O148 1 0.93518212 0.65333175 0.84432810 1 0 -0.639141 0 1.899705 0 0 -0.59683 0 2.120669 0 0 -0.61887 0 2.110827 0 0 -0.34388 -0.581502 0 2.126981 0
197
+ O O149 1 0.06480370 0.34667826 0.15567030 1 0 -0.639249 0 1.899742 0 0 -0.596899 0 2.120632 0 0 -0.618946 0 2.110789 0 0 -0.343965 -0.581574 0 2.126952 0
qmof_database/relaxed_structures/qmof-4b8c0f7.cif ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_GdH20C21N4O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.88841357
5
+ _cell_length_b 11.53028900
6
+ _cell_length_c 13.53791187
7
+ _cell_angle_alpha 67.07115115
8
+ _cell_angle_beta 86.46451270
9
+ _cell_angle_gamma 76.39790207
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural GdH20C21N4O9
12
+ _chemical_formula_sum 'Gd2 H40 C42 N8 O18'
13
+ _cell_volume 1380.93995911
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
+ Gd Gd0 1 0.23675235 0.02929873 0.00262093 1 2.210038 0 1.458818 2.100258 0 2.187298 0
35
+ Gd Gd1 1 0.76324589 0.97070164 0.99738059 1 2.210029 0 1.458807 2.100197 0 2.187396 0
36
+ H H2 1 0.99280499 0.62564846 0.45111041 1 0.125959 0 0.106692 0.074139 0 1.022706 0
37
+ H H3 1 0.00719068 0.37434213 0.54888639 1 0.126007 0 0.106649 0.074154 0 1.022819 0
38
+ H H4 1 0.03687272 0.74925715 0.25974244 1 0.123388 0 0.111142 0.1226 0 1.023234 0
39
+ H H5 1 0.96312628 0.25074028 0.74025635 1 0.123374 0 0.111131 0.122592 0 1.023251 0
40
+ H H6 1 0.45305626 0.50818468 0.31320551 1 0.145861 0 0.109045 0.117305 0 1.030098 0
41
+ H H7 1 0.54694554 0.49181372 0.68679210 1 0.146089 0 0.109064 0.117316 0 1.030088 0
42
+ H H8 1 0.29305251 0.33770522 0.66230354 1 0.135175 0 0.115652 0.130765 0 1.002895 0
43
+ H H9 1 0.70694852 0.66229220 0.33769369 1 0.135096 0 0.115665 0.130777 0 1.002896 0
44
+ H H10 1 0.70368361 0.08698574 0.70618143 1 0.110887 0 0.107515 0.112119 0 1.049581 0
45
+ H H11 1 0.29631591 0.91301364 0.29381816 1 0.110875 0 0.107514 0.112127 0 1.049551 0
46
+ H H12 1 0.73295787 0.19586167 0.50822501 1 0.083693 0 0.107534 0.078286 0 0.996264 0
47
+ H H13 1 0.26704540 0.80413481 0.49177540 1 0.083716 0 0.107547 0.078312 0 0.996288 0
48
+ H H14 1 0.32319417 0.11099595 0.54349661 1 0.074855 0 0.109291 0.077821 0 0.993911 0
49
+ H H15 1 0.67680837 0.88900346 0.45650506 1 0.074882 0 0.109276 0.077794 0 0.993849 0
50
+ H H16 1 0.25235451 0.07390658 0.73283426 1 0.130061 0 0.113772 0.118646 0 1.043314 0
51
+ H H17 1 0.74764471 0.92608990 0.26716706 1 0.130002 0 0.113757 0.118627 0 1.043301 0
52
+ H H18 1 0.89873804 0.95426352 0.66585003 1 0.125006 0 0.105047 0.10545 0 1.062638 0
53
+ H H19 1 0.10125800 0.04574165 0.33414701 1 0.124791 0 0.105038 0.105431 0 1.062641 0
54
+ H H20 1 0.49321591 0.37915677 0.11288798 1 0.061805 0 0.112894 0.132948 0 0.963612 0
55
+ H H21 1 0.50678690 0.62084556 0.88711417 1 0.061861 0 0.112925 0.132989 0 0.963612 0
56
+ H H22 1 0.32807357 0.48964069 0.08211115 1 0.086325 0 0.104546 0.121858 0 1.001818 0
57
+ H H23 1 0.67193251 0.51036068 0.91789119 1 0.086346 0 0.104549 0.121865 0 1.00178 0
58
+ H H24 1 0.38357552 0.38539739 0.00963804 1 0.123478 0 0.117725 0.144932 0 0.990659 0
59
+ H H25 1 0.61643062 0.61460784 0.99036152 1 0.123238 0 0.117723 0.144911 0 0.990676 0
60
+ H H26 1 0.23771161 0.38024707 0.27446470 1 0.050865 0 0.103671 0.122292 0 0.991079 0
61
+ H H27 1 0.76228794 0.61975619 0.72553432 1 0.050885 0 0.10369 0.122315 0 0.991081 0
62
+ H H28 1 0.41119756 0.28528382 0.30727481 1 0.065353 0 0.107374 0.127412 0 0.988845 0
63
+ H H29 1 0.58880348 0.71471752 0.69272554 1 0.065364 0 0.107379 0.127404 0 0.988866 0
64
+ H H30 1 0.26850026 0.20768349 0.32666739 1 0.087459 0 0.106892 0.118751 0 1.029583 0
65
+ H H31 1 0.73149902 0.79231685 0.67333114 1 0.087463 0 0.106863 0.118717 0 1.029614 0
66
+ H H32 1 0.23309225 0.13905209 0.20729970 1 0.095911 0 0.125717 0.051862 0 1.036758 0
67
+ H H33 1 0.76690403 0.86095212 0.79269840 1 0.095839 0 0.125705 0.05185 0 1.036789 0
68
+ H H34 1 0.04069844 0.27544006 0.97125005 1 0.595631 0 0.329454 0.411974 0 0.869952 0
69
+ H H35 1 0.95929886 0.72456415 0.02874727 1 0.595667 0 0.329451 0.411986 0 0.869897 0
70
+ H H36 1 0.95800862 0.20822030 0.91953159 1 0.642374 0 0.30096 0.399794 0 0.940095 0
71
+ H H37 1 0.04198814 0.79178198 0.08046787 1 0.642392 0 0.300973 0.399807 0 0.940084 0
72
+ H H38 1 0.48871638 0.89371543 0.93448704 1 0.623676 0 0.303396 0.382337 0 0.956445 0
73
+ H H39 1 0.51128014 0.10628782 0.06551211 1 0.62366 0 0.303404 0.382328 0 0.956466 0
74
+ H H40 1 0.40610899 0.78852943 0.00569247 1 0.634603 0 0.290292 0.381119 0 0.967194 0
75
+ H H41 1 0.59388926 0.21147092 0.99430758 1 0.634595 0 0.290324 0.381204 0 0.967087 0
76
+ C C42 1 0.28497939 0.71122745 0.15771747 1 1.571127 0 0.220492 0.587416 0 4.179772 0
77
+ C C43 1 0.71501885 0.28877292 0.84228406 1 1.571145 0 0.220528 0.587421 0 4.17978 0
78
+ C C44 1 0.09462767 0.60274360 0.41834938 1 0.529108 0 0.041731 0.093843 0 4.001018 0
79
+ C C45 1 0.90537057 0.39725285 0.58164830 1 0.529186 0 0.041716 0.093727 0 4.001125 0
80
+ C C46 1 0.11872330 0.67188816 0.31113360 1 -0.125902 0 -0.082524 -0.141532 0 3.930077 0
81
+ C C47 1 0.88127520 0.32811122 0.68886603 1 -0.125895 0 -0.082466 -0.141468 0 3.930167 0
82
+ C C48 1 0.24967430 0.63818683 0.27147104 1 -0.044738 0 -0.008902 -0.011334 0 3.983401 0
83
+ C C49 1 0.75032876 0.36181452 0.72852996 1 -0.044495 0 -0.008937 -0.01137 0 3.983535 0
84
+ C C50 1 0.34975843 0.53670569 0.34087570 1 0.012555 0 -0.076227 -0.173535 0 3.936423 0
85
+ C C51 1 0.65024513 0.46329371 0.65912446 1 0.012138 0 -0.076212 -0.173474 0 3.936418 0
86
+ C C52 1 0.31576649 0.47201411 0.44723892 1 0.483524 0 0.116011 0.167354 0 3.999729 0
87
+ C C53 1 0.68423478 0.52798235 0.55275936 1 0.483844 0 0.115969 0.167323 0 3.999734 0
88
+ C C54 1 0.41937986 0.36203231 0.52246553 1 0.484994 0 0.116803 0.165467 0 3.998613 0
89
+ C C55 1 0.58062219 0.63796511 0.47753166 1 0.484902 0 0.116813 0.165421 0 3.998687 0
90
+ C C56 1 0.39212300 0.30337641 0.63160941 1 0.018653 0 -0.068892 -0.15681 0 3.883571 0
91
+ C C57 1 0.60788057 0.69662298 0.36838927 1 0.018558 0 -0.0689 -0.156828 0 3.883602 0
92
+ C C58 1 0.49445989 0.20188496 0.69901337 1 -0.061884 0 -0.002723 -0.004293 0 3.94069 0
93
+ C C59 1 0.50554087 0.79811346 0.30098722 1 -0.061785 0 -0.002747 -0.004327 0 3.940617 0
94
+ C C60 1 0.62043175 0.16318342 0.65501385 1 -0.049266 0 -0.082734 -0.149915 0 3.945746 0
95
+ C C61 1 0.37957184 0.83681986 0.34498647 1 -0.049198 0 -0.082745 -0.149906 0 3.94574 0
96
+ C C62 1 0.63681509 0.22538429 0.54519382 1 0.540498 0 0.041068 0.095558 0 4.014809 0
97
+ C C63 1 0.36318923 0.77461609 0.45480671 1 0.540551 0 0.041074 0.095477 0 4.014841 0
98
+ C C64 1 0.47122594 0.13235027 0.81632126 1 1.597486 0 0.241865 0.655653 0 4.119553 0
99
+ C C65 1 0.52877283 0.86765202 0.18367812 1 1.59749 0 0.241891 0.655718 0 4.119392 0
100
+ C C66 1 0.22934858 0.07555373 0.57356667 1 0.51283 0 0.042982 0.091737 0 4.003345 0
101
+ C C67 1 0.77065396 0.92444567 0.42643352 1 0.512874 0 0.042973 0.091725 0 4.003263 0
102
+ C C68 1 0.19121560 0.05480948 0.67909735 1 -0.071097 0 -0.072983 -0.130867 0 3.909347 0
103
+ C C69 1 0.80878416 0.94518893 0.32090255 1 -0.071089 0 -0.072924 -0.130754 0 3.909248 0
104
+ C C70 1 0.06977931 0.01061509 0.71402962 1 -0.032787 0 0.001431 0.003777 0 3.949103 0
105
+ C C71 1 0.93022145 0.98938334 0.28597098 1 -0.032831 0 0.001382 0.003581 0 3.949137 0
106
+ C C72 1 0.99380408 0.98849850 0.64257086 1 0.026018 0 -0.076362 -0.161472 0 3.917914 0
107
+ C C73 1 0.00619596 0.01150282 0.35742806 1 0.026266 0 -0.076336 -0.161431 0 3.917832 0
108
+ C C74 1 0.04007873 0.01155607 0.53850081 1 0.49081 0 0.1153 0.167028 0 4.011431 0
109
+ C C75 1 0.95992004 0.98844623 0.46150005 1 0.454263 0 0.115361 0.167126 0 4.011356 0
110
+ C C76 1 0.01860111 0.99052728 0.82499714 1 1.58968 0 0.238567 0.646625 0 4.159394 0
111
+ C C77 1 0.98140186 0.00946632 0.17500647 1 1.589192 0 0.238713 0.647085 0 4.159036 0
112
+ C C78 1 0.38511445 0.39320933 0.08755421 1 0.233592 0 -0.130004 -0.273526 0 3.871496 0
113
+ C C79 1 0.61488861 0.60679202 0.91244678 1 0.233739 0 -0.130016 -0.273491 0 3.871493 0
114
+ C C80 1 0.30936685 0.29128332 0.27485090 1 0.27347 0 -0.12923 -0.276619 0 3.885376 0
115
+ C C81 1 0.69063368 0.70871605 0.72514791 1 0.273425 0 -0.129217 -0.276545 0 3.885404 0
116
+ C C82 1 0.27722631 0.20918658 0.14036651 1 1.359318 0 0.180208 0.307332 0 4.09117 0
117
+ C C83 1 0.72277097 0.79081764 0.85963228 1 1.359278 0 0.180256 0.30746 0 4.091105 0
118
+ N N84 1 0.53941053 0.32210324 0.47964385 1 -1.222562 0 -0.31484 -0.299267 0 3.316674 0
119
+ N N85 1 0.46059074 0.67789322 0.52035443 1 -1.222532 0 -0.314835 -0.29917 0 3.316698 0
120
+ N N86 1 0.18975125 0.50488208 0.48562141 1 -1.204383 0 -0.311787 -0.295324 0 3.311317 0
121
+ N N87 1 0.81024572 0.49511143 0.51437435 1 -1.204839 0 -0.311736 -0.295266 0 3.311134 0
122
+ N N88 1 0.15664706 0.05532463 0.50387931 1 -1.195399 0 -0.31334 -0.303166 0 3.323568 0
123
+ N N89 1 0.84335350 0.94467864 0.49611967 1 -1.195434 0 -0.31337 -0.30321 0 3.323617 0
124
+ N N90 1 0.32263284 0.29410535 0.16615713 1 -1.207618 0 -0.274135 0.045098 0 3.7104 0
125
+ N N91 1 0.67736820 0.70589599 0.83384321 1 -1.207447 0 -0.274217 0.04488 0 3.710424 0
126
+ O O92 1 0.39780023 0.66927321 0.12160421 1 -1.166721 0 -0.2971 -0.517566 0 2.143619 0
127
+ O O93 1 0.60219729 0.33073005 0.87839564 1 -1.166829 0 -0.297114 -0.517586 0 2.143546 0
128
+ O O94 1 0.19525312 0.81626867 0.10313886 1 -1.213259 0 -0.389146 -0.679202 0 2.348708 0
129
+ O O95 1 0.80474536 0.18373073 0.89686372 1 -1.213234 0 -0.389207 -0.679235 0 2.348761 0
130
+ O O96 1 0.57665604 0.05274647 0.87430928 1 -1.223352 0 -0.403487 -0.712327 0 2.386654 0
131
+ O O97 1 0.42334223 0.94725778 0.12569242 1 -1.223398 0 -0.403513 -0.712334 0 2.386591 0
132
+ O O98 1 0.34923663 0.15117460 0.85045815 1 -1.178628 0 -0.371189 -0.623764 0 2.239045 0
133
+ O O99 1 0.65076162 0.84882576 0.14954264 1 -1.178596 0 -0.371202 -0.623788 0 2.238977 0
134
+ O O100 1 0.05123271 0.22450630 0.92744700 1 -1.214012 0 -0.622692 -0.825948 0 2.066338 0
135
+ O O101 1 0.94876452 0.77549405 0.07255383 1 -1.214063 0 -0.622702 -0.825966 0 2.066245 0
136
+ O O102 1 0.39634423 0.87451807 0.94302367 1 -1.260884 0 -0.64205 -0.849545 0 2.089903 0
137
+ O O103 1 0.60365227 0.12548520 0.05697695 1 -1.260853 0 -0.642074 -0.849582 0 2.089899 0
138
+ O O104 1 0.90124858 0.96142121 0.84744128 1 -1.193047 0 -0.377805 -0.664503 0 2.342307 0
139
+ O O105 1 0.09875511 0.03856950 0.15256401 1 -1.192875 0 -0.377896 -0.664761 0 2.342356 0
140
+ O O106 1 0.09385615 0.00555387 0.88940951 1 -1.200965 0 -0.403598 -0.666434 0 2.3757 0
141
+ O O107 1 0.90614508 0.99444263 0.11059320 1 -1.200633 0 -0.403658 -0.666567 0 2.375596 0
142
+ O O108 1 0.28137336 0.20645593 0.04807927 1 -1.171284 0 -0.352121 -0.542592 0 2.338583 0
143
+ O O109 1 0.71862696 0.79354830 0.95191939 1 -1.171278 0 -0.352097 -0.542608 0 2.338581 0
qmof_database/relaxed_structures/qmof-59256e9.cif ADDED
@@ -0,0 +1,147 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH5C9O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 18.56517859
5
+ _cell_length_b 18.61406989
6
+ _cell_length_c 18.72274331
7
+ _cell_angle_alpha 109.68486521
8
+ _cell_angle_beta 109.40414850
9
+ _cell_angle_gamma 109.19848858
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH5C9O4
12
+ _chemical_formula_sum 'Zn6 H30 C54 O24'
13
+ _cell_volume 4988.34513527
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
+ Zn Zn0 1 0.06297824 0.06539435 0.49995655 1 1.304979 0 0.718177 0.951944 0 2.13279 0
35
+ Zn Zn1 1 0.94375456 0.93349536 0.49803202 1 1.308045 0 0.721016 0.949184 0 2.1645 0
36
+ Zn Zn2 1 0.49965039 0.93081986 0.94025297 1 1.308469 0 0.719897 0.955869 0 2.132664 0
37
+ Zn Zn3 1 0.49456465 0.05885645 0.05769370 1 1.314708 0 0.724157 0.959206 0 2.145702 0
38
+ Zn Zn4 1 0.06321482 0.50414020 0.06404427 1 1.3099 0 0.723352 0.957227 0 2.13746 0
39
+ Zn Zn5 1 0.93446975 0.49631685 0.93519644 1 1.308114 0 0.721795 0.958041 0 2.125518 0
40
+ H H6 1 0.84139220 0.93974395 0.23829424 1 0.084439 0 0.106957 0.111807 0 0.984949 0
41
+ H H7 1 0.18064973 0.91579933 0.37526542 1 0.097849 0 0.111185 0.115143 0 0.983455 0
42
+ H H8 1 0.21716424 0.90382224 0.01406983 1 0.09957 0 0.111285 0.115242 0 0.983709 0
43
+ H H9 1 0.08770900 0.77237016 0.98192519 1 0.08408 0 0.110883 0.114331 0 0.985321 0
44
+ H H10 1 0.23543317 0.63618010 0.98901604 1 0.094796 0 0.109321 0.114869 0 0.98655 0
45
+ H H11 1 0.35888280 0.76162874 0.00686376 1 0.103893 0 0.110622 0.118063 0 0.984455 0
46
+ H H12 1 0.75192576 0.28912824 0.14690697 1 0.073457 0 0.111221 0.115585 0 0.982667 0
47
+ H H13 1 0.86498251 0.39696663 0.13567137 1 0.090788 0 0.109722 0.113929 0 0.984921 0
48
+ H H14 1 0.71841652 0.23386928 0.85517868 1 0.091325 0 0.108929 0.112037 0 0.98744 0
49
+ H H15 1 0.61468971 0.11884771 0.86792819 1 0.080793 0 0.10913 0.113561 0 0.98652 0
50
+ H H16 1 0.63259616 0.03765846 0.46184718 1 0.056077 0 0.099431 0.097631 0 0.999887 0
51
+ H H17 1 0.09996383 0.30928245 0.68932729 1 0.089366 0 0.109502 0.116055 0 0.990996 0
52
+ H H18 1 0.51093924 0.00500602 0.32581138 1 0.066952 0 0.103501 0.101158 0 0.986249 0
53
+ H H19 1 0.52366474 0.97159471 0.19302976 1 0.086694 0 0.098242 0.107903 0 1.035405 0
54
+ H H20 1 0.72921947 0.92818196 0.10943253 1 0.094641 0 0.110073 0.115691 0 0.985262 0
55
+ H H21 1 0.96677814 0.10301425 0.73045000 1 0.108261 0 0.106194 0.115009 0 0.999689 0
56
+ H H22 1 0.09516244 0.41642641 0.80918340 1 0.061306 0 0.10706 0.109718 0 0.984557 0
57
+ H H23 1 0.76894916 0.06976900 0.54326539 1 0.031877 0 0.091483 0.126016 0 0.999161 0
58
+ H H24 1 0.77823119 0.97597936 0.49341605 1 0.052516 0 0.092211 0.138642 0 1.006156 0
59
+ H H25 1 0.84561812 0.07698551 0.50609064 1 0.062631 0 0.090662 0.133026 0 1.008349 0
60
+ H H26 1 0.90207108 0.21615546 0.86468032 1 0.019547 0 0.09447 0.133963 0 0.990712 0
61
+ H H27 1 0.92875597 0.13064793 0.84233326 1 0.049188 0 0.095797 0.13246 0 0.993529 0
62
+ H H28 1 0.10421313 0.81793447 0.60254738 1 0.069869 0 0.110437 0.115096 0 0.985255 0
63
+ H H29 1 0.00443409 0.23566374 0.93848710 1 0.063896 0 0.097989 0.142523 0 0.986925 0
64
+ H H30 1 0.23080787 0.81703047 0.70630259 1 0.095996 0 0.110237 0.113711 0 0.984395 0
65
+ H H31 1 0.37179080 0.09987538 0.84755222 1 0.065182 0 0.109473 0.115246 0 0.985165 0
66
+ H H32 1 0.25171366 0.10019558 0.73551730 1 0.098615 0 0.11016 0.116901 0 0.983871 0
67
+ H H33 1 0.89764692 0.77367538 0.24301270 1 0.086302 0 0.109895 0.115787 0 0.98497 0
68
+ H H34 1 0.89569908 0.64787722 0.13521851 1 0.128867 0 0.110052 0.11624 0 0.985216 0
69
+ H H35 1 0.17861906 0.78390694 0.27606614 1 0.095692 0 0.110772 0.114422 0 0.984322 0
70
+ C C36 1 0.02996542 0.13369069 0.62779668 1 1.521201 0 0.221794 0.600392 0 4.13513 0
71
+ C C37 1 0.06901011 0.34784556 0.79297214 1 0.010211 0 -0.08514 -0.104645 0 4.003269 0
72
+ C C38 1 0.07119041 0.28838322 0.72575214 1 -0.100725 0 -0.082463 -0.095576 0 3.989184 0
73
+ C C39 1 0.85690424 0.97478232 0.38842013 1 1.559492 0 0.224865 0.611288 0 4.136175 0
74
+ C C40 1 0.03346881 0.19975937 0.70299953 1 0.02262 0 -0.020347 -0.034309 0 4.000879 0
75
+ C C41 1 0.16407792 0.87918757 0.65509293 1 -0.019848 0 -0.079596 -0.098293 0 3.972954 0
76
+ C C42 1 0.23413417 0.87871462 0.71307859 1 0.003117 0 -0.078688 -0.095278 0 3.966895 0
77
+ C C43 1 0.30842685 0.95846529 0.78285175 1 -0.026161 0 -0.011223 -0.017064 0 3.962096 0
78
+ C C44 1 0.31419306 0.03848031 0.79206700 1 -0.013005 0 -0.081466 -0.09689 0 3.978689 0
79
+ C C45 1 0.24709026 0.03876144 0.73094842 1 -0.03127 0 -0.08004 -0.092698 0 3.973656 0
80
+ C C46 1 0.17084157 0.95914000 0.66343240 1 -0.010667 0 -0.011325 -0.019486 0 3.969186 0
81
+ C C47 1 0.71460250 0.98463068 0.32536623 1 0.009366 0 0.001363 -0.005624 0 3.872464 0
82
+ C C48 1 0.95865791 0.77631940 0.24777388 1 -0.005763 0 -0.081241 -0.095791 0 3.981103 0
83
+ C C49 1 0.95758512 0.70599454 0.18920122 1 -0.090487 0 -0.080485 -0.092518 0 3.976 0
84
+ C C50 1 0.03703401 0.70807578 0.20079290 1 0.026243 0 -0.012485 -0.019301 0 3.965539 0
85
+ C C51 1 0.03564706 0.92116884 0.38058042 1 1.547035 0 0.219438 0.601447 0 4.140545 0
86
+ C C52 1 0.11745616 0.78316268 0.26812048 1 -0.050051 0 -0.07867 -0.095525 0 3.967455 0
87
+ C C53 1 0.11854547 0.85639591 0.32349533 1 -0.016327 0 -0.078911 -0.098005 0 3.968468 0
88
+ C C54 1 0.03908873 0.85191951 0.31492132 1 -0.06411 0 -0.009613 -0.017875 0 3.966878 0
89
+ C C55 1 0.37027131 0.91073602 0.01998101 1 1.544685 0 0.218999 0.597127 0 4.145458 0
90
+ C C56 1 0.60090989 0.96387844 0.09923320 1 1.536209 0 0.223352 0.613579 0 4.119559 0
91
+ C C57 1 0.61309252 0.13003657 0.01443356 1 1.5348 0 0.223759 0.607622 0 4.134965 0
92
+ C C58 1 0.78387706 0.97054576 0.31811609 1 -0.072511 0 -0.002784 -0.039322 0 3.899624 0
93
+ C C59 1 0.38019707 0.96177282 0.85257946 1 1.524692 0 0.221086 0.60418 0 4.137255 0
94
+ C C60 1 0.08301788 0.61980349 0.97238255 1 1.538885 0 0.218913 0.599832 0 4.138936 0
95
+ C C61 1 0.02618351 0.38529004 0.90742835 1 1.557789 0 0.228256 0.624475 0 4.124041 0
96
+ C C62 1 0.86480956 0.38704735 0.98867649 1 1.53912 0 0.223536 0.608014 0 4.137751 0
97
+ C C63 1 0.09900158 0.96275000 0.60136784 1 1.531296 0 0.219448 0.601685 0 4.139894 0
98
+ C C64 1 0.03216677 0.62949552 0.13796186 1 1.545938 0 0.219647 0.600865 0 4.141882 0
99
+ C C65 1 0.21984869 0.84422920 0.00654915 1 -0.052161 0 -0.078707 -0.097672 0 3.966827 0
100
+ C C66 1 0.14793752 0.77121184 0.98900078 1 -0.035884 0 -0.078352 -0.097328 0 3.968203 0
101
+ C C67 1 0.15392397 0.69646945 0.98269322 1 -0.030983 0 -0.011848 -0.016264 0 3.96183 0
102
+ C C68 1 0.23110056 0.69397219 0.99194092 1 -0.047502 0 -0.080905 -0.094336 0 3.97956 0
103
+ C C69 1 0.78744526 0.94951196 0.24130483 1 -0.005746 0 -0.087795 -0.1092 0 4.004419 0
104
+ C C70 1 0.30010658 0.76406791 0.00354269 1 -0.024391 0 -0.080174 -0.094342 0 3.977133 0
105
+ C C71 1 0.29522307 0.83991046 0.01188009 1 0.014199 0 -0.010761 -0.016332 0 3.959762 0
106
+ C C72 1 0.74628248 0.27685065 0.08357941 1 0.013277 0 -0.078863 -0.095184 0 3.972856 0
107
+ C C73 1 0.80833941 0.33721170 0.07714504 1 -0.017932 0 -0.080266 -0.09432 0 3.971146 0
108
+ C C74 1 0.79772593 0.32195478 0.99470915 1 -0.079651 0 -0.011173 -0.020176 0 3.967507 0
109
+ C C75 1 0.70902707 0.01091880 0.40414483 1 0.014461 0 -0.004974 0.13086 0 3.933792 0
110
+ C C76 1 0.72634658 0.24456032 0.91890093 1 0.013134 0 -0.082316 -0.101603 0 3.982564 0
111
+ C C77 1 0.66807681 0.18122481 0.92591503 1 -0.02734 0 -0.080079 -0.093534 0 3.972337 0
112
+ C C78 1 0.67702928 0.19781194 0.00809594 1 -0.020037 0 -0.010546 -0.018474 0 3.964524 0
113
+ C C79 1 0.63626132 0.01777690 0.40177706 1 -0.077021 0 -0.096167 -0.150324 0 4.00911 0
114
+ C C80 1 0.72426302 0.94248280 0.16852461 1 -0.033645 0 -0.082696 -0.091129 0 4.011783 0
115
+ C C81 1 0.56801937 0.00071056 0.32533880 1 -0.060409 0 -0.095419 -0.077953 0 4.079934 0
116
+ C C82 1 0.57470209 0.98131210 0.25094971 1 0.005166 0 -0.098659 -0.14148 0 4.002729 0
117
+ C C83 1 0.64830493 0.97494522 0.24914640 1 -0.023447 0 0.003542 0.072702 0 3.939728 0
118
+ C C84 1 0.77909550 0.03427136 0.49082579 1 -0.060424 0 -0.244624 -0.415661 0 3.979844 0
119
+ C C85 1 0.95574437 0.20165699 0.86866887 1 -0.045192 0 -0.235892 -0.416214 0 3.973837 0
120
+ C C86 1 0.65710348 0.95741146 0.17258699 1 -0.014621 0 -0.012757 -0.076083 0 3.928751 0
121
+ C C87 1 0.99632574 0.17242267 0.74966740 1 -0.045369 0 -0.082041 -0.151584 0 3.924038 0
122
+ C C88 1 0.99605382 0.23167722 0.81919810 1 0.040113 0 -0.001685 0.14756 0 3.95744 0
123
+ C C89 1 0.03221643 0.32008779 0.83954897 1 -0.058926 0 -0.006823 -0.063084 0 3.904809 0
124
+ O O90 1 0.07754351 0.16287338 0.59630964 1 -1.125657 0 -0.318275 -0.529655 0 2.250481 0
125
+ O O91 1 0.00158312 0.59354361 0.92276549 1 -1.122198 0 -0.317196 -0.526116 0 2.198609 0
126
+ O O92 1 0.07638890 0.41282983 0.98845818 1 -1.132778 0 -0.312775 -0.529693 0 2.228161 0
127
+ O O93 1 0.97969511 0.05276486 0.59871169 1 -1.172985 0 -0.312638 -0.573293 0 2.343568 0
128
+ O O94 1 0.97090427 0.40838207 0.87853278 1 -1.161842 0 -0.309042 -0.564468 0 2.295111 0
129
+ O O95 1 0.94488840 0.41948510 0.04432180 1 -1.167262 0 -0.312763 -0.568058 0 2.314196 0
130
+ O O96 1 0.83696788 0.40506597 0.92777426 1 -1.127098 0 -0.317249 -0.532624 0 2.235706 0
131
+ O O97 1 0.09093383 0.60811724 0.16553119 1 -1.124598 0 -0.318327 -0.528607 0 2.214441 0
132
+ O O98 1 0.96860196 0.58774619 0.06002341 1 -1.186112 0 -0.313326 -0.575665 0 2.339091 0
133
+ O O99 1 0.93463076 0.03277028 0.41656190 1 -1.174015 0 -0.311332 -0.572015 0 2.299532 0
134
+ O O100 1 0.83661764 0.91657962 0.41159431 1 -1.133525 0 -0.312512 -0.525913 0 2.264322 0
135
+ O O101 1 0.39538061 0.99224520 0.06828502 1 -1.132253 0 -0.318894 -0.53127 0 2.199326 0
136
+ O O102 1 0.08940359 0.00322749 0.41344346 1 -1.129553 0 -0.318544 -0.526518 0 2.199005 0
137
+ O O103 1 0.97760399 0.89285690 0.40071353 1 -1.174912 0 -0.311658 -0.573803 0 2.348334 0
138
+ O O104 1 0.12174526 0.02417883 0.58416492 1 -1.174198 0 -0.311692 -0.571851 0 2.322848 0
139
+ O O105 1 0.01870860 0.90445246 0.57003114 1 -1.129773 0 -0.320345 -0.530426 0 2.221745 0
140
+ O O106 1 0.40593968 0.88454056 0.97747836 1 -1.179677 0 -0.311298 -0.575478 0 2.349753 0
141
+ O O107 1 0.57942917 0.91137130 0.02046584 1 -1.133954 0 -0.320718 -0.536318 0 2.221067 0
142
+ O O108 1 0.58020769 0.02354342 0.11907534 1 -1.172144 0 -0.310621 -0.571349 0 2.362601 0
143
+ O O109 1 0.58749835 0.05017737 0.96414801 1 -1.172452 0 -0.313357 -0.567904 0 2.312214 0
144
+ O O110 1 0.58839105 0.15759226 0.06979036 1 -1.12758 0 -0.317164 -0.529332 0 2.235711 0
145
+ O O111 1 0.40462549 0.90422877 0.83163434 1 -1.121786 0 -0.318635 -0.52993 0 2.214227 0
146
+ O O112 1 0.41268687 0.02315305 0.92983546 1 -1.175418 0 -0.313127 -0.574455 0 2.341289 0
147
+ O O113 1 0.10911337 0.58428439 0.01492557 1 -1.178352 0 -0.313798 -0.579646 0 2.350654 0
qmof_database/relaxed_structures/qmof-621adc5.cif ADDED
@@ -0,0 +1,189 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH14C15SN3O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.31348131
5
+ _cell_length_b 11.41759667
6
+ _cell_length_c 17.82378816
7
+ _cell_angle_alpha 98.40519086
8
+ _cell_angle_beta 90.15395220
9
+ _cell_angle_gamma 89.94569344
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH14C15SN3O5
12
+ _chemical_formula_sum 'Co4 H56 C60 S4 N12 O20'
13
+ _cell_volume 2277.61014427
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 0.49999795 0.99999891 0.99999999 1 1.272807 2.603764 0.652472 0.899301 2.824704 2.440461 2.586
35
+ Co Co1 1 0.50000227 0.49999986 0.49999882 1 1.277742 2.609158 0.655268 0.904674 2.831519 2.447947 2.592
36
+ Co Co2 1 0.24680437 0.75056827 0.75043011 1 1.298193 2.61268 0.697278 0.79993 2.851167 2.580261 2.595
37
+ Co Co3 1 0.75319133 0.24942615 0.24956705 1 1.298503 2.612644 0.697364 0.800029 2.851177 2.58054 2.595
38
+ H H4 1 0.55711296 0.94519605 0.83674305 1 0.094938 0.001225 0.117771 0.094021 6.5e-05 1.023857 0.001
39
+ H H5 1 0.66213967 0.66280772 0.84963437 1 0.083157 0.001167 0.111714 0.119738 0.000518 0.978858 0.0
40
+ H H6 1 0.44199470 0.66095690 0.84329116 1 0.115111 0.001742 0.118674 0.086326 0.000533 1.023467 0.001
41
+ H H7 1 0.57331896 0.04673885 0.72273018 1 0.082574 0.000682 0.106157 0.108909 0.000329 1.02409 0.0
42
+ H H8 1 0.21400203 0.57840316 0.86801592 1 0.165002 0.001496 0.119647 0.104775 0.000376 1.028967 0.001
43
+ H H9 1 0.47639506 0.37181032 0.86587074 1 0.060591 0.000833 0.11116 0.119392 0.000381 0.993498 0.0
44
+ H H10 1 0.19238767 0.36457588 0.87214002 1 0.06264 0.000946 0.110498 0.11687 0.000445 0.996081 0.0
45
+ H H11 1 0.47370816 0.25799115 0.97408386 1 0.119569 0.001504 0.120926 0.09568 0.000418 0.992576 0.001
46
+ H H12 1 0.23756446 0.30740374 0.62857388 1 0.080373 0.000883 0.102122 0.0976 0.000362 1.031137 0.0
47
+ H H13 1 0.82813546 0.83365067 0.86716504 1 0.098676 0.001574 0.105778 0.120861 0.000849 1.021315 0.0
48
+ H H14 1 0.25413091 0.52430400 0.63506450 1 0.143374 0.001473 0.116877 0.087263 0.000274 1.055268 0.001
49
+ H H15 1 0.05026777 0.82855766 0.86259255 1 0.148981 0.001526 0.120761 0.104119 0.000417 1.005612 0.001
50
+ H H16 1 0.72276314 0.99992896 0.97841451 1 0.662687 -0.000106 0.284983 0.385199 -8.8e-05 0.96315 0.0
51
+ H H17 1 0.69772901 0.87074612 0.99840905 1 0.592199 0.000646 0.311301 0.37594 0.000298 0.91229 0.0
52
+ H H18 1 0.55527272 0.55539191 0.66378595 1 0.142059 0.001238 0.118155 0.095176 6.7e-05 1.023156 0.001
53
+ H H19 1 0.66142284 0.83767379 0.65057647 1 0.089587 0.00107 0.111993 0.120488 0.000487 0.978567 0.0
54
+ H H20 1 0.44133290 0.84000510 0.65682785 1 0.104235 0.001629 0.118982 0.087109 0.000334 1.026215 0.001
55
+ H H21 1 0.57148168 0.45399199 0.77796237 1 0.078084 0.00069 0.10612 0.108596 0.000324 1.024976 0.0
56
+ H H22 1 0.21928254 0.91994853 0.63157993 1 0.170717 0.001596 0.118678 0.10675 0.000476 1.031456 0.001
57
+ H H23 1 0.47850258 0.12813417 0.63415237 1 0.10544 0.000822 0.111272 0.119838 0.000383 0.994396 0.0
58
+ H H24 1 0.19438397 0.13324525 0.62753800 1 0.093224 0.00101 0.111373 0.117706 0.000484 0.995986 0.0
59
+ H H25 1 0.47608744 0.24182164 0.52583302 1 0.093287 0.001495 0.120923 0.096706 0.000421 0.993752 0.001
60
+ H H26 1 0.23855923 0.19103467 0.87131389 1 0.052417 0.000944 0.102187 0.097803 0.000388 1.030776 0.0
61
+ H H27 1 0.82759476 0.66661440 0.63339761 1 0.108589 0.001525 0.105684 0.121192 0.000837 1.020593 0.0
62
+ H H28 1 0.25931279 0.97470054 0.86500469 1 0.135467 0.001568 0.116451 0.08455 0.0003 1.059427 0.001
63
+ H H29 1 0.04997236 0.67183619 0.63833761 1 0.155327 0.001419 0.121474 0.105917 0.000274 1.006557 0.001
64
+ H H30 1 0.72191096 0.49817956 0.52302460 1 0.652283 -0.00015 0.284593 0.385009 -0.000134 0.964018 0.0
65
+ H H31 1 0.69882583 0.62662050 0.50097228 1 0.577241 0.00066 0.311835 0.377623 0.000288 0.909116 0.0
66
+ H H32 1 0.44288627 0.05480899 0.16325561 1 0.094933 0.001225 0.117796 0.094032 6.5e-05 1.023844 0.001
67
+ H H33 1 0.33785338 0.33720180 0.15036805 1 0.083354 0.001167 0.111748 0.119834 0.000518 0.978816 0.0
68
+ H H34 1 0.55799923 0.33904811 0.15670469 1 0.115069 0.001742 0.118724 0.086369 0.000533 1.023392 0.001
69
+ H H35 1 0.42668470 0.95326802 0.27727201 1 0.082622 0.000682 0.106162 0.108885 0.000329 1.024051 0.0
70
+ H H36 1 0.78599986 0.42158954 0.13198502 1 0.165024 0.001496 0.119615 0.105046 0.000376 1.029224 0.001
71
+ H H37 1 0.52360241 0.62819568 0.13413306 1 0.060693 0.000833 0.111163 0.119354 0.000381 0.993445 0.0
72
+ H H38 1 0.80761863 0.63541497 0.12785571 1 0.062673 0.000946 0.110433 0.116769 0.000445 0.996025 0.0
73
+ H H39 1 0.52628401 0.74200683 0.02591529 1 0.11984 0.001504 0.120941 0.095717 0.000418 0.99259 0.001
74
+ H H40 1 0.76244361 0.69259069 0.37142441 1 0.082216 0.000883 0.102171 0.0977 0.000362 1.031069 0.0
75
+ H H41 1 0.17186113 0.16635181 0.13283956 1 0.09865 0.001575 0.105798 0.120837 0.000849 1.021457 0.0
76
+ H H42 1 0.74587982 0.47568961 0.36493877 1 0.143394 0.001472 0.116873 0.087222 0.000273 1.055223 0.001
77
+ H H43 1 0.94972973 0.17142631 0.13741716 1 0.148724 0.001527 0.120791 0.104111 0.000417 1.005675 0.001
78
+ H H44 1 0.27723345 0.00006375 0.02158699 1 0.662462 -0.000106 0.284952 0.385114 -8.8e-05 0.963235 0.0
79
+ H H45 1 0.30226139 0.12924834 0.00159147 1 0.591946 0.000647 0.311271 0.375955 0.000298 0.912337 0.0
80
+ H H46 1 0.44473093 0.44460869 0.33621064 1 0.141833 0.001238 0.118146 0.095186 6.7e-05 1.023177 0.001
81
+ H H47 1 0.33857375 0.16233573 0.34942595 1 0.08958 0.00107 0.112016 0.120501 0.000487 0.97856 0.0
82
+ H H48 1 0.55866190 0.15999991 0.34316800 1 0.104363 0.001629 0.118942 0.087122 0.000334 1.026299 0.001
83
+ H H49 1 0.42851489 0.54601572 0.22203709 1 0.078431 0.00069 0.106161 0.108656 0.000324 1.024976 0.0
84
+ H H50 1 0.78072112 0.08004949 0.36842204 1 0.170928 0.001596 0.118681 0.103681 0.000471 1.035285 0.001
85
+ H H51 1 0.52150284 0.87187093 0.36585023 1 0.105361 0.000823 0.11127 0.119813 0.000383 0.994389 0.0
86
+ H H52 1 0.80562322 0.86675184 0.37246109 1 0.09342 0.00101 0.111402 0.11775 0.000484 0.9961 0.0
87
+ H H53 1 0.52392064 0.75817637 0.47416839 1 0.093266 0.001495 0.120892 0.096628 0.000421 0.993751 0.001
88
+ H H54 1 0.76144177 0.80896330 0.12868471 1 0.052476 0.000944 0.102154 0.097742 0.000388 1.030779 0.0
89
+ H H55 1 0.17239653 0.33339160 0.36660617 1 0.108569 0.001525 0.105678 0.121172 0.000838 1.020675 0.0
90
+ H H56 1 0.74068557 0.02529746 0.13499559 1 0.135462 0.001568 0.116422 0.084535 0.0003 1.059436 0.001
91
+ H H57 1 0.95001806 0.32815572 0.36167055 1 0.155226 0.001418 0.121465 0.105943 0.000274 1.00658 0.001
92
+ H H58 1 0.27809797 0.50182801 0.47696531 1 0.652254 -0.00015 0.284566 0.384926 -0.000134 0.964108 0.0
93
+ H H59 1 0.30116809 0.37338717 0.49902436 1 0.577324 0.000662 0.3118 0.377591 0.000289 0.909159 0.0
94
+ C C60 1 0.54065986 0.03970572 0.84015278 1 0.513259 -0.007797 0.050611 0.118147 -0.008528 3.911734 -0.005
95
+ C C61 1 0.61637472 0.70185421 0.80542223 1 0.018809 0.005101 -0.080919 -0.172732 0.002389 3.93902 0.004
96
+ C C62 1 0.52449661 0.21897815 0.78355587 1 0.003074 -0.012121 0.010297 0.101447 -0.012787 3.979211 -0.007
97
+ C C63 1 0.21492880 0.31366081 0.75017354 1 -0.019229 -0.010659 0.007647 0.096636 -0.011278 3.991477 -0.006
98
+ C C64 1 0.49370502 0.70135312 0.80241738 1 0.468752 -0.006841 0.049454 0.108716 -0.007385 3.951123 -0.005
99
+ C C65 1 0.54828006 0.09719028 0.77695949 1 -0.037593 0.002102 -0.081809 -0.17284 0.000625 3.936964 0.002
100
+ C C66 1 0.21749779 0.51514274 0.81600085 1 0.43369 -0.005889 0.046344 0.092058 -0.006529 3.92176 -0.003
101
+ C C67 1 0.49690443 0.27755708 0.85624198 1 0.005689 0.00225 -0.078668 -0.163361 0.000744 3.932823 0.002
102
+ C C68 1 0.20677742 0.39424462 0.81753263 1 -0.017592 0.002118 -0.082167 -0.170797 0.000738 3.943776 0.002
103
+ C C69 1 0.49217031 0.21392375 0.91689999 1 0.466102 -0.007152 0.046211 0.09366 -0.007501 3.972531 -0.004
104
+ C C70 1 0.22989631 0.36319768 0.68330170 1 -0.080024 0.002103 -0.085679 -0.171963 0.000681 3.968798 0.002
105
+ C C71 1 0.87418821 0.79542657 0.81562857 1 0.062244 0.004509 -0.084886 -0.175232 0.002073 3.942063 0.004
106
+ C C72 1 0.24015907 0.48473869 0.68616041 1 0.493143 -0.006019 0.043373 0.095734 -0.006625 3.940176 -0.003
107
+ C C73 1 0.99696978 0.79442455 0.81316370 1 0.382662 -0.006226 0.046541 0.096554 -0.006771 3.930037 -0.004
108
+ C C74 1 0.53966416 0.46075454 0.66029730 1 0.461283 -0.007945 0.050956 0.117186 -0.008689 3.912907 -0.005
109
+ C C75 1 0.61598772 0.79894423 0.69489015 1 0.023534 0.00489 -0.081003 -0.172858 0.002312 3.936926 0.004
110
+ C C76 1 0.52453097 0.28140914 0.71682387 1 0.046368 -0.012262 0.010477 0.101438 -0.013056 3.980118 -0.007
111
+ C C77 1 0.21586042 0.18439371 0.74962041 1 -0.035987 -0.012224 0.008496 0.097737 -0.013012 3.99023 -0.007
112
+ C C78 1 0.49329043 0.79975700 0.69786472 1 0.482666 -0.007564 0.050073 0.108936 -0.008501 3.94567 -0.005
113
+ C C79 1 0.54723304 0.40335929 0.72356342 1 -0.034762 0.002084 -0.082518 -0.172875 0.000601 3.939032 0.002
114
+ C C80 1 0.22150692 0.98299174 0.68374059 1 0.488526 -0.006997 0.046447 0.090327 -0.007517 3.922252 -0.004
115
+ C C81 1 0.49816589 0.22254176 0.64391716 1 -0.038893 0.002361 -0.078958 -0.164681 0.000772 3.935412 0.002
116
+ C C82 1 0.20897746 0.10372097 0.68221952 1 -0.045004 0.002945 -0.081869 -0.169717 0.001145 3.943335 0.003
117
+ C C83 1 0.49345896 0.28606639 0.58318834 1 0.459438 -0.007263 0.046394 0.092241 -0.007678 3.971341 -0.004
118
+ C C84 1 0.23159889 0.13505676 0.81658562 1 -0.025961 0.002508 -0.085262 -0.171251 0.000885 3.967702 0.003
119
+ C C85 1 0.87386550 0.70508622 0.68495726 1 0.044315 0.004484 -0.083814 -0.175464 0.002077 3.943118 0.004
120
+ C C86 1 0.24401885 0.01372108 0.81378371 1 0.477684 -0.006967 0.043726 0.097357 -0.007594 3.939715 -0.004
121
+ C C87 1 0.99666406 0.70607696 0.68756713 1 0.387594 -0.006401 0.04722 0.097911 -0.007045 3.929358 -0.004
122
+ C C88 1 0.45933938 0.96029670 0.15984790 1 0.513318 -0.0078 0.050584 0.118116 -0.00853 3.911658 -0.005
123
+ C C89 1 0.38361567 0.29815884 0.19457937 1 0.018364 0.005101 -0.081007 -0.172889 0.002389 3.939015 0.004
124
+ C C90 1 0.47550616 0.78102696 0.21644729 1 0.003372 -0.012124 0.010269 0.101412 -0.01279 3.979505 -0.007
125
+ C C91 1 0.78507750 0.68634160 0.24982602 1 -0.019345 -0.010661 0.007692 0.09682 -0.01128 3.991406 -0.006
126
+ C C92 1 0.50628537 0.29865191 0.19758015 1 0.468701 -0.006844 0.049457 0.108836 -0.007388 3.950939 -0.005
127
+ C C93 1 0.45172183 0.90281305 0.22304295 1 -0.037788 0.002101 -0.081805 -0.172788 0.000625 3.93697 0.002
128
+ C C94 1 0.78250940 0.48485171 0.18399857 1 0.43353 -0.00589 0.046385 0.091541 -0.00653 3.922404 -0.003
129
+ C C95 1 0.50309127 0.72244804 0.14376173 1 0.005227 0.00225 -0.07859 -0.163168 0.000744 3.932786 0.002
130
+ C C96 1 0.79322712 0.60575339 0.18246878 1 -0.017489 0.002116 -0.082137 -0.170699 0.000737 3.943718 0.002
131
+ C C97 1 0.50782362 0.78607869 0.08310180 1 0.465907 -0.007155 0.046146 0.09346 -0.007504 3.972546 -0.004
132
+ C C98 1 0.77011441 0.63680647 0.31669577 1 -0.081856 0.002102 -0.085812 -0.172248 0.00068 3.968759 0.002
133
+ C C99 1 0.12580485 0.20457239 0.18437684 1 0.062894 0.004508 -0.084837 -0.175158 0.002073 3.942205 0.004
134
+ C C100 1 0.75985165 0.51526105 0.31383835 1 0.493249 -0.006023 0.043577 0.096101 -0.006629 3.939754 -0.003
135
+ C C101 1 0.00302594 0.20556470 0.18684367 1 0.381966 -0.006223 0.046453 0.096509 -0.006771 3.930075 -0.004
136
+ C C102 1 0.46033949 0.53924961 0.33970072 1 0.46165 -0.007947 0.050927 0.117177 -0.008691 3.912918 -0.005
137
+ C C103 1 0.38400885 0.20106612 0.30510898 1 0.02332 0.00489 -0.081063 -0.172934 0.002313 3.936986 0.004
138
+ C C104 1 0.47547445 0.71859677 0.28317319 1 0.046246 -0.012264 0.010448 0.101487 -0.013058 3.980112 -0.007
139
+ C C105 1 0.78414324 0.81559543 0.25037910 1 -0.036354 -0.012225 0.008451 0.09774 -0.013013 3.990337 -0.007
140
+ C C106 1 0.50670792 0.20024717 0.30213443 1 0.482686 -0.007564 0.050199 0.108995 -0.008501 3.945978 -0.005
141
+ C C107 1 0.45277060 0.59664751 0.27643428 1 -0.035037 0.002082 -0.082542 -0.17299 0.0006 3.939086 0.002
142
+ C C108 1 0.77849320 0.01700092 0.31625754 1 0.488237 -0.006999 0.046495 0.092291 -0.007513 3.923115 -0.004
143
+ C C109 1 0.50183952 0.77745974 0.35608063 1 -0.039009 0.002359 -0.07897 -0.164721 0.000771 3.935338 0.002
144
+ C C110 1 0.79102973 0.89626726 0.31777766 1 -0.045058 0.002945 -0.08183 -0.169634 0.001144 3.942538 0.003
145
+ C C111 1 0.50654911 0.71393423 0.41681050 1 0.45959 -0.007265 0.046474 0.09241 -0.00768 3.971242 -0.004
146
+ C C112 1 0.76840477 0.86493682 0.18341484 1 -0.025309 0.002507 -0.085163 -0.171079 0.000885 3.967533 0.003
147
+ C C113 1 0.12613021 0.29491535 0.31504615 1 0.044399 0.004485 -0.083882 -0.175587 0.002077 3.943193 0.004
148
+ C C114 1 0.75597862 0.98627515 0.18621698 1 0.477149 -0.006967 0.04364 0.097172 -0.007594 3.939676 -0.004
149
+ C C115 1 0.00332989 0.29391582 0.31243998 1 0.387821 -0.006405 0.047265 0.097906 -0.007048 3.929227 -0.004
150
+ C C116 1 0.81046666 0.75031674 0.75024588 1 -0.020359 -0.009294 0.007591 0.097692 -0.009945 4.01054 -0.006
151
+ C C117 1 0.68029512 0.75039551 0.75018652 1 -0.123917 -0.010637 0.014141 0.104778 -0.011163 3.995138 -0.007
152
+ C C118 1 0.18952816 0.24969014 0.24975743 1 -0.020903 -0.009295 0.007603 0.09778 -0.009946 4.010361 -0.006
153
+ C C119 1 0.31969792 0.24962016 0.24981308 1 -0.123601 -0.010638 0.014112 0.104796 -0.011164 3.995007 -0.007
154
+ S S120 1 0.30121169 0.80005944 0.94201301 1 3.78534 0.006757 0.555233 1.405544 0.006108 6.373269 0.007
155
+ S S121 1 0.30200694 0.70022776 0.55817956 1 3.77555 0.007571 0.55469 1.405091 0.006732 6.375025 0.007
156
+ S S122 1 0.69878667 0.19993680 0.05798824 1 3.781029 0.006784 0.555203 1.405349 0.006111 6.37288 0.007
157
+ S S123 1 0.69799670 0.29977547 0.44181614 1 3.775484 0.007572 0.554753 1.405277 0.00673 6.374444 0.007
158
+ N N124 1 0.23544085 0.56099590 0.75136001 1 -1.212674 0.057228 -0.314418 -0.23253 0.031122 3.521066 0.05
159
+ N N125 1 0.51216599 0.09638671 0.90948020 1 -1.255678 0.045852 -0.332903 -0.262253 0.024818 3.584124 0.041
160
+ N N126 1 0.24051456 0.93749501 0.74848261 1 -1.236329 0.059293 -0.319221 -0.23894 0.032302 3.543458 0.051
161
+ N N127 1 0.51225359 0.40379758 0.59077905 1 -1.219228 0.046581 -0.331992 -0.261061 0.025275 3.583578 0.042
162
+ N N128 1 0.76456546 0.43899231 0.24863605 1 -1.212821 0.057225 -0.314612 -0.232783 0.031122 3.521463 0.05
163
+ N N129 1 0.48782882 0.90361744 0.09051782 1 -1.255627 0.045853 -0.33293 -0.262244 0.024818 3.584152 0.041
164
+ N N130 1 0.75947849 0.06250387 0.25151775 1 -1.236192 0.059292 -0.319252 -0.238673 0.032302 3.542175 0.051
165
+ N N131 1 0.48775272 0.59620131 0.40922189 1 -1.219184 0.046579 -0.332004 -0.261115 0.025275 3.583651 0.042
166
+ N N132 1 0.43239493 0.75077848 0.75020583 1 -1.232491 0.056161 -0.328887 -0.256869 0.03028 3.595589 0.052
167
+ N N133 1 0.05775547 0.75024050 0.75039202 1 -1.251038 0.056651 -0.320239 -0.236548 0.030291 3.558473 0.051
168
+ N N134 1 0.56759899 0.24922299 0.24979027 1 -1.232321 0.056165 -0.328892 -0.256918 0.030282 3.595625 0.052
169
+ N N135 1 0.94223671 0.24974609 0.24961399 1 -1.250372 0.056654 -0.320274 -0.236513 0.030294 3.558329 0.051
170
+ O O136 1 0.67342879 0.92441795 0.96365011 1 -1.233061 0.055511 -0.559994 -0.743305 0.028895 2.112706 0.046
171
+ O O137 1 0.41284976 0.86919238 0.92982552 1 -1.302548 0.082162 -0.366179 -0.697974 0.042007 2.373713 0.068
172
+ O O138 1 0.23950062 0.77359056 0.86612626 1 -1.310589 0.092459 -0.356887 -0.669221 0.048344 2.439141 0.076
173
+ O O139 1 0.33066275 0.68828469 0.96860896 1 -1.339337 0.022861 -0.37389 -0.644768 0.011248 2.078618 0.02
174
+ O O140 1 0.22154736 0.87723872 0.99418082 1 -1.339499 0.016945 -0.375488 -0.649885 0.008029 2.106996 0.015
175
+ O O141 1 0.67370366 0.57485119 0.53661575 1 -1.208709 0.055879 -0.560852 -0.745909 0.029111 2.107834 0.046
176
+ O O142 1 0.41443707 0.63142357 0.56957344 1 -1.297529 0.086731 -0.366991 -0.697448 0.044539 2.377186 0.071
177
+ O O143 1 0.23843586 0.71724110 0.63337575 1 -1.327934 0.083657 -0.358018 -0.672597 0.043737 2.426047 0.067
178
+ O O144 1 0.33067790 0.81548095 0.53613898 1 -1.340126 0.015838 -0.374153 -0.647713 0.007646 2.083434 0.013
179
+ O O145 1 0.22522135 0.62626593 0.50211252 1 -1.3348 0.014414 -0.377486 -0.651416 0.006688 2.109811 0.012
180
+ O O146 1 0.32656869 0.07558007 0.03635186 1 -1.232727 0.055514 -0.559943 -0.743266 0.028897 2.112808 0.046
181
+ O O147 1 0.58714153 0.13079856 0.07017582 1 -1.29881 0.082154 -0.366195 -0.697937 0.042016 2.373608 0.068
182
+ O O148 1 0.76050128 0.22640484 0.13387772 1 -1.310519 0.092472 -0.356806 -0.669224 0.048352 2.43923 0.076
183
+ O O149 1 0.66933031 0.31171510 0.03139316 1 -1.339198 0.022861 -0.373833 -0.644736 0.011248 2.078585 0.02
184
+ O O150 1 0.77845188 0.12275219 0.00581884 1 -1.339258 0.016946 -0.375525 -0.649833 0.008029 2.106773 0.015
185
+ O O151 1 0.32630440 0.42514850 0.46337908 1 -1.208796 0.055883 -0.560791 -0.745777 0.029112 2.107968 0.046
186
+ O O152 1 0.58556481 0.36857880 0.43042330 1 -1.297446 0.086727 -0.36701 -0.697492 0.044542 2.377263 0.071
187
+ O O153 1 0.76155541 0.28274881 0.36661484 1 -1.328369 0.083693 -0.358102 -0.672298 0.043745 2.425394 0.067
188
+ O O154 1 0.66933195 0.18452595 0.46386603 1 -1.340114 0.01584 -0.374088 -0.647307 0.007647 2.08272 0.013
189
+ O O155 1 0.77479111 0.37374688 0.49787281 1 -1.334628 0.014414 -0.377511 -0.651425 0.006688 2.109831 0.012
qmof_database/relaxed_structures/qmof-643a687.cif ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_LiH7C7SO8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.51806227
5
+ _cell_length_b 6.58936381
6
+ _cell_length_c 12.22105546
7
+ _cell_angle_alpha 84.40577537
8
+ _cell_angle_beta 71.54733642
9
+ _cell_angle_gamma 74.31922603
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural LiH7C7SO8
12
+ _chemical_formula_sum 'Li2 H14 C14 S2 O16'
13
+ _cell_volume 479.33405299
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Li Li0 1 0.78640438 0.46366250 0.01028078 1 0 0.872689 0 0.349329 0 0 0.838001 0 0.444873 0 0 0.846157 0 0.429874 0 0 0.486011 0.832034 0 0.455705 0
49
+ Li Li1 1 0.21360278 0.53631908 0.98972079 1 0 0.872689 0 0.349305 0 0 0.837982 0 0.444875 0 0 0.846144 0 0.429867 0 0 0.485958 0.832015 0 0.455708 0
50
+ H H2 1 0.89937068 0.78116391 0.90475646 1 0 0.446214 0 0.826682 0 0 0.42107 0 0.883683 0 0 0.430073 0 0.870201 0 0 0.321521 0.414649 0 0.893334 0
51
+ H H3 1 0.10061968 0.21884919 0.09523166 1 0 0.446339 0 0.826656 0 0 0.42115 0 0.883591 0 0 0.43015 0 0.870112 0 0 0.321581 0.414736 0 0.893228 0
52
+ H H4 1 0.03805527 0.59031126 0.82276547 1 0 0.436997 0 0.864647 0 0 0.405066 0 0.928811 0 0 0.415632 0 0.913241 0 0 0.304159 0.39763 0 0.939783 0
53
+ H H5 1 0.96194394 0.40968745 0.17721407 1 0 0.43719 0 0.864433 0 0 0.405282 0 0.928551 0 0 0.415844 0 0.912986 0 0 0.304306 0.397855 0 0.939507 0
54
+ H H6 1 0.48267902 0.18164759 0.15075521 1 0 0.413529 0 0.827648 0 0 0.389473 0 0.894213 0 0 0.399825 0 0.882447 0 0 0.331852 0.382151 0 0.90253 0
55
+ H H7 1 0.51732533 0.81834549 0.84925177 1 0 0.413517 0 0.827692 0 0 0.389528 0 0.894157 0 0 0.399876 0 0.882396 0 0 0.331899 0.382206 0 0.902477 0
56
+ H H8 1 0.23275362 0.28846591 0.62701598 1 0 0.384805 0 0.888529 0 0 0.358689 0 0.95738 0 0 0.370275 0 0.94514 0 0 0.310702 0.350596 0 0.965796 0
57
+ H H9 1 0.76724640 0.71151807 0.37298324 1 0 0.385023 0 0.888276 0 0 0.358933 0 0.957095 0 0 0.370517 0 0.944849 0 0 0.310813 0.35085 0 0.965514 0
58
+ H H10 1 0.95782033 0.88628386 0.69171625 1 0 0.410341 0 0.850452 0 0 0.379319 0 0.927446 0 0 0.391376 0 0.914077 0 0 0.318533 0.370845 0 0.936829 0
59
+ H H11 1 0.04216653 0.11371380 0.30828734 1 0 0.410152 0 0.850621 0 0 0.379163 0 0.927544 0 0 0.391223 0 0.914182 0 0 0.318423 0.370687 0 0.936926 0
60
+ H H12 1 0.48030576 0.08991037 0.34268688 1 0 0.154154 0 0.934174 0 0 0.162649 0 0.99348 0 0 0.167385 0 0.990848 0 0 0.116725 0.159283 0 0.995587 0
61
+ H H13 1 0.51970065 0.91008474 0.65730081 1 0 0.154088 0 0.934355 0 0 0.162593 0 0.99365 0 0 0.167328 0 0.991016 0 0 0.11669 0.159226 0 0.995758 0
62
+ H H14 1 0.20159257 0.86418986 0.40337070 1 0 0.11952 0 0.964195 0 0 0.125986 0 1.031999 0 0 0.12943 0 1.028196 0 0 0.115724 0.123492 0 1.0347 0
63
+ H H15 1 0.79840319 0.13582447 0.59662718 1 0 0.119588 0 0.964173 0 0 0.126054 0 1.031952 0 0 0.129495 0 1.028152 0 0 0.115779 0.12356 0 1.034655 0
64
+ C C16 1 0.34866784 0.61836543 0.27687373 1 0 -0.272586 0 3.712342 0 0 -0.255521 0 3.9811 0 0 -0.270284 0 3.999627 0 0 -0.038385 -0.246146 0 3.968836 0
65
+ C C17 1 0.65131858 0.38163962 0.72312044 1 0 -0.272918 0 3.712517 0 0 -0.25586 0 3.981187 0 0 -0.270602 0 3.999684 0 0 -0.038558 -0.246489 0 3.968931 0
66
+ C C18 1 0.42443302 0.39697509 0.26041353 1 0 0.391578 0 3.790295 0 0 0.368657 0 4.063103 0 0 0.387945 0 4.073462 0 0 0.105529 0.355883 0 4.055811 0
67
+ C C19 1 0.57558046 0.60302972 0.73958638 1 0 0.391881 0 3.789919 0 0 0.369009 0 4.062693 0 0 0.388292 0 4.073051 0 0 0.105596 0.356232 0 4.055408 0
68
+ C C20 1 0.41728978 0.25938566 0.35460708 1 0 -0.323732 0 3.660694 0 0 -0.353803 0 3.927484 0 0 -0.366278 0 3.941733 0 0 -0.120841 -0.345823 0 3.918198 0
69
+ C C21 1 0.58271777 0.74062787 0.64538660 1 0 -0.323703 0 3.660586 0 0 -0.353829 0 3.927408 0 0 -0.366301 0 3.941661 0 0 -0.120799 -0.345849 0 3.918121 0
70
+ C C22 1 0.32430947 0.33736814 0.46685611 1 0 0.383554 0 3.795375 0 0 0.361614 0 4.06438 0 0 0.380794 0 4.077269 0 0 0.100892 0.348846 0 4.055527 0
71
+ C C23 1 0.67569409 0.66263374 0.53313894 1 0 0.383572 0 3.795266 0 0 0.361591 0 4.064273 0 0 0.380768 0 4.077167 0 0 0.100899 0.348825 0 4.055421 0
72
+ C C24 1 0.24482063 0.55917336 0.48422406 1 0 -0.267589 0 3.813205 0 0 -0.251308 0 4.068402 0 0 -0.27096 0 4.093005 0 0 -0.050519 -0.238594 0 4.052229 0
73
+ C C25 1 0.75518528 0.44082465 0.51578154 1 0 -0.267685 0 3.813414 0 0 -0.251259 0 4.068399 0 0 -0.27091 0 4.093005 0 0 -0.050532 -0.238545 0 4.052224 0
74
+ C C26 1 0.26226151 0.69585399 0.38795012 1 0 0.011733 0 3.72328 0 0 -0.037585 0 3.994955 0 0 -0.02532 0 4.008082 0 0 -0.074627 -0.045321 0 3.985891 0
75
+ C C27 1 0.73771759 0.30415973 0.61206097 1 0 0.011799 0 3.723785 0 0 -0.037545 0 3.995393 0 0 -0.025288 0 4.00852 0 0 -0.074665 -0.04528 0 3.986329 0
76
+ C C28 1 0.13811251 0.63752814 0.60119303 1 0 0.672855 0 3.805472 0 0 0.612814 0 4.109432 0 0 0.64806 0 4.102714 0 0 0.233831 0.588839 0 4.113844 0
77
+ C C29 1 0.86188434 0.36247353 0.39880797 1 0 0.672626 0 3.805568 0 0 0.612646 0 4.109456 0 0 0.64789 0 4.102735 0 0 0.233742 0.588672 0 4.113868 0
78
+ S S30 1 0.35384769 0.78625065 0.15388279 1 0 1.373066 0 5.606058 0 0 1.273439 0 6.131473 0 0 1.322285 0 6.10545 0 0 0.537103 1.239767 0 6.148572 0
79
+ S S31 1 0.64614812 0.21375183 0.84613060 1 0 1.373175 0 5.606246 0 0 1.273569 0 6.131596 0 0 1.322389 0 6.105588 0 0 0.537193 1.239892 0 6.148705 0
80
+ O O32 1 0.58720272 0.74080453 0.08060057 1 0 -0.709123 0 1.935853 0 0 -0.665604 0 2.187711 0 0 -0.684997 0 2.17084 0 0 -0.372353 -0.652004 0 2.199055 0
81
+ O O33 1 0.41279970 0.25917665 0.91940175 1 0 -0.709184 0 1.936035 0 0 -0.665634 0 2.187849 0 0 -0.685029 0 2.170985 0 0 -0.372319 -0.652038 0 2.199203 0
82
+ O O34 1 0.99265118 0.63723880 0.90408287 1 0 -0.931764 0 1.806957 0 0 -0.891977 0 1.986195 0 0 -0.906408 0 1.953737 0 0 -0.673878 -0.881834 0 2.008925 0
83
+ O O35 1 0.00735545 0.36276705 0.09591801 1 0 -0.932038 0 1.807032 0 0 -0.892209 0 1.986318 0 0 -0.906629 0 1.953849 0 0 -0.67407 -0.882088 0 2.009088 0
84
+ O O36 1 0.19933114 0.74332974 0.09973446 1 0 -0.709893 0 1.921123 0 0 -0.666008 0 2.163414 0 0 -0.684688 0 2.146178 0 0 -0.380793 -0.65288 0 2.174994 0
85
+ O O37 1 0.80064574 0.25667709 0.90027414 1 0 -0.709823 0 1.921656 0 0 -0.665927 0 2.163912 0 0 -0.684603 0 2.146684 0 0 -0.380769 -0.6528 0 2.175493 0
86
+ O O38 1 0.27682069 0.00657925 0.19723368 1 0 -0.720596 0 2.018099 0 0 -0.653408 0 2.258562 0 0 -0.676412 0 2.243253 0 0 -0.327857 -0.6372 0 2.26868 0
87
+ O O39 1 0.72317461 0.99342953 0.80277773 1 0 -0.720542 0 2.018072 0 0 -0.65346 0 2.258658 0 0 -0.676427 0 2.243315 0 0 -0.327884 -0.637242 0 2.268772 0
88
+ O O40 1 0.50298681 0.32529837 0.15057624 1 0 -0.555469 0 2.161342 0 0 -0.51216 0 2.391481 0 0 -0.528798 0 2.377361 0 0 -0.327672 -0.50022 0 2.400653 0
89
+ O O41 1 0.49703334 0.67470191 0.84941968 1 0 -0.555582 0 2.161547 0 0 -0.512296 0 2.391534 0 0 -0.528942 0 2.377429 0 0 -0.327699 -0.500358 0 2.400711 0
90
+ O O42 1 0.31031966 0.19990512 0.55551703 1 0 -0.477413 0 2.106366 0 0 -0.425864 0 2.319504 0 0 -0.445868 0 2.310526 0 0 -0.330277 -0.411681 0 2.3252 0
91
+ O O43 1 0.68968702 0.80008978 0.44446736 1 0 -0.477736 0 2.106121 0 0 -0.426234 0 2.319297 0 0 -0.446238 0 2.310318 0 0 -0.330507 -0.412058 0 2.324998 0
92
+ O O44 1 0.11756810 0.51393041 0.68718764 1 0 -0.583919 0 2.043646 0 0 -0.519854 0 2.25328 0 0 -0.543849 0 2.246061 0 0 -0.26953 -0.50359 0 2.258316 0
93
+ O O45 1 0.88245222 0.48606383 0.31281438 1 0 -0.583851 0 2.043763 0 0 -0.519886 0 2.253429 0 0 -0.543877 0 2.246206 0 0 -0.269465 -0.50363 0 2.258464 0
94
+ O O46 1 0.06006545 0.84457733 0.61203576 1 0 -0.51891 0 2.139798 0 0 -0.463623 0 2.365826 0 0 -0.485326 0 2.351836 0 0 -0.315785 -0.448657 0 2.375188 0
95
+ O O47 1 0.93992113 0.15541941 0.38797777 1 0 -0.518621 0 2.13971 0 0 -0.463422 0 2.365789 0 0 -0.485118 0 2.351793 0 0 -0.315677 -0.448447 0 2.375143 0
qmof_database/relaxed_structures/qmof-6ab301c.cif ADDED
@@ -0,0 +1,104 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CsH5C4(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.88938778
5
+ _cell_length_b 9.35714539
6
+ _cell_length_c 13.78129574
7
+ _cell_angle_alpha 101.91486620
8
+ _cell_angle_beta 89.99988034
9
+ _cell_angle_gamma 90.00006710
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CsH5C4(NO)4
12
+ _chemical_formula_sum 'Cs4 H20 C16 N16 O16'
13
+ _cell_volume 869.27085103
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
+ Cs Cs0 1 0.98772920 0.85509025 0.36245366 1 0 0.909699 0.848617 0 0.839112 0
34
+ Cs Cs1 1 0.48772822 0.14491138 0.13754580 1 0 0.909686 0.848613 0 0.839109 0
35
+ Cs Cs2 1 0.01226983 0.14491097 0.63754592 1 0 0.909697 0.848613 0 0.839112 0
36
+ Cs Cs3 1 0.51227227 0.85508875 0.86245435 1 0 0.909703 0.848625 0 0.839109 0
37
+ H H4 1 0.62646746 0.44502637 0.36018118 1 0 0.296723 0.246815 0 1.035909 0
38
+ H H5 1 0.12647292 0.55497179 0.13981965 1 0 0.296725 0.246814 0 1.035904 0
39
+ H H6 1 0.37353157 0.55497269 0.63982029 1 0 0.296735 0.246825 0 1.035883 0
40
+ H H7 1 0.87352756 0.44502942 0.86017921 1 0 0.296716 0.24682 0 1.035874 0
41
+ H H8 1 0.07111037 0.19259318 0.28655401 1 0 0.106409 0.07768 0 1.005646 0
42
+ H H9 1 0.57111190 0.80741039 0.21344542 1 0 0.106401 0.077641 0 1.005695 0
43
+ H H10 1 0.92888721 0.80740585 0.71344455 1 0 0.106422 0.077718 0 1.005662 0
44
+ H H11 1 0.42888713 0.19258865 0.78655386 1 0 0.106419 0.077671 0 1.005615 0
45
+ H H12 1 0.17770026 0.30480448 0.39420827 1 0 0.10501 0.083756 0 1.001531 0
46
+ H H13 1 0.67770496 0.69519806 0.10579164 1 0 0.104973 0.083684 0 1.001582 0
47
+ H H14 1 0.82229877 0.69519346 0.60579086 1 0 0.104991 0.083744 0 1.001527 0
48
+ H H15 1 0.32229552 0.30480207 0.89420852 1 0 0.104959 0.083664 0 1.00159 0
49
+ H H16 1 0.96782580 0.50697437 0.38622609 1 0 0.099007 0.068695 0 0.993529 0
50
+ H H17 1 0.46783127 0.49302726 0.11377412 1 0 0.099025 0.068717 0 0.993504 0
51
+ H H18 1 0.03217468 0.49302467 0.61377320 1 0 0.09901 0.068701 0 0.993496 0
52
+ H H19 1 0.53216776 0.50697286 0.88622458 1 0 0.099034 0.068748 0 0.993458 0
53
+ H H20 1 0.95826927 0.42355120 0.25672653 1 0 0.104034 0.075652 0 1.028628 0
54
+ H H21 1 0.45827434 0.57645153 0.24327457 1 0 0.104044 0.075661 0 1.028581 0
55
+ H H22 1 0.04172830 0.57644895 0.74327436 1 0 0.104042 0.075676 0 1.028561 0
56
+ H H23 1 0.54172469 0.42354751 0.75672471 1 0 0.104067 0.075687 0 1.028529 0
57
+ C C24 1 0.56236705 0.23087088 0.45917897 1 0 0.176396 -0.113398 0 3.798327 0
58
+ C C25 1 0.06237472 0.76912613 0.04082032 1 0 0.176326 -0.113451 0 3.798273 0
59
+ C C26 1 0.43763343 0.76912597 0.54082075 1 0 0.176369 -0.113358 0 3.79828 0
60
+ C C27 1 0.93762867 0.23087617 0.95917868 1 0 0.176316 -0.113465 0 3.798271 0
61
+ C C28 1 0.73841185 0.26605649 0.40758870 1 0 0.224943 0.325895 0 4.195701 0
62
+ C C29 1 0.23841925 0.73394392 0.09241232 1 0 0.225017 0.326037 0 4.195584 0
63
+ C C30 1 0.26158573 0.73394365 0.59241219 1 0 0.224981 0.32598 0 4.195668 0
64
+ C C31 1 0.76158413 0.26605839 0.90758741 1 0 0.224947 0.325934 0 4.195667 0
65
+ C C32 1 0.04064169 0.27392166 0.35508051 1 0 -0.070055 -0.028762 0 3.880922 0
66
+ C C33 1 0.54064628 0.72608190 0.14491968 1 0 -0.069995 -0.028601 0 3.880908 0
67
+ C C34 1 0.95935588 0.72607738 0.64491950 1 0 -0.070054 -0.028775 0 3.880982 0
68
+ C C35 1 0.45935420 0.27391714 0.85508033 1 0 -0.069976 -0.028589 0 3.880814 0
69
+ C C36 1 0.93145976 0.40659657 0.33186011 1 0 -0.060785 -0.018312 0 3.849182 0
70
+ C C37 1 0.43146371 0.59340614 0.16814101 1 0 -0.060865 -0.018426 0 3.849166 0
71
+ C C38 1 0.06853782 0.59340357 0.66814077 1 0 -0.060843 -0.018373 0 3.84917 0
72
+ C C39 1 0.56853532 0.40659398 0.83185770 1 0 -0.060917 -0.018483 0 3.849104 0
73
+ N N40 1 0.45780041 0.10606941 0.41906931 1 0 0.005578 0.521366 0 4.286846 0
74
+ N N41 1 0.95780843 0.89392893 0.08093046 1 0 0.005711 0.521473 0 4.28671 0
75
+ N N42 1 0.54219572 0.89392963 0.58093070 1 0 0.005642 0.52135 0 4.2868 0
76
+ N N43 1 0.04219640 0.10607120 0.91906970 1 0 0.00572 0.521486 0 4.286704 0
77
+ N N44 1 0.51161933 0.32538381 0.54638136 1 0 0.011881 0.505454 0 4.269954 0
78
+ N N45 1 0.01162222 0.67461482 0.95361803 1 0 0.011797 0.505295 0 4.270188 0
79
+ N N46 1 0.48838261 0.67461524 0.45361865 1 0 0.011773 0.505216 0 4.269999 0
80
+ N N47 1 0.98838116 0.32538640 0.04638154 1 0 0.011826 0.505328 0 4.270189 0
81
+ N N48 1 0.72888291 0.36418417 0.34535037 1 0 -0.469831 -0.39766 0 3.473868 0
82
+ N N49 1 0.22888554 0.63581623 0.15464992 1 0 -0.469836 -0.397699 0 3.473827 0
83
+ N N50 1 0.27111757 0.63581597 0.65465052 1 0 -0.469814 -0.397663 0 3.473812 0
84
+ N N51 1 0.77111349 0.36418607 0.84534835 1 0 -0.469802 -0.397678 0 3.473829 0
85
+ N N52 1 0.90625689 0.20831612 0.41771633 1 0 -0.483833 -0.466394 0 3.206335 0
86
+ N N53 1 0.40626007 0.79168327 0.08228219 1 0 -0.483863 -0.466454 0 3.206376 0
87
+ N N54 1 0.09374359 0.79168074 0.58228338 1 0 -0.483832 -0.466439 0 3.206391 0
88
+ N N55 1 0.59374187 0.20831686 0.91771724 1 0 -0.483821 -0.466408 0 3.206379 0
89
+ O O56 1 0.51356746 0.03717452 0.33428272 1 0 -0.249804 -0.457236 0 1.991835 0
90
+ O O57 1 0.01357201 0.96282357 0.16571676 1 0 -0.249839 -0.457284 0 1.991862 0
91
+ O O58 1 0.48643012 0.96282453 0.66571729 1 0 -0.249809 -0.457236 0 1.991873 0
92
+ O O59 1 0.98642847 0.03717656 0.83428267 1 0 -0.249848 -0.457295 0 1.991812 0
93
+ O O60 1 0.31642488 0.06242561 0.46260137 1 0 -0.271557 -0.438529 0 2.108701 0
94
+ O O61 1 0.81643025 0.93757376 0.03740014 1 0 -0.271595 -0.43858 0 2.108712 0
95
+ O O62 1 0.68357270 0.93757563 0.53740039 1 0 -0.271592 -0.438524 0 2.108648 0
96
+ O O63 1 0.18357023 0.06242746 0.96259944 1 0 -0.271597 -0.438578 0 2.108756 0
97
+ O O64 1 0.36085836 0.31057485 0.59505673 1 0 -0.254836 -0.421688 0 2.051494 0
98
+ O O65 1 0.86086035 0.68942617 0.90494408 1 0 -0.25485 -0.421658 0 2.051508 0
99
+ O O66 1 0.63914358 0.68942639 0.40494503 1 0 -0.254803 -0.42161 0 2.051517 0
100
+ O O67 1 0.13914013 0.31057613 0.09505492 1 0 -0.254817 -0.42163 0 2.051622 0
101
+ O O68 1 0.62584430 0.43312791 0.57537481 1 0 -0.178984 -0.411946 0 1.927474 0
102
+ O O69 1 0.12584715 0.56686860 0.92462492 1 0 -0.178878 -0.411808 0 1.92762 0
103
+ O O70 1 0.37415618 0.56687004 0.42462506 1 0 -0.17891 -0.411826 0 1.927474 0
104
+ O O71 1 0.87415478 0.43313153 0.07537524 1 0 -0.178915 -0.411835 0 1.927528 0
qmof_database/relaxed_structures/qmof-6f4079e.cif ADDED
@@ -0,0 +1,176 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH23C23S4N9O4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.15590452
5
+ _cell_length_b 10.41355034
6
+ _cell_length_c 14.86500000
7
+ _cell_angle_alpha 85.81486587
8
+ _cell_angle_beta 88.59434558
9
+ _cell_angle_gamma 88.42027555
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH23C23S4N9O4
12
+ _chemical_formula_sum 'Zn2 H46 C46 S8 N18 O8'
13
+ _cell_volume 1412.63337446
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Zn Zn0 1 0.48657105 0.34702584 0.22861986 1 0 0.91728 0 1.909273 0 0 0.713851 0 2.380545 0 0 0.751997 0 2.338731 0 1.189133 0 0.746806 0.687178 0 2.409747 0
50
+ Zn Zn1 1 0.51343472 0.65297509 0.77138021 1 0 0.917208 0 1.909353 0 0 0.713835 0 2.380627 0 0 0.751978 0 2.33881 0 1.189105 0 0.746777 0.687165 0 2.409833 0
51
+ H H2 1 0.31818022 0.53958800 0.18730661 1 0 0.325408 0 0.860344 0 0 0.314371 0 0.913242 0 0 0.320433 0 0.90852 0 0.459333 0 0.312346 0.31025 0 0.916406 0
52
+ H H3 1 0.68182666 0.46041198 0.81269215 1 0 0.32539 0 0.860445 0 0 0.314371 0 0.913311 0 0 0.320431 0 0.908588 0 0.459349 0 0.312377 0.310239 0 0.916507 0
53
+ H H4 1 0.27700828 0.42225091 0.11966789 1 0 0.321147 0 0.928543 0 0 0.301906 0 0.994453 0 0 0.309022 0 0.988788 0 0.49697 0 0.289947 0.296803 0 0.998621 0
54
+ H H5 1 0.72299858 0.57775002 0.88033014 1 0 0.321149 0 0.928474 0 0 0.301922 0 0.994364 0 0 0.309032 0 0.98871 0 0.496984 0 0.289953 0.296819 0 0.998531 0
55
+ H H6 1 0.00751862 0.81361853 0.40912153 1 0 0.315486 0 0.943194 0 0 0.297198 0 1.0106 0 0 0.304132 0 1.005228 0 0.492144 0 0.290125 0.292364 0 1.014249 0
56
+ H H7 1 0.99247743 0.18637856 0.59088359 1 0 0.31548 0 0.943021 0 0 0.297181 0 1.010449 0 0 0.304114 0 1.005079 0 0.492188 0 0.290073 0.292348 0 1.014096 0
57
+ H H8 1 0.91081571 0.96112038 0.39529576 1 0 0.334002 0 0.936621 0 0 0.317059 0 0.998792 0 0 0.324321 0 0.992939 0 0.510076 0 0.294154 0.311985 0 1.002839 0
58
+ H H9 1 0.08918033 0.03887670 0.60470465 1 0 0.333923 0 0.93664 0 0 0.316948 0 0.998831 0 0 0.324211 0 0.992978 0 0.510063 0 0.294143 0.311876 0 1.002875 0
59
+ H H10 1 0.01499854 0.17822334 0.99059576 1 0 0.129202 0 0.959098 0 0 0.145175 0 1.024631 0 0 0.146952 0 1.024648 0 0.089018 0 0.093694 0.143795 0 1.024777 0
60
+ H H11 1 0.98500381 0.82178241 0.00940276 1 0 0.129254 0 0.959042 0 0 0.145215 0 1.024581 0 0 0.14699 0 1.024601 0 0.089105 0 0.093741 0.143837 0 1.024724 0
61
+ H H12 1 0.86079322 0.08171206 0.97637235 1 0 0.123583 0 0.933995 0 0 0.145699 0 0.990351 0 0 0.147401 0 0.990125 0 0.04313 0 0.099848 0.144419 0 0.990581 0
62
+ H H13 1 0.13921809 0.91828598 0.02362173 1 0 0.123483 0 0.933971 0 0 0.145608 0 0.990314 0 0 0.147309 0 0.990087 0 0.043072 0 0.099799 0.144329 0 0.990544 0
63
+ H H14 1 0.94805460 0.07237792 0.08176990 1 0 0.128451 0 0.936377 0 0 0.150524 0 0.992454 0 0 0.151989 0 0.993101 0 0.068603 0 0.101471 0.149439 0 0.992291 0
64
+ H H15 1 0.05194559 0.92762687 0.91822669 1 0 0.128468 0 0.936332 0 0 0.150529 0 0.992427 0 0 0.151993 0 0.993077 0 0.068597 0 0.101456 0.149445 0 0.992264 0
65
+ H H16 1 0.65069069 0.81909322 0.42884919 1 0 0.126607 0 0.943166 0 0 0.147405 0 1.000469 0 0 0.149537 0 0.999389 0 0.088636 0 0.095443 0.145821 0 1.001344 0
66
+ H H17 1 0.34930393 0.18091542 0.57115267 1 0 0.126569 0 0.943082 0 0 0.147325 0 1.000456 0 0 0.149455 0 0.99938 0 0.08881 0 0.095422 0.145745 0 1.001327 0
67
+ H H18 1 0.46170366 0.79662327 0.45523826 1 0 0.130568 0 0.951895 0 0 0.145855 0 1.019339 0 0 0.148066 0 1.018596 0 0.055025 0 0.093709 0.144297 0 1.019832 0
68
+ H H19 1 0.53829782 0.20337477 0.54476673 1 0 0.130584 0 0.951896 0 0 0.145863 0 1.019338 0 0 0.148073 0 1.018596 0 0.055415 0 0.093747 0.144306 0 1.019828 0
69
+ H H20 1 0.52093310 0.83712004 0.34160088 1 0 0.130027 0 0.960936 0 0 0.151345 0 1.01658 0 0 0.152317 0 1.01859 0 0.07229 0 0.09878 0.150752 0 1.01498 0
70
+ H H21 1 0.47905728 0.16288379 0.65840600 1 0 0.129969 0 0.960936 0 0 0.151296 0 1.016581 0 0 0.152268 0 1.018596 0 0.072245 0 0.098798 0.150705 0 1.014976 0
71
+ H H22 1 0.64511122 0.93346083 0.12813924 1 0 0.09928 0 0.959108 0 0 0.108237 0 1.023583 0 0 0.111247 0 1.021337 0 0.067903 0 0.102953 0.106112 0 1.025076 0
72
+ H H23 1 0.35490377 0.06652373 0.87185681 1 0 0.09921 0 0.959176 0 0 0.108156 0 1.023669 0 0 0.111161 0 1.021435 0 0.067717 0 0.1029 0.106046 0 1.025145 0
73
+ H H24 1 0.04439543 0.43577006 0.45750651 1 0 0.093163 0 0.993489 0 0 0.097645 0 1.067629 0 0 0.100962 0 1.064766 0 0.114417 0 0.096619 0.095379 0 1.069445 0
74
+ H H25 1 0.95561485 0.56422606 0.54249844 1 0 0.093156 0 0.993586 0 0 0.097639 0 1.067708 0 0 0.100955 0 1.064845 0 0.114306 0 0.096628 0.095376 0 1.069519 0
75
+ H H26 1 0.75733416 0.01276402 0.26202159 1 0 0.10584 0 0.957208 0 0 0.113657 0 1.022664 0 0 0.117813 0 1.020371 0 0.075729 0 0.098673 0.110521 0 1.024723 0
76
+ H H27 1 0.24266640 0.98722825 0.73797766 1 0 0.105974 0 0.957131 0 0 0.113838 0 1.022514 0 0 0.117961 0 1.020259 0 0.075625 0 0.098729 0.110701 0 1.024575 0
77
+ H H28 1 0.23409819 0.52478590 0.34961903 1 0 0.117533 0 0.967101 0 0 0.120944 0 1.038937 0 0 0.125046 0 1.036384 0 0.123386 0 0.10206 0.117568 0 1.041473 0
78
+ H H29 1 0.76591315 0.47521119 0.65038115 1 0 0.117548 0 0.967132 0 0 0.121007 0 1.038908 0 0 0.125109 0 1.036354 0 0.123362 0 0.102048 0.117631 0 1.041446 0
79
+ H H30 1 0.99268105 0.64838266 0.30643574 1 0 0.098393 0 0.987031 0 0 0.109284 0 1.049319 0 0 0.112008 0 1.049635 0 0.07074 0 0.09221 0.107495 0 1.049004 0
80
+ H H31 1 0.00730974 0.35160768 0.69357653 1 0 0.098453 0 0.987044 0 0 0.109401 0 1.049259 0 0 0.112126 0 1.049573 0 0.070983 0 0.092234 0.107606 0 1.048941 0
81
+ H H32 1 0.09337778 0.27558413 0.15114094 1 0 0.121984 0 0.962636 0 0 0.132118 0 1.022449 0 0 0.13514 0 1.021821 0 0.093816 0 0.106915 0.129908 0 1.023202 0
82
+ H H33 1 0.90661008 0.72443125 0.84885462 1 0 0.12196 0 0.962691 0 0 0.132136 0 1.022477 0 0 0.135177 0 1.021787 0 0.093778 0 0.106925 0.12992 0 1.023228 0
83
+ H H34 1 0.88013938 0.56991747 0.17291328 1 0 0.087364 0 0.961973 0 0 0.095984 0 1.029097 0 0 0.098058 0 1.028364 0 0.035605 0 0.094801 0.094514 0 1.02954 0
84
+ H H35 1 0.11986570 0.43006998 0.82709758 1 0 0.087256 0 0.961975 0 0 0.095926 0 1.029055 0 0 0.098003 0 1.028319 0 0.035753 0 0.094759 0.09445 0 1.029507 0
85
+ H H36 1 0.90071649 0.18951273 0.25809636 1 0 0.102977 0 0.955714 0 0 0.110288 0 1.023066 0 0 0.113354 0 1.02086 0 0.100083 0 0.106853 0.108099 0 1.024497 0
86
+ H H37 1 0.09927563 0.81050650 0.74189894 1 0 0.103101 0 0.955599 0 0 0.110228 0 1.023159 0 0 0.113361 0 1.020882 0 0.099981 0 0.106814 0.108038 0 1.024591 0
87
+ H H38 1 0.44267797 0.12867849 0.12094189 1 0 0.095956 0 0.95254 0 0 0.100638 0 1.021485 0 0 0.10377 0 1.018218 0 0.135396 0 0.120842 0.098443 0 1.023636 0
88
+ H H39 1 0.55733119 0.87131859 0.87906505 1 0 0.095969 0 0.952451 0 0 0.100584 0 1.021438 0 0 0.103716 0 1.018169 0 0.135448 0 0.120822 0.09839 0 1.023591 0
89
+ H H40 1 0.32541794 0.91409616 0.13996638 1 0 0.117177 0 0.93641 0 0 0.13035 0 0.986508 0 0 0.133319 0 0.986236 0 0.102444 0 0.115386 0.128054 0 0.987191 0
90
+ H H41 1 0.67458676 0.08590381 0.86003981 1 0 0.117135 0 0.936454 0 0 0.130292 0 0.986581 0 0 0.13327 0 0.986298 0 0.102408 0 0.115372 0.127996 0 0.987263 0
91
+ H H42 1 0.21263609 0.84352035 0.29162107 1 0 0.100261 0 0.934741 0 0 0.112172 0 0.991349 0 0 0.114499 0 0.989743 0 0.094125 0 0.112544 0.110583 0 0.99227 0
92
+ H H43 1 0.78734648 0.15648925 0.70838160 1 0 0.100263 0 0.934706 0 0 0.112184 0 0.991296 0 0 0.114509 0 0.989692 0 0.094537 0 0.112539 0.110583 0 0.99221 0
93
+ H H44 1 0.23312538 0.98670813 0.41908685 1 0 0.119423 0 0.970366 0 0 0.126695 0 1.030625 0 0 0.130455 0 1.029152 0 0.132974 0 0.108781 0.123862 0 1.032052 0
94
+ H H45 1 0.76684722 0.01330629 0.58091370 1 0 0.119541 0 0.97008 0 0 0.126697 0 1.030473 0 0 0.130448 0 1.028994 0 0.133223 0 0.108808 0.123862 0 1.031905 0
95
+ H H46 1 0.36462936 0.19403966 0.39041966 1 0 0.077498 0 0.934588 0 0 0.088163 0 0.996655 0 0 0.089998 0 0.995574 0 0.103561 0 0.116438 0.086904 0 0.997233 0
96
+ H H47 1 0.63535876 0.80596705 0.60958374 1 0 0.077533 0 0.93463 0 0 0.088201 0 0.996691 0 0 0.090038 0 0.99561 0 0.103563 0 0.116487 0.086941 0 0.997271 0
97
+ C C48 1 0.91650815 0.13840465 0.02419215 1 0 -0.356695 0 3.719242 0 0 -0.433681 0 3.953953 0 0 -0.437277 0 3.961275 0 -0.032349 0 -0.233714 -0.430971 0 3.949067 0
98
+ C C49 1 0.08349442 0.86159340 0.97580340 1 0 -0.35671 0 3.718894 0 0 -0.433656 0 3.953676 0 0 -0.437252 0 3.961003 0 -0.032079 0 -0.233716 -0.430953 0 3.948784 0
99
+ C C50 1 0.54892281 0.78198780 0.40452268 1 0 -0.360357 0 3.710973 0 0 -0.436623 0 3.940677 0 0 -0.440673 0 3.948275 0 -0.056895 0 -0.238396 -0.433596 0 3.935107 0
100
+ C C51 1 0.45107290 0.21802084 0.59548185 1 0 -0.360215 0 3.711031 0 0 -0.436513 0 3.940755 0 0 -0.440557 0 3.948342 0 -0.057794 0 -0.23846 -0.433491 0 3.935192 0
101
+ C C52 1 0.81682125 0.24204439 0.05587505 1 0 0.210818 0 3.72735 0 0 0.212101 0 4.019007 0 0 0.2211 0 4.033958 0 0.451445 0 0.120203 0.206014 0 4.00955 0
102
+ C C53 1 0.18317486 0.75795076 0.94411806 1 0 0.210758 0 3.727218 0 0 0.211965 0 4.019016 0 0 0.22096 0 4.033973 0 0.45042 0 0.120152 0.205897 0 4.009529 0
103
+ C C54 1 0.56657353 0.64341363 0.38763324 1 0 0.223128 0 3.716512 0 0 0.222364 0 4.011529 0 0 0.231458 0 4.027458 0 0.497991 0 0.126405 0.21663 0 4.000592 0
104
+ C C55 1 0.43342765 0.35659501 0.61236650 1 0 0.222841 0 3.71716 0 0 0.222239 0 4.011941 0 0 0.231333 0 4.027872 0 0.498893 0 0.126332 0.216496 0 4.001018 0
105
+ C C56 1 0.67664419 0.43965359 0.08285695 1 0 0.357385 0 3.871987 0 0 0.325363 0 4.168316 0 0 0.348167 0 4.179681 0 1.023892 0 0.227193 0.310337 0 4.159512 0
106
+ C C57 1 0.32335419 0.56033868 0.91714030 1 0 0.357525 0 3.871906 0 0 0.325492 0 4.168247 0 0 0.348299 0 4.179608 0 1.023485 0 0.227266 0.310461 0 4.15944 0
107
+ C C58 1 0.63278429 0.41505984 0.38824354 1 0 0.338898 0 3.904115 0 0 0.306402 0 4.20209 0 0 0.328155 0 4.214802 0 0.979148 0 0.224452 0.291673 0 4.192325 0
108
+ C C59 1 0.36721593 0.58494399 0.61175377 1 0 0.33882 0 3.904197 0 0 0.306324 0 4.20218 0 0 0.328076 0 4.214893 0 0.979242 0 0.224423 0.291597 0 4.192414 0
109
+ C C60 1 0.75302858 0.74649474 0.14243531 1 0 -0.182329 0 3.809784 0 0 -0.155512 0 4.061058 0 0 -0.166995 0 4.085157 0 -0.144856 0 -0.050641 -0.148133 0 4.045313 0
110
+ C C61 1 0.24698837 0.25349753 0.85756705 1 0 -0.182327 0 3.809494 0 0 -0.155545 0 4.060831 0 0 -0.167026 0 4.084925 0 -0.14526 0 -0.050585 -0.148147 0 4.045066 0
111
+ C C62 1 0.96347045 0.30612936 0.36518748 1 0 -0.153186 0 3.78491 0 0 -0.127706 0 4.034544 0 0 -0.136692 0 4.058531 0 -0.135021 0 -0.034758 -0.122418 0 4.019017 0
112
+ C C63 1 0.03652876 0.69387158 0.63480461 1 0 -0.153307 0 3.785454 0 0 -0.127666 0 4.034806 0 0 -0.13665 0 4.058804 0 -0.135237 0 -0.034808 -0.122382 0 4.019284 0
113
+ C C64 1 0.72142845 0.87151701 0.16735315 1 0 -0.045822 0 3.806448 0 0 -0.073341 0 4.0568 0 0 -0.068069 0 4.075996 0 -0.038957 0 -0.089963 -0.076806 0 4.044424 0
114
+ C C65 1 0.27858209 0.12847044 0.83264215 1 0 -0.045698 0 3.8064 0 0 -0.073201 0 4.056778 0 0 -0.067929 0 4.07596 0 -0.039765 0 -0.089911 -0.076686 0 4.044393 0
115
+ C C66 1 0.05519923 0.40147519 0.39032701 1 0 -0.058652 0 3.802919 0 0 -0.087199 0 4.059717 0 0 -0.084775 0 4.079387 0 -0.094707 0 -0.091426 -0.089835 0 4.047396 0
116
+ C C67 1 0.94480547 0.59852478 0.60966976 1 0 -0.058658 0 3.803169 0 0 -0.087262 0 4.059961 0 0 -0.084837 0 4.079624 0 -0.094168 0 -0.091468 -0.089898 0 4.047641 0
117
+ C C68 1 0.78549292 0.91608898 0.24240108 1 0 -0.208591 0 3.72194 0 0 -0.220275 0 3.971123 0 0 -0.229632 0 3.991257 0 -0.046784 0 -0.110398 -0.21443 0 3.95815 0
118
+ C C69 1 0.21450776 0.08389944 0.75759769 1 0 -0.208688 0 3.722205 0 0 -0.220449 0 3.971329 0 0 -0.22978 0 3.99147 0 -0.046407 0 -0.110438 -0.214609 0 3.958368 0
119
+ C C70 1 0.16146358 0.45106820 0.32984692 1 0 -0.181806 0 3.724773 0 0 -0.19702 0 3.976199 0 0 -0.203441 0 3.995775 0 -0.023838 0 -0.102409 -0.193292 0 3.964155 0
120
+ C C71 1 0.83854337 0.54892985 0.67014857 1 0 -0.181848 0 3.724696 0 0 -0.197054 0 3.976163 0 0 -0.203477 0 3.99574 0 -0.023964 0 -0.102386 -0.193323 0 3.964118 0
121
+ C C72 1 0.88166574 0.83525918 0.29555668 1 0 0.334582 0 3.882203 0 0 0.32737 0 4.12612 0 0 0.341156 0 4.145671 0 0.401974 0 0.102777 0.318493 0 4.112382 0
122
+ C C73 1 0.11832835 0.16473020 0.70444887 1 0 0.334516 0 3.882432 0 0 0.327441 0 4.126149 0 0 0.341229 0 4.145696 0 0.401833 0 0.102924 0.318567 0 4.112409 0
123
+ C C74 1 0.17570186 0.40468353 0.24398033 1 0 0.284222 0 3.771581 0 0 0.282724 0 4.011819 0 0 0.291146 0 4.033253 0 0.276598 0 0.087093 0.278189 0 3.996362 0
124
+ C C75 1 0.82429514 0.59531837 0.75601309 1 0 0.284458 0 3.771239 0 0 0.2828 0 4.011693 0 0 0.291216 0 4.033127 0 0.276412 0 0.087174 0.278265 0 3.996236 0
125
+ C C76 1 0.91768369 0.71121646 0.26672315 1 0 -0.218002 0 3.744217 0 0 -0.230313 0 3.991481 0 0 -0.239714 0 4.012846 0 0.019646 0 -0.117942 -0.224158 0 3.976686 0
126
+ C C77 1 0.08231057 0.28876714 0.73328268 1 0 -0.218154 0 3.744503 0 0 -0.230564 0 3.991741 0 0 -0.239971 0 4.013109 0 0.005001 0 -0.117991 -0.224398 0 3.976934 0
127
+ C C78 1 0.08139159 0.31026139 0.21834365 1 0 -0.167406 0 3.694262 0 0 -0.186456 0 3.944442 0 0 -0.193175 0 3.966395 0 0.020542 0 -0.096849 -0.182242 0 3.928925 0
128
+ C C79 1 0.91859970 0.68974918 0.78165076 1 0 -0.167421 0 3.694284 0 0 -0.186441 0 3.944408 0 0 -0.193157 0 3.966403 0 0.022293 0 -0.096889 -0.182217 0 3.928882 0
129
+ C C80 1 0.85372739 0.66727730 0.19178049 1 0 -0.040169 0 3.802599 0 0 -0.067175 0 4.054021 0 0 -0.062125 0 4.073599 0 -0.025334 0 -0.09605 -0.070216 0 4.040573 0
130
+ C C81 1 0.14627886 0.33270726 0.80822377 1 0 -0.040115 0 3.802693 0 0 -0.067135 0 4.054149 0 0 -0.062083 0 4.073725 0 -0.010342 0 -0.09615 -0.070181 0 4.040691 0
131
+ C C82 1 0.97506321 0.26128963 0.27866769 1 0 -0.034387 0 3.741642 0 0 -0.05965 0 3.992529 0 0 -0.056838 0 4.012393 0 -0.061141 0 -0.081537 -0.059686 0 3.977626 0
132
+ C C83 1 0.02492807 0.73872094 0.72132335 1 0 -0.034497 0 3.742051 0 0 -0.059658 0 3.99291 0 0 -0.056909 0 4.012762 0 -0.062651 0 -0.081458 -0.059693 0 3.978005 0
133
+ C C84 1 0.39581037 0.09272599 0.18587291 1 0 0.135005 0 3.657295 0 0 0.101801 0 3.906655 0 0 0.108849 0 3.924668 0 0.460445 0 0.054834 0.097339 0 3.894208 0
134
+ C C85 1 0.60419324 0.90727398 0.81413330 1 0 0.135023 0 3.657446 0 0 0.101976 0 3.906723 0 0 0.109024 0 3.924745 0 0.460312 0 0.054927 0.097511 0 3.89428 0
135
+ C C86 1 0.32760007 0.97452684 0.19674163 1 0 -0.122027 0 3.714371 0 0 -0.131399 0 3.958817 0 0 -0.140029 0 3.981438 0 -0.041414 0 -0.075479 -0.12598 0 3.943838 0
136
+ C C87 1 0.67239803 0.02547506 0.80326321 1 0 -0.122015 0 3.714517 0 0 -0.131427 0 3.958962 0 0 -0.140064 0 3.981577 0 -0.041623 0 -0.075497 -0.126008 0 3.94398 0
137
+ C C88 1 0.26668331 0.93542379 0.28083375 1 0 0.013704 0 3.702496 0 0 -0.006344 0 3.950574 0 0 -0.001375 0 3.968597 0 -0.056054 0 -0.054767 -0.009268 0 3.93803 0
138
+ C C89 1 0.73330478 0.06458389 0.71916960 1 0 0.013718 0 3.70251 0 0 -0.006316 0 3.950488 0 0 -0.001346 0 3.968511 0 -0.056049 0 -0.054742 -0.009217 0 3.937917 0
139
+ C C90 1 0.27773459 0.01468748 0.35211424 1 0 -0.116979 0 3.716474 0 0 -0.127298 0 3.963475 0 0 -0.135271 0 3.985233 0 0.064338 0 -0.077927 -0.122337 0 3.948983 0
140
+ C C91 1 0.72224686 0.98532308 0.64788772 1 0 -0.117075 0 3.716338 0 0 -0.127278 0 3.963328 0 0 -0.135237 0 3.985076 0 0.064233 0 -0.077983 -0.122314 0 3.948829 0
141
+ C C92 1 0.35031204 0.12975532 0.33681725 1 0 0.130828 0 3.693233 0 0 0.099521 0 3.936891 0 0 0.106313 0 3.956354 0 0.415779 0 0.050191 0.095283 0 3.923354 0
142
+ C C93 1 0.64967720 0.87025043 0.66318753 1 0 0.130744 0 3.693337 0 0 0.09943 0 3.936968 0 0 0.106221 0 3.956429 0 0.415494 0 0.050153 0.09519 0 3.923436 0
143
+ S S94 1 0.82409823 0.40118720 0.01014421 1 0 0.015812 0 2.413595 0 0 0.020167 0 2.730218 0 0 0.019625 0 2.728074 0 0.203292 0 0.087505 0.019695 0 2.732497 0
144
+ S S95 1 0.17590003 0.59880892 0.98984747 1 0 0.015794 0 2.41364 0 0 0.020171 0 2.730301 0 0 0.019634 0 2.728154 0 0.204151 0 0.087463 0.019686 0 2.732584 0
145
+ S S96 1 0.68480045 0.54096726 0.45141344 1 0 0.037316 0 2.442206 0 0 0.044599 0 2.766499 0 0 0.042081 0 2.768284 0 0.212283 0 0.106655 0.046685 0 2.764357 0
146
+ S S97 1 0.31520199 0.45903560 0.54858725 1 0 0.037433 0 2.44249 0 0 0.044667 0 2.766702 0 0 0.042149 0 2.768487 0 0.212282 0 0.106686 0.046755 0 2.764564 0
147
+ S S98 1 0.66098522 0.68637421 0.05251626 1 0 1.232263 0 5.47463 0 0 1.146423 0 5.984199 0 0 1.1913 0 5.96787 0 2.92508 0 0.54208 1.115289 0 5.994989 0
148
+ S S99 1 0.33903383 0.31362095 0.94748189 1 0 1.232284 0 5.474894 0 0 1.146355 0 5.984549 0 0 1.191231 0 5.968213 0 2.925454 0 0.542072 1.115219 0 5.995329 0
149
+ S S100 1 0.82454305 0.24733705 0.44118103 1 0 1.220656 0 5.499428 0 0 1.13054 0 6.009975 0 0 1.174759 0 5.993773 0 2.908096 0 0.548875 1.099602 0 6.020998 0
150
+ S S101 1 0.17545269 0.75267063 0.55881615 1 0 1.220735 0 5.499526 0 0 1.13057 0 6.010047 0 0 1.174806 0 5.993831 0 2.907927 0 0.548805 1.099638 0 6.021065 0
151
+ N N102 1 0.63984129 0.33356160 0.13474348 1 0 -0.349326 0 3.310218 0 0 -0.269886 0 3.624849 0 0 -0.290377 0 3.635815 0 -0.796317 0 -0.276358 -0.25629 0 3.617156 0
152
+ N N103 1 0.36015482 0.66643356 0.86525366 1 0 -0.349506 0 3.310289 0 0 -0.270034 0 3.624878 0 0 -0.290529 0 3.635845 0 -0.796501 0 -0.276386 -0.256423 0 3.617172 0
153
+ N N104 1 0.53499660 0.45831707 0.32673523 1 0 -0.344258 0 3.303374 0 0 -0.265565 0 3.614647 0 0 -0.285881 0 3.627304 0 -0.782711 0 -0.269054 -0.252203 0 3.605909 0
154
+ N N105 1 0.46500673 0.54169254 0.67326241 1 0 -0.344043 0 3.302922 0 0 -0.265414 0 3.614248 0 0 -0.285735 0 3.626912 0 -0.782864 0 -0.269006 -0.25206 0 3.605517 0
155
+ N N106 1 0.49713502 0.58621442 0.32681091 1 0 -0.22354 0 3.01547 0 0 -0.21421 0 3.294828 0 0 -0.22075 0 3.310359 0 -0.720552 0 -0.225534 -0.210039 0 3.284637 0
156
+ N N107 1 0.50287066 0.41378941 0.67318767 1 0 -0.223528 0 3.01526 0 0 -0.214212 0 3.294545 0 0 -0.220752 0 3.310073 0 -0.720933 0 -0.225494 -0.210034 0 3.28436 0
157
+ N N108 1 0.71740766 0.22333950 0.11928465 1 0 -0.217402 0 3.038535 0 0 -0.206466 0 3.318639 0 0 -0.213032 0 3.334592 0 -0.704847 0 -0.222196 -0.202183 0 3.308094 0
158
+ N N109 1 0.28258833 0.77665951 0.88070961 1 0 -0.217255 0 3.038598 0 0 -0.206282 0 3.318674 0 0 -0.212852 0 3.334638 0 -0.70444 0 -0.222114 -0.202011 0 3.308121 0
159
+ N N110 1 0.67467719 0.29070312 0.39442442 1 0 -0.638491 0 3.029973 0 0 -0.602152 0 3.342902 0 0 -0.627213 0 3.347173 0 -1.417299 0 -0.389591 -0.584074 0 3.339018 0
160
+ N N111 1 0.32532412 0.70930070 0.60557422 1 0 -0.638586 0 3.029994 0 0 -0.602204 0 3.342879 0 0 -0.627263 0 3.347146 0 -1.417288 0 -0.389582 -0.584125 0 3.338992 0
161
+ N N112 1 0.60196972 0.54961467 0.09148759 1 0 -0.629271 0 3.026669 0 0 -0.593589 0 3.339138 0 0 -0.61838 0 3.343736 0 -1.421938 0 -0.390232 -0.576108 0 3.335095 0
162
+ N N113 1 0.39803294 0.45038049 0.90851013 1 0 -0.629251 0 3.026625 0 0 -0.593573 0 3.339134 0 0 -0.618364 0 3.343729 0 -1.421932 0 -0.390216 -0.576095 0 3.335092 0
163
+ N N114 1 0.93616260 0.87265741 0.37342470 1 0 -0.675132 0 3.159763 0 0 -0.636941 0 3.388677 0 0 -0.658556 0 3.389016 0 -1.334637 0 -0.595527 -0.622326 0 3.388039 0
164
+ N N115 1 0.06382378 0.12733389 0.62658422 1 0 -0.67507 0 3.159652 0 0 -0.63685 0 3.388578 0 0 -0.658459 0 3.388923 0 -1.334454 0 -0.595546 -0.622235 0 3.387935 0
165
+ N N116 1 0.29350083 0.44471220 0.18516643 1 0 -0.663829 0 3.176829 0 0 -0.601686 0 3.423057 0 0 -0.620159 0 3.417073 0 -1.216104 0 -0.601018 -0.588741 0 3.426607 0
166
+ N N117 1 0.70650060 0.55528778 0.81483173 1 0 -0.663831 0 3.176777 0 0 -0.601723 0 3.423145 0 0 -0.620187 0 3.41715 0 -1.216089 0 -0.601028 -0.588784 0 3.426691 0
167
+ N N118 1 0.40735755 0.16861276 0.25507132 1 0 -0.331669 0 3.326685 0 0 -0.240559 0 3.601911 0 0 -0.259311 0 3.617351 0 -1.261994 0 -0.336792 -0.227743 0 3.591111 0
168
+ N N119 1 0.59264163 0.83138914 0.74493418 1 0 -0.331597 0 3.326853 0 0 -0.240606 0 3.602147 0 0 -0.259362 0 3.617595 0 -1.261978 0 -0.336836 -0.227791 0 3.59135 0
169
+ O O120 1 0.84524376 0.30585582 0.52676043 1 0 -0.634179 0 1.936064 0 0 -0.575259 0 2.175023 0 0 -0.596362 0 2.164173 0 -1.319487 0 -0.323797 -0.56008 0 2.182042 0
170
+ O O121 1 0.15475638 0.69415090 0.47323606 1 0 -0.634223 0 1.935978 0 0 -0.5753 0 2.174919 0 0 -0.596406 0 2.164064 0 -1.319531 0 -0.323829 -0.560132 0 2.181952 0
171
+ O O122 1 0.83120507 0.10716594 0.44600244 1 0 -0.617814 0 1.977921 0 0 -0.565257 0 2.216381 0 0 -0.583988 0 2.202431 0 -1.292945 0 -0.320191 -0.55176 0 2.225596 0
172
+ O O123 1 0.16879722 0.89284174 0.55399532 1 0 -0.617664 0 1.978005 0 0 -0.565162 0 2.216531 0 0 -0.583924 0 2.202593 0 -1.292904 0 -0.320097 -0.551662 0 2.225733 0
173
+ O O124 1 0.53714313 0.77227224 0.03132317 1 0 -0.609522 0 1.917188 0 0 -0.569706 0 2.157374 0 0 -0.589322 0 2.145855 0 -1.32306 0 -0.331665 -0.555661 0 2.164733 0
174
+ O O125 1 0.46287793 0.22772870 0.96867061 1 0 -0.609593 0 1.917377 0 0 -0.569682 0 2.157496 0 0 -0.589293 0 2.145983 0 -1.32338 0 -0.331721 -0.555637 0 2.164849 0
175
+ O O126 1 0.76905178 0.66961782 0.97821235 1 0 -0.672407 0 1.988754 0 0 -0.614692 0 2.238364 0 0 -0.636544 0 2.227048 0 -1.325779 0 -0.335465 -0.599218 0 2.245873 0
176
+ O O127 1 0.23096864 0.33036770 0.02178626 1 0 -0.672333 0 1.98881 0 0 -0.614587 0 2.238407 0 0 -0.636455 0 2.227142 0 -1.325479 0 -0.335377 -0.599115 0 2.245919 0
qmof_database/relaxed_structures/qmof-7003637.cif ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH24C30(NO2)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.25977267
5
+ _cell_length_b 9.51968166
6
+ _cell_length_c 9.64420077
7
+ _cell_angle_alpha 108.24957601
8
+ _cell_angle_beta 104.52316637
9
+ _cell_angle_gamma 107.61551503
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH24C30(NO2)4
12
+ _chemical_formula_sum 'Mn1 H24 C30 N4 O8'
13
+ _cell_volume 634.43124358
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_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
+ Mn Mn0 1 0.00000189 0.49999940 0.99999959 1 0.638808 0.744109 -1.265998 3.19308 -1.227
33
+ H H1 1 0.93302997 0.76336258 0.82274899 1 0.109468 0.129011 7e-06 1.027176 0.0
34
+ H H2 1 0.06696647 0.23663712 0.17724853 1 0.109447 0.128964 7e-06 1.027193 0.0
35
+ H H3 1 0.82341628 0.97330418 0.93406261 1 0.103922 0.101942 0.000201 1.003744 0.0
36
+ H H4 1 0.17658266 0.02669552 0.06593545 1 0.103919 0.101935 0.000201 1.003739 0.0
37
+ H H5 1 0.58221025 0.01331144 0.75626108 1 0.101462 0.11023 0.000215 1.031038 0.0
38
+ H H6 1 0.41778984 0.98669071 0.24374004 1 0.101472 0.110251 0.000215 1.031075 0.0
39
+ H H7 1 0.45344710 0.84718504 0.46842963 1 0.101576 0.097878 0.000353 1.047011 0.0
40
+ H H8 1 0.54655116 0.15281589 0.53157073 1 0.101562 0.097852 0.000353 1.04699 0.0
41
+ H H9 1 0.54555107 0.40265237 0.13310742 1 0.114511 0.144215 0.000182 0.991746 0.0
42
+ H H10 1 0.45444845 0.59734856 0.86689321 1 0.1145 0.144211 0.000182 0.991758 0.0
43
+ H H11 1 0.18622534 0.27514334 0.96698731 1 0.117182 0.088433 0.000385 1.032418 0.0
44
+ H H12 1 0.81377611 0.72485636 0.03301234 1 0.117188 0.088442 0.000385 1.032435 0.0
45
+ H H13 1 0.19579129 0.05590447 0.75762738 1 0.108089 0.117923 -8e-06 1.008116 0.0
46
+ H H14 1 0.80421015 0.94409524 0.24237227 1 0.108095 0.117916 -8e-06 1.008161 0.0
47
+ H H15 1 0.81335075 0.13236725 0.42045512 1 0.108191 0.119733 7.5e-05 1.009125 0.0
48
+ H H16 1 0.18664888 0.86763124 0.57954377 1 0.108203 0.119746 7.5e-05 1.009106 0.0
49
+ H H17 1 0.83114908 0.35489243 0.64364889 1 0.114719 0.078299 0.000606 1.053899 0.0
50
+ H H18 1 0.16884804 0.64510607 0.35635049 1 0.11474 0.078308 0.000606 1.053891 0.0
51
+ H H19 1 0.93842390 0.57798532 0.58726259 1 0.310567 0.280458 0.000219 0.989491 0.0
52
+ H H20 1 0.06157494 0.42201684 0.41273930 1 0.310581 0.280497 0.000219 0.989439 0.0
53
+ H H21 1 0.27335466 0.73058421 0.04241706 1 0.29236 0.365237 -8.2e-05 0.986751 -0.001
54
+ H H22 1 0.72664928 0.26941550 0.95758313 1 0.292376 0.365259 -8.2e-05 0.986722 -0.001
55
+ H H23 1 0.16336232 0.65912077 0.85411021 1 0.29132 0.36857 0.000411 0.981704 0.0
56
+ H H24 1 0.83664026 0.34088137 0.14589042 1 0.291312 0.368573 0.000411 0.981699 0.0
57
+ C C25 1 0.82761869 0.78178490 0.74603878 1 -0.09637 -0.192825 5.4e-05 3.966477 0.0
58
+ C C26 1 0.17237968 0.21821360 0.25396088 1 -0.09635 -0.192752 5.4e-05 3.9664 0.0
59
+ C C27 1 0.76478592 0.89730228 0.80731704 1 -0.082595 -0.050752 0.002026 4.001654 0.001
60
+ C C28 1 0.23521302 0.10269744 0.19268310 1 -0.082619 -0.050768 0.002025 4.001694 0.001
61
+ C C29 1 0.62848064 0.92028507 0.70749996 1 -0.096006 -0.091086 0.000106 3.995082 0.0
62
+ C C30 1 0.37151773 0.07971342 0.29249865 1 -0.096033 -0.091167 0.000106 3.995148 0.0
63
+ C C31 1 0.55561595 0.82682201 0.54618169 1 -0.089023 -0.113625 0.002161 3.978972 0.001
64
+ C C32 1 0.44438050 0.17317770 0.45381791 1 -0.088961 -0.113517 0.002161 3.978862 0.001
65
+ C C33 1 0.61364751 0.70585687 0.47965025 1 -0.011493 -0.017023 0.000591 4.000282 0.0
66
+ C C34 1 0.38635075 0.29414407 0.52035011 1 -0.011491 -0.017012 0.000591 4.000338 0.0
67
+ C C35 1 0.53969712 0.60117500 0.31386331 1 0.014034 0.015269 0.00831 3.939225 0.004
68
+ C C36 1 0.46030182 0.39882471 0.68613579 1 0.014032 0.015263 0.008308 3.939243 0.004
69
+ C C37 1 0.60049755 0.48408684 0.25809447 1 -0.09441 -0.275127 0.007555 3.903363 0.004
70
+ C C38 1 0.39950264 0.51591289 0.74190698 1 -0.094396 -0.27511 0.007553 3.903355 0.004
71
+ C C39 1 0.74903316 0.47208519 0.36168935 1 0.225234 0.502339 0.003526 4.13751 0.002
72
+ C C40 1 0.25096817 0.52791695 0.63831100 1 0.225221 0.502292 0.003525 4.137492 0.002
73
+ C C41 1 0.75220293 0.68543915 0.58234631 1 0.112898 0.218304 0.001112 3.989905 0.001
74
+ C C42 1 0.24779351 0.31456057 0.41765328 1 0.112888 0.21827 0.001112 3.98994 0.001
75
+ C C43 1 0.39866308 0.62474488 0.20086670 1 0.220194 0.555423 0.011966 4.169521 0.006
76
+ C C44 1 0.60133894 0.37525603 0.79913240 1 0.220164 0.555417 0.011964 4.169426 0.006
77
+ C C45 1 0.10575365 0.23952928 0.84384955 1 0.036405 0.073772 0.013172 3.931366 0.006
78
+ C C46 1 0.89424723 0.76046921 0.15614961 1 0.036389 0.073718 0.013166 3.931354 0.006
79
+ C C47 1 0.10759788 0.11421979 0.72418148 1 -0.083324 -0.165854 0.007226 3.973412 0.003
80
+ C C48 1 0.89240231 0.88577991 0.27581790 1 -0.083308 -0.165786 0.00723 3.973334 0.003
81
+ C C49 1 0.00144149 0.06663001 0.56487824 1 0.00087 0.086347 0.02446 3.981526 0.013
82
+ C C50 1 0.99855870 0.93336969 0.43512010 1 0.00088 0.08633 0.024451 3.981535 0.013
83
+ C C51 1 0.89922000 0.15715721 0.53879860 1 -0.086845 -0.168732 0.00652 3.955561 0.003
84
+ C C52 1 0.10077962 0.84284128 0.46120029 1 -0.086893 -0.168803 0.006524 3.955546 0.003
85
+ C C53 1 0.90735610 0.28342641 0.66411861 1 0.027938 0.05696 0.011291 3.975257 0.005
86
+ C C54 1 0.09264420 0.71657088 0.33588110 1 0.027991 0.057069 0.011285 3.975178 0.005
87
+ N N55 1 0.81504424 0.57189803 0.51855847 1 -0.377964 -0.342963 0.002824 3.599761 0.002
88
+ N N56 1 0.18495528 0.42810290 0.48144216 1 -0.377976 -0.343 0.002824 3.599791 0.002
89
+ N N57 1 0.00724183 0.32664429 0.81777231 1 -0.349278 -0.212678 0.031652 3.575725 0.025
90
+ N N58 1 0.99275779 0.67335421 0.18222761 1 -0.349315 -0.212711 0.031652 3.575739 0.025
91
+ O O59 1 0.82517399 0.37785165 0.31504734 1 -0.311154 -0.536321 0.001734 2.21298 0.001
92
+ O O60 1 0.17482734 0.62215050 0.68495406 1 -0.311154 -0.536286 0.001733 2.212916 0.001
93
+ O O61 1 0.45236279 0.74724612 0.17110979 1 -0.301804 -0.527838 0.004069 2.169375 0.003
94
+ O O62 1 0.54764230 0.25275601 0.82889034 1 -0.30177 -0.527817 0.004069 2.169373 0.003
95
+ O O63 1 0.23302449 0.51659456 0.14429938 1 -0.294044 -0.491134 -0.007297 2.439938 -0.002
96
+ O O64 1 0.76697877 0.48340633 0.85569791 1 -0.294036 -0.491115 -0.007296 2.439756 -0.002
97
+ O O65 1 0.14651585 0.68900759 0.95816888 1 -0.556048 -0.696475 -0.00261 2.223249 0.002
98
+ O O66 1 0.85348810 0.31099212 0.04183131 1 -0.556051 -0.696487 -0.00261 2.223244 0.002
qmof_database/relaxed_structures/qmof-74b0bf9.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SmH12C13N3O9F4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.76930310
5
+ _cell_length_b 10.87531451
6
+ _cell_length_c 11.56015469
7
+ _cell_angle_alpha 102.09118902
8
+ _cell_angle_beta 105.34404987
9
+ _cell_angle_gamma 100.63278797
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SmH12C13N3O9F4
12
+ _chemical_formula_sum 'Sm2 H24 C26 N6 O18 F8'
13
+ _cell_volume 1234.67003757
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
+ Sm Sm0 1 0.12096005 0.38000961 0.50418623 1 0 2.300505 0 1.634884 0 0 2.204016 0 1.979606 0 0 2.249577 0 1.938056 0 0 1.492843 2.100603 0 2.140028 0
49
+ Sm Sm1 1 0.87904226 0.61998870 0.49581251 1 0 2.30054 0 1.634822 0 0 2.204064 0 1.979534 0 0 2.249634 0 1.937981 0 0 1.492821 2.100643 0 2.139966 0
50
+ H H2 1 0.55453983 0.60188638 0.47547990 1 0 0.345231 0 0.910919 0 0 0.322953 0 0.977888 0 0 0.332153 0 0.970586 0 0 0.306749 0.316488 0 0.982906 0
51
+ H H3 1 0.44545710 0.39811001 0.52450938 1 0 0.345174 0 0.910911 0 0 0.322892 0 0.977895 0 0 0.332093 0 0.970593 0 0 0.306721 0.316428 0 0.982911 0
52
+ H H4 1 0.50426662 0.72758273 0.41761277 1 0 0.34891 0 0.880995 0 0 0.332339 0 0.939078 0 0 0.340324 0 0.93278 0 0 0.312603 0.326591 0 0.943797 0
53
+ H H5 1 0.49573671 0.27241947 0.58238525 1 0 0.348662 0 0.881173 0 0 0.332111 0 0.939239 0 0 0.340098 0 0.932944 0 0 0.312501 0.326362 0 0.943958 0
54
+ H H6 1 0.01887304 0.95116178 0.59263778 1 0 0.356377 0 0.903506 0 0 0.334453 0 0.968832 0 0 0.344175 0 0.960432 0 0 0.310467 0.327584 0 0.974679 0
55
+ H H7 1 0.98113591 0.04884330 0.40736562 1 0 0.356312 0 0.90365 0 0 0.334434 0 0.968893 0 0 0.344153 0 0.960504 0 0 0.310477 0.327566 0 0.974737 0
56
+ H H8 1 0.09615237 0.01274816 0.75350689 1 0 0.340798 0 0.85748 0 0 0.329334 0 0.907001 0 0 0.335904 0 0.902553 0 0 0.325479 0.324297 0 0.911034 0
57
+ H H9 1 0.90384560 0.98725896 0.24649860 1 0 0.340831 0 0.857395 0 0 0.329379 0 0.906909 0 0 0.335949 0 0.902458 0 0 0.325517 0.324342 0 0.910942 0
58
+ H H10 1 0.22648370 0.32883819 0.24629249 1 0 0.038913 0 0.925711 0 0 0.046356 0 0.994668 0 0 0.047841 0 0.989454 0 0 0.129446 0.045089 0 0.998283 0
59
+ H H11 1 0.77350607 0.67117092 0.75370277 1 0 0.038733 0 0.925953 0 0 0.046386 0 0.994693 0 0 0.04786 0 0.989483 0 0 0.12947 0.045114 0 0.998305 0
60
+ H H12 1 0.13133526 0.22961831 0.74347510 1 0 0.028557 0 0.929778 0 0 0.037508 0 0.997448 0 0 0.038202 0 0.993303 0 0 0.126032 0.036891 0 1.000275 0
61
+ H H13 1 0.86866694 0.77038682 0.25652410 1 0 0.028534 0 0.929648 0 0 0.037474 0 0.997329 0 0 0.03817 0 0.993182 0 0 0.126003 0.036855 0 1.000157 0
62
+ H H14 1 0.28794896 0.65886882 0.43282429 1 0 0.035448 0 0.903019 0 0 0.048152 0 0.962006 0 0 0.049378 0 0.957978 0 0 0.130824 0.046972 0 0.965201 0
63
+ H H15 1 0.71204919 0.34112853 0.56716634 1 0 0.035395 0 0.903051 0 0 0.048093 0 0.962061 0 0 0.049316 0 0.958037 0 0 0.130811 0.046914 0 0.965259 0
64
+ H H16 1 0.29542922 0.07449812 0.23580022 1 0 0.351432 0 0.84122 0 0 0.346018 0 0.879737 0 0 0.35227 0 0.876198 0 0 0.33796 0.341481 0 0.882585 0
65
+ H H17 1 0.70455492 0.92551106 0.76421273 1 0 0.35147 0 0.841147 0 0 0.34606 0 0.879647 0 0 0.352314 0 0.876105 0 0 0.338008 0.341523 0 0.882497 0
66
+ H H18 1 0.31292874 0.17850453 0.14059896 1 0 0.34153 0 0.881552 0 0 0.322924 0 0.946355 0 0 0.329594 0 0.941283 0 0 0.316525 0.318144 0 0.950107 0
67
+ H H19 1 0.68706811 0.82149480 0.85940646 1 0 0.341614 0 0.881418 0 0 0.322939 0 0.946308 0 0 0.32963 0 0.941205 0 0 0.316543 0.318158 0 0.95006 0
68
+ H H20 1 0.64806159 0.33178006 0.27858419 1 0 0.142135 0 0.960653 0 0 0.153749 0 1.031018 0 0 0.157052 0 1.029056 0 0 0.098874 0.15186 0 1.031409 0
69
+ H H21 1 0.35195765 0.66823858 0.72141400 1 0 0.141995 0 0.960732 0 0 0.153645 0 1.03107 0 0 0.156952 0 1.029109 0 0 0.098801 0.151756 0 1.031464 0
70
+ H H22 1 0.64215814 0.16822326 0.28662390 1 0 0.13905 0 0.921091 0 0 0.160029 0 0.975431 0 0 0.162423 0 0.974705 0 0 0.102516 0.158287 0 0.976251 0
71
+ H H23 1 0.35783953 0.83178676 0.71336652 1 0 0.139103 0 0.921105 0 0 0.160075 0 0.97543 0 0 0.162469 0 0.974704 0 0 0.102514 0.158333 0 0.97625 0
72
+ H H24 1 0.69014000 0.22023137 0.16575580 1 0 0.140217 0 0.930303 0 0 0.15936 0 0.98634 0 0 0.16193 0 0.985058 0 0 0.099214 0.157433 0 0.987686 0
73
+ H H25 1 0.30987576 0.77978144 0.83424126 1 0 0.140252 0 0.930243 0 0 0.15938 0 0.986292 0 0 0.161949 0 0.985011 0 0 0.099252 0.157452 0 0.987636 0
74
+ C C26 1 0.88723219 0.45345208 0.02912094 1 0 0.192003 0 3.800885 0 0 0.159612 0 4.099928 0 0 0.169021 0 4.108218 0 0 0.087665 0.152636 0 4.095777 0
75
+ C C27 1 0.11276810 0.54652774 0.97087972 1 0 0.191801 0 3.800677 0 0 0.159379 0 4.099701 0 0 0.168784 0 4.107988 0 0 0.087605 0.152409 0 4.095549 0
76
+ C C28 1 0.01340795 0.51277743 0.25977019 1 0 0.746146 0 3.865892 0 0 0.701456 0 4.166018 0 0 0.736532 0 4.152588 0 0 0.233778 0.677151 0 4.170841 0
77
+ C C29 1 0.98658700 0.48720436 0.74021659 1 0 0.746355 0 3.865933 0 0 0.701608 0 4.166106 0 0 0.736691 0 4.152669 0 0 0.233843 0.677314 0 4.170913 0
78
+ C C30 1 0.00711513 0.50771423 0.12610246 1 0 -0.202535 0 3.749999 0 0 -0.20986 0 4.017861 0 0 -0.214449 0 4.031518 0 0 -0.028022 -0.207656 0 4.010725 0
79
+ C C31 1 0.99289250 0.49226456 0.87388764 1 0 -0.202556 0 3.749631 0 0 -0.209818 0 4.017491 0 0 -0.214406 0 4.031149 0 0 -0.02805 -0.207627 0 4.010357 0
80
+ C C32 1 0.44175438 0.41758242 0.87524947 1 0 -0.19343 0 3.744259 0 0 -0.201024 0 4.015891 0 0 -0.204738 0 4.029265 0 0 -0.025353 -0.199063 0 4.008004 0
81
+ C C33 1 0.55823602 0.58241404 0.12476593 1 0 -0.193532 0 3.744688 0 0 -0.201105 0 4.016196 0 0 -0.204824 0 4.02957 0 0 -0.025294 -0.199143 0 4.00831 0
82
+ C C34 1 0.11963341 0.55404020 0.09428939 1 0 0.186029 0 3.805618 0 0 0.153073 0 4.107452 0 0 0.162359 0 4.115072 0 0 0.08507 0.146207 0 4.103712 0
83
+ C C35 1 0.88036802 0.44593669 0.90571096 1 0 0.186074 0 3.804688 0 0 0.153082 0 4.106532 0 0 0.162365 0 4.114158 0 0 0.08524 0.146224 0 4.102794 0
84
+ C C36 1 0.41660576 0.37943329 0.97615748 1 0 0.190909 0 3.785749 0 0 0.156693 0 4.089403 0 0 0.165907 0 4.096493 0 0 0.086624 0.150028 0 4.085515 0
85
+ C C37 1 0.58338449 0.62056611 0.02386365 1 0 0.190966 0 3.785653 0 0 0.156826 0 4.089198 0 0 0.166043 0 4.096285 0 0 0.086659 0.150159 0 4.085308 0
86
+ C C38 1 0.83896262 0.28997437 0.34523880 1 0 0.784568 0 3.809668 0 0 0.751105 0 4.102214 0 0 0.784231 0 4.092944 0 0 0.214471 0.728941 0 4.100333 0
87
+ C C39 1 0.16104718 0.71002681 0.65475971 1 0 0.784533 0 3.809743 0 0 0.751015 0 4.102372 0 0 0.784142 0 4.093105 0 0 0.214393 0.72885 0 4.10049 0
88
+ C C40 1 0.23547554 0.24149639 0.27876992 1 0 0.573588 0 3.807438 0 0 0.500486 0 4.118592 0 0 0.530245 0 4.113943 0 0 0.191927 0.480628 0 4.117582 0
89
+ C C41 1 0.76451021 0.75851179 0.72123543 1 0 0.573801 0 3.806999 0 0 0.500572 0 4.11816 0 0 0.530345 0 4.113513 0 0 0.192074 0.480723 0 4.117142 0
90
+ C C42 1 0.52677893 0.54038988 0.90276386 1 0 0.195556 0 3.785802 0 0 0.156921 0 4.090979 0 0 0.166459 0 4.098584 0 0 0.086574 0.149969 0 4.086956 0
91
+ C C43 1 0.47321574 0.45960461 0.09724959 1 0 0.195568 0 3.785982 0 0 0.156977 0 4.091134 0 0 0.166514 0 4.098742 0 0 0.086528 0.150025 0 4.08711 0
92
+ C C44 1 0.38257770 0.33142253 0.74140278 1 0 0.71144 0 3.921795 0 0 0.662929 0 4.231987 0 0 0.696145 0 4.222207 0 0 0.21293 0.639997 0 4.236494 0
93
+ C C45 1 0.61742012 0.66858752 0.25860931 1 0 0.711582 0 3.921674 0 0 0.66303 0 4.231992 0 0 0.696247 0 4.222212 0 0 0.212965 0.640095 0 4.236497 0
94
+ C C46 1 0.08304964 0.14969275 0.65754181 1 0 0.578896 0 3.807512 0 0 0.507501 0 4.108085 0 0 0.536158 0 4.106903 0 0 0.197504 0.488216 0 4.105272 0
95
+ C C47 1 0.91695840 0.85031623 0.34245869 1 0 0.578813 0 3.807824 0 0 0.507474 0 4.10838 0 0 0.536128 0 4.1072 0 0 0.197476 0.488189 0 4.105563 0
96
+ C C48 1 0.36346942 0.60564070 0.46048060 1 0 0.573322 0 3.801783 0 0 0.50005 0 4.106708 0 0 0.528683 0 4.105142 0 0 0.193465 0.480546 0 4.10531 0
97
+ C C49 1 0.63652848 0.39435568 0.53951065 1 0 0.573546 0 3.801763 0 0 0.500237 0 4.106755 0 0 0.528871 0 4.105194 0 0 0.193442 0.480725 0 4.105364 0
98
+ C C50 1 0.69559501 0.25169609 0.26393064 1 0 -0.453796 0 3.647143 0 0 -0.529068 0 3.878925 0 0 -0.535932 0 3.880577 0 0 -0.239929 -0.524591 0 3.877931 0
99
+ C C51 1 0.30441690 0.74831675 0.73606464 1 0 -0.453731 0 3.647186 0 0 -0.528998 0 3.87897 0 0 -0.535868 0 3.880621 0 0 -0.239882 -0.524521 0 3.877976 0
100
+ N N52 1 0.48427988 0.65456623 0.45848992 1 0 -0.626946 0 3.140313 0 0 -0.583072 0 3.377249 0 0 -0.606871 0 3.374411 0 0 -0.55445 -0.567227 0 3.379967 0
101
+ N N53 1 0.51572071 0.34543306 0.54150168 1 0 -0.626671 0 3.140488 0 0 -0.582791 0 3.377439 0 0 -0.606592 0 3.374606 0 0 -0.554299 -0.566944 0 3.380153 0
102
+ N N54 1 0.05981895 0.03058590 0.67017505 1 0 -0.612476 0 3.14058 0 0 -0.571125 0 3.373925 0 0 -0.593456 0 3.369676 0 0 -0.547862 -0.556384 0 3.378064 0
103
+ N N55 1 0.94018147 0.96941242 0.32982756 1 0 -0.612484 0 3.140906 0 0 -0.571196 0 3.374241 0 0 -0.593523 0 3.36999 0 0 -0.547956 -0.556458 0 3.378385 0
104
+ N N56 1 0.28101815 0.15600225 0.21048498 1 0 -0.646222 0 3.110888 0 0 -0.605576 0 3.335929 0 0 -0.62814 0 3.331949 0 0 -0.555932 -0.590558 0 3.338996 0
105
+ N N57 1 0.71897133 0.84400200 0.78951530 1 0 -0.646242 0 3.111 0 0 -0.60555 0 3.336185 0 0 -0.628136 0 3.332152 0 0 -0.555957 -0.590536 0 3.339254 0
106
+ O O58 1 0.88103019 0.39368583 0.43857356 1 0 -0.869098 0 2.138774 0 0 -0.823456 0 2.395561 0 0 -0.849324 0 2.384222 0 0 -0.455344 -0.788522 0 2.402937 0
107
+ O O59 1 0.11897529 0.60631343 0.56143046 1 0 -0.868998 0 2.138834 0 0 -0.823373 0 2.395702 0 0 -0.849235 0 2.38436 0 0 -0.45524 -0.788436 0 2.403069 0
108
+ O O60 1 0.05049856 0.17423594 0.55328522 1 0 -0.646323 0 2.085943 0 0 -0.591024 0 2.326495 0 0 -0.615326 0 2.31838 0 0 -0.360964 -0.565533 0 2.332997 0
109
+ O O61 1 0.94951552 0.82576326 0.44671393 1 0 -0.646155 0 2.086038 0 0 -0.590902 0 2.326604 0 0 -0.615209 0 2.31849 0 0 -0.360839 -0.56541 0 2.333104 0
110
+ O O62 1 0.08694623 0.44879842 0.31170228 1 0 -0.708595 0 2.067394 0 0 -0.674714 0 2.320445 0 0 -0.699776 0 2.31068 0 0 -0.368022 -0.648969 0 2.328341 0
111
+ O O63 1 0.91305564 0.55120184 0.68829673 1 0 -0.708631 0 2.067152 0 0 -0.67478 0 2.320249 0 0 -0.699843 0 2.310478 0 0 -0.368072 -0.649032 0 2.328136 0
112
+ O O64 1 0.33340573 0.50366084 0.49353378 1 0 -0.654771 0 2.128749 0 0 -0.598356 0 2.381188 0 0 -0.623282 0 2.374919 0 0 -0.360476 -0.57328 0 2.386486 0
113
+ O O65 1 0.66659482 0.49633844 0.50645262 1 0 -0.654891 0 2.128565 0 0 -0.598461 0 2.381035 0 0 -0.623384 0 2.374753 0 0 -0.360432 -0.573379 0 2.38633 0
114
+ O O66 1 0.30366745 0.37709934 0.66862751 1 0 -0.747689 0 2.051291 0 0 -0.71236 0 2.320428 0 0 -0.737508 0 2.308108 0 0 -0.414922 -0.684043 0 2.331022 0
115
+ O O67 1 0.69633621 0.62291455 0.33138415 1 0 -0.747768 0 2.051391 0 0 -0.712405 0 2.320525 0 0 -0.737556 0 2.308206 0 0 -0.414884 -0.684087 0 2.331115 0
116
+ O O68 1 0.91771201 0.22200582 0.32488846 1 0 -0.675873 0 1.930782 0 0 -0.637325 0 2.153238 0 0 -0.66068 0 2.144881 0 0 -0.351583 -0.615212 0 2.159535 0
117
+ O O69 1 0.08228884 0.77799055 0.67511387 1 0 -0.675966 0 1.930677 0 0 -0.637374 0 2.153136 0 0 -0.66073 0 2.144785 0 0 -0.351627 -0.615259 0 2.159431 0
118
+ O O70 1 0.20381947 0.22502147 0.37168216 1 0 -0.60816 0 2.020539 0 0 -0.566843 0 2.270148 0 0 -0.587838 0 2.259743 0 0 -0.34624 -0.543585 0 2.278507 0
119
+ O O71 1 0.79617339 0.77498858 0.62830711 1 0 -0.608298 0 2.019624 0 0 -0.567 0 2.269287 0 0 -0.588013 0 2.2589 0 0 -0.346394 -0.543741 0 2.277641 0
120
+ O O72 1 0.94368748 0.57851870 0.30433246 1 0 -0.699291 0 2.036205 0 0 -0.666491 0 2.284399 0 0 -0.690461 0 2.27391 0 0 -0.364283 -0.641033 0 2.292404 0
121
+ O O73 1 0.05630173 0.42146313 0.69565554 1 0 -0.699332 0 2.036613 0 0 -0.666495 0 2.284796 0 0 -0.69047 0 2.27431 0 0 -0.364242 -0.641043 0 2.292797 0
122
+ O O74 1 0.41828780 0.22913239 0.71525556 1 0 -0.604942 0 1.828299 0 0 -0.577628 0 2.027668 0 0 -0.597969 0 2.017497 0 0 -0.3396 -0.563211 0 2.034545 0
123
+ O O75 1 0.58171051 0.77087959 0.28475184 1 0 -0.605067 0 1.828207 0 0 -0.57775 0 2.027619 0 0 -0.598087 0 2.017446 0 0 -0.339743 -0.563334 0 2.034498 0
124
+ F F76 1 0.33201326 0.26103640 0.95763892 1 0 -0.19051 0 1.176385 0 0 -0.143979 0 1.33573 0 0 -0.151054 0 1.324454 0 0 -0.104927 -0.139013 0 1.343776 0
125
+ F F77 1 0.66797744 0.73897565 0.04237704 1 0 -0.190527 0 1.175989 0 0 -0.144015 0 1.335286 0 0 -0.151088 0 1.324012 0 0 -0.105002 -0.13905 0 1.343333 0
126
+ F F78 1 0.55817876 0.58440486 0.80915228 1 0 -0.184723 0 1.234635 0 0 -0.126525 0 1.396469 0 0 -0.134906 0 1.386446 0 0 -0.087644 -0.120656 0 1.403561 0
127
+ F F79 1 0.44183318 0.41558950 0.19086184 1 0 -0.184737 0 1.234697 0 0 -0.126551 0 1.39652 0 0 -0.134933 0 1.386497 0 0 -0.08768 -0.120683 0 1.403613 0
128
+ F F80 1 0.77504259 0.40369007 0.05386853 1 0 -0.156049 0 1.223462 0 0 -0.110724 0 1.388687 0 0 -0.119753 0 1.380311 0 0 -0.083716 -0.104591 0 1.394887 0
129
+ F F81 1 0.22496046 0.59630043 0.94612019 1 0 -0.156114 0 1.223162 0 0 -0.110779 0 1.38838 0 0 -0.119809 0 1.380001 0 0 -0.083765 -0.104646 0 1.394579 0
130
+ F F82 1 0.23880179 0.61006525 0.18475794 1 0 -0.159953 0 1.220337 0 0 -0.117741 0 1.387896 0 0 -0.124969 0 1.37695 0 0 -0.09019 -0.112784 0 1.395783 0
131
+ F F83 1 0.76118038 0.38990493 0.81521655 1 0 -0.160136 0 1.219726 0 0 -0.117915 0 1.387268 0 0 -0.125145 0 1.376323 0 0 -0.090392 -0.112959 0 1.395156 0
qmof_database/relaxed_structures/qmof-755604a.cif ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH6C6IN2O
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 3.98539024
5
+ _cell_length_b 13.38063492
6
+ _cell_length_c 16.44367174
7
+ _cell_angle_alpha 108.72615724
8
+ _cell_angle_beta 90.00024435
9
+ _cell_angle_gamma 90.00134209
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH6C6IN2O
12
+ _chemical_formula_sum 'Cu4 H24 C24 I4 N8 O4'
13
+ _cell_volume 830.47318340
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cu Cu0 1 0.55586460 0.56891126 0.25344111 1 0 0.236219 0 2.223561 0 0 0.156275 0 2.711297 0 0 0.169037 0 2.65392 0 0 0.24662 0.149474 0 2.750066 0
49
+ Cu Cu1 1 0.94414274 0.56890722 0.75344434 1 0 0.236131 0 2.223626 0 0 0.156228 0 2.711367 0 0 0.168987 0 2.654 0 0 0.24667 0.149449 0 2.750109 0
50
+ Cu Cu2 1 0.44413865 0.43109156 0.74655622 1 0 0.236151 0 2.223712 0 0 0.156204 0 2.711484 0 0 0.16904 0 2.654061 0 0 0.246626 0.14944 0 2.750206 0
51
+ Cu Cu3 1 0.05585299 0.43108291 0.24655753 1 0 0.236147 0 2.22355 0 0 0.156243 0 2.71123 0 0 0.169038 0 2.653921 0 0 0.246651 0.149468 0 2.749988 0
52
+ H H4 1 0.86026962 0.56387895 0.09091470 1 0 0.073287 0 0.956031 0 0 0.08018 0 1.025031 0 0 0.083514 0 1.021531 0 0 0.098792 0.07755 0 1.027889 0
53
+ H H5 1 0.63975166 0.56388023 0.59092394 1 0 0.073308 0 0.95609 0 0 0.080196 0 1.025055 0 0 0.08353 0 1.021555 0 0 0.098794 0.077562 0 1.027927 0
54
+ H H6 1 0.13974869 0.43612310 0.90908000 1 0 0.073285 0 0.956017 0 0 0.080167 0 1.025037 0 0 0.083498 0 1.021542 0 0 0.098783 0.077535 0 1.027898 0
55
+ H H7 1 0.36023654 0.43612095 0.40908147 1 0 0.073265 0 0.955931 0 0 0.080139 0 1.024949 0 0 0.08347 0 1.021452 0 0 0.098794 0.077507 0 1.027817 0
56
+ H H8 1 0.00302763 0.68939598 0.01277420 1 0 0.095974 0 1.001886 0 0 0.105722 0 1.066702 0 0 0.108522 0 1.066625 0 0 0.084967 0.103493 0 1.067212 0
57
+ H H9 1 0.49699428 0.68940178 0.51278861 1 0 0.09588 0 1.002061 0 0 0.105639 0 1.066891 0 0 0.108435 0 1.066812 0 0 0.084918 0.103411 0 1.067403 0
58
+ H H10 1 0.99694049 0.31059984 0.98720971 1 0 0.095964 0 1.001958 0 0 0.105662 0 1.066832 0 0 0.108455 0 1.066748 0 0 0.084965 0.103434 0 1.067345 0
59
+ H H11 1 0.50299893 0.31060409 0.48722353 1 0 0.095941 0 1.001872 0 0 0.105687 0 1.066717 0 0 0.10849 0 1.066638 0 0 0.084945 0.103456 0 1.067226 0
60
+ H H12 1 0.53569217 0.93586483 0.22012118 1 0 0.121437 0 0.945953 0 0 0.126507 0 1.014658 0 0 0.130839 0 1.011677 0 0 0.113452 0.12339 0 1.016913 0
61
+ H H13 1 0.96432018 0.93587109 0.72014297 1 0 0.121593 0 0.945991 0 0 0.126603 0 1.01475 0 0 0.130917 0 1.011794 0 0 0.113473 0.123479 0 1.017 0
62
+ H H14 1 0.46428097 0.06413257 0.77986315 1 0 0.12156 0 0.945897 0 0 0.126611 0 1.0146 0 0 0.130946 0 1.011615 0 0 0.113477 0.123482 0 1.016862 0
63
+ H H15 1 0.03567805 0.06412523 0.27987695 1 0 0.121428 0 0.945818 0 0 0.126496 0 1.014515 0 0 0.130807 0 1.011557 0 0 0.113459 0.123375 0 1.016773 0
64
+ H H16 1 0.39952023 0.79892074 0.28778033 1 0 0.084664 0 0.935337 0 0 0.092431 0 1.000075 0 0 0.095642 0 0.997228 0 0 0.110258 0.090013 0 1.002255 0
65
+ H H17 1 0.10051560 0.79892560 0.78779475 1 0 0.084856 0 0.935067 0 0 0.092575 0 0.999857 0 0 0.095807 0 0.996985 0 0 0.110379 0.090121 0 1.002076 0
66
+ H H18 1 0.60049557 0.20108289 0.71221539 1 0 0.08474 0 0.935251 0 0 0.092494 0 1.000007 0 0 0.095704 0 0.997161 0 0 0.110289 0.090042 0 1.002211 0
67
+ H H19 1 0.89948012 0.20106607 0.21221178 1 0 0.084662 0 0.935137 0 0 0.092405 0 0.999925 0 0 0.095622 0 0.99707 0 0 0.110328 0.089956 0 1.002146 0
68
+ H H20 1 0.91304460 0.92171859 0.94638847 1 0 0.345049 0 0.924225 0 0 0.325627 0 0.986526 0 0 0.335574 0 0.977699 0 0 0.293998 0.318564 0 0.99276 0
69
+ H H21 1 0.58698622 0.92170935 0.44639694 1 0 0.345074 0 0.924141 0 0 0.325674 0 0.986412 0 0 0.335624 0 0.977589 0 0 0.294053 0.318613 0 0.992661 0
70
+ H H22 1 0.08696617 0.07829534 0.05360513 1 0 0.34506 0 0.92418 0 0 0.325688 0 0.986406 0 0 0.335642 0 0.977577 0 0 0.294032 0.318629 0 0.992655 0
71
+ H H23 1 0.41305717 0.07828630 0.55360821 1 0 0.345051 0 0.924255 0 0 0.325638 0 0.986535 0 0 0.335591 0 0.9777 0 0 0.293983 0.318575 0 0.992771 0
72
+ H H24 1 0.75186370 0.79896464 0.94743292 1 0 0.310506 0 0.940304 0 0 0.293171 0 1.010588 0 0 0.300486 0 1.005203 0 0 0.276445 0.287881 0 1.014561 0
73
+ H H25 1 0.74812758 0.79896947 0.44743251 1 0 0.310494 0 0.940283 0 0 0.293135 0 1.010599 0 0 0.300452 0 1.005225 0 0 0.276483 0.287846 0 1.014574 0
74
+ H H26 1 0.24811697 0.20103260 0.05257083 1 0 0.31052 0 0.94026 0 0 0.293169 0 1.01055 0 0 0.300488 0 1.005172 0 0 0.276487 0.287882 0 1.014526 0
75
+ H H27 1 0.25186061 0.20103258 0.55256280 1 0 0.310597 0 0.94012 0 0 0.293235 0 1.010427 0 0 0.300554 0 1.005054 0 0 0.276478 0.287941 0 1.014399 0
76
+ C C28 1 0.78853856 0.64688318 0.11656284 1 0 0.123336 0 3.685229 0 0 0.095322 0 3.934312 0 0 0.10116 0 3.951059 0 0 0.035012 0.091206 0 3.923661 0
77
+ C C29 1 0.71148460 0.64688664 0.61657151 1 0 0.123158 0 3.685421 0 0 0.095275 0 3.934418 0 0 0.101109 0 3.951165 0 0 0.034966 0.091148 0 3.92378 0
78
+ C C30 1 0.21146218 0.35312043 0.88343471 1 0 0.123408 0 3.68511 0 0 0.095404 0 3.934191 0 0 0.101235 0 3.950937 0 0 0.035023 0.091295 0 3.923562 0
79
+ C C31 1 0.28849356 0.35310429 0.38342935 1 0 0.123241 0 3.685894 0 0 0.095317 0 3.934912 0 0 0.101158 0 3.951664 0 0 0.034971 0.091197 0 3.924264 0
80
+ C C32 1 0.86487967 0.71745474 0.07311976 1 0 -0.13581 0 3.737547 0 0 -0.15393 0 3.976796 0 0 -0.160047 0 3.999749 0 0 -0.09064 -0.15006 0 3.961884 0
81
+ C C33 1 0.63514053 0.71746072 0.57312965 1 0 -0.135839 0 3.737387 0 0 -0.154076 0 3.976597 0 0 -0.160184 0 3.999543 0 0 -0.090687 -0.150201 0 3.961698 0
82
+ C C34 1 0.13510351 0.28254023 0.92687062 1 0 -0.135968 0 3.737274 0 0 -0.154025 0 3.976595 0 0 -0.160125 0 3.999533 0 0 -0.09067 -0.150152 0 3.961692 0
83
+ C C35 1 0.36485770 0.28254680 0.42687380 1 0 -0.135768 0 3.73778 0 0 -0.153905 0 3.976995 0 0 -0.160026 0 3.999945 0 0 -0.090631 -0.150026 0 3.96209 0
84
+ C C36 1 0.77358063 0.82348788 0.10926501 1 0 -0.008664 0 3.732031 0 0 0.009609 0 3.964524 0 0 0.008517 0 3.985052 0 0 0.003727 0.010108 0 3.950862 0
85
+ C C37 1 0.72646100 0.82349931 0.60928128 1 0 -0.008277 0 3.731868 0 0 0.010126 0 3.964131 0 0 0.009029 0 3.984655 0 0 0.00396 0.010622 0 3.950465 0
86
+ C C38 1 0.22639502 0.17650396 0.89072089 1 0 -0.008189 0 3.731617 0 0 0.009995 0 3.964202 0 0 0.008894 0 3.984732 0 0 0.003926 0.010488 0 3.950538 0
87
+ C C39 1 0.27357738 0.17651214 0.39072443 1 0 -0.008518 0 3.732234 0 0 0.009713 0 3.964692 0 0 0.008624 0 3.985216 0 0 0.003816 0.010213 0 3.95103 0
88
+ C C40 1 0.60880325 0.85414510 0.18857404 1 0 -0.112875 0 3.686923 0 0 -0.136647 0 3.937528 0 0 -0.141494 0 3.956632 0 0 -0.07242 -0.133524 0 3.92503 0
89
+ C C41 1 0.89122726 0.85414843 0.68858891 1 0 -0.113196 0 3.687202 0 0 -0.137018 0 3.937858 0 0 -0.141853 0 3.95697 0 0 -0.072476 -0.133883 0 3.92534 0
90
+ C C42 1 0.39118494 0.14585305 0.81141476 1 0 -0.113165 0 3.686846 0 0 -0.136948 0 3.937578 0 0 -0.141793 0 3.956675 0 0 -0.072529 -0.133819 0 3.925056 0
91
+ C C43 1 0.10880359 0.14585424 0.31142724 1 0 -0.112924 0 3.687356 0 0 -0.136649 0 3.937919 0 0 -0.141479 0 3.95704 0 0 -0.072429 -0.133518 0 3.925413 0
92
+ C C44 1 0.53499113 0.77812486 0.22699126 1 0 0.125097 0 3.662032 0 0 0.095438 0 3.914174 0 0 0.101503 0 3.931328 0 0 0.041483 0.091329 0 3.902919 0
93
+ C C45 1 0.96503681 0.77812645 0.72700512 1 0 0.124849 0 3.661764 0 0 0.095264 0 3.913935 0 0 0.101317 0 3.931073 0 0 0.041323 0.091168 0 3.902685 0
94
+ C C46 1 0.46500710 0.22187877 0.77300386 1 0 0.125086 0 3.662005 0 0 0.095464 0 3.914142 0 0 0.101524 0 3.931294 0 0 0.041452 0.091391 0 3.90289 0
95
+ C C47 1 0.03497145 0.22186752 0.27301114 1 0 0.125192 0 3.661684 0 0 0.095542 0 3.913837 0 0 0.101613 0 3.930979 0 0 0.041473 0.091447 0 3.902607 0
96
+ C C48 1 0.86062872 0.90373267 0.06652722 1 0 0.607375 0 3.848291 0 0 0.561333 0 4.134541 0 0 0.590821 0 4.132124 0 0 0.240155 0.541423 0 4.135627 0
97
+ C C49 1 0.63941321 0.90373941 0.56654460 1 0 0.606836 0 3.848432 0 0 0.560889 0 4.134495 0 0 0.590383 0 4.132084 0 0 0.240027 0.540977 0 4.135565 0
98
+ C C50 1 0.13936700 0.09626391 0.93345994 1 0 0.60686 0 3.848588 0 0 0.560945 0 4.134737 0 0 0.590437 0 4.132328 0 0 0.240059 0.54104 0 4.135811 0
99
+ C C51 1 0.36062767 0.09626327 0.43347094 1 0 0.607122 0 3.84849 0 0 0.561159 0 4.134654 0 0 0.590648 0 4.132244 0 0 0.240162 0.541245 0 4.135736 0
100
+ I I52 1 0.57301144 0.38356894 0.13441104 1 0 -0.35623 0 1.846838 0 0 -0.305265 0 2.312578 0 0 -0.319206 0 2.267333 0 0 -0.158944 -0.295045 0 2.344821 0
101
+ I I53 1 0.92696169 0.38356557 0.63441139 1 0 -0.356175 0 1.846847 0 0 -0.305199 0 2.312609 0 0 -0.319162 0 2.267357 0 0 -0.158919 -0.294989 0 2.344826 0
102
+ I I54 1 0.42696923 0.61643307 0.86558912 1 0 -0.356199 0 1.84686 0 0 -0.305241 0 2.312627 0 0 -0.319187 0 2.267373 0 0 -0.158932 -0.295032 0 2.344858 0
103
+ I I55 1 0.07303152 0.61643172 0.36558509 1 0 -0.356207 0 1.846822 0 0 -0.305243 0 2.312593 0 0 -0.319172 0 2.267328 0 0 -0.158942 -0.295021 0 2.344832 0
104
+ N N56 1 0.62289792 0.67565343 0.19202309 1 0 -0.264559 0 3.369275 0 0 -0.190124 0 3.65237 0 0 -0.203862 0 3.664438 0 0 -0.359021 -0.181554 0 3.644507 0
105
+ N N57 1 0.87712896 0.67565826 0.69203469 1 0 -0.264237 0 3.369312 0 0 -0.189935 0 3.652474 0 0 -0.203675 0 3.664559 0 0 -0.358979 -0.181335 0 3.644592 0
106
+ N N58 1 0.37710031 0.32435179 0.80797063 1 0 -0.264635 0 3.369401 0 0 -0.19022 0 3.652535 0 0 -0.203955 0 3.664616 0 0 -0.359077 -0.181688 0 3.644704 0
107
+ N N59 1 0.12288182 0.32434134 0.30797090 1 0 -0.264524 0 3.369299 0 0 -0.190188 0 3.652459 0 0 -0.203941 0 3.664551 0 0 -0.359087 -0.181594 0 3.644601 0
108
+ N N60 1 0.84440733 0.87161862 0.98056625 1 0 -0.671596 0 3.111386 0 0 -0.632853 0 3.335141 0 0 -0.655869 0 3.329079 0 0 -0.565296 -0.61709 0 3.33921 0
109
+ N N61 1 0.65560276 0.87162175 0.48058173 1 0 -0.67128 0 3.111302 0 0 -0.632574 0 3.334946 0 0 -0.655602 0 3.32889 0 0 -0.565301 -0.616824 0 3.339023 0
110
+ N N62 1 0.15557585 0.12838269 0.01942338 1 0 -0.67138 0 3.11134 0 0 -0.63267 0 3.334954 0 0 -0.655701 0 3.328893 0 0 -0.565325 -0.61692 0 3.33904 0
111
+ N N63 1 0.34442056 0.12838095 0.51943017 1 0 -0.671548 0 3.111413 0 0 -0.632805 0 3.335115 0 0 -0.655834 0 3.32905 0 0 -0.565285 -0.617043 0 3.339179 0
112
+ O O64 1 0.94852620 0.99469401 0.11145362 1 0 -0.573265 0 1.904934 0 0 -0.522853 0 2.11149 0 0 -0.545213 0 2.104945 0 0 -0.298654 -0.507223 0 2.115497 0
113
+ O O65 1 0.55147095 0.99470876 0.61146576 1 0 -0.573142 0 1.904817 0 0 -0.522736 0 2.111261 0 0 -0.545096 0 2.104719 0 0 -0.298601 -0.507101 0 2.115245 0
114
+ O O66 1 0.05144192 0.00529542 0.88853772 1 0 -0.573038 0 1.905003 0 0 -0.52265 0 2.111498 0 0 -0.545006 0 2.10496 0 0 -0.298577 -0.507014 0 2.115482 0
115
+ O O67 1 0.44854987 0.00530347 0.38854138 1 0 -0.573191 0 1.905069 0 0 -0.522842 0 2.111632 0 0 -0.545201 0 2.105091 0 0 -0.298712 -0.507209 0 2.115636 0
qmof_database/relaxed_structures/qmof-7833495.cif ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Li2H10C7SO10
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.35385451
5
+ _cell_length_b 7.97004313
6
+ _cell_length_c 11.67455892
7
+ _cell_angle_alpha 103.92734037
8
+ _cell_angle_beta 94.12810219
9
+ _cell_angle_gamma 116.64260604
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Li2H10C7SO10
12
+ _chemical_formula_sum 'Li4 H20 C14 S2 O20'
13
+ _cell_volume 580.71301599
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Li Li0 1 0.05592828 0.42882959 0.84379102 1 0 0.850564 0 0.420047 0 0 0.81996 0 0.511641 0 0 0.827332 0 0.497613 0 0 0.525537 0.814616 0 0.521751 0
49
+ Li Li1 1 0.94407848 0.57116988 0.15620851 1 0 0.850565 0 0.420038 0 0 0.819951 0 0.511643 0 0 0.827323 0 0.497615 0 0 0.525542 0.814605 0 0.521755 0
50
+ Li Li2 1 0.04268454 0.95963368 0.20499974 1 0 0.871059 0 0.341895 0 0 0.83058 0 0.443233 0 0 0.839777 0 0.427397 0 0 0.466547 0.823838 0 0.454758 0
51
+ Li Li3 1 0.95732017 0.04037000 0.79499776 1 0 0.871054 0 0.34191 0 0 0.830563 0 0.443273 0 0 0.839761 0 0.427436 0 0 0.466543 0.823814 0 0.454796 0
52
+ H H4 1 0.36857295 0.57226749 0.01833995 1 0 0.42309 0 0.880216 0 0 0.392622 0 0.944158 0 0 0.402198 0 0.929877 0 0 0.3014 0.385867 0 0.954241 0
53
+ H H5 1 0.63143348 0.42774225 0.98166107 1 0 0.423053 0 0.88028 0 0 0.392626 0 0.944179 0 0 0.4022 0 0.929901 0 0 0.30144 0.385871 0 0.954266 0
54
+ H H6 1 0.42111259 0.51651280 0.89109288 1 0 0.429885 0 0.86757 0 0 0.402492 0 0.925769 0 0 0.411659 0 0.91224 0 0 0.306295 0.396054 0 0.93527 0
55
+ H H7 1 0.57889633 0.48349385 0.10890521 1 0 0.429817 0 0.867656 0 0 0.402427 0 0.925845 0 0 0.411594 0 0.912314 0 0 0.306306 0.395989 0 0.935348 0
56
+ H H8 1 0.71513017 0.17713929 0.88577462 1 0 0.459527 0 0.787352 0 0 0.443227 0 0.83563 0 0 0.451153 0 0.823941 0 0 0.349179 0.437556 0 0.844058 0
57
+ H H9 1 0.28487024 0.82286413 0.11421926 1 0 0.459611 0 0.787173 0 0 0.443309 0 0.835508 0 0 0.451235 0 0.823818 0 0 0.349217 0.437637 0 0.843938 0
58
+ H H10 1 0.90161506 0.25415327 0.99571829 1 0 0.44246 0 0.855299 0 0 0.41322 0 0.915699 0 0 0.423024 0 0.901167 0 0 0.316605 0.406298 0 0.925974 0
59
+ H H11 1 0.09837712 0.74584444 0.00427788 1 0 0.4424 0 0.855384 0 0 0.413171 0 0.915768 0 0 0.422976 0 0.901236 0 0 0.316573 0.406252 0 0.926038 0
60
+ H H12 1 0.76567692 0.87153299 0.00650359 1 0 0.426312 0 0.868709 0 0 0.399394 0 0.926198 0 0 0.40864 0 0.912401 0 0 0.302954 0.392864 0 0.935957 0
61
+ H H13 1 0.23433405 0.12847227 0.99349522 1 0 0.426347 0 0.868658 0 0 0.399418 0 0.92617 0 0 0.408664 0 0.912373 0 0 0.302964 0.392883 0 0.935937 0
62
+ H H14 1 0.78665955 0.02537670 0.12653645 1 0 0.424223 0 0.843706 0 0 0.402308 0 0.904592 0 0 0.411207 0 0.891262 0 0 0.315478 0.39595 0 0.914152 0
63
+ H H15 1 0.21335275 0.97463416 0.87345894 1 0 0.424286 0 0.843631 0 0 0.40239 0 0.90447 0 0 0.411288 0 0.891143 0 0 0.315538 0.396028 0 0.914036 0
64
+ H H16 1 0.87413174 0.07290115 0.39081988 1 0 0.400176 0 0.885677 0 0 0.371742 0 0.956486 0 0 0.384157 0 0.943534 0 0 0.31145 0.363072 0 0.96543 0
65
+ H H17 1 0.12585916 0.92709384 0.60917928 1 0 0.400104 0 0.885587 0 0 0.371661 0 0.956423 0 0 0.384073 0 0.943478 0 0 0.311437 0.362995 0 0.965346 0
66
+ H H18 1 0.65763873 0.94902867 0.58329540 1 0 0.378486 0 0.916929 0 0 0.348614 0 0.996446 0 0 0.360066 0 0.983659 0 0 0.301367 0.340529 0 1.005407 0
67
+ H H19 1 0.34235922 0.05096943 0.41670618 1 0 0.378406 0 0.91707 0 0 0.348538 0 0.996581 0 0 0.359987 0 0.983799 0 0 0.301351 0.340456 0 1.00554 0
68
+ H H20 1 0.29561650 0.59481854 0.70318918 1 0 0.121703 0 0.93388 0 0 0.131799 0 0.994605 0 0 0.136204 0 0.990565 0 0 0.121407 0.128629 0 0.997556 0
69
+ H H21 1 0.70437167 0.40517643 0.29680988 1 0 0.121698 0 0.933845 0 0 0.13178 0 0.994596 0 0 0.136184 0 0.990558 0 0 0.121404 0.128609 0 0.997545 0
70
+ H H22 1 0.49650808 0.75032031 0.38867004 1 0 0.136585 0 0.931558 0 0 0.145381 0 0.99057 0 0 0.149837 0 0.986861 0 0 0.11811 0.142125 0 0.99333 0
71
+ H H23 1 0.50349251 0.24967488 0.61133121 1 0 0.136667 0 0.931562 0 0 0.145435 0 0.990598 0 0 0.149891 0 0.986887 0 0 0.118112 0.142187 0 0.993338 0
72
+ C C24 1 0.24419355 0.45799398 0.35705404 1 0 -0.238088 0 3.765055 0 0 -0.216055 0 4.024694 0 0 -0.22707 0 4.045646 0 0 -0.028724 -0.208956 0 4.010745 0
73
+ C C25 1 0.75580179 0.54199642 0.64294118 1 0 -0.23809 0 3.76512 0 0 -0.216017 0 4.024689 0 0 -0.227031 0 4.045639 0 0 -0.028733 -0.208914 0 4.010734 0
74
+ C C26 1 0.10677503 0.31789373 0.40603137 1 0 0.322037 0 3.801823 0 0 0.293602 0 4.071807 0 0 0.308036 0 4.087184 0 0 0.092866 0.283859 0 4.061362 0
75
+ C C27 1 0.89322326 0.68210256 0.59396482 1 0 0.322103 0 3.801682 0 0 0.293628 0 4.07164 0 0 0.308062 0 4.087017 0 0 0.092896 0.283885 0 4.061194 0
76
+ C C28 1 0.12657637 0.36830596 0.53271318 1 0 -0.195483 0 3.766799 0 0 -0.180965 0 4.018905 0 0 -0.193635 0 4.042239 0 0 -0.030884 -0.172792 0 4.003376 0
77
+ C C29 1 0.87341384 0.63168480 0.46728791 1 0 -0.19564 0 3.766971 0 0 -0.181025 0 4.01898 0 0 -0.193698 0 4.042312 0 0 -0.03093 -0.172856 0 4.003445 0
78
+ C C30 1 0.27905512 0.55581940 0.60559110 1 0 -0.130242 0 3.663624 0 0 -0.167695 0 3.924593 0 0 -0.165558 0 3.940256 0 0 -0.080725 -0.168811 0 3.914064 0
79
+ C C31 1 0.72093367 0.44417129 0.39440907 1 0 -0.130194 0 3.663688 0 0 -0.167669 0 3.924652 0 0 -0.165533 0 3.940311 0 0 -0.080721 -0.168804 0 3.914191 0
80
+ C C32 1 0.41256179 0.69570767 0.55587970 1 0 0.322149 0 3.822655 0 0 0.314521 0 4.096098 0 0 0.32149 0 4.113235 0 0 0.076615 0.309234 0 4.084641 0
81
+ C C33 1 0.58743479 0.30429042 0.44412183 1 0 0.32223 0 3.822572 0 0 0.314589 0 4.096037 0 0 0.321561 0 4.113172 0 0 0.076612 0.309288 0 4.084592 0
82
+ C C34 1 0.39451034 0.64493534 0.43010696 1 0 -0.149925 0 3.699408 0 0 -0.187492 0 3.959604 0 0 -0.186073 0 3.97679 0 0 -0.085101 -0.187995 0 3.947962 0
83
+ C C35 1 0.60548922 0.35506024 0.56990031 1 0 -0.150017 0 3.699551 0 0 -0.187562 0 3.959726 0 0 -0.186139 0 3.976906 0 0 -0.085052 -0.188065 0 3.948073 0
84
+ C C36 1 0.98559405 0.21889642 0.58570122 1 0 0.711404 0 3.850403 0 0 0.658248 0 4.149565 0 0 0.693341 0 4.139047 0 0 0.233204 0.63446 0 4.156187 0
85
+ C C37 1 0.01439558 0.78109868 0.41429963 1 0 0.711413 0 3.850407 0 0 0.658203 0 4.14962 0 0 0.693305 0 4.139091 0 0 0.233195 0.634422 0 4.156235 0
86
+ S S38 1 0.22267966 0.39320884 0.19932896 1 0 1.365869 0 5.542418 0 0 1.263326 0 6.058657 0 0 1.310834 0 6.03454 0 0 0.549343 1.230631 0 6.074403 0
87
+ S S39 1 0.77732367 0.60679201 0.80066979 1 0 1.365915 0 5.542702 0 0 1.263407 0 6.058894 0 0 1.310913 0 6.034773 0 0 0.549319 1.230709 0 6.074656 0
88
+ O O40 1 0.01442808 0.36244136 0.14731198 1 0 -0.773109 0 2.004993 0 0 -0.716237 0 2.256511 0 0 -0.736344 0 2.238817 0 0 -0.392202 -0.702012 0 2.26834 0
89
+ O O41 1 0.98557246 0.63755659 0.85268710 1 0 -0.773087 0 2.005073 0 0 -0.716266 0 2.256623 0 0 -0.736373 0 2.238928 0 0 -0.392205 -0.702046 0 2.268459 0
90
+ O O42 1 0.33149193 0.56068136 0.93306257 1 0 -0.900039 0 1.787351 0 0 -0.860938 0 1.954118 0 0 -0.875541 0 1.92304 0 0 -0.668312 -0.850656 0 1.975902 0
91
+ O O43 1 0.66851020 0.43932812 0.06693483 1 0 -0.899935 0 1.787485 0 0 -0.860876 0 1.954157 0 0 -0.875476 0 1.923087 0 0 -0.668374 -0.850592 0 1.975942 0
92
+ O O44 1 0.39268735 0.55906639 0.17304038 1 0 -0.670421 0 1.973487 0 0 -0.605316 0 2.202797 0 0 -0.626939 0 2.187949 0 0 -0.30526 -0.590279 0 2.212745 0
93
+ O O45 1 0.60732081 0.44094941 0.82696416 1 0 -0.670381 0 1.973581 0 0 -0.605326 0 2.202929 0 0 -0.626944 0 2.188076 0 0 -0.30524 -0.590305 0 2.212896 0
94
+ O O46 1 0.86250555 0.21773483 0.90660321 1 0 -0.922528 0 1.804265 0 0 -0.883998 0 1.982187 0 0 -0.897835 0 1.950605 0 0 -0.646129 -0.874352 0 2.004374 0
95
+ O O47 1 0.13749162 0.78226738 0.09339466 1 0 -0.922581 0 1.804177 0 0 -0.884062 0 1.982132 0 0 -0.897899 0 1.950549 0 0 -0.646139 -0.874415 0 2.004313 0
96
+ O O48 1 0.23450886 0.20929041 0.15993319 1 0 -0.727197 0 2.016199 0 0 -0.674718 0 2.266816 0 0 -0.694945 0 2.250852 0 0 -0.357152 -0.660446 0 2.277318 0
97
+ O O49 1 0.76550548 0.79071341 0.84006554 1 0 -0.727231 0 2.016316 0 0 -0.674763 0 2.266947 0 0 -0.695003 0 2.251008 0 0 -0.357147 -0.660501 0 2.277464 0
98
+ O O50 1 0.77924706 0.89709228 0.09431896 1 0 -0.864438 0 1.787064 0 0 -0.823709 0 1.94885 0 0 -0.838333 0 1.919418 0 0 -0.624021 -0.81345 0 1.96955 0
99
+ O O51 1 0.22076965 0.10292177 0.90568049 1 0 -0.864534 0 1.786947 0 0 -0.823799 0 1.948712 0 0 -0.838423 0 1.91928 0 0 -0.624083 -0.81354 0 1.96942 0
100
+ O O52 1 0.96108324 0.13795025 0.33227198 1 0 -0.585823 0 2.164083 0 0 -0.536847 0 2.396079 0 0 -0.555867 0 2.384711 0 0 -0.376043 -0.523228 0 2.403313 0
101
+ O O53 1 0.03891149 0.86205228 0.66773099 1 0 -0.585801 0 2.163881 0 0 -0.536811 0 2.395887 0 0 -0.555823 0 2.384511 0 0 -0.37606 -0.523186 0 2.403092 0
102
+ O O54 1 0.83060442 0.06204406 0.51201309 1 0 -0.62349 0 2.031333 0 0 -0.557089 0 2.244822 0 0 -0.583385 0 2.235951 0 0 -0.295634 -0.538992 0 2.250489 0
103
+ O O55 1 0.16939181 0.93795081 0.48798367 1 0 -0.62347 0 2.031231 0 0 -0.557059 0 2.244751 0 0 -0.583345 0 2.235864 0 0 -0.295669 -0.538984 0 2.250453 0
104
+ O O56 1 0.01909466 0.24567982 0.69834886 1 0 -0.769298 0 1.971039 0 0 -0.724662 0 2.215746 0 0 -0.74508 0 2.201389 0 0 -0.44073 -0.710494 0 2.225319 0
105
+ O O57 1 0.98089977 0.75431673 0.30165151 1 0 -0.769263 0 1.971101 0 0 -0.724616 0 2.215825 0 0 -0.745044 0 2.201473 0 0 -0.440682 -0.710448 0 2.225406 0
106
+ O O58 1 0.55603826 0.87616083 0.63044149 1 0 -0.535474 0 2.085397 0 0 -0.495302 0 2.304759 0 0 -0.51234 0 2.294636 0 0 -0.357434 -0.483073 0 2.311504 0
107
+ O O59 1 0.44395778 0.12383320 0.36956457 1 0 -0.53542 0 2.085431 0 0 -0.495255 0 2.304816 0 0 -0.512291 0 2.294688 0 0 -0.357421 -0.483021 0 2.311567 0
qmof_database/relaxed_structures/qmof-7981e56.cif ADDED
@@ -0,0 +1,132 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn5H16C28N18(O5F4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.02638884
5
+ _cell_length_b 10.26410306
6
+ _cell_length_c 12.86572677
7
+ _cell_angle_alpha 74.67863346
8
+ _cell_angle_beta 83.17088079
9
+ _cell_angle_gamma 60.90280818
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn5H16C28N18(O5F4)2
12
+ _chemical_formula_sum 'Zn5 H16 C28 N18 O10 F8'
13
+ _cell_volume 1115.74667983
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
+ Zn Zn0 1 0.50000063 0.50000013 0.99999993 1 0 0.783039 0 2.09711 0 0 0.572464 0 2.549358 0 0 0.613259 0 2.514337 0 0 0.69688 0.541641 0 2.575119 0
49
+ Zn Zn1 1 0.48412719 0.40991712 0.28367656 1 0 0.948324 0 1.951236 0 0 0.736679 0 2.452502 0 0 0.779776 0 2.401567 0 0 0.739224 0.70638 0 2.487105 0
50
+ Zn Zn2 1 0.51587332 0.59008365 0.71632365 1 0 0.948357 0 1.951224 0 0 0.736702 0 2.452494 0 0 0.779786 0 2.401583 0 0 0.739223 0.706402 0 2.487116 0
51
+ Zn Zn3 1 0.15564679 0.11295395 0.14692347 1 0 1.009452 0 1.865215 0 0 0.814279 0 2.331483 0 0 0.854717 0 2.286024 0 0 0.724202 0.782876 0 2.361883 0
52
+ Zn Zn4 1 0.84435373 0.88704681 0.85307673 1 0 1.009451 0 1.865171 0 0 0.814284 0 2.331432 0 0 0.854722 0 2.285972 0 0 0.724199 0.782877 0 2.361822 0
53
+ H H5 1 0.29985745 0.30844670 0.98066938 1 0 0.09575 0 0.946148 0 0 0.103709 0 1.011441 0 0 0.105617 0 1.009133 0 0 0.131924 0.102286 0 1.013243 0
54
+ H H6 1 0.70014152 0.69155521 0.01932994 1 0 0.095741 0 0.946125 0 0 0.103704 0 1.011419 0 0 0.10561 0 1.009111 0 0 0.131911 0.102281 0 1.013219 0
55
+ H H7 1 0.31679614 0.88925853 0.98861832 1 0 0.096896 0 0.953594 0 0 0.10131 0 1.02279 0 0 0.103847 0 1.019645 0 0 0.130671 0.099536 0 1.025036 0
56
+ H H8 1 0.68320237 0.11074224 0.01138128 1 0 0.096896 0 0.953598 0 0 0.101298 0 1.022809 0 0 0.103831 0 1.019662 0 0 0.130669 0.099522 0 1.02505 0
57
+ H H9 1 0.87102647 0.17008736 0.33472326 1 0 0.091659 0 0.932524 0 0 0.104185 0 0.992709 0 0 0.106371 0 0.988916 0 0 0.136628 0.102572 0 0.995578 0
58
+ H H10 1 0.12897403 0.82991341 0.66527772 1 0 0.09161 0 0.932568 0 0 0.104164 0 0.992727 0 0 0.106353 0 0.988929 0 0 0.136621 0.102549 0 0.995598 0
59
+ H H11 1 0.87097921 0.29996639 0.99509835 1 0 0.105306 0 1.007146 0 0 0.109901 0 1.074309 0 0 0.113733 0 1.070652 0 0 0.131357 0.107116 0 1.076991 0
60
+ H H12 1 0.12901929 0.70003439 0.00490204 1 0 0.105302 0 1.00714 0 0 0.109899 0 1.0743 0 0 0.113731 0 1.070644 0 0 0.131352 0.107111 0 1.076985 0
61
+ H H13 1 0.27077113 0.23266999 0.31738295 1 0 0.085014 0 0.949852 0 0 0.096338 0 1.010561 0 0 0.098398 0 1.00738 0 0 0.13171 0.094829 0 1.012957 0
62
+ H H14 1 0.72922993 0.76732962 0.68261668 1 0 0.085008 0 0.949867 0 0 0.096323 0 1.010583 0 0 0.098384 0 1.007402 0 0 0.131705 0.094818 0 1.012979 0
63
+ H H15 1 0.29659935 0.77074126 0.32662518 1 0 0.098189 0 0.938495 0 0 0.11222 0 0.992818 0 0 0.113456 0 0.991502 0 0 0.139271 0.111312 0 0.993831 0
64
+ H H16 1 0.70340271 0.22925835 0.67337513 1 0 0.098197 0 0.938481 0 0 0.112227 0 0.992803 0 0 0.113462 0 0.991488 0 0 0.139275 0.11132 0 0.993819 0
65
+ H H17 1 0.10554367 0.12973437 0.38793299 1 0 0.408484 0 0.83505 0 0 0.398077 0 0.880726 0 0 0.405157 0 0.872814 0 0 0.317536 0.392527 0 0.887336 0
66
+ H H18 1 0.89445740 0.87026523 0.61206586 1 0 0.408494 0 0.834999 0 0 0.39809 0 0.880674 0 0 0.405172 0 0.872761 0 0 0.317542 0.392543 0 0.887283 0
67
+ H H19 1 0.24763791 0.96549221 0.40034384 1 0 0.424516 0 0.881537 0 0 0.39188 0 0.948467 0 0 0.403188 0 0.931828 0 0 0.280937 0.383693 0 0.960507 0
68
+ H H20 1 0.75236160 0.03450855 0.59965645 1 0 0.424524 0 0.881527 0 0 0.391886 0 0.948459 0 0 0.403194 0 0.93182 0 0 0.280937 0.383697 0 0.960505 0
69
+ C C21 1 0.83556074 0.22392009 0.25118108 1 0 0.232788 0 3.709569 0 0 0.164183 0 3.993356 0 0 0.179058 0 4.005481 0 0 0.147164 0.154484 0 3.984856 0
70
+ C C22 1 0.16443977 0.77608068 0.74881912 1 0 0.232847 0 3.709499 0 0 0.164215 0 3.993275 0 0 0.179086 0 4.005403 0 0 0.147167 0.154524 0 3.984774 0
71
+ C C23 1 0.83410566 0.29158867 0.07888969 1 0 0.207455 0 3.678141 0 0 0.150553 0 3.943709 0 0 0.1634 0 3.955881 0 0 0.141226 0.141934 0 3.934929 0
72
+ C C24 1 0.16589439 0.70841095 0.92111080 1 0 0.207466 0 3.678136 0 0 0.150556 0 3.943697 0 0 0.1634 0 3.955873 0 0 0.141236 0.141948 0 3.93491 0
73
+ C C25 1 0.29442646 0.27131926 0.23411973 1 0 0.220703 0 3.735583 0 0 0.157565 0 4.007402 0 0 0.170976 0 4.021528 0 0 0.143986 0.148913 0 3.997401 0
74
+ C C26 1 0.70557460 0.72868035 0.76587989 1 0 0.220695 0 3.735631 0 0 0.157563 0 4.00745 0 0 0.170974 0 4.021575 0 0 0.143991 0.148908 0 3.997456 0
75
+ C C27 1 0.31087371 0.30985589 0.06297749 1 0 0.216975 0 3.685699 0 0 0.159985 0 3.952656 0 0 0.173023 0 3.96638 0 0 0.143638 0.151091 0 3.943185 0
76
+ C C28 1 0.68912580 0.69014488 0.93702280 1 0 0.216942 0 3.685614 0 0 0.159951 0 3.95258 0 0 0.172989 0 3.966305 0 0 0.143629 0.151061 0 3.943101 0
77
+ C C29 1 0.32124450 0.76475086 0.24316336 1 0 0.226553 0 3.693356 0 0 0.170228 0 3.9545 0 0 0.182924 0 3.970884 0 0 0.151018 0.162151 0 3.942594 0
78
+ C C30 1 0.67875656 0.23524875 0.75683627 1 0 0.226615 0 3.693404 0 0 0.170292 0 3.954536 0 0 0.18299 0 3.970921 0 0 0.151024 0.162208 0 3.942638 0
79
+ C C31 1 0.33217139 0.82317783 0.07137074 1 0 0.221156 0 3.681841 0 0 0.16446 0 3.950905 0 0 0.177519 0 3.964038 0 0 0.147442 0.155477 0 3.941957 0
80
+ C C32 1 0.66782758 0.17682409 0.92862936 1 0 0.221176 0 3.681792 0 0 0.1645 0 3.950861 0 0 0.177568 0 3.963985 0 0 0.147452 0.155526 0 3.9419 0
81
+ C C33 1 0.49120970 0.27301076 0.50873550 1 0 0.705119 0 3.884258 0 0 0.650164 0 4.188425 0 0 0.685494 0 4.177633 0 0 0.217712 0.626136 0 4.195137 0
82
+ C C34 1 0.50879088 0.72698772 0.49126519 1 0 0.705124 0 3.884228 0 0 0.650177 0 4.188408 0 0 0.685507 0 4.17761 0 0 0.217725 0.626142 0 4.195128 0
83
+ C C35 1 0.39767760 0.25851048 0.60795678 1 0 -0.235439 0 3.788842 0 0 -0.240084 0 4.059844 0 0 -0.247568 0 4.076364 0 0 -0.035835 -0.23549 0 4.049444 0
84
+ C C36 1 0.60232252 0.74148685 0.39204341 1 0 -0.235404 0 3.788793 0 0 -0.240117 0 4.059883 0 0 -0.2476 0 4.076403 0 0 -0.035787 -0.235504 0 4.049458 0
85
+ C C37 1 0.30173608 0.38446541 0.65148617 1 0 0.200013 0 3.799863 0 0 0.166244 0 4.101632 0 0 0.176422 0 4.110052 0 0 0.087809 0.159002 0 4.096696 0
86
+ C C38 1 0.69826197 0.61553421 0.34851372 1 0 0.199973 0 3.799852 0 0 0.166224 0 4.101639 0 0 0.176401 0 4.110061 0 0 0.087793 0.158975 0 4.0967 0
87
+ C C39 1 0.39699821 0.12012103 0.65695644 1 0 0.199266 0 3.797918 0 0 0.166152 0 4.099737 0 0 0.176121 0 4.108347 0 0 0.088385 0.15902 0 4.094636 0
88
+ C C40 1 0.60300138 0.87987744 0.34304356 1 0 0.199318 0 3.797824 0 0 0.166223 0 4.09965 0 0 0.176192 0 4.108262 0 0 0.088387 0.159078 0 4.094554 0
89
+ C C41 1 0.21090914 0.37155822 0.74011639 1 0 0.184846 0 3.796291 0 0 0.153192 0 4.094049 0 0 0.161936 0 4.101496 0 0 0.084691 0.146723 0 4.089877 0
90
+ C C42 1 0.78908784 0.62844369 0.25988156 1 0 0.184894 0 3.796248 0 0 0.153238 0 4.094032 0 0 0.161985 0 4.101481 0 0 0.08473 0.146767 0 4.089861 0
91
+ C C43 1 0.30663437 0.10800003 0.74604302 1 0 0.190843 0 3.792439 0 0 0.15348 0 4.093762 0 0 0.162316 0 4.101313 0 0 0.084172 0.146905 0 4.089725 0
92
+ C C44 1 0.69336360 0.89200189 0.25395640 1 0 0.190752 0 3.792425 0 0 0.153411 0 4.093747 0 0 0.162246 0 4.101299 0 0 0.084147 0.146839 0 4.089701 0
93
+ C C45 1 0.21101491 0.23329016 0.78913439 1 0 -0.191533 0 3.769788 0 0 -0.19847 0 4.042552 0 0 -0.20098 0 4.054234 0 0 -0.024662 -0.197312 0 4.035705 0
94
+ C C46 1 0.78898212 0.76670947 0.21086559 1 0 -0.191454 0 3.769711 0 0 -0.198425 0 4.042511 0 0 -0.20094 0 4.054196 0 0 -0.024653 -0.197262 0 4.035647 0
95
+ C C47 1 0.10557530 0.22124349 0.88310285 1 0 0.686906 0 3.938112 0 0 0.635057 0 4.24867 0 0 0.669269 0 4.237804 0 0 0.208547 0.61169 0 4.255561 0
96
+ C C48 1 0.89442267 0.77875842 0.11689656 1 0 0.686803 0 3.938166 0 0 0.634976 0 4.24871 0 0 0.669193 0 4.237839 0 0 0.208515 0.611609 0 4.255598 0
97
+ N N49 1 0.69076315 0.31628518 0.21967162 1 0 -0.291961 0 3.268844 0 0 -0.223162 0 3.587381 0 0 -0.240207 0 3.599846 0 0 -0.263797 -0.211561 0 3.57859 0
98
+ N N50 1 0.30923689 0.68371445 0.78033042 1 0 -0.292008 0 3.268957 0 0 -0.223214 0 3.587497 0 0 -0.240257 0 3.599964 0 0 -0.263813 -0.211619 0 3.578722 0
99
+ N N51 1 0.69001722 0.35921250 0.10900262 1 0 -0.260008 0 3.206354 0 0 -0.197597 0 3.493067 0 0 -0.212861 0 3.510891 0 0 -0.251584 -0.186581 0 3.480677 0
100
+ N N52 1 0.30998336 0.64078597 0.89099806 1 0 -0.260004 0 3.206392 0 0 -0.197564 0 3.493048 0 0 -0.212827 0 3.510875 0 0 -0.251568 -0.186554 0 3.480666 0
101
+ N N53 1 0.92958139 0.20575083 0.16530177 1 0 -0.432321 0 3.267658 0 0 -0.343475 0 3.570764 0 0 -0.366211 0 3.579854 0 0 -0.362061 -0.326403 0 3.562662 0
102
+ N N54 1 0.07041866 0.79424879 0.83469872 1 0 -0.432307 0 3.267567 0 0 -0.343464 0 3.570681 0 0 -0.366198 0 3.579769 0 0 -0.362058 -0.326395 0 3.562576 0
103
+ N N55 1 0.36930518 0.35159824 0.20246279 1 0 -0.273488 0 3.246207 0 0 -0.201522 0 3.54679 0 0 -0.21794 0 3.56041 0 0 -0.258777 -0.190316 0 3.537106 0
104
+ N N56 1 0.63069433 0.64840252 0.79753673 1 0 -0.273498 0 3.246261 0 0 -0.201525 0 3.546836 0 0 -0.217942 0 3.560456 0 0 -0.25877 -0.190324 0 3.53717 0
105
+ N N57 1 0.37980596 0.37708433 0.09250952 1 0 -0.24954 0 3.170699 0 0 -0.190283 0 3.45249 0 0 -0.204748 0 3.470269 0 0 -0.238519 -0.179913 0 3.440174 0
106
+ N N58 1 0.62019402 0.62291759 0.90749049 1 0 -0.249536 0 3.170674 0 0 -0.19029 0 3.452479 0 0 -0.204754 0 3.470255 0 0 -0.238558 -0.179925 0 3.440172 0
107
+ N N59 1 0.25592914 0.24120203 0.14931142 1 0 -0.432656 0 3.26355 0 0 -0.34343 0 3.561425 0 0 -0.366335 0 3.571935 0 0 -0.359231 -0.326556 0 3.552648 0
108
+ N N60 1 0.74407091 0.75879758 0.85068829 1 0 -0.43258 0 3.263496 0 0 -0.343353 0 3.561364 0 0 -0.366259 0 3.571876 0 0 -0.359165 -0.326472 0 3.552574 0
109
+ N N61 1 0.39769896 0.63392851 0.21162657 1 0 -0.280607 0 3.237365 0 0 -0.207356 0 3.53864 0 0 -0.224644 0 3.553015 0 0 -0.259219 -0.195468 0 3.52818 0
110
+ N N62 1 0.60230210 0.36607110 0.78837305 1 0 -0.280688 0 3.237432 0 0 -0.207425 0 3.538702 0 0 -0.224711 0 3.553075 0 0 -0.259221 -0.195527 0 3.528242 0
111
+ N N63 1 0.40418403 0.67103127 0.10110365 1 0 -0.254272 0 3.142238 0 0 -0.196386 0 3.422896 0 0 -0.210606 0 3.440746 0 0 -0.238065 -0.186148 0 3.410688 0
112
+ N N64 1 0.59581447 0.32896950 0.89889673 1 0 -0.254188 0 3.142169 0 0 -0.196334 0 3.422842 0 0 -0.210556 0 3.440693 0 0 -0.238038 -0.186109 0 3.410644 0
113
+ N N65 1 0.27881620 0.88708750 0.15759936 1 0 -0.426799 0 3.257194 0 0 -0.336607 0 3.553462 0 0 -0.359454 0 3.563868 0 0 -0.357604 -0.319496 0 3.544541 0
114
+ N N66 1 0.72118231 0.11291327 0.84240025 1 0 -0.426901 0 3.257228 0 0 -0.336707 0 3.553485 0 0 -0.359556 0 3.563891 0 0 -0.357652 -0.319596 0 3.54456 0
115
+ O O67 1 0.41109000 0.38218319 0.42971608 1 0 -0.607423 0 2.046658 0 0 -0.533505 0 2.320329 0 0 -0.56068 0 2.301941 0 0 -0.325223 -0.514561 0 2.332207 0
116
+ O O68 1 0.58891059 0.61781528 0.57028460 1 0 -0.607486 0 2.046652 0 0 -0.533544 0 2.320302 0 0 -0.560716 0 2.30191 0 0 -0.325255 -0.514597 0 2.332186 0
117
+ O O69 1 0.63150048 0.18382793 0.50794170 1 0 -0.608981 0 1.942099 0 0 -0.565583 0 2.160468 0 0 -0.588657 0 2.147435 0 0 -0.308635 -0.5493 0 2.168959 0
118
+ O O70 1 0.36850111 0.81617053 0.49205890 1 0 -0.608976 0 1.942102 0 0 -0.565578 0 2.160469 0 0 -0.588653 0 2.147433 0 0 -0.308653 -0.549295 0 2.168967 0
119
+ O O71 1 0.97055976 0.26828073 0.85927224 1 0 -0.555 0 1.888599 0 0 -0.523477 0 2.096984 0 0 -0.546155 0 2.090005 0 0 -0.314105 -0.507211 0 2.10112 0
120
+ O O72 1 0.02943875 0.73172004 0.14072737 1 0 -0.554951 0 1.888648 0 0 -0.523433 0 2.09702 0 0 -0.546108 0 2.090039 0 0 -0.314091 -0.507171 0 2.101156 0
121
+ O O73 1 0.17206518 0.16325746 0.97542313 1 0 -0.665255 0 2.031381 0 0 -0.59992 0 2.299365 0 0 -0.627505 0 2.284495 0 0 -0.331042 -0.580507 0 2.308948 0
122
+ O O74 1 0.82793179 0.83674445 0.02457637 1 0 -0.665247 0 2.031354 0 0 -0.599927 0 2.299336 0 0 -0.627513 0 2.284461 0 0 -0.331053 -0.580518 0 2.308918 0
123
+ O O75 1 0.16519133 0.05054148 0.34886401 1 0 -0.83011 0 1.807374 0 0 -0.785092 0 1.988757 0 0 -0.802029 0 1.960655 0 0 -0.582578 -0.773761 0 2.010183 0
124
+ O O76 1 0.83480972 0.94945813 0.65113639 1 0 -0.830124 0 1.807304 0 0 -0.785113 0 1.9887 0 0 -0.802051 0 1.960596 0 0 -0.582584 -0.773782 0 2.01013 0
125
+ F F77 1 0.29705189 0.52240223 0.60777442 1 0 -0.16608 0 1.237253 0 0 -0.121497 0 1.411364 0 0 -0.129241 0 1.400346 0 0 -0.088823 -0.116018 0 1.419125 0
126
+ F F78 1 0.70294716 0.47759738 0.39222460 1 0 -0.166062 0 1.237268 0 0 -0.121475 0 1.411376 0 0 -0.129221 0 1.400359 0 0 -0.088821 -0.115996 0 1.41914 0
127
+ F F79 1 0.48073928 0.99600301 0.61477911 1 0 -0.162567 0 1.257681 0 0 -0.11908 0 1.433496 0 0 -0.127579 0 1.423545 0 0 -0.084766 -0.112916 0 1.440365 0
128
+ F F80 1 0.51926183 0.00399432 0.38522332 1 0 -0.16259 0 1.257669 0 0 -0.119106 0 1.433482 0 0 -0.127605 0 1.423533 0 0 -0.084774 -0.112945 0 1.440356 0
129
+ F F81 1 0.11939997 0.49763019 0.77938672 1 0 -0.159871 0 1.220515 0 0 -0.115099 0 1.386896 0 0 -0.123156 0 1.378154 0 0 -0.091248 -0.109356 0 1.393245 0
130
+ F F82 1 0.88059655 0.50237057 0.22061074 1 0 -0.159893 0 1.220488 0 0 -0.115119 0 1.386869 0 0 -0.123175 0 1.378127 0 0 -0.091274 -0.109378 0 1.393223 0
131
+ F F83 1 0.31035151 0.97037776 0.79043390 1 0 -0.163822 0 1.249588 0 0 -0.104446 0 1.405552 0 0 -0.112788 0 1.397255 0 0 -0.081901 -0.098586 0 1.411536 0
132
+ F F84 1 0.68964752 0.02962187 0.20956745 1 0 -0.163803 0 1.249648 0 0 -0.104426 0 1.405607 0 0 -0.112769 0 1.397307 0 0 -0.081897 -0.098569 0 1.411585 0
qmof_database/relaxed_structures/qmof-7a9d846.cif ADDED
@@ -0,0 +1,72 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CrH16C8(BrO)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.05788019
5
+ _cell_length_b 7.41503818
6
+ _cell_length_c 9.19609970
7
+ _cell_angle_alpha 87.40746149
8
+ _cell_angle_beta 78.73426487
9
+ _cell_angle_gamma 87.13406618
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CrH16C8(BrO)2
12
+ _chemical_formula_sum 'Cr1 H16 C8 Br2 O2'
13
+ _cell_volume 270.85577149
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_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Cr Cr0 1 0.49999724 0.50000243 0.49999924 1 0.991873 4.021069 1.849948 3.839 0.946828 3.847899 2.263581 3.682 1.008066 3.867855 2.205093 3.717 0.55797 0.899923 3.822709 2.312191 3.642
45
+ H H1 1 0.41088778 0.47118713 0.85031376 1 0.057658 -0.00014 0.963985 0.0 0.069634 0.000107 1.036717 0.0 0.070405 -6.5e-05 1.035591 0.0 0.092619 0.068856 0.000228 1.037984 0.0
46
+ H H2 1 0.58911203 0.52881367 0.14968548 1 0.057656 -0.000139 0.963968 0.0 0.069652 0.000107 1.036675 0.0 0.070423 -6.6e-05 1.035549 0.0 0.092603 0.068874 0.000228 1.037942 0.0
47
+ H H3 1 0.00552296 0.57033565 0.83931777 1 0.055969 -0.000117 0.945011 0.0 0.071344 -2.7e-05 1.008421 0.001 0.071829 -0.000168 1.008266 0.0 0.092498 0.070767 9.6e-05 1.008878 0.001
48
+ H H4 1 0.99447696 0.42966379 0.16068259 1 0.055975 -0.000116 0.945009 0.0 0.071343 -2.7e-05 1.008425 0.001 0.071827 -0.000169 1.008269 0.0 0.092492 0.070766 9.6e-05 1.008882 0.001
49
+ H H5 1 0.01035384 0.95557854 0.83368575 1 0.077084 -0.000414 0.949525 0.0 0.096703 -0.000291 1.007974 0.0 0.097069 -0.000301 1.009489 0.0 0.089365 0.09644 -0.000288 1.006891 0.0
50
+ H H6 1 0.98964608 0.04442089 0.16631461 1 0.077076 -0.000414 0.94953 0.0 0.096706 -0.000291 1.007974 0.0 0.097073 -0.000301 1.009488 0.0 0.089361 0.096443 -0.000288 1.006891 0.0
51
+ H H7 1 0.39715675 0.03893620 0.85752129 1 0.084738 -0.000172 0.948782 0.0 0.103539 0.000196 1.009154 0.0 0.10441 7e-05 1.009473 0.0 0.092084 0.102955 0.000309 1.00903 0.0
52
+ H H8 1 0.60284076 0.96106189 0.14248041 1 0.08473 -0.000172 0.948762 0.0 0.10354 0.000196 1.009134 0.0 0.10441 6.9e-05 1.009454 0.0 0.092083 0.102956 0.000309 1.00901 0.0
53
+ H H9 1 0.57735389 0.74248596 0.95236633 1 0.069122 -4e-06 0.956669 0.0 0.089073 -2e-06 1.018215 0.0 0.089326 -1.9e-05 1.019378 0.0 0.090536 0.088917 -3e-06 1.017362 0.0
54
+ H H10 1 0.42264603 0.25751348 0.04763403 1 0.069124 -4e-06 0.95667 0.0 0.089081 -2e-06 1.018214 0.0 0.089333 -1.9e-05 1.019379 0.0 0.090538 0.088924 -3e-06 1.017361 0.0
55
+ H H11 1 0.14485262 0.75046985 0.03532340 1 0.0843 -0.000371 0.958701 0.0 0.101441 -0.000152 1.024229 0.0 0.102208 -0.000205 1.024847 0.0 0.091181 0.099204 -0.000243 1.026868 0.0
56
+ H H12 1 0.85514730 0.24952959 0.96467696 1 0.084317 -0.000373 0.95868 0.0 0.101481 -0.000152 1.024187 0.0 0.102253 -0.000205 1.024803 0.0 0.091192 0.099243 -0.000243 1.026829 0.0
57
+ H H13 1 0.31762132 0.91640718 0.58661555 1 0.065687 -0.000539 0.964186 0.0 0.076857 -0.000365 1.035307 0.0 0.077459 -0.00049 1.034653 0.0 0.09183 0.075944 -0.000237 1.036781 0.0
58
+ H H14 1 0.68238101 0.08359360 0.41338565 1 0.065681 -0.000537 0.964161 0.0 0.076858 -0.000365 1.035298 0.0 0.077458 -0.000489 1.034631 0.0 0.091823 0.075946 -0.000237 1.036772 0.0
59
+ H H15 1 0.71104988 0.88286796 0.64623603 1 0.06143 -0.000222 0.948061 0.0 0.073107 -2.7e-05 1.016262 0.0 0.074021 -0.000205 1.015179 0.0 0.090228 0.072532 0.000167 1.016928 0.001
60
+ H H16 1 0.28895005 0.11713147 0.35376541 1 0.061386 -0.000223 0.948081 0.0 0.073122 -2.7e-05 1.016245 0.0 0.073996 -0.000205 1.015195 0.0 0.090209 0.072546 0.000167 1.016911 0.001
61
+ C C17 1 0.27200238 0.59827647 0.83208665 1 0.096525 0.000786 3.569671 0.001 0.036653 0.002386 3.83489 0.002 0.044924 0.001784 3.840107 0.002 -0.07749 0.031114 0.002862 3.830741 0.002
62
+ C C18 1 0.72799754 0.40172297 0.16791371 1 0.096509 0.000782 3.569634 0.001 0.036628 0.002387 3.834834 0.002 0.044905 0.001785 3.840054 0.002 -0.077493 0.03109 0.002863 3.830685 0.002
63
+ C C19 1 0.27794501 0.91932998 0.82901839 1 -0.141909 -0.001397 3.666232 0.0 -0.180047 -0.000367 3.917669 0.0 -0.181947 -0.00048 3.930426 0.0 -0.171698 -0.17832 -0.000244 3.908201 0.0
64
+ C C20 1 0.72205502 0.08066810 0.17098200 1 -0.141869 -0.001395 3.666154 0.0 -0.180034 -0.000367 3.917649 0.0 -0.181937 -0.000481 3.930394 0.0 -0.171698 -0.178305 -0.000244 3.908179 0.0
65
+ C C21 1 0.32190794 0.75186432 0.92850932 1 -0.152764 -0.001166 3.684913 -0.001 -0.196042 -0.000323 3.945006 0.0 -0.197968 -0.000363 3.957638 0.0 -0.172386 -0.194099 -4.5e-05 3.93703 0.0
66
+ C C22 1 0.67809198 0.24813511 0.07149104 1 -0.152773 -0.001163 3.68492 -0.001 -0.196072 -0.000322 3.945014 0.0 -0.198005 -0.000362 3.957653 0.0 -0.172386 -0.194129 -4.5e-05 3.937037 0.0
67
+ C C23 1 0.44107939 0.85853234 0.67492996 1 0.096007 0.00029 3.540948 0.001 0.037547 0.002107 3.799962 0.002 0.046209 0.001476 3.804242 0.001 -0.078146 0.031611 0.002833 3.797943 0.002
68
+ C C24 1 0.55892294 0.14146844 0.32507014 1 0.096071 0.000289 3.540872 0.001 0.037522 0.002106 3.799966 0.002 0.046239 0.001476 3.804212 0.001 -0.078146 0.031585 0.002832 3.797947 0.002
69
+ Br Br25 1 0.11521382 0.70621128 0.37201060 1 -0.576159 -0.008873 1.032848 -0.037 -0.569269 0.05845 1.366833 0.006 -0.591676 0.052052 1.33849 0.005 -0.249266 -0.550947 0.066759 1.391001 0.01
70
+ Br Br26 1 0.88478327 0.29379222 0.62798878 1 -0.576154 -0.00888 1.032817 -0.037 -0.569267 0.058448 1.366802 0.006 -0.591675 0.052046 1.338461 0.005 -0.249259 -0.550942 0.066755 1.390965 0.01
71
+ O O27 1 0.40522298 0.66217367 0.68080057 1 -0.373617 0.001807 2.402883 -0.019 -0.283954 0.014359 2.668652 -0.006 -0.3103 0.012988 2.669438 -0.006 -0.260347 -0.264938 0.016451 2.669212 -0.004
72
+ O O28 1 0.59477432 0.33782712 0.31919997 1 -0.373673 0.001808 2.402844 -0.019 -0.283973 0.014359 2.668597 -0.006 -0.310337 0.012988 2.669379 -0.006 -0.260297 -0.264957 0.016451 2.669157 -0.004
qmof_database/relaxed_structures/qmof-7c0b0e1.cif ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH14C16S2(N2O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.69431312
5
+ _cell_length_b 12.56287101
6
+ _cell_length_c 14.39577693
7
+ _cell_angle_alpha 106.71156895
8
+ _cell_angle_beta 101.35707900
9
+ _cell_angle_gamma 103.17699543
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH14C16S2(N2O)2
12
+ _chemical_formula_sum 'Cd2 H28 C32 S4 N8 O4'
13
+ _cell_volume 921.54006421
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 0.00000119 0.99999820 0.99999353 1 0 0.944158 0 2.003612 0 0 0.762755 0 2.468565 0 0 0.807174 0 2.432846 0 0 0.721703 0.731856 0 2.492522 0
49
+ Cd Cd1 1 0.50001042 0.49999671 0.50000267 1 0 0.945026 0 2.000942 0 0 0.763676 0 2.465628 0 0 0.808075 0 2.42993 0 0 0.72171 0.732797 0 2.489574 0
50
+ H H2 1 0.44108178 0.79910181 0.88370928 1 0 0.076703 0 0.962619 0 0 0.083344 0 1.030614 0 0 0.084912 0 1.030101 0 0 0.111352 0.082184 0 1.031006 0
51
+ H H3 1 0.25817579 0.70066776 0.61638449 1 0 0.076903 0 0.962109 0 0 0.083422 0 1.030267 0 0 0.084985 0 1.029747 0 0 0.111468 0.082251 0 1.030694 0
52
+ H H4 1 0.55893485 0.20091165 0.11629374 1 0 0.076649 0 0.962611 0 0 0.083292 0 1.030611 0 0 0.084858 0 1.030097 0 0 0.111344 0.082133 0 1.031001 0
53
+ H H5 1 0.74184271 0.29932215 0.38361076 1 0 0.076944 0 0.96207 0 0 0.083427 0 1.030275 0 0 0.084991 0 1.029754 0 0 0.111445 0.082261 0 1.030697 0
54
+ H H6 1 0.24327874 0.58582646 0.83110005 1 0 0.097686 0 0.997121 0 0 0.105301 0 1.065969 0 0 0.107697 0 1.066718 0 0 0.097423 0.103554 0 1.065609 0
55
+ H H7 1 0.32626989 0.91384787 0.66862596 1 0 0.097594 0 0.99873 0 0 0.105004 0 1.067605 0 0 0.107337 0 1.068497 0 0 0.097716 0.103307 0 1.067146 0
56
+ H H8 1 0.75670613 0.41418961 0.16890433 1 0 0.097708 0 0.997208 0 0 0.105346 0 1.066017 0 0 0.107738 0 1.066771 0 0 0.097445 0.103598 0 1.065658 0
57
+ H H9 1 0.67372467 0.08614291 0.33137012 1 0 0.097642 0 0.998715 0 0 0.105082 0 1.067572 0 0 0.107414 0 1.068464 0 0 0.097727 0.103385 0 1.067118 0
58
+ H H10 1 0.96830454 0.56262816 0.96954825 1 0 0.105561 0 0.981707 0 0 0.109255 0 1.055752 0 0 0.113752 0 1.051924 0 0 0.106664 0.105997 0 1.058701 0
59
+ H H11 1 0.93811889 0.93736842 0.53087796 1 0 0.105891 0 0.982724 0 0 0.109221 0 1.057089 0 0 0.113725 0 1.053214 0 0 0.106563 0.105928 0 1.060032 0
60
+ H H12 1 0.03165455 0.43736437 0.03045296 1 0 0.10555 0 0.981766 0 0 0.109217 0 1.055825 0 0 0.113717 0 1.051992 0 0 0.106642 0.10596 0 1.05877 0
61
+ H H13 1 0.06189168 0.06262935 0.46912452 1 0 0.105881 0 0.982836 0 0 0.10929 0 1.057073 0 0 0.113776 0 1.053247 0 0 0.106583 0.105992 0 1.060022 0
62
+ H H14 1 0.13384702 0.77826994 0.01961935 1 0 0.088802 0 0.957085 0 0 0.09489 0 1.022648 0 0 0.097369 0 1.020729 0 0 0.11436 0.093057 0 1.024115 0
63
+ H H15 1 0.83749880 0.72181051 0.48093040 1 0 0.090006 0 0.957583 0 0 0.096064 0 1.023218 0 0 0.098596 0 1.021269 0 0 0.114849 0.094195 0 1.024714 0
64
+ H H16 1 0.86614719 0.22172259 0.98038115 1 0 0.088767 0 0.957065 0 0 0.094846 0 1.022648 0 0 0.097325 0 1.020729 0 0 0.11433 0.093008 0 1.024118 0
65
+ H H17 1 0.16254140 0.27818727 0.51907485 1 0 0.089994 0 0.957426 0 0 0.096068 0 1.023047 0 0 0.098597 0 1.021096 0 0 0.114864 0.094148 0 1.0246 0
66
+ H H18 1 0.17599745 0.27099627 0.79661172 1 0 0.145786 0 0.932223 0 0 0.166723 0 0.985508 0 0 0.169307 0 0.9846 0 0 0.10186 0.164847 0 0.986209 0
67
+ H H19 1 0.60955109 0.22883339 0.70295642 1 0 0.14549 0 0.932462 0 0 0.166441 0 0.985559 0 0 0.168978 0 0.984728 0 0 0.10188 0.164597 0 0.986219 0
68
+ H H20 1 0.82396711 0.72900760 0.20339457 1 0 0.145874 0 0.93233 0 0 0.166785 0 0.985574 0 0 0.169363 0 0.984674 0 0 0.101895 0.164908 0 0.986279 0
69
+ H H21 1 0.39046304 0.77116437 0.29704425 1 0 0.145484 0 0.932554 0 0 0.166396 0 0.985717 0 0 0.16893 0 0.984889 0 0 0.101868 0.164552 0 0.986371 0
70
+ H H22 1 0.18527187 0.37514091 0.73382094 1 0 0.146441 0 0.944808 0 0 0.165847 0 1.006012 0 0 0.167247 0 1.005842 0 0 0.102181 0.164835 0 1.006141 0
71
+ H H23 1 0.57602895 0.12457597 0.76566947 1 0 0.14652 0 0.944783 0 0 0.165769 0 1.005991 0 0 0.167164 0 1.005842 0 0 0.102359 0.164757 0 1.006115 0
72
+ H H24 1 0.81469630 0.62486033 0.26617732 1 0 0.146545 0 0.944841 0 0 0.165882 0 1.006065 0 0 0.16728 0 1.00589 0 0 0.10218 0.164871 0 1.006194 0
73
+ H H25 1 0.42400643 0.87542268 0.23433423 1 0 0.146505 0 0.944752 0 0 0.165772 0 1.005941 0 0 0.167167 0 1.005787 0 0 0.102383 0.16476 0 1.00607 0
74
+ H H26 1 0.09217369 0.40074090 0.84605329 1 0 0.13829 0 0.945839 0 0 0.156695 0 1.011095 0 0 0.158279 0 1.011114 0 0 0.100311 0.155522 0 1.011163 0
75
+ H H27 1 0.34618134 0.09905756 0.65324470 1 0 0.13802 0 0.94592 0 0 0.156096 0 1.011582 0 0 0.157713 0 1.011574 0 0 0.099764 0.154949 0 1.011609 0
76
+ H H28 1 0.90780544 0.59927167 0.15394657 1 0 0.138368 0 0.94595 0 0 0.156691 0 1.011235 0 0 0.158273 0 1.011258 0 0 0.100274 0.155547 0 1.01127 0
77
+ H H29 1 0.65382950 0.90093761 0.34676436 1 0 0.138044 0 0.945967 0 0 0.156099 0 1.011665 0 0 0.157711 0 1.011661 0 0 0.099778 0.154954 0 1.011691 0
78
+ C C30 1 0.42202811 0.99555309 0.87427597 1 0 0.291181 0 4.026977 0 0 0.271752 0 4.33168 0 0 0.293495 0 4.345189 0 0 0.146447 0.256974 0 4.32219 0
79
+ C C31 1 0.05099191 0.50424631 0.62555555 1 0 0.292225 0 4.027715 0 0 0.272779 0 4.332364 0 0 0.294517 0 4.345816 0 0 0.145394 0.258008 0 4.322918 0
80
+ C C32 1 0.57796012 0.00444900 0.12571336 1 0 0.291403 0 4.027009 0 0 0.27197 0 4.331704 0 0 0.293715 0 4.34521 0 0 0.146536 0.257197 0 4.322211 0
81
+ C C33 1 0.94901997 0.49576020 0.37445594 1 0 0.292453 0 4.027875 0 0 0.273015 0 4.332492 0 0 0.29475 0 4.345938 0 0 0.145564 0.258245 0 4.323053 0
82
+ C C34 1 0.55142484 0.74357183 0.90171108 1 0 0.133368 0 3.67719 0 0 0.105576 0 3.92423 0 0 0.111723 0 3.943043 0 0 0.05005 0.101546 0 3.911413 0
83
+ C C35 1 0.40647835 0.75625911 0.59841991 1 0 0.134209 0 3.677962 0 0 0.106864 0 3.924147 0 0 0.113003 0 3.943011 0 0 0.050149 0.102838 0 3.911318 0
84
+ C C36 1 0.44857112 0.25643551 0.09828776 1 0 0.133464 0 3.677345 0 0 0.105652 0 3.924386 0 0 0.111802 0 3.943207 0 0 0.050088 0.101619 0 3.911565 0
85
+ C C37 1 0.59354013 0.24373690 0.40157676 1 0 0.134058 0 3.67803 0 0 0.106727 0 3.924215 0 0 0.112868 0 3.943076 0 0 0.050166 0.102701 0 3.911388 0
86
+ C C38 1 0.44218494 0.62349070 0.87211913 1 0 -0.108699 0 3.676624 0 0 -0.127885 0 3.916652 0 0 -0.134361 0 3.939616 0 0 -0.073232 -0.123623 0 3.901234 0
87
+ C C39 1 0.44687311 0.87627821 0.62781932 1 0 -0.109508 0 3.678681 0 0 -0.12876 0 3.919228 0 0 -0.135205 0 3.942133 0 0 -0.074223 -0.124538 0 3.903818 0
88
+ C C40 1 0.55780718 0.37652275 0.12788445 1 0 -0.108838 0 3.67674 0 0 -0.127983 0 3.916759 0 0 -0.134457 0 3.939709 0 0 -0.073286 -0.123722 0 3.901344 0
89
+ C C41 1 0.55313122 0.12371171 0.37217789 1 0 -0.10948 0 3.678694 0 0 -0.128766 0 3.91921 0 0 -0.135213 0 3.942118 0 0 -0.074257 -0.124545 0 3.903813 0
90
+ C C42 1 0.59077144 0.55501457 0.89564302 1 0 -0.005802 0 3.720033 0 0 0.011285 0 3.949472 0 0 0.010078 0 3.971768 0 0 -0.003031 0.012229 0 3.934409 0
91
+ C C43 1 0.64095027 0.94484761 0.60435748 1 0 -0.005652 0 3.720126 0 0 0.01089 0 3.949844 0 0 0.009716 0 3.972026 0 0 -0.002008 0.011872 0 3.934769 0
92
+ C C44 1 0.40920660 0.44498929 0.10436061 1 0 -0.005694 0 3.719772 0 0 0.011301 0 3.949405 0 0 0.010106 0 3.971683 0 0 -0.003072 0.012239 0 3.934333 0
93
+ C C45 1 0.35905338 0.05514403 0.39563663 1 0 -0.005937 0 3.720133 0 0 0.010657 0 3.949825 0 0 0.009483 0 3.972014 0 0 -0.00209 0.01163 0 3.934758 0
94
+ C C46 1 0.84418343 0.61131178 0.94880995 1 0 -0.113687 0 3.707443 0 0 -0.138554 0 3.961078 0 0 -0.143796 0 3.980886 0 0 -0.074837 -0.135109 0 3.947778 0
95
+ C C47 1 0.78561297 0.88866116 0.55155048 1 0 -0.113549 0 3.708941 0 0 -0.137747 0 3.96261 0 0 -0.142948 0 3.982385 0 0 -0.075034 -0.134279 0 3.949342 0
96
+ C C48 1 0.15578811 0.38868423 0.05118994 1 0 -0.113746 0 3.707381 0 0 -0.138536 0 3.961022 0 0 -0.143787 0 3.980835 0 0 -0.07482 -0.13509 0 3.947718 0
97
+ C C49 1 0.21438581 0.11133225 0.44845070 1 0 -0.113506 0 3.708768 0 0 -0.137752 0 3.962423 0 0 -0.142966 0 3.98221 0 0 -0.075039 -0.134274 0 3.949139 0
98
+ C C50 1 0.93827084 0.73145161 0.97671524 1 0 0.126864 0 3.679593 0 0 0.098957 0 3.930261 0 0 0.104708 0 3.948715 0 0 0.047745 0.095251 0 3.917566 0
99
+ C C51 1 0.73139294 0.76855308 0.52372299 1 0 0.126348 0 3.682396 0 0 0.098006 0 3.933097 0 0 0.103689 0 3.95164 0 0 0.047909 0.094327 0 3.920353 0
100
+ C C52 1 0.06172596 0.26854702 0.02328570 1 0 0.126946 0 3.679716 0 0 0.099053 0 3.930337 0 0 0.104799 0 3.9488 0 0 0.047779 0.095349 0 3.917637 0
101
+ C C53 1 0.26863509 0.23144295 0.47627965 1 0 0.126493 0 3.681919 0 0 0.098122 0 3.932654 0 0 0.103814 0 3.951185 0 0 0.047939 0.094486 0 3.919931 0
102
+ C C54 1 0.48989781 0.42486443 0.86752322 1 0 0.490058 0 3.662248 0 0 0.477397 0 3.929101 0 0 0.497123 0 3.932522 0 0 0.170199 0.463899 0 3.926604 0
103
+ C C55 1 0.69826265 0.07492469 0.63212188 1 0 0.488859 0 3.662596 0 0 0.477189 0 3.928315 0 0 0.496935 0 3.931711 0 0 0.170117 0.463639 0 3.925892 0
104
+ C C56 1 0.51006355 0.57514116 0.13247566 1 0 0.490211 0 3.662407 0 0 0.477404 0 3.929432 0 0 0.497123 0 3.932854 0 0 0.170325 0.463929 0 3.926897 0
105
+ C C57 1 0.30168835 0.92505476 0.36787763 1 0 0.488857 0 3.664015 0 0 0.477181 0 3.92973 0 0 0.496912 0 3.933115 0 0 0.170206 0.463663 0 3.927262 0
106
+ C C58 1 0.22013363 0.36397752 0.80789124 1 0 -0.432776 0 3.666437 0 0 -0.512975 0 3.895345 0 0 -0.518213 0 3.900424 0 0 -0.244619 -0.50904 0 3.891739 0
107
+ C C59 1 0.54899190 0.13583883 0.69165184 1 0 -0.432081 0 3.663535 0 0 -0.511751 0 3.892288 0 0 -0.516991 0 3.897397 0 0 -0.244209 -0.507863 0 3.88866 0
108
+ C C60 1 0.77984955 0.63602983 0.19211093 1 0 -0.433262 0 3.666586 0 0 -0.513196 0 3.895485 0 0 -0.51843 0 3.90057 0 0 -0.244764 -0.509293 0 3.891845 0
109
+ C C61 1 0.45103075 0.86415720 0.30834900 1 0 -0.432231 0 3.66341 0 0 -0.511892 0 3.892177 0 0 -0.517119 0 3.89728 0 0 -0.244403 -0.508026 0 3.888564 0
110
+ S S62 1 0.12079738 0.95406733 0.82026893 1 0 -0.326343 0 2.140753 0 0 -0.300172 0 2.45601 0 0 -0.31654 0 2.451823 0 0 -0.145392 -0.288659 0 2.45859 0
111
+ S S63 1 0.84573657 0.54600045 0.67971522 1 0 -0.3269 0 2.139299 0 0 -0.300803 0 2.454656 0 0 -0.317111 0 2.450353 0 0 -0.145133 -0.289303 0 2.457286 0
112
+ S S64 1 0.87919473 0.04594521 0.17971701 1 0 -0.326376 0 2.140709 0 0 -0.300208 0 2.455946 0 0 -0.316574 0 2.451757 0 0 -0.145382 -0.288692 0 2.458526 0
113
+ S S65 1 0.15427773 0.45399733 0.32028921 1 0 -0.327042 0 2.138961 0 0 -0.30095 0 2.454309 0 0 -0.317257 0 2.450001 0 0 -0.145178 -0.28946 0 2.456958 0
114
+ N N66 1 0.64206109 0.02618616 0.91207180 1 0 -0.539986 0 2.885372 0 0 -0.484606 0 3.159786 0 0 -0.505305 0 3.166656 0 0 -0.394409 -0.470426 0 3.154934 0
115
+ N N67 1 0.20230218 0.47344709 0.58767392 1 0 -0.54117 0 2.885597 0 0 -0.486064 0 3.160354 0 0 -0.506692 0 3.16705 0 0 -0.393841 -0.471931 0 3.155618 0
116
+ N N68 1 0.35793382 0.97381244 0.08791648 1 0 -0.540169 0 2.885513 0 0 -0.484782 0 3.159924 0 0 -0.505479 0 3.166789 0 0 -0.3945 -0.470601 0 3.155072 0
117
+ N N69 1 0.79773134 0.52655418 0.41233237 1 0 -0.541252 0 2.885955 0 0 -0.486162 0 3.160719 0 0 -0.506789 0 3.167418 0 0 -0.393999 -0.472042 0 3.155999 0
118
+ N N70 1 0.79497032 0.79686801 0.95324197 1 0 -0.315204 0 3.26051 0 0 -0.238981 0 3.517653 0 0 -0.25784 0 3.538744 0 0 -0.319336 -0.226029 0 3.502958 0
119
+ N N71 1 0.54548618 0.70304706 0.54704409 1 0 -0.316785 0 3.263703 0 0 -0.239994 0 3.52013 0 0 -0.258906 0 3.541335 0 0 -0.320021 -0.227003 0 3.50536 0
120
+ N N72 1 0.20504558 0.20313673 0.04675801 1 0 -0.315239 0 3.260702 0 0 -0.238999 0 3.51782 0 0 -0.257859 0 3.538911 0 0 -0.319345 -0.226046 0 3.503121 0
121
+ N N73 1 0.45453846 0.29694547 0.45295459 1 0 -0.3168 0 3.263748 0 0 -0.240005 0 3.520173 0 0 -0.258919 0 3.541376 0 0 -0.320058 -0.227009 0 3.505387 0
122
+ O O74 1 0.63161026 0.37128255 0.89394475 1 0 -0.470353 0 1.904898 0 0 -0.425263 0 2.105713 0 0 -0.44327 0 2.104609 0 0 -0.254723 -0.412978 0 2.106381 0
123
+ O O75 1 0.86700908 0.12845497 0.60539827 1 0 -0.468921 0 1.907144 0 0 -0.424447 0 2.108095 0 0 -0.442499 0 2.10701 0 0 -0.254378 -0.412114 0 2.108736 0
124
+ O O76 1 0.36835733 0.62871608 0.10605565 1 0 -0.47023 0 1.905509 0 0 -0.425081 0 2.106396 0 0 -0.443083 0 2.105291 0 0 -0.254647 -0.412809 0 2.10706 0
125
+ O O77 1 0.13299834 0.87154098 0.39457295 1 0 -0.468615 0 1.909131 0 0 -0.424163 0 2.110116 0 0 -0.442203 0 2.109023 0 0 -0.254268 -0.411846 0 2.110743 0
qmof_database/relaxed_structures/qmof-855c443.cif ADDED
@@ -0,0 +1,149 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH30(C4O)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.67891761
5
+ _cell_length_b 9.22427984
6
+ _cell_length_c 21.02569468
7
+ _cell_angle_alpha 101.16179141
8
+ _cell_angle_beta 90.00000859
9
+ _cell_angle_gamma 90.00001604
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH30(C4O)4
12
+ _chemical_formula_sum 'Zn2 H60 C32 O8'
13
+ _cell_volume 890.29640706
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 0.06325856 0.00278911 0.99919918 1 0 1.164289 0 1.743617 0 0 0.991749 0 2.225367 0 0 1.042118 0 2.160954 0 0 0.697571 0.955774 0 2.270237 0
49
+ Zn Zn1 1 0.93674063 0.50278989 0.99919819 1 0 1.164183 0 1.743839 0 0 0.991633 0 2.225605 0 0 1.042001 0 2.161194 0 0 0.697503 0.955656 0 2.270469 0
50
+ H H2 1 0.30624013 0.71666521 0.90766468 1 0 0.117317 0 0.926995 0 0 0.132643 0 0.986671 0 0 0.134875 0 0.986074 0 0 0.10505 0.131137 0 0.986978 0
51
+ H H3 1 0.69376125 0.21666564 0.90766485 1 0 0.117315 0 0.927015 0 0 0.132647 0 0.98669 0 0 0.13488 0 0.986092 0 0 0.105058 0.131141 0 0.986999 0
52
+ H H4 1 0.27844740 0.83962430 0.85499485 1 0 0.114228 0 0.940074 0 0 0.129028 0 1.002719 0 0 0.131323 0 1.001878 0 0 0.105181 0.127337 0 1.003595 0
53
+ H H5 1 0.72155402 0.33962474 0.85499502 1 0 0.114203 0 0.939981 0 0 0.129006 0 1.002639 0 0 0.1313 0 1.001798 0 0 0.105172 0.127314 0 1.003517 0
54
+ H H6 1 0.77181358 0.61850535 0.85609382 1 0 0.064894 0 0.930841 0 0 0.085913 0 0.988699 0 0 0.086363 0 0.989722 0 0 0.08896 0.085645 0 0.988021 0
55
+ H H7 1 0.22818558 0.11850570 0.85609349 1 0 0.064853 0 0.930847 0 0 0.085868 0 0.988713 0 0 0.086317 0 0.989733 0 0 0.088927 0.085601 0 0.988035 0
56
+ H H8 1 0.76478847 0.75039441 0.80605743 1 0 0.056957 0 0.945679 0 0 0.074491 0 1.012744 0 0 0.075654 0 1.012187 0 0 0.086297 0.07349 0 1.013635 0
57
+ H H9 1 0.23521072 0.25039366 0.80605796 1 0 0.056926 0 0.945761 0 0 0.074478 0 1.012791 0 0 0.075638 0 1.012233 0 0 0.086299 0.073478 0 1.013681 0
58
+ H H10 1 0.30552195 0.64227015 0.75549295 1 0 0.053518 0 0.945799 0 0 0.07436 0 1.008204 0 0 0.074708 0 1.009121 0 0 0.084697 0.0741 0 1.00772 0
59
+ H H11 1 0.69447929 0.14227058 0.75549312 1 0 0.053531 0 0.945775 0 0 0.074379 0 1.008177 0 0 0.074727 0 1.009093 0 0 0.084704 0.07412 0 1.007693 0
60
+ H H12 1 0.31178620 0.50853938 0.80459942 1 0 0.063081 0 0.94461 0 0 0.082655 0 1.006404 0 0 0.083084 0 1.007588 0 0 0.085971 0.082236 0 1.005856 0
61
+ H H13 1 0.68821714 0.00853981 0.80460006 1 0 0.063064 0 0.944601 0 0 0.082649 0 1.006385 0 0 0.083078 0 1.00757 0 0 0.085951 0.08223 0 1.005837 0
62
+ H H14 1 0.77682535 0.54746929 0.70594870 1 0 0.049355 0 0.945938 0 0 0.068032 0 1.013013 0 0 0.068811 0 1.01303 0 0 0.083135 0.06739 0 1.013354 0
63
+ H H15 1 0.22317366 0.04746854 0.70594923 1 0 0.049382 0 0.945919 0 0 0.068046 0 1.013014 0 0 0.068824 0 1.013032 0 0 0.083148 0.067404 0 1.013356 0
64
+ H H16 1 0.77776358 0.41028414 0.75346224 1 0 0.052951 0 0.943111 0 0 0.072986 0 1.007125 0 0 0.073629 0 1.00741 0 0 0.084329 0.07248 0 1.007215 0
65
+ H H17 1 0.22223780 0.91028370 0.75346207 1 0 0.052913 0 0.94314 0 0 0.072969 0 1.007133 0 0 0.073611 0 1.007418 0 0 0.084313 0.072462 0 1.007224 0
66
+ H H18 1 0.31131166 0.44612190 0.65463692 1 0 0.054256 0 0.940009 0 0 0.075401 0 0.999741 0 0 0.075596 0 1.000868 0 0 0.085568 0.075143 0 0.999162 0
67
+ H H19 1 0.68868968 0.94612264 0.65463734 1 0 0.054263 0 0.939967 0 0 0.075409 0 0.9997 0 0 0.075603 0 1.000827 0 0 0.085577 0.075152 0 0.999124 0
68
+ H H20 1 0.32036501 0.30602249 0.70067507 1 0 0.054602 0 0.947397 0 0 0.075072 0 1.009698 0 0 0.075414 0 1.010646 0 0 0.084999 0.074753 0 1.009295 0
69
+ H H21 1 0.67963628 0.80602322 0.70067549 1 0 0.054618 0 0.947393 0 0 0.075094 0 1.009693 0 0 0.075434 0 1.010641 0 0 0.085009 0.074775 0 1.009289 0
70
+ H H22 1 0.77531637 0.35463192 0.60157766 1 0 0.046091 0 0.949081 0 0 0.065505 0 1.012793 0 0 0.065857 0 1.013572 0 0 0.082854 0.06515 0 1.012519 0
71
+ H H23 1 0.22468274 0.85463258 0.60157805 1 0 0.046073 0 0.949069 0 0 0.065499 0 1.01279 0 0 0.065851 0 1.013569 0 0 0.082852 0.065143 0 1.012519 0
72
+ H H24 1 0.78608807 0.21376599 0.64710508 1 0 0.046145 0 0.943859 0 0 0.065533 0 1.007579 0 0 0.066173 0 1.007776 0 0 0.081904 0.064983 0 1.007781 0
73
+ H H25 1 0.21391100 0.71376665 0.64710547 1 0 0.046144 0 0.943864 0 0 0.065546 0 1.007593 0 0 0.066184 0 1.00779 0 0 0.081914 0.064995 0 1.007795 0
74
+ H H26 1 0.33409246 0.10334076 0.59409795 1 0 0.08797 0 0.967053 0 0 0.11012 0 1.030014 0 0 0.111032 0 1.030884 0 0 0.082819 0.109175 0 1.02987 0
75
+ H H27 1 0.66590651 0.60334150 0.59409789 1 0 0.087997 0 0.967029 0 0 0.110144 0 1.029993 0 0 0.111056 0 1.030862 0 0 0.082823 0.109197 0 1.02985 0
76
+ H H28 1 0.58913219 0.12173196 0.53381190 1 0 0.08408 0 0.973453 0 0 0.104217 0 1.038782 0 0 0.105489 0 1.038912 0 0 0.080975 0.103366 0 1.038575 0
77
+ H H29 1 0.41086674 0.62173265 0.53381230 1 0 0.084053 0 0.973493 0 0 0.104212 0 1.038793 0 0 0.105485 0 1.038921 0 0 0.080963 0.103361 0 1.038584 0
78
+ H H30 1 0.30411546 0.25020806 0.55106286 1 0 0.089105 0 0.96348 0 0 0.112644 0 1.024204 0 0 0.113431 0 1.025338 0 0 0.084138 0.112151 0 1.023248 0
79
+ H H31 1 0.69588356 0.75020880 0.55106281 1 0 0.089099 0 0.963478 0 0 0.112636 0 1.024205 0 0 0.113422 0 1.025339 0 0 0.084127 0.112141 0 1.023251 0
80
+ H H32 1 0.85278079 0.66324687 0.13873292 1 0 0.112015 0 0.943613 0 0 0.124841 0 1.008829 0 0 0.127518 0 1.007254 0 0 0.103403 0.122648 0 1.010629 0
81
+ H H33 1 0.14722004 0.16324721 0.13873212 1 0 0.111936 0 0.943641 0 0 0.12477 0 1.008853 0 0 0.127447 0 1.007285 0 0 0.103378 0.122577 0 1.010654 0
82
+ H H34 1 0.53487392 0.67872827 0.09681521 1 0 0.119122 0 0.917386 0 0 0.136418 0 0.973241 0 0 0.138649 0 0.972605 0 0 0.107315 0.134851 0 0.973676 0
83
+ H H35 1 0.46512689 0.17872755 0.09681480 1 0 0.119087 0 0.917415 0 0 0.136386 0 0.973271 0 0 0.138618 0 0.972639 0 0 0.107304 0.134818 0 0.973705 0
84
+ H H36 1 0.78631466 0.92830697 0.20072133 1 0 0.058306 0 0.936637 0 0 0.078083 0 0.998113 0 0 0.078814 0 0.998423 0 0 0.087285 0.077455 0 0.998207 0
85
+ H H37 1 0.21368422 0.42830732 0.20072100 1 0 0.058276 0 0.936622 0 0 0.078045 0 0.998118 0 0 0.078777 0 0.998429 0 0 0.087261 0.077418 0 0.998211 0
86
+ H H38 1 0.45715519 0.93568342 0.16107912 1 0 0.065856 0 0.932899 0 0 0.08587 0 0.9926 0 0 0.086179 0 0.994025 0 0 0.089186 0.085391 0 0.992278 0
87
+ H H39 1 0.54284581 0.43568383 0.16107880 1 0 0.065849 0 0.932902 0 0 0.085865 0 0.992608 0 0 0.086175 0 0.994032 0 0 0.08918 0.085384 0 0.992287 0
88
+ H H40 1 0.27398885 0.72470068 0.20948116 1 0 0.058727 0 0.934421 0 0 0.080885 0 0.991352 0 0 0.081052 0 0.992708 0 0 0.08654 0.080616 0 0.990709 0
89
+ H H41 1 0.72600992 0.22470001 0.20948123 1 0 0.058712 0 0.934413 0 0 0.08088 0 0.991351 0 0 0.081046 0 0.992707 0 0 0.086522 0.080611 0 0.990709 0
90
+ H H42 1 0.60706803 0.71104588 0.24649415 1 0 0.051616 0 0.94733 0 0 0.07037 0 1.012341 0 0 0.070694 0 1.013204 0 0 0.083696 0.0695 0 1.013008 0
91
+ H H43 1 0.39293504 0.21104736 0.24649392 1 0 0.051618 0 0.947338 0 0 0.07039 0 1.012347 0 0 0.070715 0 1.013208 0 0 0.083705 0.069522 0 1.013009 0
92
+ H H44 1 0.55262818 0.97218768 0.30915284 1 0 0.054556 0 0.939244 0 0 0.075474 0 1.000043 0 0 0.075811 0 1.001098 0 0 0.085514 0.075156 0 0.999452 0
93
+ H H45 1 0.44737080 0.47219028 0.30915271 1 0 0.054572 0 0.939253 0 0 0.075495 0 1.000055 0 0 0.075832 0 1.00111 0 0 0.085525 0.075177 0 0.999462 0
94
+ H H46 1 0.21260082 0.98189729 0.27426843 1 0 0.050582 0 0.942876 0 0 0.068576 0 1.009214 0 0 0.069572 0 1.008807 0 0 0.0831 0.067525 0 1.010329 0
95
+ H H47 1 0.78740028 0.48189774 0.27426813 1 0 0.050598 0 0.942839 0 0 0.068611 0 1.009173 0 0 0.069608 0 1.008766 0 0 0.083105 0.067558 0 1.010288 0
96
+ H H48 1 0.38675003 0.75799669 0.35809090 1 0 0.05163 0 0.940428 0 0 0.071239 0 1.003756 0 0 0.071904 0 1.004085 0 0 0.083632 0.070643 0 1.003724 0
97
+ H H49 1 0.61324886 0.25799821 0.35809069 1 0 0.05165 0 0.940402 0 0 0.071258 0 1.003725 0 0 0.071924 0 1.004054 0 0 0.08364 0.070662 0 1.003696 0
98
+ H H50 1 0.04461962 0.77090639 0.32448470 1 0 0.054286 0 0.935985 0 0 0.075889 0 0.995104 0 0 0.076374 0 0.995888 0 0 0.084814 0.075465 0 0.994668 0
99
+ H H51 1 0.95538140 0.27090576 0.32448479 1 0 0.05429 0 0.935963 0 0 0.075883 0 0.995096 0 0 0.076369 0 0.995878 0 0 0.084811 0.075459 0 0.994662 0
100
+ H H52 1 0.33825145 0.01882417 0.42111629 1 0 0.050061 0 0.936347 0 0 0.071336 0 0.994543 0 0 0.071623 0 0.995465 0 0 0.084321 0.070921 0 0.994172 0
101
+ H H53 1 0.66174949 0.51882491 0.42111624 1 0 0.050066 0 0.936344 0 0 0.071341 0 0.994536 0 0 0.071628 0 0.995459 0 0 0.084329 0.070926 0 0.994164 0
102
+ H H54 1 0.99470669 0.02964996 0.38833397 1 0 0.048905 0 0.942516 0 0 0.068445 0 1.004714 0 0 0.068724 0 1.005702 0 0 0.08372 0.068121 0 1.004039 0
103
+ H H55 1 0.00529637 0.52964948 0.38833378 1 0 0.048899 0 0.942498 0 0 0.068445 0 1.00469 0 0 0.068725 0 1.005678 0 0 0.083733 0.068118 0 1.004014 0
104
+ H H56 1 0.17749870 0.80987510 0.47435966 1 0 0.088491 0 0.959189 0 0 0.111684 0 1.020071 0 0 0.112469 0 1.021061 0 0 0.083903 0.111105 0 1.019267 0
105
+ H H57 1 0.82250030 0.30987444 0.47435878 1 0 0.08851 0 0.95921 0 0 0.111704 0 1.020085 0 0 0.112489 0 1.021075 0 0 0.083909 0.111121 0 1.019285 0
106
+ H H58 1 0.96248158 0.96891693 0.49950765 1 0 0.086224 0 0.970706 0 0 0.107493 0 1.034329 0 0 0.108728 0 1.03448 0 0 0.082663 0.106533 0 1.034271 0
107
+ H H59 1 0.03751966 0.46891725 0.49950778 1 0 0.086231 0 0.970694 0 0 0.107504 0 1.034316 0 0 0.108739 0 1.034468 0 0 0.082665 0.106541 0 1.03426 0
108
+ H H60 1 0.83092973 0.81850248 0.44088895 1 0 0.086108 0 0.961484 0 0 0.107648 0 1.025349 0 0 0.108632 0 1.026115 0 0 0.082935 0.106831 0 1.024879 0
109
+ H H61 1 0.16906925 0.31850282 0.44088909 1 0 0.086103 0 0.961506 0 0 0.107648 0 1.025365 0 0 0.10863 0 1.026133 0 0 0.082931 0.106831 0 1.024895 0
110
+ C C62 1 0.59403111 0.89576684 0.92787231 1 0 0.734939 0 3.781098 0 0 0.684935 0 4.074233 0 0 0.720016 0 4.066657 0 0 0.226357 0.660966 0 4.078615 0
111
+ C C63 1 0.40596397 0.39576612 0.92787142 1 0 0.734976 0 3.781089 0 0 0.68498 0 4.074218 0 0 0.720058 0 4.066646 0 0 0.226387 0.661015 0 4.078592 0
112
+ C C64 1 0.43670408 0.78135797 0.87962346 1 0 -0.286413 0 3.681301 0 0 -0.32241 0 3.926877 0 0 -0.329389 0 3.936046 0 0 -0.166202 -0.317618 0 3.920394 0
113
+ C C65 1 0.56329305 0.28135837 0.87962362 1 0 -0.286405 0 3.68126 0 0 -0.32243 0 3.926863 0 0 -0.329411 0 3.936032 0 0 -0.166202 -0.317639 0 3.92038 0
114
+ C C66 1 0.62623932 0.68185674 0.83059414 1 0 -0.072982 0 3.693967 0 0 -0.116209 0 3.954595 0 0 -0.116247 0 3.969055 0 0 -0.16732 -0.11605 0 3.944474 0
115
+ C C67 1 0.37375771 0.18185712 0.83059429 1 0 -0.072911 0 3.694014 0 0 -0.116123 0 3.954611 0 0 -0.116149 0 3.96906 0 0 -0.167304 -0.115964 0 3.94449 0
116
+ C C68 1 0.45137618 0.57700935 0.78014871 1 0 -0.111105 0 3.690774 0 0 -0.149605 0 3.949865 0 0 -0.15114 0 3.965854 0 0 -0.168391 -0.148361 0 3.938645 0
117
+ C C69 1 0.54862290 0.07701085 0.78014944 1 0 -0.111129 0 3.690755 0 0 -0.14965 0 3.949865 0 0 -0.151192 0 3.965854 0 0 -0.168377 -0.148405 0 3.938644 0
118
+ C C70 1 0.63439496 0.47792403 0.72933909 1 0 -0.103246 0 3.705068 0 0 -0.145309 0 3.968197 0 0 -0.146413 0 3.983895 0 0 -0.166991 -0.144416 0 3.957096 0
119
+ C C71 1 0.36560644 0.97792472 0.72933950 1 0 -0.103213 0 3.705064 0 0 -0.145283 0 3.968206 0 0 -0.146385 0 3.983898 0 0 -0.166975 -0.14439 0 3.957106 0
120
+ C C72 1 0.45837771 0.37771149 0.67745140 1 0 -0.110967 0 3.697218 0 0 -0.148182 0 3.954099 0 0 -0.149499 0 3.970084 0 0 -0.167977 -0.147096 0 3.94279 0
121
+ C C73 1 0.54162360 0.87771331 0.67745190 1 0 -0.110985 0 3.697096 0 0 -0.148197 0 3.954002 0 0 -0.149508 0 3.969976 0 0 -0.167989 -0.147109 0 3.942687 0
122
+ C C74 1 0.63832313 0.28237744 0.62466545 1 0 -0.062577 0 3.724272 0 0 -0.098 0 3.985906 0 0 -0.098592 0 4.001916 0 0 -0.168996 -0.097352 0 3.974506 0
123
+ C C75 1 0.36167809 0.78237813 0.62466585 1 0 -0.062532 0 3.724166 0 0 -0.098015 0 3.985887 0 0 -0.098606 0 4.001893 0 0 -0.169019 -0.097365 0 3.974484 0
124
+ C C76 1 0.45742014 0.18408489 0.57309227 1 0 -0.288459 0 3.726249 0 0 -0.360607 0 3.967691 0 0 -0.363393 0 3.979791 0 0 -0.247201 -0.35834 0 3.959184 0
125
+ C C77 1 0.54258100 0.68408561 0.57309173 1 0 -0.288484 0 3.726205 0 0 -0.360634 0 3.967666 0 0 -0.36342 0 3.979765 0 0 -0.247187 -0.358366 0 3.959158 0
126
+ C C78 1 0.87678636 0.80601898 0.07145867 1 0 0.728884 0 3.788758 0 0 0.680593 0 4.077987 0 0 0.715314 0 4.071383 0 0 0.224054 0.656918 0 4.081416 0
127
+ C C79 1 0.12320809 0.30600937 0.07145654 1 0 0.728652 0 3.788953 0 0 0.680374 0 4.078188 0 0 0.715099 0 4.07159 0 0 0.223903 0.656695 0 4.081616 0
128
+ C C80 1 0.71285101 0.74456045 0.12203360 1 0 -0.290353 0 3.689816 0 0 -0.325913 0 3.938362 0 0 -0.332673 0 3.946869 0 0 -0.165193 -0.320939 0 3.93203 0
129
+ C C81 1 0.28715199 0.24456082 0.12203328 1 0 -0.29023 0 3.689828 0 0 -0.325781 0 3.938362 0 0 -0.332548 0 3.946882 0 0 -0.165148 -0.320796 0 3.932019 0
130
+ C C82 1 0.60544374 0.85988500 0.17888559 1 0 -0.071335 0 3.702168 0 0 -0.115673 0 3.966197 0 0 -0.115612 0 3.980684 0 0 -0.167275 -0.115338 0 3.955695 0
131
+ C C83 1 0.39455936 0.35988538 0.17888574 1 0 -0.07129 0 3.702202 0 0 -0.115625 0 3.966264 0 0 -0.115565 0 3.980763 0 0 -0.16724 -0.115293 0 3.955754 0
132
+ C C84 1 0.45976689 0.79049752 0.23065289 1 0 -0.103768 0 3.697901 0 0 -0.142779 0 3.960323 0 0 -0.144042 0 3.976119 0 0 -0.166499 -0.141473 0 3.949232 0
133
+ C C85 1 0.54023194 0.29049903 0.23065220 1 0 -0.103738 0 3.697898 0 0 -0.142797 0 3.960417 0 0 -0.144061 0 3.976214 0 0 -0.166497 -0.141491 0 3.94933 0
134
+ C C86 1 0.36630943 0.90450315 0.28961221 1 0 -0.108553 0 3.718586 0 0 -0.149907 0 3.9848 0 0 -0.150854 0 4.000181 0 0 -0.16781 -0.148842 0 3.973677 0
135
+ C C87 1 0.63368950 0.40450357 0.28961190 1 0 -0.108649 0 3.718558 0 0 -0.15003 0 3.984818 0 0 -0.150979 0 4.000202 0 0 -0.167839 -0.148964 0 3.973693 0
136
+ C C88 1 0.23394975 0.83683302 0.34349210 1 0 -0.110371 0 3.708898 0 0 -0.150332 0 3.97132 0 0 -0.1515 0 3.986814 0 0 -0.167935 -0.1491 0 3.959858 0
137
+ C C89 1 0.76605131 0.33683346 0.34349180 1 0 -0.110351 0 3.708845 0 0 -0.150296 0 3.971268 0 0 -0.151464 0 3.986763 0 0 -0.167929 -0.149064 0 3.959808 0
138
+ C C90 1 0.14918875 0.95195216 0.40298470 1 0 -0.063807 0 3.726758 0 0 -0.096711 0 3.986698 0 0 -0.097451 0 4.003048 0 0 -0.168972 -0.095947 0 3.97506 0
139
+ C C91 1 0.85081242 0.45195150 0.40298478 1 0 -0.063798 0 3.726743 0 0 -0.096696 0 3.986675 0 0 -0.097436 0 4.003024 0 0 -0.168979 -0.095929 0 3.975029 0
140
+ C C92 1 0.02290954 0.88398837 0.45742732 1 0 -0.287352 0 3.735614 0 0 -0.360756 0 3.979594 0 0 -0.363363 0 3.991466 0 0 -0.246423 -0.358585 0 3.971118 0
141
+ C C93 1 0.97708949 0.38398774 0.45742741 1 0 -0.287384 0 3.735651 0 0 -0.360803 0 3.979627 0 0 -0.363407 0 3.991498 0 0 -0.246437 -0.358626 0 3.971153 0
142
+ O O94 1 0.46963486 0.96940013 0.97805254 1 0 -0.674641 0 2.070384 0 0 -0.604149 0 2.35607 0 0 -0.633224 0 2.337703 0 0 -0.325231 -0.583939 0 2.368238 0
143
+ O O95 1 0.53036244 0.46939942 0.97805308 1 0 -0.674629 0 2.070311 0 0 -0.604151 0 2.356015 0 0 -0.633226 0 2.33765 0 0 -0.325247 -0.583944 0 2.368177 0
144
+ O O96 1 0.85925485 0.91648281 0.91834995 1 0 -0.645813 0 2.065938 0 0 -0.571553 0 2.342015 0 0 -0.601227 0 2.327257 0 0 -0.309398 -0.550919 0 2.351513 0
145
+ O O97 1 0.14074238 0.41648093 0.91835038 1 0 -0.64581 0 2.066048 0 0 -0.571539 0 2.342111 0 0 -0.601207 0 2.327346 0 0 -0.3094 -0.550907 0 2.351605 0
146
+ O O98 1 0.92354081 0.94480095 0.08030012 1 0 -0.639038 0 2.042031 0 0 -0.564353 0 2.307077 0 0 -0.594161 0 2.293185 0 0 -0.307965 -0.543591 0 2.316432 0
147
+ O O99 1 0.07646014 0.44480791 0.08029941 1 0 -0.638919 0 2.041618 0 0 -0.564235 0 2.306658 0 0 -0.594049 0 2.292771 0 0 -0.307876 -0.543466 0 2.315997 0
148
+ O O100 1 0.96654426 0.72058529 0.01997613 1 0 -0.668335 0 2.059493 0 0 -0.597644 0 2.340529 0 0 -0.626815 0 2.322511 0 0 -0.321077 -0.577013 0 2.351935 0
149
+ O O101 1 0.03345652 0.22059224 0.01997731 1 0 -0.668216 0 2.05993 0 0 -0.597546 0 2.34096 0 0 -0.626709 0 2.322937 0 0 -0.321016 -0.576916 0 2.352369 0
qmof_database/relaxed_structures/qmof-8625e5f.cif ADDED
@@ -0,0 +1,337 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Mn3H40C75N4(O2F3)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.32918291
5
+ _cell_length_b 19.74406047
6
+ _cell_length_c 22.27978988
7
+ _cell_angle_alpha 78.99352073
8
+ _cell_angle_beta 72.60855895
9
+ _cell_angle_gamma 70.27796923
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Mn3H40C75N4(O2F3)6
12
+ _chemical_formula_sum 'Mn6 H80 C150 N8 O24 F36'
13
+ _cell_volume 5240.62088621
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 0.27942519 0.45366355 0.47713084 1 1.480956 4.514485 0.604798 0.86622 4.646195 2.430207 4.426
35
+ Mn Mn1 1 0.71022133 0.04630633 0.02283743 1 1.48176 4.514126 0.605201 0.866291 4.645496 2.430364 4.426
36
+ Mn Mn2 1 0.72057862 0.54633206 0.52286889 1 1.481055 4.514491 0.604807 0.866199 4.646182 2.430224 4.426
37
+ Mn Mn3 1 0.28979314 0.95368109 0.97715372 1 1.481722 4.514142 0.605219 0.866276 4.645675 2.430355 4.426
38
+ Mn Mn4 1 0.50000646 0.50000508 0.49999661 1 1.568135 4.537523 0.610674 1.085254 4.674783 2.320661 4.478
39
+ Mn Mn5 1 0.99998063 0.00001522 0.00000714 1 1.569329 4.537383 0.610919 1.085583 4.674697 2.320109 4.478
40
+ H H6 1 0.12039859 0.67348180 0.39634445 1 0.081705 0.00025 0.104572 0.103831 -0.00012 1.007892 0.0
41
+ H H7 1 0.05160481 0.80355317 0.36031459 1 0.099835 0.000122 0.100446 0.108461 6.7e-05 0.997602 0.0
42
+ H H8 1 0.27380607 0.84845410 0.44327385 1 0.072424 9.2e-05 0.095096 0.10551 4.5e-05 1.025386 0.0
43
+ H H9 1 0.34905034 0.71797313 0.47216020 1 0.109547 0.000294 0.106257 0.108122 -0.00014 1.008764 0.0
44
+ H H10 1 0.08773700 0.56262553 0.41877272 1 0.114137 0.000943 0.119142 0.087552 9e-06 1.01605 0.001
45
+ H H11 1 0.90019418 0.43928099 0.38466714 1 0.068231 0.000157 0.115498 0.118237 -0.000139 0.982827 0.0
46
+ H H12 1 0.95417266 0.30516128 0.41955316 1 0.077868 0.000229 0.104789 0.109143 0.000121 1.009674 0.0
47
+ H H13 1 0.95290689 0.02247443 0.20315417 1 0.090558 0.00025 0.100906 0.103807 -5.3e-05 1.044849 0.0
48
+ H H14 1 0.94535531 0.01010774 0.31649115 1 0.065536 8.2e-05 0.093158 0.101654 3.5e-05 1.031532 0.0
49
+ H H15 1 0.26064336 0.84500913 0.28363511 1 0.085575 0.000116 0.101627 0.109274 6.3e-05 1.000919 0.0
50
+ H H16 1 0.26968824 0.86227282 0.16907902 1 0.049404 0.000372 0.10435 0.104049 -9e-05 1.005654 0.0
51
+ H H17 1 0.53253183 0.39170056 0.27545557 1 0.097065 0.00052 0.110942 0.117252 0.00022 0.986182 0.0
52
+ H H18 1 0.71489895 0.32244368 0.21307794 1 0.073894 6.7e-05 0.102989 0.11117 1.1e-05 0.997519 0.0
53
+ H H19 1 0.84273365 0.28014205 0.37749938 1 0.09439 4.5e-05 0.091151 0.093436 -1e-06 1.048601 0.0
54
+ H H20 1 0.66228037 0.35250290 0.43752576 1 0.129191 0.000357 0.106557 0.109294 -0.00042 1.051623 0.0
55
+ H H21 1 0.93281172 0.55785213 0.37777709 1 0.109503 0.000679 0.109082 0.114325 0.000134 1.023964 0.0
56
+ H H22 1 0.41001586 0.29035058 0.53078544 1 0.100686 0.001807 0.126427 0.096603 0.000709 0.967943 0.001
57
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+ F F296 1 0.91311223 0.46824384 0.94264605 1 -0.612777 6.9e-05 -0.106871 -0.217593 4.2e-05 1.348444 0.0
331
+ F F297 1 0.97220110 0.53365404 0.85695500 1 -0.612444 3.5e-05 -0.103758 -0.205579 1.4e-05 1.345238 0.0
332
+ F F298 1 0.12239174 0.51397875 0.92083132 1 -0.624783 6.7e-05 -0.098 -0.20047 4e-05 1.351238 0.0
333
+ F F299 1 0.10217445 0.41835035 0.98554976 1 -0.616019 6.7e-05 -0.101324 -0.208944 4.2e-05 1.351538 0.0
334
+ F F300 1 0.25665512 0.41219454 0.91296855 1 -0.629283 3.8e-05 -0.099206 -0.214849 8e-06 1.318551 0.0
335
+ F F301 1 0.93689366 0.85223977 0.74650543 1 -0.612215 0.00011 -0.100301 -0.200645 6.3e-05 1.328086 0.0
336
+ F F302 1 0.07969925 0.84540727 0.66496998 1 -0.620303 3.4e-05 -0.09354 -0.195964 -2e-06 1.33066 0.0
337
+ F F303 1 0.97807294 0.77361542 0.67929442 1 -0.605655 0.000105 -0.100632 -0.213984 6e-05 1.329799 0.0
qmof_database/relaxed_structures/qmof-87a7ada.cif ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH19C20N3O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.27538424
5
+ _cell_length_b 11.01930903
6
+ _cell_length_c 11.01944075
7
+ _cell_angle_alpha 97.93352759
8
+ _cell_angle_beta 108.29368711
9
+ _cell_angle_gamma 108.29342217
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH19C20N3O5
12
+ _chemical_formula_sum 'Cd2 H38 C40 N6 O10'
13
+ _cell_volume 1085.36261597
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 0.24038562 0.06906787 0.96625745 1 0 1.080436 0 1.735232 0 0 0.87199 0 2.190875 0 0 0.927527 0 2.142642 0 0 0.774403 0.832085 0 2.224381 0
49
+ Cd Cd1 1 0.74039412 0.96625720 0.06907192 1 0 1.080412 0 1.73527 0 0 0.871925 0 2.19095 0 0 0.927466 0 2.142707 0 0 0.774408 0.832038 0 2.224461 0
50
+ H H2 1 0.10969817 0.06069949 0.21158828 1 0 0.083819 0 0.964308 0 0 0.09184 0 1.029068 0 0 0.095038 0 1.025917 0 0 0.113164 0.089623 0 1.031167 0
51
+ H H3 1 0.60969132 0.21159015 0.06069445 1 0 0.083883 0 0.964175 0 0 0.091836 0 1.028998 0 0 0.095035 0 1.025845 0 0 0.11317 0.08962 0 1.031096 0
52
+ H H4 1 0.15416020 0.98944026 0.42161165 1 0 0.112849 0 0.926324 0 0 0.12546 0 0.978395 0 0 0.129255 0 0.976902 0 0 0.112975 0.122474 0 0.980011 0
53
+ H H5 1 0.65413379 0.42159849 0.98940994 1 0 0.112886 0 0.92619 0 0 0.125456 0 0.978316 0 0 0.129254 0 0.97682 0 0 0.112956 0.122469 0 0.979933 0
54
+ H H6 1 0.36432007 0.91209370 0.50115943 1 0 0.092844 0 0.953324 0 0 0.102666 0 1.017389 0 0 0.105564 0 1.016 0 0 0.107398 0.100516 0 1.018521 0
55
+ H H7 1 0.86429688 0.50115071 0.91206979 1 0 0.092788 0 0.953341 0 0 0.10264 0 1.017402 0 0 0.105543 0 1.016 0 0 0.107451 0.100497 0 1.018526 0
56
+ H H8 1 0.44886089 0.03495944 0.81142299 1 0 0.082767 0 0.953134 0 0 0.089654 0 1.020053 0 0 0.091937 0 1.018273 0 0 0.113026 0.088061 0 1.021132 0
57
+ H H9 1 0.94886328 0.81140088 0.03494822 1 0 0.082786 0 0.952999 0 0 0.089669 0 1.01993 0 0 0.091952 0 1.018148 0 0 0.11302 0.088075 0 1.021011 0
58
+ H H10 1 0.55859823 0.13328896 0.65702620 1 0 0.114858 0 0.931485 0 0 0.128268 0 0.983729 0 0 0.131102 0 0.983939 0 0 0.111798 0.126266 0 0.98374 0
59
+ H H11 1 0.05860087 0.65700483 0.13328260 1 0 0.115005 0 0.931384 0 0 0.128403 0 0.983646 0 0 0.131238 0 0.983854 0 0 0.111848 0.1264 0 0.983659 0
60
+ H H12 1 0.26923445 0.34936597 0.60785872 1 0 0.097935 0 0.98764 0 0 0.107626 0 1.052576 0 0 0.110003 0 1.053012 0 0 0.103213 0.106046 0 1.05211 0
61
+ H H13 1 0.76923928 0.60785406 0.34935817 1 0 0.097855 0 0.987525 0 0 0.107551 0 1.052473 0 0 0.109926 0 1.052911 0 0 0.103188 0.105968 0 1.052013 0
62
+ H H14 1 0.17958456 0.25175274 0.77010215 1 0 0.102787 0 0.953656 0 0 0.107767 0 1.01864 0 0 0.110932 0 1.015724 0 0 0.120653 0.105331 0 1.020891 0
63
+ H H15 1 0.67958377 0.77008757 0.25172843 1 0 0.10287 0 0.953545 0 0 0.10784 0 1.018547 0 0 0.111003 0 1.015627 0 0 0.12068 0.105407 0 1.020792 0
64
+ H H16 1 0.40572183 0.33959730 0.45649683 1 0 0.071663 0 0.929086 0 0 0.089211 0 0.98877 0 0 0.090411 0 0.988231 0 0 0.091466 0.088208 0 0.989416 0
65
+ H H17 1 0.90573430 0.45649358 0.33960423 1 0 0.07177 0 0.929042 0 0 0.089287 0 0.988771 0 0 0.090493 0 0.988234 0 0 0.091505 0.088283 0 0.989418 0
66
+ H H18 1 0.52430046 0.24949471 0.47626454 1 0 0.085449 0 0.92511 0 0 0.102903 0 0.983028 0 0 0.103778 0 0.983546 0 0 0.096473 0.102257 0 0.982741 0
67
+ H H19 1 0.02431033 0.47625694 0.24950049 1 0 0.085432 0 0.925118 0 0 0.102899 0 0.983047 0 0 0.103779 0 0.983566 0 0 0.096462 0.102254 0 0.982758 0
68
+ H H20 1 0.70167787 0.41819699 0.68994902 1 0 0.068261 0 0.949649 0 0 0.08738 0 1.01076 0 0 0.087738 0 1.011702 0 0 0.091718 0.087099 0 1.010158 0
69
+ H H21 1 0.20168117 0.68994068 0.41819255 1 0 0.068291 0 0.949625 0 0 0.08741 0 1.010735 0 0 0.087767 0 1.01168 0 0 0.091756 0.087128 0 1.010139 0
70
+ H H22 1 0.58660940 0.51016370 0.66875497 1 0 0.066702 0 0.933995 0 0 0.086107 0 0.9915 0 0 0.086416 0 0.993621 0 0 0.088894 0.085879 0 0.989995 0
71
+ H H23 1 0.08661875 0.66876284 0.51015898 1 0 0.066691 0 0.93407 0 0 0.086099 0 0.991576 0 0 0.086414 0 0.993689 0 0 0.088856 0.085895 0 0.990044 0
72
+ H H24 1 0.73955496 0.45087173 0.48261143 1 0 0.078089 0 0.918966 0 0 0.098985 0 0.973329 0 0 0.100088 0 0.972638 0 0 0.096471 0.098133 0 0.973962 0
73
+ H H25 1 0.23955658 0.48260607 0.45088143 1 0 0.078164 0 0.919053 0 0 0.099067 0 0.973355 0 0 0.100172 0 0.97266 0 0 0.09652 0.098198 0 0.974008 0
74
+ H H26 1 0.62430355 0.54462335 0.45912073 1 0 0.084753 0 0.923463 0 0 0.105192 0 0.977333 0 0 0.106716 0 0.976435 0 0 0.099031 0.103978 0 0.978194 0
75
+ H H27 1 0.12430475 0.45912788 0.54463053 1 0 0.084802 0 0.923516 0 0 0.105217 0 0.977381 0 0 0.106711 0 0.976522 0 0 0.099036 0.104003 0 0.97824 0
76
+ H H28 1 0.96254582 0.53683126 0.72798315 1 0 0.125273 0 0.990994 0 0 0.132916 0 1.053514 0 0 0.136871 0 1.052001 0 0 0.105192 0.129882 0 1.054899 0
77
+ H H29 1 0.46254904 0.72797646 0.53682812 1 0 0.125318 0 0.990978 0 0 0.132987 0 1.053478 0 0 0.136943 0 1.051964 0 0 0.105242 0.129985 0 1.054824 0
78
+ H H30 1 0.16155027 0.74368954 0.88576540 1 0 0.075455 0 0.931206 0 0 0.087222 0 0.989363 0 0 0.088879 0 0.988691 0 0 0.114235 0.085696 0 0.990553 0
79
+ H H31 1 0.66155919 0.88576047 0.74368478 1 0 0.07543 0 0.931157 0 0 0.087195 0 0.98931 0 0 0.088851 0 0.988639 0 0 0.114235 0.085658 0 0.990511 0
80
+ H H32 1 0.95530102 0.97761929 0.70765792 1 0 0.08733 0 0.934036 0 0 0.096467 0 0.994264 0 0 0.099376 0 0.991592 0 0 0.117718 0.094341 0 0.996307 0
81
+ H H33 1 0.45531679 0.70766993 0.97762555 1 0 0.087339 0 0.933908 0 0 0.096483 0 0.994121 0 0 0.099394 0 0.991447 0 0 0.117699 0.094358 0 0.996162 0
82
+ H H34 1 0.74450066 0.78094720 0.54187053 1 0 0.128118 0 0.974671 0 0 0.132052 0 1.042541 0 0 0.136996 0 1.039839 0 0 0.105883 0.128262 0 1.045028 0
83
+ H H35 1 0.24451115 0.54188202 0.78095655 1 0 0.128153 0 0.974584 0 0 0.132087 0 1.04246 0 0 0.137031 0 1.039759 0 0 0.105921 0.128299 0 1.044946 0
84
+ H H36 1 0.30658755 0.36474759 0.04605178 1 0 0.437713 0 0.863191 0 0 0.404138 0 0.930749 0 0 0.41585 0 0.913731 0 0 0.279747 0.395695 0 0.943005 0
85
+ H H37 1 0.80659363 0.04604926 0.36475090 1 0 0.437749 0 0.863129 0 0 0.404192 0 0.930656 0 0 0.415904 0 0.913636 0 0 0.27978 0.395755 0 0.942905 0
86
+ H H38 1 0.42472938 0.35397039 0.17046360 1 0 0.401715 0 0.851015 0 0 0.390262 0 0.899919 0 0 0.397904 0 0.890388 0 0 0.308487 0.384622 0 0.906317 0
87
+ H H39 1 0.92473297 0.17045974 0.35396955 1 0 0.401707 0 0.851065 0 0 0.390247 0 0.899977 0 0 0.397892 0 0.890412 0 0 0.308512 0.384608 0 0.906373 0
88
+ C C40 1 0.19890974 0.02602581 0.24936564 1 0 0.117022 0 3.726088 0 0 0.081404 0 3.988797 0 0 0.08851 0 4.004748 0 0 0.037034 0.076804 0 3.97765 0
89
+ C C41 1 0.69889647 0.24936056 0.02601060 1 0 0.1171 0 3.726297 0 0 0.081587 0 3.988937 0 0 0.088689 0 4.00489 0 0 0.037138 0.076987 0 3.977788 0
90
+ C C42 1 0.22490884 0.98606455 0.36644986 1 0 -0.094025 0 3.732173 0 0 -0.110743 0 3.99263 0 0 -0.114209 0 4.010375 0 0 -0.077039 -0.108653 0 3.980968 0
91
+ C C43 1 0.72489665 0.36644343 0.98605353 1 0 -0.094053 0 3.732295 0 0 -0.110747 0 3.99274 0 0 -0.114217 0 4.010488 0 0 -0.07701 -0.108657 0 3.98108 0
92
+ C C44 1 0.34087007 0.94306565 0.40953539 1 0 -0.042548 0 3.714679 0 0 -0.071422 0 3.973368 0 0 -0.068563 0 3.988607 0 0 -0.06738 -0.073311 0 3.963736 0
93
+ C C45 1 0.84084873 0.40952131 0.94304194 1 0 -0.042569 0 3.714663 0 0 -0.071459 0 3.973426 0 0 -0.068597 0 3.988674 0 0 -0.06753 -0.073355 0 3.963789 0
94
+ C C46 1 0.43057111 0.94114632 0.33663764 1 0 -0.053784 0 3.637277 0 0 -0.041966 0 3.879077 0 0 -0.045007 0 3.894524 0 0 0.006626 -0.040758 0 3.869563 0
95
+ C C47 1 0.93055884 0.33663136 0.94112895 1 0 -0.053674 0 3.637087 0 0 -0.041951 0 3.878942 0 0 -0.045005 0 3.894398 0 0 0.006698 -0.040742 0 3.869437 0
96
+ C C48 1 0.56674475 0.90732702 0.39325684 1 0 0.661424 0 3.986729 0 0 0.605526 0 4.307039 0 0 0.64025 0 4.296678 0 0 0.190201 0.58173 0 4.313126 0
97
+ C C49 1 0.06674023 0.39325825 0.90732849 1 0 0.661217 0 3.987132 0 0 0.605435 0 4.307261 0 0 0.64016 0 4.2969 0 0 0.190177 0.581634 0 4.313354 0
98
+ C C50 1 0.38999541 0.97509298 0.21557888 1 0 0.064883 0 3.732832 0 0 0.063481 0 3.968756 0 0 0.064052 0 3.9878 0 0 0.103154 0.062617 0 3.956502 0
99
+ C C51 1 0.88999045 0.21557914 0.97509674 1 0 0.06496 0 3.732898 0 0 0.063614 0 3.968801 0 0 0.064203 0 3.987823 0 0 0.103207 0.062741 0 3.956568 0
100
+ C C52 1 0.46996186 0.96387313 0.12416017 1 0 0.613389 0 3.938571 0 0 0.55807 0 4.232577 0 0 0.593032 0 4.224972 0 0 0.205892 0.534224 0 4.237156 0
101
+ C C53 1 0.96995967 0.12416858 0.96387399 1 0 0.613331 0 3.938608 0 0 0.558011 0 4.23262 0 0 0.592968 0 4.225022 0 0 0.205828 0.534144 0 4.237211 0
102
+ C C54 1 0.41346579 0.10610796 0.76433342 1 0 0.117218 0 3.739645 0 0 0.087795 0 3.990883 0 0 0.094853 0 4.01088 0 0 0.038661 0.08337 0 3.976977 0
103
+ C C55 1 0.91346737 0.76431476 0.10609719 1 0 0.117099 0 3.739439 0 0 0.087675 0 3.990686 0 0 0.094734 0 4.010684 0 0 0.038621 0.083251 0 3.976784 0
104
+ C C56 1 0.47304004 0.16042838 0.67804347 1 0 -0.182557 0 3.736547 0 0 -0.199273 0 3.985023 0 0 -0.208979 0 4.008929 0 0 -0.087639 -0.193066 0 3.969066 0
105
+ C C57 1 0.97305189 0.67803299 0.16043128 1 0 -0.182497 0 3.736412 0 0 -0.19928 0 3.984787 0 0 -0.208986 0 4.008695 0 0 -0.087614 -0.193076 0 3.96883 0
106
+ C C58 1 0.42221261 0.24987672 0.61856785 1 0 0.150309 0 3.750205 0 0 0.16564 0 3.989644 0 0 0.170529 0 4.013178 0 0 0.011731 0.162475 0 3.973613 0
107
+ C C59 1 0.92222039 0.61855802 0.24987612 1 0 0.149849 0 3.750782 0 0 0.165441 0 3.989909 0 0 0.170327 0 4.013477 0 0 0.011611 0.162285 0 3.97385 0
108
+ C C60 1 0.31326020 0.28072787 0.65103238 1 0 -0.179241 0 3.719707 0 0 -0.196147 0 3.963796 0 0 -0.204786 0 3.985662 0 0 -0.087592 -0.190271 0 3.948794 0
109
+ C C61 1 0.81325799 0.65101763 0.28071180 1 0 -0.178879 0 3.719645 0 0 -0.195845 0 3.963613 0 0 -0.204481 0 3.98548 0 0 -0.087519 -0.189974 0 3.948614 0
110
+ C C62 1 0.26175272 0.22563721 0.74127960 1 0 0.14093 0 3.68261 0 0 0.112146 0 3.928337 0 0 0.12059 0 3.945235 0 0 0.049852 0.106451 0 3.917171 0
111
+ C C63 1 0.76176324 0.74127565 0.22562376 1 0 0.14053 0 3.682784 0 0 0.111735 0 3.928542 0 0 0.120184 0 3.945433 0 0 0.049726 0.106044 0 3.917371 0
112
+ C C64 1 0.48881034 0.31631069 0.53024044 1 0 -0.160417 0 3.71112 0 0 -0.204737 0 3.966746 0 0 -0.206328 0 3.979395 0 0 -0.156921 -0.20349 0 3.958012 0
113
+ C C65 1 0.98881675 0.53023239 0.31631099 1 0 -0.160324 0 3.711404 0 0 -0.204765 0 3.967067 0 0 -0.206381 0 3.979745 0 0 -0.156878 -0.203519 0 3.958342 0
114
+ C C66 1 0.62276299 0.44388333 0.61485849 1 0 -0.088788 0 3.663275 0 0 -0.124798 0 3.917677 0 0 -0.126376 0 3.932361 0 0 -0.157711 -0.123488 0 3.907341 0
115
+ C C67 1 0.12276393 0.61485339 0.44388011 1 0 -0.088753 0 3.663434 0 0 -0.124755 0 3.91782 0 0 -0.126324 0 3.932502 0 0 -0.157707 -0.123461 0 3.90748 0
116
+ C C68 1 0.70205130 0.51778075 0.53435267 1 0 -0.16068 0 3.701757 0 0 -0.206342 0 3.958053 0 0 -0.207307 0 3.969128 0 0 -0.156029 -0.205483 0 3.950329 0
117
+ C C69 1 0.20205474 0.53435232 0.51778464 1 0 -0.160946 0 3.701937 0 0 -0.206539 0 3.958119 0 0 -0.207492 0 3.969202 0 0 -0.156109 -0.205673 0 3.950409 0
118
+ C C70 1 0.83255314 0.64097964 0.62360726 1 0 0.148128 0 3.725299 0 0 0.164816 0 3.964476 0 0 0.169564 0 3.987573 0 0 0.009709 0.161544 0 3.948626 0
119
+ C C71 1 0.33256446 0.62360770 0.64098256 1 0 0.148257 0 3.725045 0 0 0.164904 0 3.964261 0 0 0.169658 0 3.987349 0 0 0.009798 0.161634 0 3.948415 0
120
+ C C72 1 0.95406832 0.63220666 0.72007623 1 0 -0.189838 0 3.700847 0 0 -0.206156 0 3.945537 0 0 -0.214883 0 3.967476 0 0 -0.092961 -0.200041 0 3.9308 0
121
+ C C73 1 0.45407567 0.72007843 0.63220513 1 0 -0.189939 0 3.700747 0 0 -0.206289 0 3.94549 0 0 -0.215017 0 3.967426 0 0 -0.093049 -0.200196 0 3.93073 0
122
+ C C74 1 0.06648381 0.74778030 0.80883389 1 0 0.122587 0 3.746416 0 0 0.093355 0 4.00031 0 0 0.100029 0 4.020483 0 0 0.03798 0.088982 0 3.986823 0
123
+ C C75 1 0.56648759 0.80883375 0.74778240 1 0 0.122636 0 3.746351 0 0 0.09341 0 4.000221 0 0 0.100085 0 4.020393 0 0 0.037973 0.089045 0 3.986743 0
124
+ C C76 1 0.95196761 0.87788611 0.70922332 1 0 0.134873 0 3.71559 0 0 0.103202 0 3.968718 0 0 0.110738 0 3.986692 0 0 0.042232 0.098581 0 3.956574 0
125
+ C C77 1 0.45197602 0.70923580 0.87788520 1 0 0.134889 0 3.71565 0 0 0.103224 0 3.968757 0 0 0.110758 0 3.986738 0 0 0.042299 0.098606 0 3.95661 0
126
+ C C78 1 0.83430043 0.76746096 0.61711376 1 0 -0.184752 0 3.697696 0 0 -0.201401 0 3.944785 0 0 -0.210317 0 3.966102 0 0 -0.08831 -0.195763 0 3.931196 0
127
+ C C79 1 0.33430637 0.61712177 0.76746362 1 0 -0.184783 0 3.697628 0 0 -0.201445 0 3.944766 0 0 -0.210356 0 3.966076 0 0 -0.088377 -0.195807 0 3.931177 0
128
+ N N80 1 0.27808507 0.01800242 0.17449990 1 0 -0.352588 0 3.284125 0 0 -0.280235 0 3.547183 0 0 -0.297807 0 3.565441 0 0 -0.324653 -0.268088 0 3.534717 0
129
+ N N81 1 0.77807832 0.17450358 0.01799598 1 0 -0.352748 0 3.284424 0 0 -0.280438 0 3.547455 0 0 -0.298013 0 3.565707 0 0 -0.324748 -0.268289 0 3.534995 0
130
+ N N82 1 0.31128171 0.13939751 0.79723589 1 0 -0.331718 0 3.248238 0 0 -0.253266 0 3.508962 0 0 -0.27428 0 3.528994 0 0 -0.334525 -0.238972 0 3.495211 0
131
+ N N83 1 0.81128305 0.79721986 0.13937476 1 0 -0.331445 0 3.248282 0 0 -0.253001 0 3.508983 0 0 -0.274013 0 3.52902 0 0 -0.334421 -0.238707 0 3.495229 0
132
+ N N84 1 0.06520412 0.86909277 0.80563082 1 0 -0.357373 0 3.277724 0 0 -0.284432 0 3.55087 0 0 -0.30424 0 3.569539 0 0 -0.336725 -0.270348 0 3.537626 0
133
+ N N85 1 0.56521784 0.80563302 0.86909347 1 0 -0.357434 0 3.277843 0 0 -0.284455 0 3.550932 0 0 -0.30426 0 3.5696 0 0 -0.336762 -0.270369 0 3.537681 0
134
+ O O86 1 0.44110865 0.00669607 0.02133896 1 0 -0.636955 0 2.064776 0 0 -0.574167 0 2.328138 0 0 -0.601913 0 2.316247 0 0 -0.325275 -0.554467 0 2.335492 0
135
+ O O87 1 0.94111782 0.02134919 0.00670560 1 0 -0.636974 0 2.064828 0 0 -0.574162 0 2.328149 0 0 -0.601909 0 2.316264 0 0 -0.325305 -0.554463 0 2.335516 0
136
+ O O88 1 0.56465571 0.91129594 0.15686285 1 0 -0.595604 0 2.104191 0 0 -0.51844 0 2.348019 0 0 -0.548317 0 2.340058 0 0 -0.300067 -0.497848 0 2.353189 0
137
+ O O89 1 0.06464763 0.15685595 0.91128889 1 0 -0.595629 0 2.10411 0 0 -0.518523 0 2.347983 0 0 -0.548396 0 2.340027 0 0 -0.300074 -0.49786 0 2.353101 0
138
+ O O90 1 0.68986001 0.00585747 0.44351025 1 0 -0.674966 0 1.889073 0 0 -0.627536 0 2.101386 0 0 -0.653827 0 2.08961 0 0 -0.361645 -0.607918 0 2.108664 0
139
+ O O91 1 0.18984785 0.44350292 0.00586744 1 0 -0.674867 0 1.88907 0 0 -0.627455 0 2.10131 0 0 -0.653747 0 2.089534 0 0 -0.361618 -0.607839 0 2.108588 0
140
+ O O92 1 0.54284518 0.78785505 0.39280058 1 0 -0.631644 0 1.884851 0 0 -0.591156 0 2.1048 0 0 -0.615822 0 2.094634 0 0 -0.342472 -0.572366 0 2.110875 0
141
+ O O93 1 0.04284973 0.39280892 0.78786406 1 0 -0.631549 0 1.885169 0 0 -0.591084 0 2.105051 0 0 -0.615752 0 2.094884 0 0 -0.342438 -0.572287 0 2.11112 0
142
+ O O94 1 0.37646190 0.31769763 0.07504628 1 0 -0.832117 0 1.788822 0 0 -0.781327 0 1.959084 0 0 -0.801572 0 1.930588 0 0 -0.588092 -0.766943 0 1.978702 0
143
+ O O95 1 0.87646566 0.07504185 0.31769719 1 0 -0.832124 0 1.788859 0 0 -0.781333 0 1.959124 0 0 -0.801581 0 1.930589 0 0 -0.588139 -0.766955 0 1.97872 0
qmof_database/relaxed_structures/qmof-89c9846.cif ADDED
@@ -0,0 +1,179 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH28C28(N4Cl)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.65736548
5
+ _cell_length_b 12.63478426
6
+ _cell_length_c 14.25750000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 105.79680894
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH28C28(N4Cl)2
12
+ _chemical_formula_sum 'Mn2 H56 C56 N16 Cl4'
13
+ _cell_volume 1327.30553214
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_bader_charge
40
+ _atom_site_pbe_bader_spin_density
41
+ _atom_site_pbe_cm5_charge
42
+ _atom_site_pbe_ddec_charge
43
+ _atom_site_pbe_ddec_spin_density
44
+ _atom_site_pbe_ddec_sum_bond_order
45
+ _atom_site_pbe_magmom
46
+ Mn Mn0 1 0.00000407 0.00000079 0.99999989 1 0.926489 4.781666 2.055897 4.651 0.757848 4.70476 2.549545 4.504 0.811985 4.750101 2.494729 4.57 1.407097 4.533869 0.496618 0.715573 4.660412 2.589704 4.441
47
+ Mn Mn1 1 0.00000000 0.50000062 0.50000000 1 0.926561 4.781662 2.055844 4.651 0.757926 4.704753 2.549515 4.504 0.812085 4.750096 2.494651 4.57 1.407275 4.533455 0.496715 0.7158 4.660138 2.589666 4.441
48
+ H H2 1 0.19018967 0.80530777 0.15358568 1 0.098438 -0.000247 0.976184 0.0 0.106144 -6.7e-05 1.040806 0.0 0.109311 -0.000142 1.038667 0.0 0.097844 0.000508 0.106447 0.103827 1.8e-05 1.042443 0.0
49
+ H H3 1 0.80981427 0.30531111 0.34641693 1 0.098443 -0.000256 0.976258 0.0 0.106115 -6.7e-05 1.040912 0.0 0.109279 -0.000142 1.038776 0.0 0.097844 0.000506 0.106437 0.103781 1.7e-05 1.04257 0.0
50
+ H H4 1 0.80980884 0.19469189 0.84641404 1 0.098413 -0.00025 0.976197 0.0 0.106108 -6.7e-05 1.040833 0.0 0.109274 -0.000142 1.038696 0.0 0.097834 0.000508 0.106436 0.103792 1.8e-05 1.042469 0.0
51
+ H H5 1 0.19019238 0.69469014 0.65358397 1 0.098399 -0.000249 0.976198 0.0 0.106106 -6.7e-05 1.040829 0.0 0.109271 -0.000142 1.038692 0.0 0.097871 0.000506 0.106415 0.103771 1.7e-05 1.04249 0.0
52
+ H H6 1 0.09791575 0.76641594 0.32963978 1 0.119882 0.000126 0.983296 0.0 0.12481 0.000378 1.053297 0.0 0.128533 0.000221 1.050698 0.0 0.160687 0.00115 0.109497 0.122012 0.000542 1.055348 0.0
53
+ H H7 1 0.90208548 0.26641531 0.17036243 1 0.119852 0.00013 0.983284 0.0 0.124759 0.000378 1.053314 0.0 0.12848 0.000221 1.050718 0.0 0.160699 0.001151 0.109487 0.121969 0.000542 1.055338 0.0
54
+ H H8 1 0.90208276 0.23358452 0.67035993 1 0.119876 0.000126 0.983287 0.0 0.124803 0.000378 1.053294 0.0 0.128527 0.000221 1.050692 0.0 0.160678 0.001151 0.10949 0.122004 0.000542 1.055346 0.0
55
+ H H9 1 0.09792254 0.73358356 0.82963937 1 0.119909 0.000128 0.983284 0.0 0.124835 0.000378 1.053289 0.0 0.128557 0.000221 1.050691 0.0 0.160644 0.001151 0.109513 0.122044 0.000542 1.055316 0.0
56
+ H H10 1 0.71430482 0.97359399 0.14870393 1 0.091073 -0.000462 0.970525 0.0 0.095134 -0.000141 1.045675 0.0 0.097594 -0.000217 1.042955 0.0 0.156786 0.000341 0.125457 0.093214 -5.7e-05 1.047754 0.0
57
+ H H11 1 0.28569777 0.47359495 0.35129848 1 0.091039 -0.000457 0.97051 0.0 0.095107 -0.000141 1.045659 0.0 0.097557 -0.000216 1.042948 0.0 0.15679 0.000341 0.125458 0.093182 -5.7e-05 1.047723 0.0
58
+ H H12 1 0.28569505 0.02640805 0.85129739 1 0.091091 -0.000462 0.97053 0.0 0.095144 -0.000141 1.045692 0.0 0.097606 -0.000216 1.042971 0.0 0.156848 0.000341 0.125483 0.093223 -5.7e-05 1.047773 0.0
59
+ H H13 1 0.71430482 0.52640867 0.64870393 1 0.091029 -0.000451 0.970531 0.0 0.095083 -0.000141 1.045702 0.0 0.097545 -0.000216 1.042979 0.0 0.156828 0.000341 0.125458 0.09316 -5.7e-05 1.047765 0.0
60
+ H H14 1 0.75654189 0.80012447 0.35971321 1 0.086973 -0.000149 0.953237 0.0 0.098464 -0.000114 1.020732 0.0 0.098971 -0.000124 1.021442 0.0 0.058888 0.000115 0.112294 0.098014 -0.000102 1.02035 0.0
61
+ H H15 1 0.24345933 0.30012543 0.14028830 1 0.086959 -0.000137 0.953258 0.0 0.098481 -0.000114 1.02072 0.0 0.098992 -0.000124 1.021422 0.0 0.058881 0.000117 0.112272 0.097988 -0.000101 1.02036 0.0
62
+ H H16 1 0.24345933 0.19987599 0.64028760 1 0.086959 -0.000131 0.953259 0.0 0.098446 -0.000114 1.020752 0.0 0.098955 -0.000124 1.021459 0.0 0.058881 0.000115 0.112278 0.097998 -0.000102 1.020373 0.0
63
+ H H17 1 0.75654596 0.69987661 0.85971240 1 0.086953 -0.000141 0.953244 0.0 0.098475 -0.000114 1.020709 0.0 0.098981 -0.000124 1.021422 0.0 0.058852 0.000117 0.112287 0.098006 -0.000101 1.02033 0.0
64
+ H H18 1 0.65185105 0.91793495 0.30328872 1 0.086238 -5.6e-05 0.921638 0.0 0.101119 -3.2e-05 0.984447 0.0 0.101976 -3.6e-05 0.984243 0.0 0.059168 4.4e-05 0.113802 0.100413 -2.6e-05 0.984725 0.0
65
+ H H19 1 0.34815017 0.41793591 0.19671139 1 0.086204 -5e-05 0.921652 0.0 0.10108 -3.2e-05 0.98447 0.0 0.101936 -3.6e-05 0.984266 0.0 0.058966 5.1e-05 0.113757 0.100339 -2.1e-05 0.984759 0.0
66
+ H H20 1 0.34815017 0.08206551 0.69671349 1 0.08621 -5.4e-05 0.921663 0.0 0.101087 -3.3e-05 0.984474 0.0 0.101944 -3.6e-05 0.984269 0.0 0.059153 4.4e-05 0.113791 0.100384 -2.6e-05 0.984752 0.0
67
+ H H21 1 0.65185105 0.58206851 0.80328732 1 0.086229 -5.7e-05 0.92166 0.0 0.10108 -3.2e-05 0.984508 0.0 0.10193 -3.6e-05 0.984299 0.0 0.059164 5.1e-05 0.113792 0.100344 -2.1e-05 0.984798 0.0
68
+ H H22 1 0.84887281 0.09186544 0.34534585 1 0.074942 -1e-06 0.972488 0.0 0.084911 2.5e-05 1.041751 0.0 0.086915 5e-06 1.041315 0.0 0.054962 0.000119 0.093008 0.083402 4.8e-05 1.042218 0.0
69
+ H H23 1 0.15112299 0.59186606 0.15465557 1 0.07494 -3e-06 0.972496 0.0 0.084924 2.5e-05 1.041732 0.0 0.086909 5e-06 1.041325 0.0 0.054867 0.000125 0.092956 0.083338 5.3e-05 1.042253 0.0
70
+ H H24 1 0.15112570 0.90813502 0.65465596 1 0.074928 -6e-06 0.972519 0.0 0.084903 2.5e-05 1.041768 0.0 0.086899 5e-06 1.041354 0.0 0.054936 0.000119 0.09299 0.083393 4.8e-05 1.042236 0.0
71
+ H H25 1 0.84887417 0.40813518 0.84534535 1 0.074948 2e-06 0.972493 0.0 0.08492 2.5e-05 1.041747 0.0 0.086918 5e-06 1.041325 0.0 0.054892 0.000125 0.092968 0.083351 5.2e-05 1.042248 0.0
72
+ H H26 1 0.96665917 0.80498407 0.51383403 1 0.099186 -0.000281 0.961133 0.0 0.106937 -0.000327 1.028411 0.0 0.10969 -0.000337 1.02723 0.0 0.06653 -1.6e-05 0.098924 0.104932 -0.000307 1.029367 0.0
73
+ H H27 1 0.03333663 0.30498423 0.98616809 1 0.099218 -0.000293 0.961087 0.0 0.106951 -0.000327 1.028383 0.0 0.109702 -0.000337 1.027207 0.0 0.066404 -1.5e-05 0.098902 0.104895 -0.000306 1.029362 0.0
74
+ H H28 1 0.03334206 0.19501560 0.48616818 1 0.099194 -0.00029 0.961124 0.0 0.106935 -0.000327 1.028408 0.0 0.109687 -0.000337 1.02723 0.0 0.066549 -1.6e-05 0.098927 0.104929 -0.000307 1.029365 0.0
75
+ H H29 1 0.96665917 0.69501622 0.01383263 1 0.099174 -0.000284 0.961142 0.0 0.106907 -0.000327 1.028439 0.0 0.109659 -0.000337 1.02726 0.0 0.066467 -1.5e-05 0.098886 0.10485 -0.000306 1.029418 0.0
76
+ H H30 1 0.44662509 0.09015429 0.05368104 1 0.107536 -8.1e-05 0.977004 0.0 0.112399 0.000327 1.044578 0.0 0.115362 0.000151 1.042627 0.0 0.139044 0.00115 0.10607 0.110178 0.000507 1.046161 0.0
77
+ H H31 1 0.55338835 0.59014383 0.44631735 1 0.107528 -7.9e-05 0.976971 0.0 0.112326 0.000327 1.044638 0.0 0.115288 0.000152 1.042695 0.0 0.138747 0.001149 0.106016 0.110099 0.000506 1.046228 0.0
78
+ H H32 1 0.55338835 0.90985804 0.94631805 1 0.107525 -8.3e-05 0.976955 0.0 0.112318 0.000327 1.044642 0.0 0.115279 0.000152 1.042701 0.0 0.13871 0.00115 0.106014 0.110098 0.000507 1.046224 0.0
79
+ H H33 1 0.44661287 0.40985900 0.55368416 1 0.107541 -7.7e-05 0.976901 0.0 0.112333 0.000327 1.044576 0.0 0.115297 0.000152 1.042635 0.0 0.138827 0.001149 0.106022 0.110106 0.000506 1.046168 0.0
80
+ H H34 1 0.62067778 0.17179082 0.23520442 1 0.11035 0.00027 0.967543 0.0 0.123969 0.000438 1.025366 0.0 0.126425 0.000322 1.024246 0.0 0.094301 0.000975 0.118689 0.122136 0.00056 1.026371 0.0
81
+ H H35 1 0.37932209 0.67178353 0.26479409 1 0.110292 0.000266 0.967635 0.0 0.123984 0.000438 1.025389 0.0 0.126443 0.000322 1.024263 0.0 0.094376 0.000975 0.1187 0.122159 0.000559 1.026375 0.0
82
+ H H36 1 0.37932480 0.82821675 0.76479659 1 0.110295 0.00027 0.967644 0.0 0.123989 0.000438 1.025396 0.0 0.126448 0.000322 1.02427 0.0 0.094403 0.000975 0.118691 0.122155 0.00056 1.0264 0.0
83
+ H H37 1 0.62067371 0.32821534 0.73520663 1 0.110315 0.00027 0.96764 0.0 0.123995 0.000437 1.025414 0.0 0.126454 0.000323 1.024287 0.0 0.094412 0.000975 0.118694 0.122169 0.000559 1.026402 0.0
84
+ H H38 1 0.07785786 0.09628261 0.22616361 1 0.08864 -0.00026 0.948314 0.0 0.09497 6.7e-05 1.019958 0.0 0.097255 -2.4e-05 1.017309 0.0 0.119991 0.000517 0.131354 0.093202 0.000164 1.021996 0.0
85
+ H H39 1 0.92214609 0.59628402 0.27382988 1 0.08863 -0.000251 0.948299 0.0 0.094946 6.7e-05 1.01996 0.0 0.097235 -2.4e-05 1.017316 0.0 0.12019 0.000519 0.131365 0.093193 0.000165 1.021973 0.0
86
+ H H40 1 0.92215016 0.90371547 0.77383328 1 0.08868 -0.000256 0.948241 0.0 0.094993 6.7e-05 1.019898 0.0 0.097289 -2.4e-05 1.017249 0.0 0.120187 0.000517 0.131353 0.093228 0.000164 1.021942 0.0
87
+ H H41 1 0.07784836 0.40371406 0.72616714 1 0.088672 -0.000263 0.948222 0.0 0.094995 6.7e-05 1.019866 0.0 0.097288 -2.4e-05 1.017219 0.0 0.120175 0.000519 0.131358 0.093244 0.000165 1.021882 0.0
88
+ H H42 1 0.26089921 0.20669922 0.37033944 1 0.086503 -0.00012 0.9341 0.0 0.099833 -7.3e-05 1.000901 0.0 0.099818 -9.1e-05 1.002259 0.0 0.090789 0.000153 0.113533 0.099753 -5e-05 1.000061 0.0
89
+ H H43 1 0.73909794 0.70669509 0.12965376 1 0.086432 -0.000115 0.93409 0.0 0.099808 -7.4e-05 1.000882 0.0 0.099792 -9.1e-05 1.002239 0.0 0.090795 0.000157 0.113496 0.099717 -4.7e-05 1.000036 0.0
90
+ H H44 1 0.73910066 0.79329966 0.62965766 1 0.086457 -0.000114 0.93419 0.0 0.099814 -7.3e-05 1.000971 0.0 0.099797 -9.1e-05 1.002328 0.0 0.09075 0.000153 0.113519 0.099733 -5e-05 1.000131 0.0
91
+ H H45 1 0.26089107 0.29329428 0.87033965 1 0.086475 -0.000112 0.9342 0.0 0.099792 -7.3e-05 1.000986 0.0 0.099776 -9.1e-05 1.002337 0.0 0.090784 0.000157 0.113482 0.0997 -4.7e-05 1.000142 0.0
92
+ H H46 1 0.49057358 0.23755214 0.37960510 1 0.092779 5.7e-05 0.920163 0.0 0.10601 0.000292 0.985694 0.0 0.107797 0.000174 0.983366 0.0 0.107423 0.000724 0.110958 0.104544 0.000419 0.987523 0.0
93
+ H H47 1 0.50942493 0.73754643 0.12039180 1 0.092803 5.9e-05 0.920145 0.0 0.106052 0.000292 0.985683 0.0 0.107838 0.000174 0.983357 0.0 0.10756 0.000725 0.110962 0.104569 0.000419 0.987524 0.0
94
+ H H48 1 0.50942629 0.76245148 0.62039481 1 0.092825 6.7e-05 0.920149 0.0 0.106047 0.000292 0.985708 0.0 0.107835 0.000174 0.983378 0.0 0.1074 0.000724 0.110962 0.104583 0.000419 0.987535 0.0
95
+ H H49 1 0.49056679 0.26244611 0.87960411 1 0.09282 5.3e-05 0.920197 0.0 0.10606 0.000292 0.985694 0.0 0.107822 0.000174 0.98339 0.0 0.104786 0.000725 0.110958 0.104579 0.000419 0.987533 0.0
96
+ H H50 1 0.60332476 0.18420734 0.54560084 1 0.092633 0.000411 0.9867 0.0 0.100872 0.00091 1.053601 0.0 0.10363 0.000657 1.052677 0.0 0.096587 0.001487 0.08825 0.098676 0.001164 1.054608 0.0
97
+ H H51 1 0.39666696 0.68420163 0.95439788 1 0.092657 0.00041 0.986651 0.0 0.100886 0.00091 1.053563 0.0 0.10365 0.000657 1.052635 0.0 0.096631 0.001488 0.088243 0.098671 0.001165 1.054566 0.0
98
+ H H52 1 0.39667646 0.81579470 0.45439927 1 0.092619 0.000411 0.986748 0.0 0.100882 0.00091 1.053623 0.0 0.103626 0.000657 1.052713 0.0 0.096333 0.001487 0.088253 0.098687 0.001164 1.054629 0.0
99
+ H H53 1 0.60331391 0.31578774 0.04560136 1 0.092577 0.000413 0.986662 0.0 0.100837 0.00091 1.053573 0.0 0.103585 0.000657 1.052659 0.0 0.096234 0.001488 0.088216 0.098621 0.001165 1.05458 0.0
100
+ H H54 1 0.30724857 0.96000927 0.33349477 1 0.078662 -4.8e-05 0.992807 0.0 0.086514 -3.7e-05 1.061995 0.0 0.08848 -5e-05 1.062207 0.0 0.077263 9.3e-05 0.091465 0.08508 -2.1e-05 1.06195 0.0
101
+ H H55 1 0.69274587 0.46000311 0.16650575 1 0.078663 -5.3e-05 0.992813 0.0 0.086518 -3.7e-05 1.06201 0.0 0.088482 -5e-05 1.062218 0.0 0.07722 9.6e-05 0.091446 0.085057 -1.9e-05 1.061965 0.0
102
+ H H56 1 0.69275401 0.03999277 0.66650484 1 0.078678 -5.7e-05 0.992805 0.0 0.086529 -3.7e-05 1.061992 0.0 0.088495 -5e-05 1.062205 0.0 0.077314 9.3e-05 0.091462 0.085095 -2.1e-05 1.061948 0.0
103
+ H H57 1 0.30724043 0.53998627 0.83349498 1 0.078679 -4.8e-05 0.992804 0.0 0.08654 -3.7e-05 1.061978 0.0 0.088505 -5e-05 1.062189 0.0 0.077498 9.6e-05 0.091449 0.08508 -1.9e-05 1.061934 0.0
104
+ C C58 1 0.07703811 0.83278826 0.17930415 1 -0.018711 0.001573 3.766296 0.002 -0.048914 0.002971 4.032515 0.003 -0.047304 0.002335 4.051391 0.003 0.346659 0.005074 -0.009146 -0.050081 0.003637 4.019803 0.004
105
+ C C59 1 0.92296447 0.33278843 0.32069826 1 -0.01879 0.00164 3.766203 0.002 -0.048958 0.002969 4.032432 0.003 -0.047348 0.00234 4.051309 0.003 0.346473 0.005071 -0.009218 -0.050161 0.003635 4.019792 0.004
106
+ C C60 1 0.92296176 0.16721299 0.82069576 1 -0.018635 0.001584 3.766247 0.002 -0.048825 0.00297 4.03245 0.003 -0.047214 0.002339 4.051327 0.003 0.346644 0.005074 -0.009099 -0.049991 0.003638 4.019738 0.004
107
+ C C61 1 0.07703947 0.66721123 0.67930295 1 -0.018603 0.001568 3.766222 0.002 -0.048801 0.002969 4.032428 0.003 -0.047191 0.002339 4.051306 0.003 0.346524 0.00507 -0.009105 -0.050003 0.003634 4.019784 0.004
108
+ C C62 1 0.03373700 0.81343217 0.26539338 1 -0.082865 -0.000436 3.674811 0.0 -0.119639 0.000666 3.93487 0.0 -0.118222 0.000107 3.952344 0.0 0.307854 0.00149 -0.006543 -0.120525 0.001114 3.923393 0.001
109
+ C C63 1 0.96626694 0.31343155 0.23460923 1 -0.082735 -0.000513 3.674643 0.0 -0.119474 0.000667 3.934679 0.0 -0.118056 0.000105 3.952155 0.0 0.307887 0.001494 -0.006492 -0.120336 0.001117 3.923154 0.001
110
+ C C64 1 0.96626287 0.18656828 0.73460653 1 -0.082881 -0.000451 3.674821 0.0 -0.119655 0.000667 3.934874 0.0 -0.11824 0.000106 3.95235 0.0 0.307851 0.001491 -0.006551 -0.120541 0.001114 3.923398 0.001
111
+ C C65 1 0.03373972 0.68656732 0.76539307 1 -0.082936 -0.000431 3.674693 0.0 -0.119713 0.000666 3.934763 0.0 -0.118297 0.000105 3.952237 0.0 0.307933 0.001494 -0.006563 -0.120574 0.001118 3.923238 0.001
112
+ C C66 1 0.83080048 0.92148625 0.17204391 1 0.142303 0.004876 3.674562 0.005 0.08613 0.006877 3.939236 0.006 0.099587 0.005726 3.951634 0.005 0.943402 0.010004 0.13665 0.07725 0.008286 3.930668 0.007
113
+ C C67 1 0.16920074 0.42148642 0.32795760 1 0.14247 0.004883 3.674493 0.005 0.086305 0.006878 3.93915 0.006 0.099773 0.005727 3.951553 0.005 0.943675 0.009995 0.136686 0.077438 0.00828 3.93057 0.007
114
+ C C68 1 0.16919939 0.07851658 0.82795741 1 0.142279 0.004879 3.674677 0.005 0.086105 0.006879 3.939345 0.006 0.099559 0.005725 3.951742 0.005 0.943645 0.010003 0.136604 0.077226 0.008287 3.930778 0.007
115
+ C C69 1 0.83080184 0.57851641 0.67204200 1 0.142473 0.004841 3.674469 0.005 0.086307 0.006879 3.939135 0.006 0.099759 0.005727 3.951531 0.005 0.943661 0.009995 0.136652 0.077436 0.00828 3.930558 0.007
116
+ C C70 1 0.78305186 0.87961059 0.33594825 1 -0.041914 0.000459 3.652226 0.0 -0.108855 0.000609 3.899529 0.001 -0.103942 0.000451 3.909163 0.0 0.341091 0.00084 -0.047356 -0.112046 0.000785 3.892991 0.001
117
+ C C71 1 0.21694936 0.37961155 0.16405326 1 -0.04185 0.000425 3.652241 0.0 -0.108802 0.00061 3.899493 0.001 -0.103887 0.000448 3.909125 0.0 0.341252 0.000841 -0.047364 -0.111977 0.000787 3.892948 0.001
118
+ C C72 1 0.21694936 0.12038987 0.66405256 1 -0.041912 0.000424 3.652302 0.0 -0.108837 0.00061 3.89959 0.001 -0.103923 0.000449 3.909222 0.0 0.341104 0.00084 -0.04737 -0.112044 0.000785 3.893075 0.001
119
+ C C73 1 0.78305458 0.62038970 0.83594724 1 -0.041886 0.000446 3.652208 0.0 -0.108837 0.000609 3.89954 0.001 -0.10391 0.00045 3.909156 0.0 0.34111 0.000841 -0.047391 -0.112044 0.000787 3.893013 0.001
120
+ C C74 1 0.89387177 0.94227648 0.42128357 1 0.069181 0.000124 3.75445 0.0 0.09049 0.000196 3.988442 0.0 0.089405 0.00013 4.012947 0.0 -0.033288 0.000292 -0.012916 0.091249 0.000239 3.971796 0.0
121
+ C C75 1 0.10612946 0.44227744 0.07871724 1 0.069168 6.5e-05 3.754404 0.0 0.090507 0.00019 3.988364 0.0 0.089423 0.000136 4.012865 0.0 -0.033348 0.000375 -0.01295 0.091233 0.000309 3.971654 0.0
122
+ C C76 1 0.10612946 0.05772319 0.57871794 1 0.069233 7.4e-05 3.754399 0.0 0.090534 0.000193 3.988396 0.0 0.08945 0.000136 4.0129 0.0 -0.033301 0.000292 -0.01291 0.091297 0.000239 3.971752 0.0
123
+ C C77 1 0.89387177 0.55772381 0.92128357 1 0.069192 0.000114 3.754448 0.0 0.0905 0.000192 3.988437 0.0 0.089417 0.000132 4.012938 0.0 -0.033343 0.000374 -0.012956 0.091228 0.000308 3.97174 0.0
124
+ C C78 1 0.91556643 0.05150780 0.41334132 1 -0.106245 -1.7e-05 3.757124 0.0 -0.127564 7.8e-05 4.00802 0.0 -0.130267 4.4e-05 4.030981 0.0 -0.057309 0.000177 -0.092704 -0.125594 0.000118 3.992464 0.0
125
+ C C79 1 0.08443208 0.55150843 0.08666049 1 -0.10626 4.5e-05 3.757122 0.0 -0.127603 8e-05 4.008014 0.0 -0.130297 4.2e-05 4.030977 0.0 -0.057484 0.00032 -0.092779 -0.125711 0.000231 3.992498 0.0
126
+ C C80 1 0.08443479 0.94849186 0.58666019 1 -0.106276 5.1e-05 3.757143 0.0 -0.127604 7.9e-05 4.008065 0.0 -0.13031 4.1e-05 4.031023 0.0 -0.0573 0.000177 -0.092695 -0.125634 0.000118 3.992506 0.0
127
+ C C81 1 0.91556643 0.44849203 0.91334132 1 -0.10626 -1.9e-05 3.757154 0.0 -0.127576 7.9e-05 4.008049 0.0 -0.130281 4.3e-05 4.031008 0.0 -0.057395 0.000319 -0.092793 -0.125698 0.000231 3.992526 0.0
128
+ C C82 1 0.97932038 0.89069744 0.50842445 1 -0.105042 8.3e-05 3.741614 0.0 -0.123626 0.00021 3.9868 0.0 -0.126135 0.000126 4.008653 0.0 -0.009729 0.000435 -0.088039 -0.121902 0.000295 3.972041 0.0
129
+ C C83 1 0.02067813 0.39069761 0.99157737 1 -0.105103 0.000162 3.741581 0.0 -0.12369 0.000212 3.986775 0.0 -0.1262 0.000123 4.00863 0.0 -0.009683 0.000515 -0.088111 -0.121994 0.000362 3.972012 0.0
130
+ C C84 1 0.02068084 0.10930301 0.49157707 1 -0.105122 0.000145 3.741598 0.0 -0.123698 0.00021 3.986799 0.0 -0.12621 0.000124 4.008654 0.0 -0.009745 0.000435 -0.088063 -0.121975 0.000295 3.97204 0.0
131
+ C C85 1 0.97931903 0.60930285 0.00842425 1 -0.105052 9.2e-05 3.741651 0.0 -0.123624 0.000211 3.986856 0.0 -0.126134 0.000126 4.008706 0.0 -0.009676 0.000516 -0.088102 -0.121928 0.000362 3.972087 0.0
132
+ C C86 1 0.39416974 0.10219803 0.11628421 1 0.001655 0.00169 3.753887 0.002 -0.030604 0.003152 4.021601 0.003 -0.028018 0.002491 4.040223 0.003 0.403332 0.005457 -0.00344 -0.032518 0.003833 4.009192 0.004
133
+ C C87 1 0.60583556 0.60218994 0.38371368 1 0.001824 0.001634 3.753518 0.002 -0.030379 0.003152 4.021249 0.003 -0.027797 0.002487 4.039874 0.003 0.403524 0.005453 -0.003305 -0.03232 0.003829 4.008892 0.004
134
+ C C88 1 0.60583692 0.89781114 0.88371458 1 0.001828 0.001679 3.753416 0.002 -0.030384 0.003152 4.021152 0.003 -0.027799 0.00249 4.039773 0.003 0.40306 0.005459 -0.003296 -0.0323 0.003832 4.008749 0.004
135
+ C C89 1 0.39416295 0.39781130 0.61628743 1 0.001873 0.001655 3.753489 0.002 -0.030316 0.003151 4.021204 0.003 -0.027737 0.00249 4.039834 0.003 0.40346 0.005453 -0.003281 -0.032257 0.003829 4.008847 0.004
136
+ C C90 1 0.48367770 0.14237995 0.20635631 1 -0.086671 -0.000447 3.688573 0.0 -0.126951 0.000556 3.947752 0.0 -0.125888 1.4e-05 3.966166 0.0 0.307223 0.00145 -0.007336 -0.127632 0.000994 3.935571 0.001
137
+ C C91 1 0.51632624 0.64237187 0.29364069 1 -0.086563 -0.000363 3.688603 0.0 -0.126933 0.000554 3.947767 0.0 -0.125866 1.7e-05 3.966177 0.0 0.307393 0.001451 -0.007367 -0.1276 0.000995 3.935557 0.001
138
+ C C92 1 0.51632895 0.85762762 0.79364249 1 -0.086633 -0.000435 3.688578 0.0 -0.126996 0.000555 3.947745 0.0 -0.125932 1.3e-05 3.966155 0.0 0.307402 0.00145 -0.007368 -0.127679 0.000993 3.935566 0.001
139
+ C C93 1 0.48366956 0.35762700 0.70635932 1 -0.086657 -0.000411 3.688664 0.0 -0.12702 0.000555 3.947841 0.0 -0.125955 1.4e-05 3.966252 0.0 0.307415 0.001451 -0.007391 -0.127687 0.000995 3.935633 0.001
140
+ C C94 1 0.20018537 0.10436427 0.20247198 1 0.15525 0.00368 3.672169 0.004 0.096007 0.005772 3.942437 0.005 0.109929 0.00488 3.954491 0.005 0.991553 0.008285 0.140244 0.086888 0.006784 3.933917 0.006
141
+ C C95 1 0.79981993 0.60436172 0.29752312 1 0.155454 0.003629 3.67224 0.004 0.096211 0.005772 3.942466 0.005 0.110127 0.004877 3.954529 0.005 0.991482 0.00828 0.140251 0.087096 0.00678 3.933928 0.006
142
+ C C96 1 0.79982265 0.89563856 0.79752562 1 0.155246 0.003662 3.672285 0.004 0.09601 0.005772 3.942521 0.005 0.10992 0.004879 3.954588 0.005 0.991495 0.008284 0.140186 0.086883 0.006784 3.934013 0.006
143
+ C C97 1 0.20017587 0.39563636 0.70247480 1 0.15536 0.003684 3.672239 0.004 0.096116 0.005772 3.942493 0.005 0.110026 0.00488 3.954562 0.005 0.991477 0.00828 0.140203 0.086995 0.00678 3.933962 0.006
144
+ C C98 1 0.38922143 0.17370142 0.36232981 1 -0.039309 0.000566 3.643204 0.001 -0.105715 0.000903 3.892862 0.001 -0.100662 0.000665 3.902265 0.001 0.274165 0.001284 -0.04569 -0.108933 0.001165 3.886468 0.001
145
+ C C99 1 0.61077845 0.67369730 0.13766730 1 -0.039103 0.000556 3.642956 0.001 -0.105667 0.000904 3.892643 0.001 -0.100612 0.000664 3.902046 0.001 0.273972 0.001285 -0.045626 -0.108877 0.001167 3.886224 0.001
146
+ C C100 1 0.61078252 0.82630061 0.63767000 1 -0.039248 0.000541 3.643235 0.001 -0.105733 0.000903 3.892936 0.001 -0.100676 0.000665 3.90234 0.001 0.274279 0.001284 -0.045627 -0.10895 0.001165 3.886539 0.001
147
+ C C101 1 0.38921193 0.32629445 0.86232982 1 -0.039227 0.000563 3.643471 0.001 -0.105611 0.000903 3.892911 0.001 -0.100532 0.000665 3.902317 0.001 0.276649 0.001285 -0.045559 -0.108822 0.001166 3.886491 0.001
148
+ C C102 1 0.44882645 0.08221035 0.43194012 1 0.063349 3.6e-05 3.755015 0.0 0.082919 0.000159 3.993173 0.0 0.081672 0.000101 4.017799 0.0 -0.025683 0.000331 -0.016965 0.083721 0.000244 3.976444 0.0
149
+ C C103 1 0.55117071 0.58220622 0.06805869 1 0.063256 -1.3e-05 3.755044 0.0 0.083024 0.00016 3.992984 0.0 0.081781 0.000101 4.017609 0.0 -0.025882 0.000335 -0.017002 0.083822 0.000247 3.976199 0.0
150
+ C C104 1 0.55117749 0.91779011 0.56805899 1 0.063303 -3e-06 3.755081 0.0 0.082963 0.00016 3.993161 0.0 0.081718 0.000101 4.017782 0.0 -0.025738 0.000331 -0.017013 0.083765 0.000244 3.976432 0.0
151
+ C C105 1 0.44881288 0.41778315 0.93194164 1 0.063312 6.8e-05 3.755161 0.0 0.083006 0.00016 3.993131 0.0 0.081757 0.000101 4.017746 0.0 -0.026212 0.000335 -0.016992 0.083807 0.000247 3.976345 0.0
152
+ C C106 1 0.55671075 0.10336465 0.52615923 1 -0.112405 0.000382 3.752054 0.0 -0.126975 0.000866 3.991522 0.001 -0.130188 0.000662 4.014114 0.001 -0.022369 0.001392 -0.095298 -0.124674 0.001086 3.976337 0.001
153
+ C C107 1 0.44328233 0.60335894 0.97383898 1 -0.112487 0.000438 3.752052 0.0 -0.127079 0.000865 3.991421 0.001 -0.130303 0.000662 4.014011 0.001 -0.022427 0.001412 -0.095313 -0.124776 0.001102 3.976188 0.001
154
+ C C108 1 0.44329047 0.89663660 0.47384017 1 -0.112406 0.000421 3.752126 0.0 -0.127001 0.000865 3.991531 0.001 -0.130203 0.000662 4.014129 0.001 -0.022234 0.001392 -0.095289 -0.1247 0.001086 3.976344 0.001
155
+ C C109 1 0.55670125 0.39663123 0.02616135 1 -0.112234 0.000354 3.751997 0.0 -0.126863 0.000865 3.991408 0.001 -0.130066 0.000662 4.014009 0.001 -0.02144 0.001412 -0.095225 -0.124561 0.001102 3.976172 0.001
156
+ C C110 1 0.39258997 0.97833487 0.40633274 1 -0.116084 -3.4e-05 3.77113 0.0 -0.135899 7.1e-05 4.018775 0.0 -0.138222 3.1e-05 4.041184 0.0 -0.110835 0.000219 -0.099209 -0.13421 0.000119 4.003521 0.0
157
+ C C111 1 0.60740176 0.47833029 0.09366808 1 -0.116167 3.1e-05 3.771283 0.0 -0.136062 7.1e-05 4.018891 0.0 -0.13838 3.1e-05 4.04129 0.0 -0.110644 0.000226 -0.099255 -0.134366 0.000123 4.003596 0.0
158
+ C C112 1 0.60740990 0.02166638 0.59366717 1 -0.116163 2.3e-05 3.771213 0.0 -0.136 7.1e-05 4.018811 0.0 -0.138322 3.2e-05 4.041217 0.0 -0.110944 0.000219 -0.099218 -0.134312 0.000119 4.003558 0.0
159
+ C C113 1 0.39257911 0.52165988 0.90633186 1 -0.116125 -6.2e-05 3.771166 0.0 -0.135991 7.1e-05 4.018728 0.0 -0.138309 3.1e-05 4.041138 0.0 -0.111312 0.000226 -0.099268 -0.134295 0.000123 4.00343 0.0
160
+ N N114 1 0.94985445 0.90034066 0.12172321 1 -0.363689 0.025567 3.240262 0.013 -0.297423 0.030673 3.523402 0.014 -0.317489 0.027295 3.539795 0.012 -1.240315 0.048386 -0.345694 -0.282915 0.033755 3.511683 0.016
161
+ N N115 1 0.05015085 0.40034004 0.37827960 1 -0.363702 0.025553 3.240161 0.013 -0.297473 0.030675 3.523343 0.014 -0.317541 0.027298 3.539728 0.012 -1.240385 0.048376 -0.345694 -0.283024 0.033747 3.511716 0.016
162
+ N N116 1 0.05014677 0.09966217 0.87827830 1 -0.363695 0.025565 3.240345 0.013 -0.297422 0.030672 3.523478 0.014 -0.317487 0.027296 3.539868 0.012 -1.240419 0.048387 -0.345697 -0.282911 0.033755 3.511755 0.016
163
+ N N117 1 0.94985310 0.59966121 0.62172091 1 -0.363764 0.02559 3.24032 0.013 -0.297516 0.030673 3.523496 0.014 -0.317583 0.027299 3.539885 0.012 -1.240515 0.04837 -0.345747 -0.283069 0.033747 3.511879 0.016
164
+ N N118 1 0.87616452 0.87002040 0.25910988 1 -0.065816 0.00114 3.579626 0.001 0.028175 0.002542 3.796307 0.002 0.013515 0.001927 3.822452 0.002 -1.227571 0.004942 -0.246823 0.037852 0.00318 3.778593 0.003
165
+ N N119 1 0.12383806 0.37002056 0.24089253 1 -0.065996 0.001143 3.579723 0.001 0.027976 0.002543 3.796426 0.002 0.013315 0.001924 3.822568 0.002 -1.227779 0.004948 -0.246867 0.037671 0.003185 3.778653 0.003
166
+ N N120 1 0.12383535 0.12998006 0.74089073 1 -0.065809 0.001143 3.579671 0.001 0.028186 0.002543 3.796325 0.002 0.013527 0.001925 3.82247 0.002 -1.227757 0.004943 -0.246786 0.037868 0.00318 3.778613 0.003
167
+ N N121 1 0.87616588 0.62997910 0.75910868 1 -0.065912 0.001141 3.57951 0.001 0.028084 0.002544 3.796182 0.002 0.013427 0.001923 3.822322 0.002 -1.227733 0.004948 -0.246828 0.037781 0.003185 3.778419 0.003
168
+ N N122 1 0.21749767 0.07878409 0.11499087 1 -0.360699 0.026268 3.263007 0.013 -0.292241 0.030031 3.546616 0.013 -0.312943 0.026983 3.563079 0.011 -1.24232 0.047921 -0.344295 -0.277219 0.032721 3.534743 0.015
169
+ N N123 1 0.78251035 0.57877917 0.38500321 1 -0.360994 0.026313 3.26307 0.013 -0.292515 0.030036 3.546665 0.013 -0.313219 0.026989 3.563126 0.011 -1.242446 0.04789 -0.344448 -0.277524 0.032709 3.534839 0.015
170
+ N N124 1 0.78251306 0.92122269 0.88500501 1 -0.360925 0.026289 3.263128 0.013 -0.29245 0.030035 3.546731 0.013 -0.313151 0.026989 3.563192 0.011 -1.241837 0.047914 -0.344395 -0.277426 0.032726 3.534856 0.015
171
+ N N125 1 0.21748817 0.42122207 0.61499650 1 -0.361018 0.026284 3.263174 0.013 -0.292557 0.030037 3.546789 0.013 -0.31326 0.026987 3.56325 0.011 -1.242519 0.047892 -0.34447 -0.277566 0.03271 3.534963 0.015
172
+ N N126 1 0.35808480 0.14377531 0.26024631 1 -0.069071 0.000878 3.597346 0.001 0.025494 0.001988 3.814792 0.002 0.011107 0.001514 3.840276 0.002 -1.268044 0.004023 -0.249865 0.035039 0.002442 3.797365 0.002
173
+ N N127 1 0.64191643 0.64377039 0.23975100 1 -0.069302 0.000867 3.597506 0.001 0.025305 0.001988 3.814961 0.002 0.010913 0.001515 3.840452 0.002 -1.268127 0.004023 -0.249817 0.034863 0.002442 3.7975 0.002
174
+ N N128 1 0.64191915 0.85622831 0.73975280 1 -0.069042 0.00088 3.597391 0.001 0.025561 0.001988 3.814812 0.002 0.011168 0.001514 3.84031 0.002 -1.268309 0.004024 -0.249788 0.035106 0.002442 3.797386 0.002
175
+ N N129 1 0.35807665 0.35622611 0.76024792 1 -0.069165 0.000866 3.59757 0.001 0.025394 0.001989 3.81498 0.002 0.011003 0.001514 3.840466 0.002 -1.268072 0.004023 -0.249749 0.03495 0.002442 3.797521 0.002
176
+ Cl Cl130 1 0.77054944 0.13630783 0.02399722 1 -0.640205 0.043571 0.785049 0.029 -0.585744 0.057654 1.037035 0.034 -0.603603 0.048953 1.016374 0.028 -0.761304 0.083643 -0.333429 -0.570667 0.066064 1.051157 0.04
177
+ Cl Cl131 1 0.22945722 0.63630766 0.47600298 1 -0.640222 0.043571 0.785037 0.029 -0.58575 0.057654 1.037009 0.034 -0.603612 0.048952 1.016347 0.028 -0.761292 0.083652 -0.333413 -0.570653 0.066072 1.05111 0.04
178
+ Cl Cl132 1 0.22945722 0.86369183 0.97600368 1 -0.640216 0.04357 0.785038 0.029 -0.585746 0.057655 1.037019 0.034 -0.603607 0.048952 1.016368 0.028 -0.761316 0.083646 -0.333426 -0.570659 0.066063 1.051123 0.04
179
+ Cl Cl133 1 0.77054130 0.36369359 0.52399603 1 -0.640225 0.043571 0.785023 0.029 -0.585748 0.057654 1.036997 0.034 -0.603614 0.048953 1.016341 0.028 -0.761286 0.083651 -0.333426 -0.570639 0.066072 1.051075 0.04
qmof_database/relaxed_structures/qmof-89eb540.cif ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH14C16(N3O)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.93151441
5
+ _cell_length_b 12.15269463
6
+ _cell_length_c 16.61475450
7
+ _cell_angle_alpha 89.99974535
8
+ _cell_angle_beta 97.42294624
9
+ _cell_angle_gamma 89.99972407
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH14C16(N3O)4
12
+ _chemical_formula_sum 'Cd2 H28 C32 N24 O8'
13
+ _cell_volume 987.39717319
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 0.00000170 0.99999906 0.99999926 1 0 1.176165 0 1.664867 0 0 0.983459 0 2.119212 0 0 1.039857 0 2.065432 0 0 0.786968 0.943005 0 2.156032 0
49
+ Cd Cd1 1 0.49999788 0.49999904 0.50000005 1 0 1.176104 0 1.664906 0 0 0.983383 0 2.119267 0 0 1.039787 0 2.065486 0 0 0.786973 0.94293 0 2.15609 0
50
+ H H2 1 0.32098554 0.74709686 0.43816304 1 0 0.102462 0 0.932852 0 0 0.106434 0 1.000219 0 0 0.109217 0 0.998383 0 0 0.125189 0.104453 0 1.00159 0
51
+ H H3 1 0.17901307 0.24709792 0.06183684 1 0 0.102479 0 0.932775 0 0 0.106458 0 1.00016 0 0 0.109242 0 0.998321 0 0 0.125183 0.104469 0 1.001535 0
52
+ H H4 1 0.67900609 0.25290451 0.56183991 1 0 0.10242 0 0.932972 0 0 0.106368 0 1.000356 0 0 0.109149 0 0.99852 0 0 0.125177 0.104386 0 1.001727 0
53
+ H H5 1 0.82098883 0.75290098 0.93816230 1 0 0.102496 0 0.932863 0 0 0.106475 0 1.000238 0 0 0.109256 0 0.998402 0 0 0.125208 0.104487 0 1.001611 0
54
+ H H6 1 0.98993821 0.13479206 0.31337029 1 0 0.089718 0 0.935622 0 0 0.096633 0 0.998662 0 0 0.099169 0 0.997653 0 0 0.119317 0.094765 0 0.999539 0
55
+ H H7 1 0.51007230 0.63478820 0.18663511 1 0 0.089783 0 0.935744 0 0 0.096694 0 0.99877 0 0 0.09923 0 0.99776 0 0 0.11931 0.094822 0 0.999653 0
56
+ H H8 1 0.01006164 0.86520520 0.68662877 1 0 0.089731 0 0.93554 0 0 0.096636 0 0.998603 0 0 0.099173 0 0.997594 0 0 0.119318 0.094749 0 0.999499 0
57
+ H H9 1 0.48994184 0.36520906 0.81336752 1 0 0.08977 0 0.935661 0 0 0.096669 0 0.998703 0 0 0.099206 0 0.997693 0 0 0.119332 0.094787 0 0.999596 0
58
+ H H10 1 0.47109591 0.89872324 0.14317012 1 0 0.111287 0 0.974725 0 0 0.11541 0 1.041366 0 0 0.119424 0 1.038024 0 0 0.121293 0.112403 0 1.043901 0
59
+ H H11 1 0.02890269 0.39872363 0.35682987 1 0 0.111276 0 0.974767 0 0 0.115412 0 1.0414 0 0 0.119422 0 1.038063 0 0 0.121292 0.112439 0 1.043895 0
60
+ H H12 1 0.52890802 0.10127566 0.85683030 1 0 0.11132 0 0.974674 0 0 0.115442 0 1.04131 0 0 0.119451 0 1.037974 0 0 0.12131 0.112436 0 1.043845 0
61
+ H H13 1 0.97109717 0.60127939 0.64316858 1 0 0.111286 0 0.974691 0 0 0.115419 0 1.041333 0 0 0.119428 0 1.037997 0 0 0.121304 0.112447 0 1.043825 0
62
+ H H14 1 0.85528940 0.12576502 0.16224391 1 0 0.086354 0 0.979857 0 0 0.087753 0 1.053068 0 0 0.090137 0 1.052573 0 0 0.115262 0.085997 0 1.053581 0
63
+ H H15 1 0.64470896 0.62576327 0.33776104 1 0 0.086378 0 0.97984 0 0 0.087741 0 1.053119 0 0 0.090123 0 1.052625 0 0 0.115219 0.08598 0 1.053636 0
64
+ H H16 1 0.14471045 0.87423141 0.83775515 1 0 0.086355 0 0.979866 0 0 0.087743 0 1.053088 0 0 0.090128 0 1.052588 0 0 0.115244 0.085986 0 1.0536 0
65
+ H H17 1 0.35529290 0.37423728 0.66224171 1 0 0.086371 0 0.979863 0 0 0.08776 0 1.053098 0 0 0.090144 0 1.052601 0 0 0.115251 0.086002 0 1.053613 0
66
+ H H18 1 0.28036209 0.93309416 0.49814095 1 0 0.124374 0 0.945534 0 0 0.139753 0 1.017105 0 0 0.141908 0 1.015737 0 0 0.097317 0.138216 0 1.018068 0
67
+ H H19 1 0.21963604 0.43309468 0.00185891 1 0 0.124363 0 0.945521 0 0 0.139737 0 1.017105 0 0 0.141894 0 1.01573 0 0 0.097314 0.138202 0 1.018068 0
68
+ H H20 1 0.71963980 0.06690640 0.50185879 1 0 0.124389 0 0.945512 0 0 0.139744 0 1.017124 0 0 0.14191 0 1.015726 0 0 0.097318 0.138208 0 1.018085 0
69
+ H H21 1 0.78035971 0.56690588 0.99814179 1 0 0.124389 0 0.945531 0 0 0.139759 0 1.017126 0 0 0.141919 0 1.015743 0 0 0.097322 0.138222 0 1.01809 0
70
+ H H22 1 0.31015137 0.82895485 0.57381080 1 0 0.126547 0 0.931736 0 0 0.146958 0 0.991564 0 0 0.149131 0 0.990247 0 0 0.0978 0.145339 0 0.992589 0
71
+ H H23 1 0.18984644 0.32895615 0.92618900 1 0 0.126534 0 0.931659 0 0 0.146929 0 0.991508 0 0 0.149101 0 0.990192 0 0 0.097803 0.145311 0 0.992535 0
72
+ H H24 1 0.68984847 0.17104570 0.42618946 1 0 0.126568 0 0.931713 0 0 0.146982 0 0.991532 0 0 0.149153 0 0.990216 0 0 0.097826 0.14536 0 0.992559 0
73
+ H H25 1 0.81015749 0.67104358 0.07381142 1 0 0.12653 0 0.931675 0 0 0.146928 0 0.991522 0 0 0.1491 0 0.990206 0 0 0.097801 0.145309 0 0.992548 0
74
+ H H26 1 0.98458203 0.89067723 0.54128187 1 0 0.115697 0 0.946905 0 0 0.134664 0 1.01072 0 0 0.136177 0 1.010445 0 0 0.095041 0.133559 0 1.010932 0
75
+ H H27 1 0.51541512 0.39067702 0.95871877 1 0 0.115636 0 0.946997 0 0 0.134642 0 1.010759 0 0 0.136157 0 1.010482 0 0 0.095026 0.13354 0 1.010972 0
76
+ H H28 1 0.01541778 0.10932826 0.45872140 1 0 0.115682 0 0.946936 0 0 0.134652 0 1.010737 0 0 0.136164 0 1.010465 0 0 0.095063 0.133547 0 1.010951 0
77
+ H H29 1 0.48458268 0.60932270 0.04128081 1 0 0.115659 0 0.946956 0 0 0.134644 0 1.01074 0 0 0.136159 0 1.010465 0 0 0.095029 0.133541 0 1.010953 0
78
+ C C30 1 0.99149826 0.67101169 0.49140159 1 0 0.663686 0 3.855061 0 0 0.612029 0 4.154982 0 0 0.64561 0 4.148759 0 0 0.217084 0.589143 0 4.158348 0
79
+ C C31 1 0.50852405 0.17101505 0.00860114 1 0 0.663806 0 3.854891 0 0 0.612251 0 4.154686 0 0 0.645834 0 4.148462 0 0 0.217148 0.58936 0 4.158066 0
80
+ C C32 1 0.00850156 0.32898804 0.50860108 1 0 0.663798 0 3.855008 0 0 0.612238 0 4.15474 0 0 0.645817 0 4.148514 0 0 0.217163 0.589356 0 4.15811 0
81
+ C C33 1 0.49147580 0.82898386 0.99139732 1 0 0.663879 0 3.854757 0 0 0.61233 0 4.154525 0 0 0.64591 0 4.148301 0 0 0.217182 0.58944 0 4.157903 0
82
+ C C34 1 0.43198445 0.95374116 0.26601610 1 0 0.115432 0 3.792074 0 0 0.122468 0 4.03837 0 0 0.123067 0 4.058992 0 0 0.129069 0.121734 0 4.024664 0
83
+ C C35 1 0.06801954 0.45373892 0.23398272 1 0 0.115348 0 3.792257 0 0 0.122389 0 4.038548 0 0 0.122988 0 4.059172 0 0 0.129067 0.121654 0 4.024854 0
84
+ C C36 1 0.56801336 0.04625857 0.73398288 1 0 0.115413 0 3.792111 0 0 0.122453 0 4.03836 0 0 0.123049 0 4.058981 0 0 0.129072 0.121716 0 4.024656 0
85
+ C C37 1 0.93198441 0.54626163 0.76601530 1 0 0.115285 0 3.792134 0 0 0.122333 0 4.038436 0 0 0.122934 0 4.059058 0 0 0.129052 0.1216 0 4.024743 0
86
+ C C38 1 0.12601697 0.77278430 0.45743202 1 0 -0.023485 0 3.605013 0 0 -0.038891 0 3.849833 0 0 -0.040602 0 3.860632 0 0 0.02282 -0.037731 0 3.842503 0
87
+ C C39 1 0.37398334 0.27278263 0.04256724 1 0 -0.023545 0 3.605138 0 0 -0.039026 0 3.85002 0 0 -0.040742 0 3.860826 0 0 0.022835 -0.037846 0 3.84269 0
88
+ C C40 1 0.87396856 0.22722118 0.54256828 1 0 -0.023448 0 3.605243 0 0 -0.038799 0 3.849915 0 0 -0.040505 0 3.860716 0 0 0.02281 -0.03764 0 3.842583 0
89
+ C C41 1 0.62601651 0.72721874 0.95743182 1 0 -0.023539 0 3.605118 0 0 -0.03902 0 3.850004 0 0 -0.040731 0 3.860807 0 0 0.022791 -0.037843 0 3.842674 0
90
+ C C42 1 0.09818077 0.08033681 0.27614181 1 0 0.076462 0 3.704664 0 0 0.052661 0 3.97217 0 0 0.053165 0 3.989064 0 0 0.054716 0.052209 0 3.960847 0
91
+ C C43 1 0.40183441 0.58033524 0.22385986 1 0 0.07617 0 3.704841 0 0 0.052394 0 3.972331 0 0 0.0529 0 3.989223 0 0 0.054561 0.051938 0 3.961018 0
92
+ C C44 1 0.90182522 0.91966210 0.72385688 1 0 0.076417 0 3.704523 0 0 0.052612 0 3.972047 0 0 0.053116 0 3.98894 0 0 0.054657 0.052176 0 3.960729 0
93
+ C C45 1 0.59817976 0.41966119 0.77613916 1 0 0.0763 0 3.704721 0 0 0.052554 0 3.972186 0 0 0.053059 0 3.989079 0 0 0.054607 0.052111 0 3.960873 0
94
+ C C46 1 0.65799014 0.88518649 0.30309602 1 0 0.203188 0 3.80614 0 0 0.182182 0 4.087082 0 0 0.187935 0 4.105148 0 0 0.218671 0.178307 0 4.075022 0
95
+ C C47 1 0.84201086 0.38518970 0.19690578 1 0 0.203162 0 3.806273 0 0 0.182184 0 4.08717 0 0 0.187935 0 4.105242 0 0 0.218661 0.178309 0 4.075111 0
96
+ C C48 1 0.34200562 0.11481077 0.69690288 1 0 0.203117 0 3.806203 0 0 0.182177 0 4.087067 0 0 0.18794 0 4.10512 0 0 0.218651 0.178304 0 4.075006 0
97
+ C C49 1 0.15799308 0.61481250 0.80309403 1 0 0.203152 0 3.80628 0 0 0.182183 0 4.08716 0 0 0.18793 0 4.105238 0 0 0.218664 0.178307 0 4.075103 0
98
+ C C50 1 0.35894518 0.94965927 0.18151906 1 0 0.067681 0 3.617901 0 0 0.029607 0 3.865802 0 0 0.033169 0 3.88163 0 0 0.059627 0.027322 0 3.8552 0
99
+ C C51 1 0.14104656 0.44965555 0.31848410 1 0 0.067669 0 3.617694 0 0 0.029522 0 3.865666 0 0 0.033088 0 3.881496 0 0 0.05955 0.027209 0 3.855057 0
100
+ C C52 1 0.64105672 0.05033882 0.81847947 1 0 0.067667 0 3.617948 0 0 0.02961 0 3.865814 0 0 0.033176 0 3.881645 0 0 0.059612 0.027326 0 3.855212 0
101
+ C C53 1 0.85894919 0.55034418 0.68151540 1 0 0.067751 0 3.617732 0 0 0.029615 0 3.865687 0 0 0.033184 0 3.881516 0 0 0.059602 0.027306 0 3.855071 0
102
+ C C54 1 0.02169137 0.07617592 0.19230632 1 0 0.07978 0 3.680831 0 0 0.042779 0 3.948895 0 0 0.046651 0 3.967012 0 0 0.047304 0.039782 0 3.937411 0
103
+ C C55 1 0.47830951 0.57617288 0.30769962 1 0 0.079856 0 3.681009 0 0 0.042828 0 3.949126 0 0 0.046703 0 3.967241 0 0 0.047482 0.039861 0 3.937583 0
104
+ C C56 1 0.97830848 0.92382217 0.80769274 1 0 0.079759 0 3.680931 0 0 0.042787 0 3.948971 0 0 0.04666 0 3.967087 0 0 0.047342 0.03979 0 3.93748 0
105
+ C C57 1 0.52169644 0.42382521 0.69230328 1 0 0.07978 0 3.681091 0 0 0.042744 0 3.949174 0 0 0.046617 0 3.967292 0 0 0.047398 0.039765 0 3.937654 0
106
+ C C58 1 0.17688363 0.86253535 0.52168858 1 0 -0.314872 0 3.662387 0 0 -0.402091 0 3.909029 0 0 -0.403672 0 3.916613 0 0 -0.237243 -0.400705 0 3.903766 0
107
+ C C59 1 0.32311371 0.36253525 0.97831169 1 0 -0.314769 0 3.662373 0 0 -0.401985 0 3.908991 0 0 -0.403565 0 3.916577 0 0 -0.23723 -0.40061 0 3.903734 0
108
+ C C60 1 0.82311006 0.13746850 0.47831325 1 0 -0.314914 0 3.662432 0 0 -0.402138 0 3.90906 0 0 -0.403713 0 3.916641 0 0 -0.2373 -0.400754 0 3.903801 0
109
+ C C61 1 0.67688613 0.63746531 0.02168797 1 0 -0.314819 0 3.662346 0 0 -0.402032 0 3.908983 0 0 -0.40361 0 3.916567 0 0 -0.237243 -0.400656 0 3.903726 0
110
+ N N62 1 0.15354492 0.01098463 0.14496263 1 0 -0.278699 0 3.209573 0 0 -0.208874 0 3.480132 0 0 -0.224294 0 3.497038 0 0 -0.303342 -0.1981 0 3.468382 0
111
+ N N63 1 0.34646097 0.51098403 0.35504010 1 0 -0.278613 0 3.209565 0 0 -0.208713 0 3.480105 0 0 -0.224134 0 3.497013 0 0 -0.303321 -0.197943 0 3.468367 0
112
+ N N64 1 0.84645901 0.98901345 0.85503719 1 0 -0.2787 0 3.209588 0 0 -0.208887 0 3.480119 0 0 -0.224308 0 3.497025 0 0 -0.303373 -0.198113 0 3.468369 0
113
+ N N65 1 0.65354093 0.48901488 0.64495964 1 0 -0.278609 0 3.209519 0 0 -0.208729 0 3.480067 0 0 -0.224149 0 3.496973 0 0 -0.303325 -0.197955 0 3.468325 0
114
+ N N66 1 0.30207761 0.01955327 0.31377147 1 0 -0.259975 0 3.004082 0 0 -0.238099 0 3.266103 0 0 -0.243564 0 3.280702 0 0 -0.289825 -0.234135 0 3.256254 0
115
+ N N67 1 0.19792408 0.51954904 0.18623107 1 0 -0.259813 0 3.004251 0 0 -0.237922 0 3.266244 0 0 -0.243388 0 3.280846 0 0 -0.289733 -0.233961 0 3.2564 0
116
+ N N68 1 0.69792225 0.98044564 0.68622698 1 0 -0.259925 0 3.003895 0 0 -0.238067 0 3.265929 0 0 -0.243532 0 3.28053 0 0 -0.289755 -0.234101 0 3.256073 0
117
+ N N69 1 0.80209007 0.48045069 0.81377096 1 0 -0.259877 0 3.003879 0 0 -0.238022 0 3.265873 0 0 -0.243487 0 3.280472 0 0 -0.289775 -0.234059 0 3.256024 0
118
+ N N70 1 0.95900785 0.81210997 0.38404693 1 0 0.20782 0 3.51409 0 0 0.253352 0 3.795047 0 0 0.249976 0 3.815597 0 0 0.001657 0.255331 0 3.781415 0
119
+ N N71 1 0.54099007 0.31210933 0.11595198 1 0 0.207709 0 3.514099 0 0 0.253256 0 3.795074 0 0 0.249881 0 3.815626 0 0 0.001596 0.255226 0 3.781451 0
120
+ N N72 1 0.04098584 0.18789222 0.61595429 1 0 0.207638 0 3.514076 0 0 0.253171 0 3.795029 0 0 0.249793 0 3.815583 0 0 0.001648 0.255151 0 3.781399 0
121
+ N N73 1 0.45901182 0.68789040 0.88404716 1 0 0.207628 0 3.514126 0 0 0.253169 0 3.795108 0 0 0.249793 0 3.815659 0 0 0.001575 0.255141 0 3.781482 0
122
+ N N74 1 0.75438001 0.88296936 0.38252838 1 0 -0.237746 0 2.792133 0 0 -0.227013 0 3.060784 0 0 -0.231973 0 3.073392 0 0 -0.170216 -0.223647 0 3.052468 0
123
+ N N75 1 0.74561695 0.38297077 0.11747087 1 0 -0.23766 0 2.791971 0 0 -0.226939 0 3.060623 0 0 -0.231899 0 3.073233 0 0 -0.170194 -0.223572 0 3.05231 0
124
+ N N76 1 0.24561166 0.11703119 0.61747036 1 0 -0.237588 0 2.791985 0 0 -0.226918 0 3.06066 0 0 -0.231881 0 3.073267 0 0 -0.170205 -0.223553 0 3.052344 0
125
+ N N77 1 0.25438290 0.61703060 0.88252879 1 0 -0.237597 0 2.792043 0 0 -0.226883 0 3.060696 0 0 -0.231841 0 3.073306 0 0 -0.170179 -0.223517 0 3.052383 0
126
+ N N78 1 0.80087775 0.81650706 0.25896996 1 0 -0.254588 0 2.942899 0 0 -0.239666 0 3.2345 0 0 -0.246313 0 3.245608 0 0 -0.194441 -0.235071 0 3.22689 0
127
+ N N79 1 0.69912011 0.31650864 0.24103014 1 0 -0.254607 0 2.942944 0 0 -0.239688 0 3.23454 0 0 -0.246334 0 3.24565 0 0 -0.194407 -0.235093 0 3.226929 0
128
+ N N80 1 0.19912617 0.18349267 0.74103167 1 0 -0.254503 0 2.942797 0 0 -0.239587 0 3.234368 0 0 -0.246238 0 3.245476 0 0 -0.194355 -0.234992 0 3.226755 0
129
+ N N81 1 0.30087974 0.68349273 0.75896892 1 0 -0.254609 0 2.942913 0 0 -0.239694 0 3.23451 0 0 -0.24634 0 3.245621 0 0 -0.194419 -0.235098 0 3.226897 0
130
+ N N82 1 0.99084102 0.77033753 0.31100182 1 0 -0.111382 0 2.860842 0 0 -0.112182 0 3.15714 0 0 -0.109424 0 3.167672 0 0 -0.076392 -0.113678 0 3.149991 0
131
+ N N83 1 0.50915745 0.27033815 0.18899905 1 0 -0.111304 0 2.860764 0 0 -0.112105 0 3.157062 0 0 -0.109347 0 3.167595 0 0 -0.076367 -0.113596 0 3.14991 0
132
+ N N84 1 0.00915675 0.22966384 0.68900076 1 0 -0.111374 0 2.860878 0 0 -0.112182 0 3.15718 0 0 -0.109424 0 3.167716 0 0 -0.076435 -0.113676 0 3.15003 0
133
+ N N85 1 0.49084853 0.72966158 0.81100025 1 0 -0.111284 0 2.860735 0 0 -0.112083 0 3.157034 0 0 -0.109324 0 3.167564 0 0 -0.076348 -0.113574 0 3.149881 0
134
+ O O86 1 0.14916184 0.60705125 0.53545764 1 0 -0.646424 0 2.067729 0 0 -0.584878 0 2.331918 0 0 -0.613206 0 2.319905 0 0 -0.328656 -0.56465 0 2.339264 0
135
+ O O87 1 0.35083084 0.10704954 0.96453726 1 0 -0.646541 0 2.067133 0 0 -0.585061 0 2.331334 0 0 -0.6134 0 2.319322 0 0 -0.328718 -0.564799 0 2.338628 0
136
+ O O88 1 0.85083598 0.39295012 0.46453893 1 0 -0.646495 0 2.067532 0 0 -0.585015 0 2.331727 0 0 -0.61335 0 2.319717 0 0 -0.328681 -0.564765 0 2.339023 0
137
+ O O89 1 0.64916901 0.89295019 0.03546179 1 0 -0.646559 0 2.067083 0 0 -0.585061 0 2.331253 0 0 -0.6134 0 2.319243 0 0 -0.328701 -0.564801 0 2.338546 0
138
+ O O90 1 0.73405509 0.66112118 0.47581607 1 0 -0.631395 0 2.028159 0 0 -0.562691 0 2.276107 0 0 -0.591593 0 2.266266 0 0 -0.315567 -0.542343 0 2.282095 0
139
+ O O91 1 0.76593262 0.16112147 0.02418233 1 0 -0.631388 0 2.028517 0 0 -0.562721 0 2.276459 0 0 -0.591608 0 2.266595 0 0 -0.315556 -0.542379 0 2.282455 0
140
+ O O92 1 0.26593247 0.33887773 0.52418492 1 0 -0.631393 0 2.028214 0 0 -0.562741 0 2.276124 0 0 -0.59165 0 2.266309 0 0 -0.315594 -0.542397 0 2.282113 0
141
+ O O93 1 0.23406723 0.83887826 0.97581733 1 0 -0.631435 0 2.028513 0 0 -0.562757 0 2.276413 0 0 -0.591651 0 2.26657 0 0 -0.315588 -0.542415 0 2.282408 0
qmof_database/relaxed_structures/qmof-8df56c1.cif ADDED
@@ -0,0 +1,147 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH18C20N4O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.92648540
5
+ _cell_length_b 11.26400749
6
+ _cell_length_c 15.31094495
7
+ _cell_angle_alpha 107.10762364
8
+ _cell_angle_beta 96.34194785
9
+ _cell_angle_gamma 109.43598038
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH18C20N4O7
12
+ _chemical_formula_sum 'Cd2 H36 C40 N8 O14'
13
+ _cell_volume 1198.71065827
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 0.74390860 0.59120788 0.15484615 1 0 1.12593 0 1.612864 0 0 0.93038 0 2.048251 0 0 0.98941 0 1.997686 0 0 0.775595 0.888632 0 2.082605 0
49
+ Cd Cd1 1 0.25609197 0.40878755 0.84515757 1 0 1.125996 0 1.612871 0 0 0.930452 0 2.048268 0 0 0.989484 0 1.997702 0 0 0.775611 0.888707 0 2.082625 0
50
+ H H2 1 0.41029731 0.76240719 0.69823744 1 0 0.364412 0 0.92434 0 0 0.333473 0 1.008524 0 0 0.344646 0 0.996348 0 0 0.299249 0.32563 0 1.016842 0
51
+ H H3 1 0.58971023 0.23758454 0.30175177 1 0 0.364242 0 0.924608 0 0 0.333414 0 1.008644 0 0 0.344586 0 0.996468 0 0 0.299254 0.325572 0 1.016963 0
52
+ H H4 1 0.92466840 0.31954290 0.67772257 1 0 0.362887 0 0.923929 0 0 0.333589 0 1.004771 0 0 0.345097 0 0.992445 0 0 0.303254 0.325452 0 1.01331 0
53
+ H H5 1 0.07534896 0.68048803 0.32227836 1 0 0.362595 0 0.924474 0 0 0.333389 0 1.005137 0 0 0.344888 0 0.992846 0 0 0.303154 0.325251 0 1.013676 0
54
+ H H6 1 0.67424893 0.27414257 0.10885545 1 0 0.076797 0 0.947523 0 0 0.082614 0 1.015438 0 0 0.085746 0 1.012026 0 0 0.113025 0.080252 0 1.018043 0
55
+ H H7 1 0.32576817 0.72584714 0.89114528 1 0 0.076999 0 0.947521 0 0 0.082784 0 1.01545 0 0 0.085918 0 1.012035 0 0 0.11306 0.080422 0 1.018054 0
56
+ H H8 1 0.56112669 0.06739915 0.96534402 1 0 0.105642 0 0.96055 0 0 0.114515 0 1.024698 0 0 0.117606 0 1.023749 0 0 0.108081 0.112293 0 1.02548 0
57
+ H H9 1 0.43889993 0.93259333 0.03465076 1 0 0.105673 0 0.960478 0 0 0.114522 0 1.024647 0 0 0.117604 0 1.023725 0 0 0.108049 0.112305 0 1.025426 0
58
+ H H10 1 0.71381426 0.32521930 0.80342715 1 0 0.115596 0 0.948058 0 0 0.125805 0 1.006571 0 0 0.129439 0 1.005297 0 0 0.110015 0.123119 0 1.007792 0
59
+ H H11 1 0.28620309 0.67476529 0.19657007 1 0 0.115681 0 0.947899 0 0 0.12588 0 1.006428 0 0 0.129512 0 1.005159 0 0 0.110087 0.123195 0 1.007648 0
60
+ H H12 1 0.82086627 0.52121781 0.95241773 1 0 0.080435 0 0.945356 0 0 0.090686 0 1.003835 0 0 0.09287 0 1.002311 0 0 0.115634 0.08908 0 1.004934 0
61
+ H H13 1 0.17913706 0.47877427 0.04757841 1 0 0.080368 0 0.945484 0 0 0.090655 0 1.003897 0 0 0.09284 0 1.002371 0 0 0.115604 0.08905 0 1.004996 0
62
+ H H14 1 0.56125460 0.08952730 0.71850529 1 0 0.088684 0 0.948037 0 0 0.095363 0 1.020011 0 0 0.098502 0 1.017372 0 0 0.114983 0.093021 0 1.022073 0
63
+ H H15 1 0.43873408 0.91046662 0.28149395 1 0 0.088697 0 0.948147 0 0 0.095366 0 1.020096 0 0 0.098503 0 1.017456 0 0 0.115008 0.093026 0 1.022152 0
64
+ H H16 1 0.91644411 0.90970464 0.26677290 1 0 0.091154 0 0.945453 0 0 0.101577 0 1.001635 0 0 0.10445 0 0.999303 0 0 0.117911 0.099418 0 1.00346 0
65
+ H H17 1 0.08355484 0.09030555 0.73323202 1 0 0.091327 0 0.945471 0 0 0.101759 0 1.001635 0 0 0.104633 0 0.999302 0 0 0.118018 0.099597 0 1.00346 0
66
+ H H18 1 0.92447207 0.08382170 0.41570627 1 0 0.117104 0 0.932276 0 0 0.125957 0 0.989982 0 0 0.130022 0 0.988214 0 0 0.113374 0.123094 0 0.991296 0
67
+ H H19 1 0.07551272 0.91618175 0.58428978 1 0 0.117104 0 0.932173 0 0 0.125974 0 0.989854 0 0 0.130039 0 0.988091 0 0 0.113374 0.123111 0 0.991166 0
68
+ H H20 1 0.50473046 0.76771141 0.46595325 1 0 0.111511 0 0.944811 0 0 0.122589 0 1.002128 0 0 0.125769 0 1.001565 0 0 0.108967 0.120268 0 1.00274 0
69
+ H H21 1 0.49526598 0.23230983 0.53405672 1 0 0.111586 0 0.944712 0 0 0.122615 0 1.00209 0 0 0.125797 0 1.001532 0 0 0.109039 0.120296 0 1.002701 0
70
+ H H22 1 0.50848654 0.60856722 0.31310246 1 0 0.084387 0 0.941049 0 0 0.095709 0 1.000284 0 0 0.098096 0 0.997885 0 0 0.11574 0.093861 0 1.002148 0
71
+ H H23 1 0.49151575 0.39144851 0.68691157 1 0 0.084245 0 0.941098 0 0 0.095595 0 1.000302 0 0 0.097982 0 0.997903 0 0 0.115689 0.093741 0 1.002176 0
72
+ H H24 1 0.62726118 0.99234105 0.58616903 1 0 0.092262 0 0.935982 0 0 0.100593 0 1.003786 0 0 0.104451 0 0.999793 0 0 0.11685 0.097751 0 1.006758 0
73
+ H H25 1 0.37270949 0.00767799 0.41383001 1 0 0.092247 0 0.936241 0 0 0.100558 0 1.004059 0 0 0.104415 0 1.000064 0 0 0.116864 0.097713 0 1.007026 0
74
+ H H26 1 0.16915808 0.98924874 0.14186121 1 0 0.099466 0 0.979029 0 0 0.105214 0 1.045929 0 0 0.108577 0 1.044035 0 0 0.101303 0.102733 0 1.047473 0
75
+ H H27 1 0.83084689 0.01073334 0.85813131 1 0 0.099471 0 0.978923 0 0 0.105196 0 1.045858 0 0 0.108555 0 1.043971 0 0 0.101282 0.102715 0 1.047401 0
76
+ H H28 1 0.69460484 0.82066258 0.91216129 1 0 0.089715 0 0.972309 0 0 0.09886 0 1.038545 0 0 0.102147 0 1.036168 0 0 0.101407 0.096467 0 1.040296 0
77
+ H H29 1 0.30540391 0.17931810 0.08783913 1 0 0.089873 0 0.972148 0 0 0.098925 0 1.038467 0 0 0.102214 0 1.036089 0 0 0.101432 0.096535 0 1.040213 0
78
+ H H30 1 0.66053201 0.43029630 0.45976301 1 0 0.096915 0 0.939794 0 0 0.108163 0 0.995999 0 0 0.111697 0 0.994033 0 0 0.105433 0.105573 0 0.997546 0
79
+ H H31 1 0.33946663 0.56969189 0.54023534 1 0 0.096904 0 0.939767 0 0 0.108166 0 0.995964 0 0 0.111674 0 0.994029 0 0 0.105424 0.105575 0 0.997511 0
80
+ H H32 1 0.17852034 0.53628941 0.37987643 1 0 0.096707 0 0.944204 0 0 0.109111 0 1.000658 0 0 0.112344 0 0.998823 0 0 0.106369 0.106689 0 1.002171 0
81
+ H H33 1 0.82147459 0.46370649 0.62012104 1 0 0.09674 0 0.9442 0 0 0.109143 0 1.000643 0 0 0.112378 0 0.998806 0 0 0.106375 0.106722 0 1.002159 0
82
+ H H34 1 0.50266217 0.40042453 0.19574253 1 0 0.412025 0 0.894032 0 0 0.379468 0 0.960909 0 0 0.390982 0 0.944075 0 0 0.284094 0.371343 0 0.972763 0
83
+ H H35 1 0.49736141 0.59958924 0.80426432 1 0 0.412095 0 0.893933 0 0 0.379528 0 0.960833 0 0 0.39105 0 0.943985 0 0 0.284069 0.371401 0 0.972691 0
84
+ H H36 1 0.39700172 0.38467383 0.09249448 1 0 0.421567 0 0.890035 0 0 0.388289 0 0.958597 0 0 0.399848 0 0.942009 0 0 0.282326 0.380145 0 0.970244 0
85
+ H H37 1 0.60300696 0.61532293 0.90751208 1 0 0.421592 0 0.890021 0 0 0.388338 0 0.958559 0 0 0.399898 0 0.941967 0 0 0.282325 0.380194 0 0.970205 0
86
+ C C38 1 0.68111328 0.28127932 0.03966547 1 0 0.127493 0 3.724291 0 0 0.097246 0 3.979887 0 0 0.105242 0 3.99672 0 0 0.039781 0.091934 0 3.968541 0
87
+ C C39 1 0.31887785 0.71870842 0.96032828 1 0 0.127125 0 3.724521 0 0 0.096907 0 3.980044 0 0 0.104896 0 3.996885 0 0 0.039712 0.091599 0 3.968696 0
88
+ C C40 1 0.61762763 0.16643146 0.95988784 1 0 -0.140684 0 3.685826 0 0 -0.163048 0 3.936215 0 0 -0.170276 0 3.956867 0 0 -0.077757 -0.158375 0 3.922393 0
89
+ C C41 1 0.38237599 0.83355546 0.04010413 1 0 -0.140535 0 3.685789 0 0 -0.162888 0 3.936131 0 0 -0.170114 0 3.956777 0 0 -0.077654 -0.158212 0 3.922294 0
90
+ C C42 1 0.62349977 0.17915306 0.87155315 1 0 0.122971 0 3.774529 0 0 0.137182 0 4.013595 0 0 0.142429 0 4.032494 0 0 0.017402 0.133745 0 4.000674 0
91
+ C C43 1 0.37648556 0.82083374 0.12844324 1 0 0.12287 0 3.774599 0 0 0.13709 0 4.013638 0 0 0.142331 0 4.032548 0 0 0.017341 0.133655 0 4.000717 0
92
+ C C44 1 0.70158120 0.30967848 0.86966155 1 0 -0.136721 0 3.670099 0 0 -0.159283 0 3.923754 0 0 -0.165989 0 3.941825 0 0 -0.078514 -0.155113 0 3.911873 0
93
+ C C45 1 0.29841087 0.69032091 0.13032977 1 0 -0.136845 0 3.670043 0 0 -0.159425 0 3.923737 0 0 -0.166132 0 3.941809 0 0 -0.078594 -0.155255 0 3.911854 0
94
+ C C46 1 0.76259652 0.41922578 0.95268448 1 0 0.137329 0 3.719043 0 0 0.105484 0 3.978073 0 0 0.113522 0 3.995456 0 0 0.040782 0.100212 0 3.966167 0
95
+ C C47 1 0.23739394 0.58075798 0.04730850 1 0 0.137397 0 3.719053 0 0 0.105535 0 3.978096 0 0 0.113577 0 3.995473 0 0 0.040772 0.10026 0 3.966195 0
96
+ C C48 1 0.55597935 0.06634248 0.78299865 1 0 0.024121 0 3.680762 0 0 -0.020085 0 3.959733 0 0 -0.014307 0 3.968467 0 0 0.040572 -0.023647 0 3.953797 0
97
+ C C49 1 0.44400514 0.93364856 0.21700301 1 0 0.024272 0 3.680659 0 0 -0.019865 0 3.959509 0 0 -0.014083 0 3.968248 0 0 0.040687 -0.023426 0 3.95357 0
98
+ C C50 1 0.82657372 0.88368322 0.31294858 1 0 0.127075 0 3.716224 0 0 0.095439 0 3.971704 0 0 0.102835 0 3.989452 0 0 0.04186 0.090503 0 3.959763 0
99
+ C C51 1 0.17342732 0.11632124 0.68705809 1 0 0.127031 0 3.716721 0 0 0.095349 0 3.972224 0 0 0.102752 0 3.989965 0 0 0.041784 0.090412 0 3.960281 0
100
+ C C52 1 0.83206717 0.97910757 0.39574121 1 0 -0.141498 0 3.689097 0 0 -0.163341 0 3.939739 0 0 -0.170246 0 3.959527 0 0 -0.076228 -0.158978 0 3.926582 0
101
+ C C53 1 0.16793033 0.02091238 0.60426338 1 0 -0.141444 0 3.689586 0 0 -0.163286 0 3.940112 0 0 -0.170202 0 3.959926 0 0 -0.076052 -0.158914 0 3.926952 0
102
+ C C54 1 0.71809649 0.93911928 0.45451241 1 0 0.107718 0 3.804613 0 0 0.123693 0 4.041661 0 0 0.127925 0 4.06287 0 0 0.011659 0.120928 0 4.027274 0
103
+ C C55 1 0.28189340 0.06089554 0.54549132 1 0 0.107672 0 3.804263 0 0 0.123746 0 4.041157 0 0 0.127986 0 4.062357 0 0 0.011722 0.120965 0 4.026805 0
104
+ C C56 1 0.59912396 0.80311628 0.42404994 1 0 -0.162934 0 3.711726 0 0 -0.184157 0 3.962015 0 0 -0.191229 0 3.981815 0 0 -0.083848 -0.179695 0 3.948832 0
105
+ C C57 1 0.40088717 0.19691746 0.57596670 1 0 -0.163119 0 3.711747 0 0 -0.184374 0 3.962107 0 0 -0.191453 0 3.981908 0 0 -0.084105 -0.179905 0 3.948926 0
106
+ C C58 1 0.60069322 0.71431550 0.33942820 1 0 0.125045 0 3.733629 0 0 0.092201 0 3.992857 0 0 0.099855 0 4.010904 0 0 0.03965 0.087248 0 3.98049 0
107
+ C C59 1 0.39930474 0.28569590 0.66058078 1 0 0.125271 0 3.733644 0 0 0.092424 0 3.992843 0 0 0.100075 0 4.010894 0 0 0.039782 0.087478 0 3.98047 0
108
+ C C60 1 0.72011692 0.03157327 0.54427524 1 0 0.005671 0 3.690735 0 0 -0.037124 0 3.971068 0 0 -0.033089 0 3.981357 0 0 0.037188 -0.039497 0 3.963975 0
109
+ C C61 1 0.27988960 0.96844369 0.45572560 1 0 0.005889 0 3.690773 0 0 -0.036897 0 3.971006 0 0 -0.032863 0 3.981291 0 0 0.037316 -0.039264 0 3.963914 0
110
+ C C62 1 0.85024441 0.77666980 0.06320104 1 0 0.633098 0 3.910358 0 0 0.584162 0 4.196583 0 0 0.618912 0 4.19002 0 0 0.200718 0.560841 0 4.199868 0
111
+ C C63 1 0.14974124 0.22331821 0.93679887 1 0 0.633209 0 3.910457 0 0 0.584233 0 4.196734 0 0 0.618992 0 4.19017 0 0 0.200693 0.560903 0 4.200017 0
112
+ C C64 1 0.92484161 0.89184792 0.03021360 1 0 -0.052827 0 3.758949 0 0 -0.028727 0 3.986557 0 0 -0.035827 0 4.009434 0 0 -0.015862 -0.024386 0 3.971295 0
113
+ C C65 1 0.07516174 0.10813613 0.96977979 1 0 -0.052864 0 3.758893 0 0 -0.028728 0 3.986452 0 0 -0.035863 0 4.009373 0 0 -0.015992 -0.024352 0 3.971143 0
114
+ C C66 1 0.09573436 0.99474509 0.07985595 1 0 -0.071469 0 3.740468 0 0 -0.094455 0 3.988462 0 0 -0.095571 0 4.009461 0 0 -0.085682 -0.093799 0 3.974468 0
115
+ C C67 1 0.90426390 0.00523238 0.92014372 1 0 -0.071902 0 3.740728 0 0 -0.094883 0 3.988809 0 0 -0.095988 0 4.009823 0 0 -0.085871 -0.094237 0 3.974798 0
116
+ C C68 1 0.82893493 0.89838463 0.95034155 1 0 -0.073469 0 3.739698 0 0 -0.096084 0 3.985426 0 0 -0.097192 0 4.00602 0 0 -0.086016 -0.094975 0 3.971417 0
117
+ C C69 1 0.17106473 0.10158954 0.04965175 1 0 -0.073847 0 3.739448 0 0 -0.096377 0 3.985181 0 0 -0.097474 0 4.005785 0 0 -0.086076 -0.095279 0 3.971163 0
118
+ C C70 1 0.81116083 0.46504298 0.31522590 1 0 0.669347 0 3.860327 0 0 0.612106 0 4.159891 0 0 0.646574 0 4.152374 0 0 0.222543 0.588881 0 4.163935 0
119
+ C C71 1 0.18885784 0.53497037 0.68477591 1 0 0.669628 0 3.860005 0 0 0.612252 0 4.159747 0 0 0.646728 0 4.152226 0 0 0.22259 0.589019 0 4.163795 0
120
+ C C72 1 0.90952479 0.48138483 0.41005621 1 0 -0.061616 0 3.752313 0 0 -0.040739 0 3.989725 0 0 -0.046977 0 4.011714 0 0 -0.013863 -0.036693 0 3.974788 0
121
+ C C73 1 0.09046827 0.51862293 0.58994324 1 0 -0.061907 0 3.752568 0 0 -0.040971 0 3.989971 0 0 -0.047211 0 4.011949 0 0 -0.013922 -0.036923 0 3.975035 0
122
+ C C74 1 0.80928489 0.46033193 0.47786334 1 0 -0.068021 0 3.735354 0 0 -0.090558 0 3.983716 0 0 -0.091702 0 4.004285 0 0 -0.081331 -0.089648 0 3.969686 0
123
+ C C75 1 0.19071595 0.53967595 0.52213543 1 0 -0.067932 0 3.735232 0 0 -0.090493 0 3.983602 0 0 -0.091613 0 4.004177 0 0 -0.081309 -0.089583 0 3.96957 0
124
+ C C76 1 0.10099797 0.52101133 0.43286609 1 0 -0.067099 0 3.739944 0 0 -0.092238 0 3.990564 0 0 -0.092855 0 4.010511 0 0 -0.081334 -0.091707 0 3.97705 0
125
+ C C77 1 0.89900046 0.47897871 0.56713061 1 0 -0.067048 0 3.740273 0 0 -0.092186 0 3.990842 0 0 -0.0928 0 4.010793 0 0 -0.081281 -0.091659 0 3.977332 0
126
+ N N78 1 0.75015713 0.40681337 0.03683022 1 0 -0.360868 0 3.258841 0 0 -0.283982 0 3.528117 0 0 -0.304442 0 3.545504 0 0 -0.33967 -0.270013 0 3.515922 0
127
+ N N79 1 0.24983113 0.59317467 0.96316924 1 0 -0.360708 0 3.258999 0 0 -0.283819 0 3.528246 0 0 -0.304278 0 3.545634 0 0 -0.33958 -0.269851 0 3.51605 0
128
+ N N80 1 0.49836077 0.94353025 0.78056429 1 0 -0.091194 0 2.940174 0 0 -0.068665 0 3.229773 0 0 -0.069611 0 3.239407 0 0 -0.220149 -0.068448 0 3.223014 0
129
+ N N81 1 0.50162296 0.05645532 0.21942848 1 0 -0.091345 0 2.939996 0 0 -0.06886 0 3.229645 0 0 -0.06981 0 3.239279 0 0 -0.220246 -0.068644 0 3.22289 0
130
+ N N82 1 0.71343612 0.75274020 0.28462441 1 0 -0.345715 0 3.244149 0 0 -0.271172 0 3.514975 0 0 -0.291556 0 3.534662 0 0 -0.333218 -0.25726 0 3.501262 0
131
+ N N83 1 0.28656612 0.24726280 0.71538995 1 0 -0.345875 0 3.244061 0 0 -0.271316 0 3.514912 0 0 -0.2917 0 3.534589 0 0 -0.333341 -0.257403 0 3.5012 0
132
+ N N84 1 0.83399268 0.15560069 0.57373056 1 0 -0.079194 0 2.95474 0 0 -0.06265 0 3.252598 0 0 -0.062239 0 3.264006 0 0 -0.216683 -0.063299 0 3.244557 0
133
+ N N85 1 0.16602356 0.84443161 0.42627707 1 0 -0.079357 0 2.954762 0 0 -0.062878 0 3.252713 0 0 -0.062467 0 3.264116 0 0 -0.216968 -0.063525 0 3.244668 0
134
+ O O86 1 0.44593161 0.85235231 0.68981892 1 0 -0.431545 0 2.04909 0 0 -0.38276 0 2.274195 0 0 -0.404374 0 2.269111 0 0 -0.279172 -0.366952 0 2.276843 0
135
+ O O87 1 0.55407281 0.14764641 0.31017326 1 0 -0.431385 0 2.049152 0 0 -0.382662 0 2.27415 0 0 -0.404276 0 2.269066 0 0 -0.279179 -0.366854 0 2.276799 0
136
+ O O88 1 0.82036391 0.22912200 0.65991216 1 0 -0.424997 0 2.102001 0 0 -0.375201 0 2.344951 0 0 -0.398677 0 2.341968 0 0 -0.262753 -0.358056 0 2.346265 0
137
+ O O89 1 0.17963402 0.77091019 0.34008419 1 0 -0.424782 0 2.102457 0 0 -0.375003 0 2.345315 0 0 -0.398462 0 2.342306 0 0 -0.262555 -0.357863 0 2.34663 0
138
+ O O90 1 0.95020021 0.77392977 0.13348293 1 0 -0.622939 0 2.0001 0 0 -0.558378 0 2.244496 0 0 -0.58774 0 2.236093 0 0 -0.320536 -0.537756 0 2.249196 0
139
+ O O91 1 0.04977460 0.22606027 0.86652171 1 0 -0.622947 0 2.000095 0 0 -0.558344 0 2.24445 0 0 -0.587724 0 2.236092 0 0 -0.320418 -0.537714 0 2.249132 0
140
+ O O92 1 0.69072536 0.68481552 0.02212410 1 0 -0.662308 0 2.020523 0 0 -0.59549 0 2.252211 0 0 -0.625164 0 2.245224 0 0 -0.321491 -0.57464 0 2.256181 0
141
+ O O93 1 0.30925747 0.31517594 0.97786900 1 0 -0.66237 0 2.020492 0 0 -0.595581 0 2.252253 0 0 -0.625252 0 2.24526 0 0 -0.32156 -0.574733 0 2.256229 0
142
+ O O94 1 0.89841343 0.53992853 0.27288253 1 0 -0.643923 0 2.05025 0 0 -0.571796 0 2.294055 0 0 -0.601145 0 2.282447 0 0 -0.314399 -0.55119 0 2.301077 0
143
+ O O95 1 0.10160772 0.46008022 0.72712323 1 0 -0.644036 0 2.049954 0 0 -0.571848 0 2.293872 0 0 -0.601195 0 2.282236 0 0 -0.314423 -0.551249 0 2.300916 0
144
+ O O96 1 0.64606502 0.38004474 0.28196481 1 0 -0.630408 0 1.999122 0 0 -0.567721 0 2.217127 0 0 -0.593045 0 2.205381 0 0 -0.304854 -0.550125 0 2.224543 0
145
+ O O97 1 0.35395608 0.61995925 0.71802767 1 0 -0.630548 0 1.999187 0 0 -0.567739 0 2.217244 0 0 -0.593073 0 2.205493 0 0 -0.304825 -0.550134 0 2.224659 0
146
+ O O98 1 0.45633603 0.44749559 0.15911893 1 0 -0.843279 0 1.879195 0 0 -0.781527 0 2.073428 0 0 -0.80544 0 2.039532 0 0 -0.592297 -0.764587 0 2.096774 0
147
+ O O99 1 0.54367017 0.55250578 0.84088368 1 0 -0.84336 0 1.8791 0 0 -0.78166 0 2.073307 0 0 -0.805576 0 2.039403 0 0 -0.59227 -0.764718 0 2.096652 0
qmof_database/relaxed_structures/qmof-91c9eea.cif ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH14C22S4N3O17
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 16.28908963
5
+ _cell_length_b 17.26395596
6
+ _cell_length_c 19.23821281
7
+ _cell_angle_alpha 86.17377815
8
+ _cell_angle_beta 83.20725021
9
+ _cell_angle_gamma 86.49916454
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH14C22S4N3O17
12
+ _chemical_formula_sum 'Zn2 H28 C44 S8 N6 O34'
13
+ _cell_volume 5352.38285145
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 0.58250304 0.49215859 0.49864699 1 1.285245 0 0.680791 0.826293 0 2.45477 0
35
+ Zn Zn1 1 0.40606978 0.48693375 0.51194302 1 1.28256 0 0.677183 0.822584 0 2.407072 0
36
+ H H2 1 0.60103304 0.44022839 0.71830274 1 0.135028 0 0.124016 0.138374 0 0.995453 0
37
+ H H3 1 0.61998713 0.47131789 0.13274975 1 0.149 0 0.119525 0.119858 0 1.024525 0
38
+ H H4 1 0.39464211 0.24225429 0.56076926 1 0.139034 0 0.109105 0.117544 0 1.01855 0
39
+ H H5 1 0.60428435 0.72082877 0.43551617 1 0.129955 0 0.105759 0.110824 0 1.029352 0
40
+ H H6 1 0.34506780 0.74164151 0.50723151 1 0.09564 0 0.114937 0.121079 0 0.976701 0
41
+ H H7 1 0.64300590 0.25168400 0.45946085 1 0.101509 0 0.114928 0.121895 0 0.981766 0
42
+ H H8 1 0.41786033 0.00147842 0.44852030 1 0.098127 0 0.110024 0.120932 0 1.002723 0
43
+ H H9 1 0.59137867 0.97943043 0.49828004 1 0.119251 0 0.110278 0.121141 0 1.001001 0
44
+ H H10 1 0.65030325 0.10762616 0.45083550 1 0.082015 0 0.116111 0.123131 0 0.970504 0
45
+ H H11 1 0.34852586 0.88625494 0.49125740 1 0.099962 0 0.115202 0.12382 0 0.975737 0
46
+ H H12 1 0.66397106 0.56359651 0.38641241 1 0.645131 0 0.322498 0.385018 0 0.917684 0
47
+ H H13 1 0.38511794 0.56461423 0.29845559 1 0.138485 0 0.124431 0.136635 0 0.992744 0
48
+ H H14 1 0.31996834 0.45003710 0.63335179 1 0.677749 0 0.320646 0.383301 0 0.924133 0
49
+ H H15 1 0.76758073 0.39378530 0.70657600 1 0.673447 0 0.328095 0.409392 0 0.902893 0
50
+ H H16 1 0.22331436 0.56922985 0.28960063 1 0.676072 0 0.323413 0.397523 0 0.919583 0
51
+ H H17 1 0.68092556 0.52166075 0.91222281 1 0.640458 0 0.310021 0.322992 0 1.014153 0
52
+ H H18 1 0.39820665 0.66659955 0.08038340 1 0.635853 0 0.31031 0.3234 0 1.012236 0
53
+ H H19 1 0.26756863 0.66126771 0.80545546 1 0.637266 0 0.363069 0.412688 0 0.822126 0
54
+ H H20 1 0.73776801 0.37462849 0.18878705 1 0.657624 0 0.36489 0.41552 0 0.818917 0
55
+ H H21 1 0.72895377 0.78137735 0.37441856 1 0.6292 0 0.35339 0.405199 0 0.836405 0
56
+ H H22 1 0.27016524 0.15720106 0.60591536 1 0.658524 0 0.357045 0.406213 0 0.831814 0
57
+ H H23 1 0.28874041 0.52924659 0.41491110 1 0.145494 0 0.124432 0.100582 0 1.008856 0
58
+ H H24 1 0.70483490 0.41957075 0.57717489 1 0.146045 0 0.127417 0.109496 0 1.003082 0
59
+ H H25 1 0.98832621 0.57135575 0.47333493 1 0.116599 0 0.112386 0.118803 0 0.993915 0
60
+ H H26 1 0.00227424 0.40199785 0.53456427 1 0.129249 0 0.11502 0.126625 0 1.030989 0
61
+ H H27 1 0.11197758 0.41540411 0.61501599 1 0.131588 0 0.129223 0.163388 0 0.955764 0
62
+ H H28 1 0.87235958 0.58897831 0.41005447 1 0.085992 0 0.127654 0.15868 0 0.957917 0
63
+ H H29 1 0.40876419 0.61828765 0.85723000 1 0.154107 0 0.116928 0.11817 0 1.038453 0
64
+ C C30 1 0.50985588 0.34178699 0.51043095 1 1.523557 0 0.221388 0.599244 0 4.157413 0
65
+ C C31 1 0.47865966 0.88651565 0.45566494 1 0.071438 0 0.013787 0.135203 0 3.97324 0
66
+ C C32 1 0.59407905 0.13742023 0.47477959 1 -0.028324 0 -0.073564 -0.119548 0 3.924592 0
67
+ C C33 1 0.40446481 0.84957471 0.47829269 1 -0.022957 0 -0.073304 -0.118351 0 3.918014 0
68
+ C C34 1 0.59027258 0.21753377 0.47933295 1 -0.005045 0 -0.066068 -0.058965 0 3.944958 0
69
+ C C35 1 0.40245204 0.76924836 0.48800627 1 0.024031 0 -0.066908 -0.062243 0 3.94993 0
70
+ C C36 1 0.53328491 0.00954517 0.48627404 1 -0.009523 0 -0.079909 -0.116123 0 3.954513 0
71
+ C C37 1 0.47564775 0.97078954 0.46025584 1 -0.070015 0 -0.082677 -0.121552 0 3.966024 0
72
+ C C38 1 0.24655290 0.50628444 0.45839785 1 0.512266 0 0.058985 0.124232 0 3.937933 0
73
+ C C39 1 0.74478482 0.45576808 0.54099924 1 0.492019 0 0.052957 0.106808 0 3.951229 0
74
+ C C40 1 0.16348411 0.50015134 0.45183113 1 -0.130884 0 -0.019888 -0.208665 0 3.907924 0
75
+ C C41 1 0.47891444 0.63765406 0.49122487 1 1.56446 0 0.217541 0.597537 0 4.164045 0
76
+ C C42 1 0.82806026 0.45841823 0.54826180 1 -0.146169 0 -0.017554 -0.207166 0 3.900102 0
77
+ C C43 1 0.11194593 0.46722747 0.50966182 1 0.078511 0 0.027802 0.181192 0 3.988504 0
78
+ C C44 1 0.87776774 0.50736356 0.49967760 1 0.066473 0 0.029767 0.189171 0 3.971863 0
79
+ C C45 1 0.48615255 0.49701753 0.64360570 1 1.621776 0 0.227101 0.595998 0 4.171322 0
80
+ C C46 1 0.50335916 0.49450747 0.36646385 1 1.650855 0 0.224753 0.59499 0 4.19934 0
81
+ C C47 1 0.14888698 0.44089064 0.56923781 1 -0.045655 0 -0.078608 -0.278382 0 3.843436 0
82
+ C C48 1 0.83740271 0.55128580 0.44891106 1 0.071522 0 -0.079861 -0.278698 0 3.839375 0
83
+ C C49 1 0.23301672 0.45092894 0.57258857 1 1.113886 0 0.231232 0.494956 0 4.062088 0
84
+ C C50 1 0.75310189 0.54409376 0.44418968 1 1.087479 0 0.229801 0.493945 0 4.056869 0
85
+ C C51 1 0.02265794 0.45860458 0.51306346 1 0.011015 0 -0.070679 -0.098268 0 3.914243 0
86
+ C C52 1 0.51700475 0.25554194 0.50833038 1 0.016162 0 -0.01493 -0.030489 0 3.968462 0
87
+ C C53 1 0.96706905 0.51531081 0.49602618 1 -0.062757 0 -0.076316 -0.116626 0 3.936811 0
88
+ C C54 1 0.55812272 0.47818542 0.74985481 1 0.013518 0 -0.059425 -0.081676 0 3.918483 0
89
+ C C55 1 0.43716087 0.54533088 0.26173171 1 0.057692 0 -0.058599 -0.082291 0 3.902663 0
90
+ C C56 1 0.57249988 0.49061287 0.81777895 1 -0.147461 0 0.000627 -0.103201 0 3.895761 0
91
+ C C57 1 0.43543377 0.56246718 0.19030462 1 -0.153402 0 0.004097 -0.095203 0 3.881587 0
92
+ C C58 1 0.51727170 0.54132974 0.85837339 1 0.047341 0 0.009119 0.018495 0 3.956917 0
93
+ C C59 1 0.50435503 0.53910016 0.14251638 1 -0.021003 0 0.008101 0.011259 0 3.955496 0
94
+ C C60 1 0.44968013 0.57747202 0.82717564 1 0.022198 0 -0.061654 -0.096819 0 3.908986 0
95
+ C C61 1 0.56894581 0.49261677 0.16941654 1 0.022007 0 -0.057908 -0.087983 0 3.912732 0
96
+ C C62 1 0.43564428 0.56415160 0.75910851 1 -0.13954 0 0.006533 -0.075199 0 3.874623 0
97
+ C C63 1 0.47590732 0.72326912 0.47588232 1 -0.032967 0 -0.015166 -0.027292 0 3.972244 0
98
+ C C64 1 0.56847780 0.47369283 0.24063477 1 -0.100108 0 0.005481 -0.076994 0 3.890562 0
99
+ C C65 1 0.49052445 0.51368292 0.71915625 1 0.078371 0 0.021372 0.018156 0 3.856629 0
100
+ C C66 1 0.50387735 0.50311638 0.28817890 1 0.019362 0 0.023196 0.022113 0 3.877975 0
101
+ C C67 1 0.51541024 0.55839779 0.06699100 1 0.972824 0 0.258513 0.254916 0 3.963808 0
102
+ C C68 1 0.52397277 0.55904724 0.93073592 1 0.94747 0 0.258639 0.250202 0 3.974637 0
103
+ C C69 1 0.44951465 0.21213597 0.53540939 1 0.025134 0 -0.076899 -0.095608 0 3.975526 0
104
+ C C70 1 0.54899748 0.75804803 0.44832026 1 -0.008185 0 -0.079165 -0.099409 0 3.980935 0
105
+ C C71 1 0.45399233 0.13173524 0.53142880 1 -0.179313 0 -0.013024 -0.139926 0 3.912326 0
106
+ C C72 1 0.55000675 0.83833824 0.43615011 1 -0.217142 0 -0.013799 -0.140565 0 3.919134 0
107
+ C C73 1 0.52561278 0.09269931 0.49818107 1 0.003843 0 0.014106 0.131572 0 3.973957 0
108
+ S S74 1 0.86653861 0.40166655 0.61997935 1 3.111568 0 0.542225 1.173939 0 6.03175 0
109
+ S S75 1 0.12566481 0.53050736 0.37030252 1 3.093328 0 0.537923 1.180245 0 6.032456 0
110
+ S S76 1 0.66033574 0.43523255 0.84760160 1 3.153208 0 0.54786 1.159412 0 6.045854 0
111
+ S S77 1 0.33859787 0.60566263 0.16604230 1 3.142744 0 0.547439 1.153741 0 6.028793 0
112
+ S S78 1 0.35032678 0.61665760 0.72196857 1 3.087592 0 0.54682 1.148267 0 5.981381 0
113
+ S S79 1 0.64848320 0.40905733 0.27232180 1 3.079259 0 0.547625 1.149496 0 5.986115 0
114
+ S S80 1 0.64271501 0.87826331 0.39310762 1 3.031603 0 0.538005 1.162832 0 5.983599 0
115
+ S S81 1 0.36991616 0.07752124 0.57386693 1 3.019006 0 0.540534 1.162121 0 5.973577 0
116
+ N N82 1 0.46271764 0.60247839 0.96546577 1 -0.51274 0 -0.123231 -0.092806 0 3.18303 0
117
+ N N83 1 0.58830922 0.53710828 0.03034208 1 -0.576642 0 -0.125945 -0.097914 0 3.195745 0
118
+ N N84 1 0.46064987 0.60552111 0.03332650 1 -0.597274 0 -0.128096 -0.117158 0 3.32743 0
119
+ N N85 1 0.59386119 0.54087176 0.96204392 1 -0.526353 0 -0.130296 -0.116616 0 3.351866 0
120
+ N N86 1 0.28094177 0.48259146 0.51713271 1 -1.261087 0 -0.342772 -0.337417 0 3.491717 0
121
+ N N87 1 0.70761720 0.49734724 0.49050037 1 -1.259247 0 -0.345143 -0.335001 0 3.496926 0
122
+ O O88 1 0.57595715 0.37807058 0.49415243 1 -1.157473 0 -0.31106 -0.53157 0 2.358479 0
123
+ O O89 1 0.26525225 0.42813096 0.63152258 1 -1.165069 0 -0.327943 -0.444122 0 2.245785 0
124
+ O O90 1 0.91313733 0.33460002 0.59264512 1 -1.290461 0 -0.312411 -0.52079 0 2.107787 0
125
+ O O91 1 0.90291934 0.45223218 0.66302978 1 -1.290044 0 -0.323296 -0.544476 0 2.087718 0
126
+ O O92 1 0.78377948 0.36977352 0.66100809 1 -1.24167 0 -0.35525 -0.536952 0 2.207367 0
127
+ O O93 1 0.07061763 0.47401658 0.35449246 1 -1.284636 0 -0.312421 -0.520515 0 2.107173 0
128
+ O O94 1 0.09875078 0.61179201 0.37081597 1 -1.289188 0 -0.329702 -0.554532 0 2.077985 0
129
+ O O95 1 0.20925576 0.52087968 0.31871015 1 -1.252847 0 -0.364411 -0.551191 0 2.217894 0
130
+ O O96 1 0.62960879 0.38649174 0.90738588 1 -1.273133 0 -0.310926 -0.521383 0 2.090561 0
131
+ O O97 1 0.70627714 0.40083130 0.78773211 1 -1.316191 0 -0.292366 -0.520986 0 2.224563 0
132
+ O O98 1 0.71580318 0.49873308 0.86952267 1 -1.241477 0 -0.350738 -0.49625 0 2.200208 0
133
+ O O99 1 0.41243543 0.60217487 0.49153075 1 -1.158253 0 -0.313376 -0.536268 0 2.329531 0
134
+ O O100 1 0.30919662 0.55326662 0.12060608 1 -1.269 0 -0.310047 -0.521131 0 2.089106 0
135
+ O O101 1 0.28807118 0.62732047 0.22932341 1 -1.30103 0 -0.291241 -0.511286 0 2.182016 0
136
+ O O102 1 0.36265798 0.68418172 0.12494701 1 -1.233509 0 -0.34691 -0.489881 0 2.201748 0
137
+ O O103 1 0.38412035 0.66188626 0.66150943 1 -1.26283 0 -0.284004 -0.477176 0 2.127415 0
138
+ O O104 1 0.28324751 0.56626884 0.72130945 1 -1.274006 0 -0.307639 -0.528698 0 2.131854 0
139
+ O O105 1 0.32104002 0.67738685 0.78194654 1 -1.192111 0 -0.354289 -0.524873 0 2.127061 0
140
+ O O106 1 0.71659777 0.45199160 0.28757010 1 -1.273621 0 -0.308645 -0.529018 0 2.121207 0
141
+ O O107 1 0.60822735 0.35431152 0.32211922 1 -1.263753 0 -0.28252 -0.47867 0 2.131187 0
142
+ O O108 1 0.67946651 0.36384163 0.20212973 1 -1.202914 0 -0.354121 -0.526401 0 2.1198 0
143
+ O O109 1 0.62132533 0.93741889 0.34154606 1 -1.28075 0 -0.307467 -0.509412 0 2.101675 0
144
+ O O110 1 0.43810371 0.37341360 0.52774020 1 -1.16442 0 -0.318508 -0.545381 0 2.347417 0
145
+ O O111 1 0.69794126 0.89233255 0.44394574 1 -1.295176 0 -0.329323 -0.559313 0 2.08898 0
146
+ O O112 1 0.68415642 0.80567120 0.34944126 1 -1.173689 0 -0.365049 -0.536251 0 2.127862 0
147
+ O O113 1 0.31338271 0.06223753 0.52438907 1 -1.295873 0 -0.329327 -0.565265 0 2.102831 0
148
+ O O114 1 0.40240868 0.01623708 0.61845992 1 -1.27452 0 -0.30605 -0.507906 0 2.097697 0
149
+ O O115 1 0.32159490 0.14031671 0.62546715 1 -1.205219 0 -0.361958 -0.531849 0 2.123074 0
150
+ O O116 1 0.54917224 0.60581446 0.50265239 1 -1.164682 0 -0.320095 -0.547262 0 2.360528 0
151
+ O O117 1 0.55566782 0.48382150 0.60869052 1 -1.157395 0 -0.294753 -0.515664 0 2.311543 0
152
+ O O118 1 0.43670945 0.47554715 0.40166368 1 -1.153356 0 -0.290495 -0.508042 0 2.283354 0
153
+ O O119 1 0.41540238 0.49769929 0.62176828 1 -1.168992 0 -0.294256 -0.550602 0 2.380012 0
154
+ O O120 1 0.57002246 0.51078289 0.38953982 1 -1.172266 0 -0.299621 -0.559847 0 2.375225 0
155
+ O O121 1 0.71778326 0.58464094 0.39291643 1 -1.13638 0 -0.330454 -0.45402 0 2.244136 0
qmof_database/relaxed_structures/qmof-97904af.cif ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH15C30(NO)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.42494953
5
+ _cell_length_b 10.42261564
6
+ _cell_length_c 15.42198655
7
+ _cell_angle_alpha 94.97418177
8
+ _cell_angle_beta 108.08619901
9
+ _cell_angle_gamma 114.39203214
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH15C30(NO)3
12
+ _chemical_formula_sum 'Ag2 H30 C60 N6 O6'
13
+ _cell_volume 1405.29559715
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
+ Ag Ag0 1 0.32112682 0.85688781 0.70373432 1 0.678521 0.011057 0.556685 0.506931 0.015378 2.027055 0.005
35
+ Ag Ag1 1 0.34699845 0.38253398 0.20395803 1 0.679957 0.01082 0.556843 0.506774 0.015775 2.02717 0.005
36
+ H H2 1 0.88819968 0.05289222 0.47920329 1 0.088073 0.000251 0.104977 0.107101 0.000293 1.021567 0.0
37
+ H H3 1 0.61400555 0.99733241 0.41457384 1 0.100018 0.000325 0.109387 0.113946 0.00021 0.996619 0.0
38
+ H H4 1 0.50551374 0.64871332 0.55355527 1 0.100005 0.001251 0.10853 0.110688 0.001227 1.002701 0.0
39
+ H H5 1 0.77648441 0.70182303 0.61654304 1 0.085014 4.3e-05 0.107747 0.106228 -0.0001 1.012032 0.0
40
+ H H6 1 0.13080440 0.75034237 0.47530954 1 0.107672 0.000644 0.105152 0.109087 0.000695 1.033702 -0.001
41
+ H H7 1 0.93130323 0.28407444 0.42426588 1 0.06499 0.000425 0.098204 0.091479 0.000748 1.057786 0.0
42
+ H H8 1 0.35402927 0.52206950 0.39106161 1 0.089856 0.001417 0.098634 0.092783 0.001498 1.057086 -0.001
43
+ H H9 1 0.58602302 0.40261968 0.44271903 1 0.110996 0.000188 0.106978 0.11443 2.7e-05 1.017141 0.0
44
+ H H10 1 0.44253253 0.21574188 0.51061509 1 0.123451 0.000872 0.111636 0.128677 0.000843 1.005878 0.0
45
+ H H11 1 0.85366191 0.18972692 0.66366992 1 0.099851 0.000556 0.110725 0.117478 0.000372 0.984266 0.0
46
+ H H12 1 0.99541954 0.37328218 0.59150741 1 0.074979 0.000599 0.104265 0.107756 0.000377 1.001827 0.0
47
+ H H13 1 0.85263374 0.17186344 0.27382097 1 0.072365 0.000323 0.104852 0.109973 -5.5e-05 0.995514 0.0
48
+ H H14 1 0.63645889 0.92661538 0.22756775 1 0.049796 0.000382 0.103489 0.103156 -5.7e-05 1.012625 0.0
49
+ H H15 1 0.94511892 0.75800543 0.35631385 1 0.109804 0.00099 0.104065 0.112494 0.000924 1.03926 0.0
50
+ H H16 1 0.16452032 0.00454915 0.39863470 1 0.105978 0.000301 0.10727 0.121777 -7.1e-05 1.01304 0.0
51
+ H H17 1 0.92726478 0.59124017 0.97975681 1 0.083938 0.000254 0.105257 0.10703 0.000283 1.020786 0.0
52
+ H H18 1 0.91716858 0.80046481 0.91504747 1 0.113895 0.000325 0.10977 0.1144 0.000209 0.996604 0.0
53
+ H H19 1 0.40474631 0.04921671 0.05357536 1 0.102432 0.001265 0.108605 0.111115 0.001229 1.003005 0.0
54
+ H H20 1 0.41579682 0.84156888 0.11654022 1 0.083915 4.7e-05 0.107359 0.106001 -0.000102 1.012935 0.0
55
+ H H21 1 0.22406152 0.34445293 0.97475337 1 0.102544 0.000631 0.104827 0.108201 0.00066 1.034767 -0.001
56
+ H H22 1 0.63926104 0.49295003 0.92387095 1 0.066748 0.000441 0.098225 0.09185 0.000748 1.056731 0.0
57
+ H H23 1 0.36812572 0.03681774 0.89071397 1 0.077578 0.001562 0.098049 0.09115 0.001582 1.058345 -0.001
58
+ H H24 1 0.53889341 0.85682811 0.94240832 1 0.126571 0.000179 0.106964 0.114151 3.3e-05 1.017255 0.0
59
+ H H25 1 0.79341854 0.06849983 0.01056777 1 0.133955 0.000861 0.110974 0.127516 0.000846 1.007274 0.0
60
+ H H26 1 0.97323398 0.81058356 0.16334588 1 0.100271 0.000517 0.11035 0.117119 0.000349 0.983126 0.0
61
+ H H27 1 0.71758212 0.59631153 0.09081377 1 0.095012 0.000598 0.10435 0.107946 0.000406 1.001907 0.0
62
+ H H28 1 0.60091369 0.42139740 0.77365387 1 0.064543 0.000324 0.105051 0.109621 -5.5e-05 0.996549 0.0
63
+ H H29 1 0.79975944 0.59179720 0.72767773 1 0.070204 0.00037 0.10328 0.10316 -4.5e-05 1.014006 0.0
64
+ H H30 1 0.09772471 0.41246391 0.85629777 1 0.115954 0.000985 0.103746 0.112275 0.000925 1.039431 0.0
65
+ H H31 1 0.89359107 0.23475601 0.89842684 1 0.112058 0.000275 0.107594 0.122052 -8e-05 1.012089 0.0
66
+ C C32 1 0.00480773 0.91482059 0.59100233 1 0.836026 0.003468 0.203939 0.284395 0.002881 3.976012 0.0
67
+ C C33 1 0.84884742 0.88199423 0.55284414 1 0.103718 0.00804 0.010012 0.059285 0.008484 4.076834 0.005
68
+ C C34 1 0.80348123 0.96498605 0.49510588 1 -0.008589 0.004026 -0.072871 -0.105896 0.004101 3.968803 0.002
69
+ C C35 1 0.65124575 0.93310171 0.45848842 1 -0.023505 0.003618 -0.076681 -0.095256 0.003799 3.977961 0.001
70
+ C C36 1 0.54192223 0.81864418 0.47819199 1 0.004426 0.008401 -0.010925 -0.001121 0.008431 3.9507 0.004
71
+ C C37 1 0.58854496 0.73631508 0.53637530 1 -0.093867 0.005843 -0.075626 -0.093225 0.005848 3.95222 0.003
72
+ C C38 1 0.74040180 0.76687924 0.57310107 1 0.033995 0.003026 -0.067672 -0.085286 0.002965 3.940569 0.001
73
+ C C39 1 0.38124439 0.79516624 0.44131805 1 0.90899 0.012566 0.156619 0.342497 0.012991 3.991003 0.007
74
+ C C40 1 0.25685582 0.65185819 0.43509530 1 -0.025566 -0.009446 -0.021177 -0.007064 -0.01045 4.021126 -0.011
75
+ C C41 1 0.13363532 0.64902451 0.45515036 1 -0.060958 0.080418 -0.083077 -0.139749 0.081322 3.934158 0.048
76
+ C C42 1 0.01653481 0.51593275 0.45226301 1 -0.013353 -5.3e-05 -0.023143 -0.005729 -0.00116 4.014243 -0.006
77
+ C C43 1 0.02186236 0.38657077 0.42558428 1 -0.046279 0.007498 -0.076278 -0.128322 0.007306 3.936531 0.004
78
+ C C44 1 0.14061049 0.38685699 0.40073884 1 -0.043096 0.004258 -0.024023 0.003025 0.002929 3.992925 -0.004
79
+ C C45 1 0.25985897 0.52189500 0.40785632 1 -0.052789 0.062835 -0.080305 -0.130469 0.063152 3.932415 0.037
80
+ C C46 1 0.88253488 0.51292568 0.46928970 1 0.872347 0.059939 0.135479 0.31297 0.062057 4.023423 0.031
81
+ C C47 1 0.80018540 0.39929747 0.51102229 1 -0.04764 0.033631 -0.01794 -0.005625 0.033846 3.984763 0.017
82
+ C C48 1 0.64444282 0.35596775 0.49095656 1 -0.038043 0.014729 -0.078353 -0.09304 0.014707 3.943921 0.007
83
+ C C49 1 0.56395828 0.25209047 0.52992388 1 0.025513 0.018063 -0.070138 -0.090435 0.018542 3.918421 0.009
84
+ C C50 1 0.64006698 0.19188539 0.59274538 1 0.082797 0.027171 -0.001366 0.025817 0.02879 4.100714 0.016
85
+ C C51 1 0.79604566 0.23562546 0.61444618 1 -0.001157 0.010195 -0.076209 -0.100124 0.010426 3.987385 0.004
86
+ C C52 1 0.87426727 0.33758182 0.57332532 1 -0.045836 0.015142 -0.090432 -0.126424 0.015497 4.013236 0.007
87
+ C C53 1 0.55769859 0.08519132 0.63192067 1 0.837085 0.017977 0.227414 0.31537 0.016139 3.951048 0.007
88
+ C C54 1 0.15697164 0.25397159 0.37839484 1 0.85752 0.093841 0.116993 0.282812 0.097307 4.056605 0.047
89
+ C C55 1 0.02419241 0.10872143 0.34590493 1 -0.013633 0.063511 -0.021904 -0.00694 0.063664 3.986691 0.033
90
+ C C56 1 0.87336093 0.08263990 0.29437751 1 -0.083408 0.021922 -0.092385 -0.128324 0.02279 4.014237 0.01
91
+ C C57 1 0.75159236 0.94472940 0.26699805 1 0.01092 0.024738 -0.08345 -0.113296 0.024835 4.002862 0.012
92
+ C C58 1 0.77650888 0.82648295 0.29090126 1 0.094562 0.051579 -0.011561 0.015613 0.055314 4.11406 0.031
93
+ C C59 1 0.92752775 0.84970112 0.33826926 1 -0.08566 0.026102 -0.079043 -0.103922 0.025915 3.959078 0.012
94
+ C C60 1 0.04842376 0.98761594 0.36353260 1 0.047993 0.025202 -0.082258 -0.10371 0.025643 3.944422 0.013
95
+ C C61 1 0.65254200 0.68727063 0.26750526 1 0.828358 0.031808 0.215858 0.311677 0.027319 3.981543 0.01
96
+ C C62 1 0.17771530 0.58711449 0.09118040 1 0.835248 0.003714 0.203508 0.284703 0.00308 3.976855 0.0
97
+ C C63 1 0.17192215 0.70491479 0.05322150 1 0.071806 0.008617 0.010538 0.059548 0.009078 4.071322 0.005
98
+ C C64 1 0.03085288 0.69209896 0.99560507 1 -0.002679 0.004539 -0.073822 -0.106425 0.00458 3.964926 0.002
99
+ C C65 1 0.02550106 0.80744786 0.95891862 1 -0.008763 0.003677 -0.077616 -0.09629 0.003915 3.977613 0.001
100
+ C C66 1 0.15942660 0.93667567 0.97839881 1 -0.025377 0.009151 -0.009482 0.000244 0.009093 3.950829 0.004
101
+ C C67 1 0.30023702 0.94877814 0.03657417 1 -0.070633 0.006082 -0.076535 -0.095056 0.006113 3.955526 0.003
102
+ C C68 1 0.30702260 0.83391658 0.07336435 1 0.009059 0.003251 -0.067958 -0.085565 0.003182 3.939744 0.001
103
+ C C69 1 0.14552887 0.05995532 0.94110722 1 0.92679 0.013113 0.155635 0.341921 0.013625 3.993593 0.007
104
+ C C70 1 0.28244267 0.17813099 0.93471927 1 -0.008262 -0.009604 -0.021397 -0.010043 -0.010549 4.024404 -0.011
105
+ C C71 1 0.30524815 0.32144057 0.95468606 1 -0.065152 0.080937 -0.082578 -0.137917 0.081899 3.934019 0.048
106
+ C C72 1 0.43546720 0.43567726 0.95185055 1 -0.023425 -0.000243 -0.02224 -0.003536 -0.001372 4.013424 -0.006
107
+ C C73 1 0.53813091 0.40366039 0.92519847 1 -0.108347 0.007763 -0.077537 -0.131698 0.007593 3.938006 0.004
108
+ C C74 1 0.51298255 0.25998771 0.90032020 1 -0.0026 0.004067 -0.023562 0.003526 0.002728 3.991425 -0.004
109
+ C C75 1 0.38509526 0.14782273 0.90747948 1 -0.017084 0.062913 -0.079651 -0.12618 0.063281 3.929717 0.037
110
+ C C76 1 0.45550692 0.58677114 0.96883552 1 0.874186 0.060354 0.134064 0.311201 0.062528 4.024493 0.032
111
+ C C77 1 0.61081198 0.71105070 0.01058196 1 -0.008881 0.034254 -0.017996 -0.004545 0.034389 3.981973 0.017
112
+ C C78 1 0.63389048 0.84678644 0.99063704 1 -0.031675 0.01486 -0.078658 -0.093051 0.015004 3.94162 0.007
113
+ C C79 1 0.77666248 0.96637942 0.02976505 1 -0.016905 0.01876 -0.069702 -0.089876 0.019061 3.918333 0.01
114
+ C C80 1 0.89987455 0.95321244 0.09250791 1 0.091358 0.027625 -0.001944 0.02539 0.02919 4.100862 0.017
115
+ C C81 1 0.87803262 0.81888559 0.11408809 1 -0.016299 0.009582 -0.075472 -0.099066 0.009838 3.983162 0.004
116
+ C C82 1 0.73498344 0.69942639 0.07286343 1 -0.097342 0.015284 -0.090285 -0.126713 0.015535 4.008622 0.007
117
+ C C83 1 0.04565603 0.07489454 0.13190349 1 0.853908 0.01741 0.226597 0.313505 0.015649 3.954344 0.006
118
+ C C84 1 0.62340906 0.22130007 0.87782029 1 0.859264 0.093947 0.116918 0.283358 0.097183 4.055928 0.047
119
+ C C85 1 0.73630431 0.32193078 0.84555461 1 -0.099332 0.062566 -0.022109 -0.008355 0.062987 3.988064 0.032
120
+ C C86 1 0.71071284 0.42132310 0.79418415 1 0.004161 0.022183 -0.091606 -0.125576 0.022981 4.014457 0.01
121
+ C C87 1 0.82123957 0.51605787 0.76698507 1 -0.031128 0.024918 -0.083615 -0.114505 0.025053 4.004619 0.012
122
+ C C88 1 0.96351575 0.51535997 0.79091693 1 0.071482 0.052145 -0.010834 0.015654 0.055827 4.112699 0.032
123
+ C C89 1 0.98781683 0.41163856 0.83817997 1 -0.055272 0.025668 -0.078622 -0.103526 0.02564 3.958808 0.012
124
+ C C90 1 0.87515987 0.31559333 0.86324355 1 0.050375 0.025291 -0.082698 -0.103711 0.025517 3.944891 0.012
125
+ C C91 1 0.07923866 0.61622967 0.76764123 1 0.831823 0.032289 0.216203 0.313285 0.027918 3.97602 0.01
126
+ N N92 1 0.13367654 0.94434820 0.62399137 1 -1.181322 0.0093 -0.32394 -0.385839 0.008717 2.961252 0.006
127
+ N N93 1 0.48698684 0.99581451 0.66266731 1 -1.209305 0.022694 -0.3656 -0.37352 0.021688 3.346032 0.015
128
+ N N94 1 0.54823123 0.57195378 0.24755924 1 -1.253247 0.0478 -0.37912 -0.400797 0.046982 3.371068 0.033
129
+ N N95 1 0.18143360 0.49118038 0.12400925 1 -1.177004 0.009917 -0.324117 -0.386515 0.009353 2.964375 0.007
130
+ N N96 1 0.16580724 0.17635308 0.16327756 1 -1.220887 0.022474 -0.364382 -0.371267 0.021529 3.347122 0.014
131
+ N N97 1 0.17455792 0.70062135 0.74766047 1 -1.239444 0.048147 -0.379894 -0.402279 0.047265 3.367101 0.033
132
+ O O98 1 0.35292357 0.89456590 0.41872314 1 -1.083423 0.008743 -0.259189 -0.398124 0.007911 2.096832 0.006
133
+ O O99 1 0.83885626 0.60454820 0.44680532 1 -1.094289 0.056699 -0.272365 -0.427599 0.054648 2.160305 0.046
134
+ O O100 1 0.28765618 0.26769645 0.39168981 1 -1.099998 0.10236 -0.290733 -0.456236 0.099309 2.171579 0.083
135
+ O O101 1 0.02334527 0.06530991 0.91831627 1 -1.081022 0.009538 -0.259357 -0.398275 0.008688 2.096252 0.007
136
+ O O102 1 0.34140146 0.60794863 0.94628236 1 -1.091898 0.057018 -0.271895 -0.428018 0.054927 2.161277 0.046
137
+ O O103 1 0.62272909 0.10365768 0.89069959 1 -1.11028 0.101069 -0.290286 -0.456084 0.097976 2.170253 0.082
qmof_database/relaxed_structures/qmof-97b8ee9.cif ADDED
@@ -0,0 +1,81 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SrH6(C3N2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.10242131
5
+ _cell_length_b 7.10240931
6
+ _cell_length_c 7.43272344
7
+ _cell_angle_alpha 94.76327442
8
+ _cell_angle_beta 94.76696592
9
+ _cell_angle_gamma 92.37669597
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SrH6(C3N2)2
12
+ _chemical_formula_sum 'Sr2 H12 C12 N8'
13
+ _cell_volume 371.90924437
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Sr Sr0 1 0.39248479 0.60751749 0.75000124 1 0 1.484208 0 1.180327 0 0 1.31563 0 1.532921 0 0 1.349875 0 1.504922 0 0 1.009403 1.291469 0 1.551895 0
49
+ Sr Sr1 1 0.60752038 0.39248498 0.25000897 1 0 1.484269 0 1.18016 0 0 1.315638 0 1.532846 0 0 1.349879 0 1.504853 0 0 1.009398 1.291475 0 1.551815 0
50
+ H H2 1 0.35862342 0.88473139 0.24864456 1 0 0.055075 0 0.949123 0 0 0.066317 0 1.016277 0 0 0.068165 0 1.013795 0 0 0.1249 0.064963 0 1.018016 0
51
+ H H3 1 0.11525905 0.64139984 0.25137211 1 0 0.055079 0 0.949129 0 0 0.066401 0 1.01619 0 0 0.06825 0 1.013707 0 0 0.124919 0.065046 0 1.01793 0
52
+ H H4 1 0.64135939 0.11525999 0.75135626 1 0 0.055185 0 0.949138 0 0 0.066407 0 1.016279 0 0 0.068256 0 1.013796 0 0 0.124942 0.065054 0 1.018016 0
53
+ H H5 1 0.88472785 0.35860857 0.74866188 1 0 0.055158 0 0.949256 0 0 0.066339 0 1.016435 0 0 0.068184 0 1.013961 0 0 0.124964 0.064991 0 1.018162 0
54
+ H H6 1 0.89508221 0.03878930 0.09637417 1 0 0.081418 0 0.990696 0 0 0.092591 0 1.053317 0 0 0.09484 0 1.052394 0 0 0.111428 0.090984 0 1.054012 0
55
+ H H7 1 0.96125538 0.10491086 0.40363634 1 0 0.081488 0 0.990397 0 0 0.092634 0 1.053071 0 0 0.094886 0 1.052142 0 0 0.111419 0.091031 0 1.053766 0
56
+ H H8 1 0.10488165 0.96123754 0.90361786 1 0 0.081395 0 0.990517 0 0 0.092475 0 1.053248 0 0 0.09473 0 1.052315 0 0 0.111381 0.090871 0 1.053948 0
57
+ H H9 1 0.03878547 0.89505797 0.59634293 1 0 0.081479 0 0.990339 0 0 0.092591 0 1.053051 0 0 0.09484 0 1.052126 0 0 0.111431 0.090986 0 1.053752 0
58
+ H H10 1 0.81032357 0.66554159 0.97704322 1 0 0.083521 0 1.007227 0 0 0.092615 0 1.071972 0 0 0.094893 0 1.071704 0 0 0.115317 0.090937 0 1.0723 0
59
+ H H11 1 0.33451040 0.18967793 0.52293992 1 0 0.083614 0 1.007208 0 0 0.092619 0 1.072021 0 0 0.094892 0 1.07176 0 0 0.115374 0.090939 0 1.07235 0
60
+ H H12 1 0.18966860 0.33448068 0.02295915 1 0 0.083561 0 1.007174 0 0 0.092639 0 1.071918 0 0 0.094912 0 1.071654 0 0 0.115344 0.090964 0 1.072244 0
61
+ H H13 1 0.66551832 0.81031287 0.47704782 1 0 0.083731 0 1.007108 0 0 0.092728 0 1.071919 0 0 0.095008 0 1.071651 0 0 0.115367 0.09105 0 1.072246 0
62
+ C C14 1 0.49458355 0.87443388 0.19190812 1 0 0.225151 0 3.825278 0 0 0.177621 0 4.101635 0 0 0.190251 0 4.114891 0 0 0.123348 0.169498 0 4.092173 0
63
+ C C15 1 0.12556800 0.50543515 0.30810121 1 0 0.224996 0 3.825286 0 0 0.177416 0 4.101635 0 0 0.190045 0 4.114899 0 0 0.123317 0.16929 0 4.092165 0
64
+ C C16 1 0.50540660 0.12556283 0.80809050 1 0 0.224962 0 3.825136 0 0 0.177462 0 4.101479 0 0 0.19009 0 4.114733 0 0 0.123311 0.169337 0 4.092021 0
65
+ C C17 1 0.87443886 0.49454650 0.69191769 1 0 0.224944 0 3.825072 0 0 0.177505 0 4.101342 0 0 0.190133 0 4.114606 0 0 0.123294 0.169379 0 4.091883 0
66
+ C C18 1 0.77008704 0.95108291 0.11280462 1 0 -0.012391 0 3.823029 0 0 -0.039748 0 4.084253 0 0 -0.038463 0 4.10491 0 0 -0.013525 -0.040562 0 4.070227 0
67
+ C C19 1 0.04894481 0.22992493 0.38721296 1 0 -0.012416 0 3.822657 0 0 -0.039762 0 4.083868 0 0 -0.038469 0 4.104523 0 0 -0.013437 -0.040585 0 4.069837 0
68
+ C C20 1 0.22989011 0.04893358 0.88718617 1 0 -0.012072 0 3.822673 0 0 -0.039329 0 4.083881 0 0 -0.038045 0 4.104528 0 0 -0.013296 -0.040153 0 4.069869 0
69
+ C C21 1 0.95107444 0.77005333 0.61277259 1 0 -0.01229 0 3.822916 0 0 -0.039608 0 4.084145 0 0 -0.038319 0 4.104814 0 0 -0.013471 -0.040427 0 4.070115 0
70
+ C C22 1 0.72707868 0.76427751 0.05304626 1 0 -0.07841 0 3.868555 0 0 -0.098305 0 4.121202 0 0 -0.099259 0 4.144932 0 0 -0.033159 -0.097582 0 4.105057 0
71
+ C C23 1 0.23576397 0.27292117 0.44695156 1 0 -0.078639 0 3.868269 0 0 -0.098478 0 4.121014 0 0 -0.099407 0 4.14468 0 0 -0.033339 -0.097776 0 4.10494 0
72
+ C C24 1 0.27290419 0.23574153 0.94694215 1 0 -0.078692 0 3.868621 0 0 -0.098545 0 4.121204 0 0 -0.099511 0 4.14498 0 0 -0.033303 -0.09782 0 4.105061 0
73
+ C C25 1 0.76426323 0.72706825 0.55303607 1 0 -0.07874 0 3.868343 0 0 -0.098564 0 4.121042 0 0 -0.099505 0 4.144728 0 0 -0.033292 -0.097837 0 4.104899 0
74
+ N N26 1 0.54881549 0.71357409 0.10325686 1 0 -0.601251 0 3.261533 0 0 -0.520634 0 3.525387 0 0 -0.53987 0 3.54291 0 0 -0.497498 -0.507431 0 3.512956 0
75
+ N N27 1 0.28645113 0.45120643 0.39674937 1 0 -0.601095 0 3.261169 0 0 -0.520463 0 3.524982 0 0 -0.539697 0 3.542505 0 0 -0.497511 -0.507263 0 3.512557 0
76
+ N N28 1 0.45117294 0.28643425 0.89674753 1 0 -0.601039 0 3.261322 0 0 -0.520418 0 3.525151 0 0 -0.539658 0 3.542673 0 0 -0.497511 -0.507217 0 3.512727 0
77
+ N N29 1 0.71355945 0.54879435 0.60325828 1 0 -0.60114 0 3.261058 0 0 -0.520512 0 3.524815 0 0 -0.539751 0 3.542343 0 0 -0.497524 -0.507312 0 3.512394 0
78
+ N N30 1 0.62199899 0.02158052 0.20247639 1 0 -0.49532 0 3.151321 0 0 -0.428338 0 3.419625 0 0 -0.445579 0 3.436309 0 0 -0.435504 -0.416596 0 3.407933 0
79
+ N N31 1 0.97843298 0.37801058 0.29754855 1 0 -0.49511 0 3.151379 0 0 -0.428191 0 3.419818 0 0 -0.44541 0 3.436446 0 0 -0.435472 -0.416454 0 3.408153 0
80
+ N N32 1 0.37797120 0.97843103 0.79752472 1 0 -0.495381 0 3.151358 0 0 -0.428392 0 3.419599 0 0 -0.445628 0 3.436279 0 0 -0.43552 -0.416648 0 3.407905 0
81
+ N N33 1 0.02158759 0.62197422 0.70245617 1 0 -0.49525 0 3.151243 0 0 -0.428338 0 3.419606 0 0 -0.44556 0 3.436235 0 0 -0.435494 -0.416601 0 3.407939 0
qmof_database/relaxed_structures/qmof-97fc651.cif ADDED
@@ -0,0 +1,151 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH4(C3N)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.48278392
5
+ _cell_length_b 11.36970213
6
+ _cell_length_c 12.45987197
7
+ _cell_angle_alpha 90.00007767
8
+ _cell_angle_beta 100.78013257
9
+ _cell_angle_gamma 89.99994971
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH4(C3N)2
12
+ _chemical_formula_sum 'Cu8 H32 C48 N16'
13
+ _cell_volume 1180.50621722
14
+ _cell_formula_units_Z 8
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 0.01840347 0.90489921 0.54755028 1 0 0.254748 0 2.609285 0 0 0.193517 0 3.104414 0 0 0.17428 0 3.068272 0 0 0.420834 0.210309 0 3.125478 0
49
+ Cu Cu1 1 0.48159120 0.40490297 0.95245412 1 0 0.254802 0 2.608952 0 0 0.193582 0 3.104057 0 0 0.174339 0 3.067911 0 0 0.420864 0.210359 0 3.125137 0
50
+ Cu Cu2 1 0.98159254 0.09509660 0.45245509 1 0 0.254799 0 2.608919 0 0 0.193561 0 3.104024 0 0 0.174327 0 3.067884 0 0 0.42086 0.210346 0 3.125106 0
51
+ Cu Cu3 1 0.51840241 0.59509900 0.04754934 1 0 0.25475 0 2.609252 0 0 0.193503 0 3.104391 0 0 0.174264 0 3.068244 0 0 0.420821 0.210287 0 3.125444 0
52
+ Cu Cu4 1 0.86259785 0.14937801 0.81576544 1 0 0.528128 0 2.039352 0 0 0.421169 0 2.523882 0 0 0.417933 0 2.48665 0 0 0.589918 0.427414 0 2.54604 0
53
+ Cu Cu5 1 0.63740307 0.64936998 0.68423785 1 0 0.528119 0 2.039247 0 0 0.42116 0 2.523731 0 0 0.417928 0 2.486474 0 0 0.589895 0.42742 0 2.545898 0
54
+ Cu Cu6 1 0.13740417 0.85063011 0.18423910 1 0 0.528139 0 2.039303 0 0 0.421158 0 2.523788 0 0 0.417927 0 2.48655 0 0 0.589899 0.427431 0 2.545958 0
55
+ Cu Cu7 1 0.36259535 0.35062231 0.31576462 1 0 0.528124 0 2.0394 0 0 0.421148 0 2.523913 0 0 0.417905 0 2.486651 0 0 0.58993 0.4274 0 2.546068 0
56
+ H H8 1 0.78837266 0.88620074 0.17883469 1 0 0.078807 0 0.936574 0 0 0.089294 0 0.996337 0 0 0.090713 0 0.996726 0 0 0.113883 0.088153 0 0.996299 0
57
+ H H9 1 0.71163286 0.38619569 0.32116825 1 0 0.078785 0 0.936476 0 0 0.089254 0 0.996284 0 0 0.09067 0 0.996676 0 0 0.113848 0.088114 0 0.996246 0
58
+ H H10 1 0.21163056 0.11380211 0.82116599 1 0 0.078794 0 0.936551 0 0 0.089283 0 0.996318 0 0 0.090701 0 0.996708 0 0 0.113874 0.088147 0 0.996281 0
59
+ H H11 1 0.28836556 0.61379924 0.67883261 1 0 0.078828 0 0.936516 0 0 0.0893 0 0.996314 0 0 0.090719 0 0.996705 0 0 0.113886 0.088163 0 0.996276 0
60
+ H H12 1 0.53730371 0.90030751 0.03979099 1 0 0.10724 0 0.968945 0 0 0.119717 0 1.026934 0 0 0.121332 0 1.028429 0 0 0.105391 0.118549 0 1.026076 0
61
+ H H13 1 0.96269940 0.40030689 0.46020845 1 0 0.107219 0 0.968977 0 0 0.119733 0 1.026911 0 0 0.121348 0 1.028407 0 0 0.105406 0.118566 0 1.026054 0
62
+ H H14 1 0.46270071 0.09969445 0.96020743 1 0 0.107203 0 0.96898 0 0 0.119713 0 1.026927 0 0 0.121329 0 1.028422 0 0 0.105397 0.118547 0 1.026069 0
63
+ H H15 1 0.03729903 0.59969420 0.53978841 1 0 0.107196 0 0.969015 0 0 0.1197 0 1.026967 0 0 0.121315 0 1.028462 0 0 0.105404 0.118534 0 1.026109 0
64
+ H H16 1 0.82868728 0.87240134 0.79044546 1 0 0.111987 0 0.974454 0 0 0.121859 0 1.037119 0 0 0.124166 0 1.036425 0 0 0.106132 0.120033 0 1.038097 0
65
+ H H17 1 0.67131466 0.37240407 0.70955261 1 0 0.111921 0 0.974397 0 0 0.121776 0 1.037089 0 0 0.124082 0 1.036397 0 0 0.106122 0.11995 0 1.03807 0
66
+ H H18 1 0.17131715 0.12759711 0.20955376 1 0 0.111939 0 0.974393 0 0 0.121795 0 1.037089 0 0 0.124101 0 1.036395 0 0 0.106119 0.119968 0 1.038071 0
67
+ H H19 1 0.32868616 0.62759526 0.29044535 1 0 0.111958 0 0.97446 0 0 0.121852 0 1.037096 0 0 0.124163 0 1.036405 0 0 0.10615 0.120023 0 1.038076 0
68
+ H H20 1 0.06665955 0.85098603 0.94157614 1 0 0.073833 0 0.94426 0 0 0.083968 0 1.006649 0 0 0.085664 0 1.006158 0 0 0.112232 0.082665 0 1.007142 0
69
+ H H21 1 0.43334358 0.35098571 0.55842365 1 0 0.073828 0 0.944306 0 0 0.084014 0 1.006655 0 0 0.085713 0 1.006162 0 0 0.11223 0.082711 0 1.007149 0
70
+ H H22 1 0.93334367 0.14901331 0.05842454 1 0 0.073871 0 0.944237 0 0 0.08403 0 1.006601 0 0 0.085728 0 1.006108 0 0 0.112243 0.082728 0 1.007095 0
71
+ H H23 1 0.56665604 0.64901010 0.44157736 1 0 0.07383 0 0.944289 0 0 0.083988 0 1.006658 0 0 0.085686 0 1.006167 0 0 0.112235 0.082685 0 1.007152 0
72
+ H H24 1 0.36741439 0.79922289 0.91215015 1 0 0.103799 0 0.991466 0 0 0.111709 0 1.059146 0 0 0.114636 0 1.058166 0 0 0.100857 0.10956 0 1.059976 0
73
+ H H25 1 0.13258878 0.29922722 0.58784638 1 0 0.103767 0 0.991499 0 0 0.111633 0 1.059236 0 0 0.11456 0 1.058255 0 0 0.100839 0.109485 0 1.060067 0
74
+ H H26 1 0.63259123 0.20077468 0.08784843 1 0 0.10384 0 0.991478 0 0 0.11171 0 1.059196 0 0 0.114636 0 1.058217 0 0 0.100854 0.10956 0 1.060028 0
75
+ H H27 1 0.86741445 0.70077738 0.41214868 1 0 0.103848 0 0.991456 0 0 0.111756 0 1.059135 0 0 0.114682 0 1.058154 0 0 0.10087 0.109608 0 1.059966 0
76
+ H H28 1 0.62004892 0.99207818 0.69703267 1 0 0.110711 0 0.968159 0 0 0.118082 0 1.034331 0 0 0.121935 0 1.03218 0 0 0.104836 0.115251 0 1.036024 0
77
+ H H29 1 0.87994692 0.49208179 0.80296478 1 0 0.110688 0 0.968185 0 0 0.118067 0 1.034338 0 0 0.121925 0 1.032188 0 0 0.104808 0.115236 0 1.036029 0
78
+ H H30 1 0.37994471 0.00792115 0.30296357 1 0 0.110675 0 0.968201 0 0 0.118055 0 1.034352 0 0 0.121911 0 1.032202 0 0 0.104815 0.115221 0 1.036046 0
79
+ H H31 1 0.12004671 0.50792194 0.19703066 1 0 0.110747 0 0.968174 0 0 0.118113 0 1.034334 0 0 0.121968 0 1.032182 0 0 0.104824 0.115281 0 1.036026 0
80
+ H H32 1 0.12334416 0.80902260 0.76503714 1 0 0.076516 0 0.941697 0 0 0.088935 0 1.000006 0 0 0.09086 0 0.998745 0 0 0.113957 0.087458 0 1.001032 0
81
+ H H33 1 0.37665900 0.30902698 0.73496421 1 0 0.076494 0 0.941676 0 0 0.088862 0 1.000034 0 0 0.090833 0 0.998723 0 0 0.113955 0.087387 0 1.001061 0
82
+ H H34 1 0.87666026 0.19097234 0.23496610 1 0 0.076489 0 0.941683 0 0 0.088859 0 1.000041 0 0 0.09083 0 0.99873 0 0 0.113953 0.087387 0 1.001056 0
83
+ H H35 1 0.62334302 0.69097763 0.26503631 1 0 0.076584 0 0.941682 0 0 0.088965 0 1.000035 0 0 0.090915 0 0.998746 0 0 0.113978 0.087489 0 1.001052 0
84
+ H H36 1 0.36306887 0.99487420 0.56003297 1 0 0.080464 0 0.92778 0 0 0.091257 0 0.986007 0 0 0.093649 0 0.984197 0 0 0.116794 0.089381 0 0.987499 0
85
+ H H37 1 0.13692694 0.49487729 0.93996606 1 0 0.080538 0 0.927758 0 0 0.091298 0 0.986009 0 0 0.093686 0 0.984197 0 0 0.11681 0.089422 0 0.987496 0
86
+ H H38 1 0.63692595 0.00512513 0.43996583 1 0 0.080541 0 0.927806 0 0 0.091329 0 0.986031 0 0 0.093715 0 0.984217 0 0 0.116846 0.089454 0 0.987519 0
87
+ H H39 1 0.86306789 0.50512732 0.06003033 1 0 0.08056 0 0.927686 0 0 0.091342 0 0.985916 0 0 0.093736 0 0.984107 0 0 0.116831 0.089465 0 0.987408 0
88
+ C C40 1 0.93511523 0.07324127 0.59780408 1 0 -0.070107 0 3.596532 0 0 -0.08384 0 3.983159 0 0 -0.058598 0 3.96723 0 0 -0.079327 -0.102051 0 3.993619 0
89
+ C C41 1 0.56488814 0.57326087 0.90220504 1 0 -0.070108 0 3.596575 0 0 -0.083849 0 3.983206 0 0 -0.058602 0 3.967273 0 0 -0.079317 -0.102052 0 3.993649 0
90
+ C C42 1 0.06489157 0.92673783 0.40221230 1 0 -0.070104 0 3.59645 0 0 -0.083845 0 3.983089 0 0 -0.058594 0 3.967157 0 0 -0.079342 -0.10206 0 3.993539 0
91
+ C C43 1 0.43510907 0.42675781 0.09779968 1 0 -0.070101 0 3.596379 0 0 -0.083848 0 3.983025 0 0 -0.058593 0 3.967076 0 0 -0.079359 -0.102059 0 3.993474 0
92
+ C C44 1 0.87762176 0.79473864 0.59085270 1 0 -0.067371 0 3.507481 0 0 -0.074636 0 3.866835 0 0 -0.057306 0 3.861553 0 0 -0.05197 -0.086834 0 3.869554 0
93
+ C C45 1 0.62237305 0.29474345 0.90914276 1 0 -0.067508 0 3.507638 0 0 -0.074774 0 3.867003 0 0 -0.057445 0 3.86172 0 0 -0.052049 -0.086967 0 3.869719 0
94
+ C C46 1 0.12237067 0.20525630 0.40914418 1 0 -0.067532 0 3.507523 0 0 -0.0748 0 3.866895 0 0 -0.057477 0 3.861622 0 0 -0.052064 -0.086996 0 3.86961 0
95
+ C C47 1 0.37762778 0.70526292 0.09085520 1 0 -0.067408 0 3.507693 0 0 -0.074673 0 3.867042 0 0 -0.057346 0 3.861764 0 0 -0.051976 -0.086871 0 3.869752 0
96
+ C C48 1 0.79126467 0.88193232 0.09172014 1 0 0.128872 0 3.708368 0 0 0.099411 0 3.961572 0 0 0.10532 0 3.979238 0 0 0.041617 0.095447 0 3.950091 0
97
+ C C49 1 0.70873486 0.38192827 0.40828203 1 0 0.128926 0 3.70826 0 0 0.099441 0 3.961477 0 0 0.105353 0 3.97914 0 0 0.0416 0.09548 0 3.949997 0
98
+ C C50 1 0.20873495 0.11807229 0.90828088 1 0 0.128924 0 3.70836 0 0 0.099442 0 3.961583 0 0 0.105354 0 3.979248 0 0 0.041601 0.095475 0 3.950106 0
99
+ C C51 1 0.29126116 0.61806842 0.59171773 1 0 0.128864 0 3.708289 0 0 0.099395 0 3.961522 0 0 0.105304 0 3.979189 0 0 0.041591 0.09543 0 3.950045 0
100
+ C C52 1 0.65196264 0.89114363 0.01347244 1 0 -0.154202 0 3.702544 0 0 -0.173469 0 3.950766 0 0 -0.180247 0 3.971771 0 0 -0.081667 -0.169375 0 3.937119 0
101
+ C C53 1 0.84803928 0.39114312 0.48652604 1 0 -0.154194 0 3.702607 0 0 -0.173436 0 3.950858 0 0 -0.180218 0 3.971863 0 0 -0.081631 -0.169345 0 3.937214 0
102
+ C C54 1 0.34803938 0.10885746 0.98652648 1 0 -0.154162 0 3.702589 0 0 -0.173393 0 3.950854 0 0 -0.180172 0 3.97186 0 0 -0.081629 -0.1693 0 3.937207 0
103
+ C C55 1 0.15195915 0.60885621 0.51347081 1 0 -0.154148 0 3.702537 0 0 -0.173413 0 3.950757 0 0 -0.180193 0 3.971762 0 0 -0.081628 -0.169322 0 3.937114 0
104
+ C C56 1 0.66129004 0.88939753 0.90220545 1 0 0.098871 0 3.747513 0 0 0.111713 0 3.975867 0 0 0.115833 0 3.994775 0 0 0.013558 0.108828 0 3.963624 0
105
+ C C57 1 0.83871308 0.38939822 0.59779360 1 0 0.098986 0 3.747455 0 0 0.111708 0 3.975958 0 0 0.11583 0 3.994865 0 0 0.013572 0.108825 0 3.963717 0
106
+ C C58 1 0.33871438 0.11060180 0.09779377 1 0 0.09894 0 3.747451 0 0 0.11162 0 3.976014 0 0 0.115738 0 3.994923 0 0 0.013548 0.108735 0 3.963767 0
107
+ C C59 1 0.16128774 0.61060023 0.40220436 1 0 0.098977 0 3.74728 0 0 0.111802 0 3.975669 0 0 0.115923 0 3.994575 0 0 0.013607 0.108918 0 3.963427 0
108
+ C C60 1 0.81402050 0.87729864 0.87532176 1 0 -0.159572 0 3.709039 0 0 -0.180438 0 3.962697 0 0 -0.183736 0 3.977347 0 0 -0.082694 -0.179061 0 3.95394 0
109
+ C C61 1 0.68598023 0.37730123 0.62467537 1 0 -0.159514 0 3.708897 0 0 -0.180314 0 3.962602 0 0 -0.183611 0 3.977251 0 0 -0.082705 -0.17894 0 3.953852 0
110
+ C C62 1 0.18598152 0.12270157 0.12467555 1 0 -0.159494 0 3.708901 0 0 -0.180289 0 3.962598 0 0 -0.183584 0 3.977246 0 0 -0.082651 -0.178915 0 3.953847 0
111
+ C C63 1 0.31401820 0.62269722 0.37532068 1 0 -0.159637 0 3.708967 0 0 -0.180495 0 3.962605 0 0 -0.183803 0 3.977264 0 0 -0.082796 -0.179118 0 3.953852 0
112
+ C C64 1 0.94650242 0.86404501 0.95881972 1 0 0.128862 0 3.70575 0 0 0.101865 0 3.951984 0 0 0.107339 0 3.968793 0 0 0.042435 0.098246 0 3.941154 0
113
+ C C65 1 0.55349952 0.36404669 0.54117915 1 0 0.128838 0 3.705848 0 0 0.101761 0 3.95209 0 0 0.107228 0 3.968903 0 0 0.042448 0.098143 0 3.941261 0
114
+ C C66 1 0.05349960 0.13595520 0.04118000 1 0 0.128804 0 3.705773 0 0 0.101782 0 3.951993 0 0 0.107255 0 3.968802 0 0 0.042407 0.098163 0 3.941162 0
115
+ C C67 1 0.44649890 0.63595088 0.45881851 1 0 0.128919 0 3.705688 0 0 0.101889 0 3.951937 0 0 0.107358 0 3.968751 0 0 0.042489 0.098272 0 3.941104 0
116
+ C C68 1 0.51499972 0.89600543 0.81743193 1 0 0.093084 0 3.752444 0 0 0.103813 0 3.982265 0 0 0.108834 0 4.00113 0 0 0.012011 0.100307 0 3.969935 0
117
+ C C69 1 0.98500340 0.39600878 0.68256713 1 0 0.093118 0 3.752463 0 0 0.103869 0 3.982308 0 0 0.108891 0 4.001173 0 0 0.012047 0.100363 0 3.969979 0
118
+ C C70 1 0.48500470 0.10399214 0.18256730 1 0 0.093163 0 3.752432 0 0 0.103926 0 3.982271 0 0 0.108946 0 4.001134 0 0 0.012057 0.100418 0 3.969937 0
119
+ C C71 1 0.01499743 0.60399494 0.31743003 1 0 0.093197 0 3.752362 0 0 0.103886 0 3.982237 0 0 0.108909 0 4.001098 0 0 0.012018 0.100377 0 3.969908 0
120
+ C C72 1 0.37155952 0.84548526 0.83613283 1 0 -0.148675 0 3.709666 0 0 -0.165507 0 3.953248 0 0 -0.173007 0 3.975378 0 0 -0.080409 -0.160776 0 3.93878 0
121
+ C C73 1 0.12844481 0.34549059 0.66386631 1 0 -0.14867 0 3.709703 0 0 -0.165468 0 3.953308 0 0 -0.172971 0 3.97545 0 0 -0.080414 -0.160739 0 3.938846 0
122
+ C C74 1 0.62844730 0.15451055 0.16386751 1 0 -0.148786 0 3.709813 0 0 -0.16556 0 3.953364 0 0 -0.173063 0 3.97551 0 0 -0.080419 -0.16083 0 3.9389 0
123
+ C C75 1 0.87155602 0.65451402 0.33613165 1 0 -0.148834 0 3.709834 0 0 -0.165652 0 3.953417 0 0 -0.173153 0 3.975552 0 0 -0.080443 -0.160923 0 3.93895 0
124
+ C C76 1 0.51274665 0.95017300 0.71587507 1 0 -0.152897 0 3.692623 0 0 -0.169622 0 3.936956 0 0 -0.175112 0 3.954556 0 0 -0.078454 -0.166393 0 3.925778 0
125
+ C C77 1 0.98725163 0.45017738 0.78412263 1 0 -0.152953 0 3.692566 0 0 -0.169667 0 3.93688 0 0 -0.175165 0 3.954481 0 0 -0.078464 -0.166439 0 3.925704 0
126
+ C C78 1 0.48725058 0.04982545 0.28412243 1 0 -0.152876 0 3.692707 0 0 -0.169595 0 3.937024 0 0 -0.175089 0 3.954622 0 0 -0.078445 -0.166368 0 3.925848 0
127
+ C C79 1 0.01274560 0.54982634 0.21587326 1 0 -0.153005 0 3.692716 0 0 -0.1697 0 3.937036 0 0 -0.175192 0 3.954634 0 0 -0.078459 -0.166473 0 3.925858 0
128
+ C C80 1 0.23592958 0.84994183 0.75466512 1 0 0.109444 0 3.711717 0 0 0.080954 0 3.963229 0 0 0.086256 0 3.980561 0 0 0.03888 0.077474 0 3.951948 0
129
+ C C81 1 0.26407474 0.34994894 0.74533562 1 0 0.109435 0 3.711804 0 0 0.081 0 3.963326 0 0 0.086265 0 3.980647 0 0 0.03887 0.077514 0 3.952048 0
130
+ C C82 1 0.76407604 0.15005135 0.24533746 1 0 0.109434 0 3.711856 0 0 0.080982 0 3.963377 0 0 0.086248 0 3.980698 0 0 0.038874 0.077499 0 3.952098 0
131
+ C C83 1 0.73592728 0.65005655 0.25466570 1 0 0.109442 0 3.711915 0 0 0.080962 0 3.963405 0 0 0.086246 0 3.980734 0 0 0.03887 0.077485 0 3.952123 0
132
+ C C84 1 0.37031274 0.95222230 0.63932743 1 0 0.122032 0 3.690728 0 0 0.095993 0 3.935903 0 0 0.101367 0 3.952879 0 0 0.045861 0.092408 0 3.924961 0
133
+ C C85 1 0.12968791 0.45222704 0.86067137 1 0 0.121928 0 3.690662 0 0 0.095934 0 3.935837 0 0 0.101315 0 3.952803 0 0 0.045823 0.092349 0 3.924891 0
134
+ C C86 1 0.62968569 0.04777439 0.36067183 1 0 0.121843 0 3.690828 0 0 0.09582 0 3.936016 0 0 0.101202 0 3.95298 0 0 0.045755 0.092231 0 3.925074 0
135
+ C C87 1 0.87031052 0.54777669 0.13932549 1 0 0.121962 0 3.690724 0 0 0.095919 0 3.935863 0 0 0.101287 0 3.952843 0 0 0.045826 0.092332 0 3.924921 0
136
+ N N88 1 0.89780769 0.09815844 0.68181148 1 0 -0.435047 0 3.346162 0 0 -0.366376 0 3.701042 0 0 -0.380512 0 3.69788 0 0 -0.455793 -0.3572 0 3.70233 0
137
+ N N89 1 0.60219686 0.59815591 0.81819542 1 0 -0.435041 0 3.346094 0 0 -0.366367 0 3.700942 0 0 -0.380507 0 3.697776 0 0 -0.455785 -0.357197 0 3.702232 0
138
+ N N90 1 0.10219672 0.90184441 0.31819336 1 0 -0.435096 0 3.345936 0 0 -0.36642 0 3.700791 0 0 -0.380563 0 3.697626 0 0 -0.455796 -0.35725 0 3.702084 0
139
+ N N91 1 0.39780034 0.40184254 0.18181332 1 0 -0.43507 0 3.34592 0 0 -0.366386 0 3.700787 0 0 -0.380522 0 3.697608 0 0 -0.45577 -0.357213 0 3.702066 0
140
+ N N92 1 0.79257250 0.72776860 0.62469428 1 0 -0.455909 0 3.369026 0 0 -0.390985 0 3.72427 0 0 -0.40376 0 3.722784 0 0 -0.463405 -0.382827 0 3.724277 0
141
+ N N93 1 0.70742476 0.22777506 0.87530302 1 0 -0.455781 0 3.369255 0 0 -0.390858 0 3.724502 0 0 -0.403633 0 3.723033 0 0 -0.463326 -0.382694 0 3.7245 0
142
+ N N94 1 0.20742352 0.27222458 0.37530307 1 0 -0.455735 0 3.369133 0 0 -0.390807 0 3.72437 0 0 -0.403578 0 3.722882 0 0 -0.463306 -0.382641 0 3.724359 0
143
+ N N95 1 0.29257607 0.77223131 0.12469575 1 0 -0.455895 0 3.369212 0 0 -0.390967 0 3.724441 0 0 -0.403744 0 3.722961 0 0 -0.463412 -0.382814 0 3.724449 0
144
+ N N96 1 0.23349653 0.90262651 0.65751464 1 0 -0.256633 0 3.343144 0 0 -0.19147 0 3.624434 0 0 -0.200835 0 3.636006 0 0 -0.348244 -0.186015 0 3.616921 0
145
+ N N97 1 0.26650655 0.40263201 0.84248681 1 0 -0.256542 0 3.343208 0 0 -0.191415 0 3.6245 0 0 -0.200779 0 3.636081 0 0 -0.348204 -0.185952 0 3.616985 0
146
+ N N98 1 0.76650548 0.09736930 0.34248909 1 0 -0.256505 0 3.34318 0 0 -0.191365 0 3.624475 0 0 -0.200732 0 3.63606 0 0 -0.348216 -0.185907 0 3.616961 0
147
+ N N99 1 0.73349427 0.59737172 0.15751516 1 0 -0.256677 0 3.343256 0 0 -0.191461 0 3.624469 0 0 -0.200826 0 3.636048 0 0 -0.348249 -0.186009 0 3.616955 0
148
+ N N100 1 0.93707426 0.86702332 0.06559703 1 0 -0.306983 0 3.35708 0 0 -0.236897 0 3.647576 0 0 -0.246993 0 3.655787 0 0 -0.35722 -0.230944 0 3.642301 0
149
+ N N101 1 0.56292768 0.36702030 0.43440222 1 0 -0.307042 0 3.357089 0 0 -0.236893 0 3.647564 0 0 -0.246982 0 3.655768 0 0 -0.357219 -0.230933 0 3.642281 0
150
+ N N102 1 0.06292776 0.13298216 0.93440189 1 0 -0.307085 0 3.357162 0 0 -0.236985 0 3.647676 0 0 -0.24708 0 3.655892 0 0 -0.357248 -0.231024 0 3.642391 0
151
+ N N103 1 0.43707314 0.63297551 0.56559735 1 0 -0.307078 0 3.356963 0 0 -0.236997 0 3.64749 0 0 -0.247089 0 3.655696 0 0 -0.357257 -0.231039 0 3.642213 0
qmof_database/relaxed_structures/qmof-9911345.cif ADDED
@@ -0,0 +1,106 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH24C18(N5O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.76520145
5
+ _cell_length_b 9.33373068
6
+ _cell_length_c 9.44210943
7
+ _cell_angle_alpha 61.80672622
8
+ _cell_angle_beta 75.41107629
9
+ _cell_angle_gamma 68.42681728
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH24C18(N5O3)2
12
+ _chemical_formula_sum 'Cd1 H24 C18 N10 O6'
13
+ _cell_volume 558.34759872
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 0.50000002 0.00000146 0.99999769 1 0 1.075538 0 1.684014 0 0 0.868126 0 2.121773 0 0 0.92114 0 2.078974 0 0 0.784393 0.830574 0 2.149858 0
49
+ H H1 1 0.16124298 0.07421726 0.78740345 1 0 0.110157 0 0.967822 0 0 0.117574 0 1.032435 0 0 0.120315 0 1.030403 0 0 0.116859 0.115725 0 1.033657 0
50
+ H H2 1 0.83875007 0.92578492 0.21259849 1 0 0.110152 0 0.967809 0 0 0.117536 0 1.032466 0 0 0.120273 0 1.03043 0 0 0.11687 0.115688 0 1.033683 0
51
+ H H3 1 0.17587390 0.20024242 0.45455980 1 0 0.126169 0 0.972974 0 0 0.134505 0 1.035082 0 0 0.13818 0 1.032146 0 0 0.120982 0.131822 0 1.037299 0
52
+ H H4 1 0.82411871 0.79976105 0.54543951 1 0 0.126106 0 0.97298 0 0 0.134446 0 1.035101 0 0 0.138122 0 1.032164 0 0 0.12095 0.131764 0 1.037316 0
53
+ H H5 1 0.68895082 0.36239633 0.51136650 1 0 0.125776 0 0.935756 0 0 0.149607 0 0.989823 0 0 0.15158 0 0.989389 0 0 0.097155 0.148205 0 0.990427 0
54
+ H H6 1 0.31104631 0.63760463 0.48862345 1 0 0.125815 0 0.935773 0 0 0.149642 0 0.989844 0 0 0.151617 0 0.989411 0 0 0.097189 0.148246 0 0.990442 0
55
+ H H7 1 0.81419387 0.16700018 0.49773416 1 0 0.140764 0 0.956968 0 0 0.155902 0 1.023528 0 0 0.158977 0 1.021198 0 0 0.099558 0.15381 0 1.025172 0
56
+ H H8 1 0.18580124 0.83299446 0.50226341 1 0 0.140759 0 0.956979 0 0 0.155917 0 1.023522 0 0 0.158996 0 1.02119 0 0 0.099576 0.153826 0 1.025168 0
57
+ H H9 1 0.75488003 0.17679972 0.68910673 1 0 0.13455 0 0.981269 0 0 0.151007 0 1.045461 0 0 0.152501 0 1.046486 0 0 0.100818 0.149975 0 1.044765 0
58
+ H H10 1 0.24511735 0.82320113 0.31089274 1 0 0.134649 0 0.98138 0 0 0.151091 0 1.045574 0 0 0.152597 0 1.046592 0 0 0.100883 0.15006 0 1.044879 0
59
+ H H11 1 0.65399431 0.24714283 0.28379557 1 0 0.096992 0 0.970312 0 0 0.107129 0 1.036767 0 0 0.107987 0 1.036527 0 0 0.132205 0.105987 0 1.03719 0
60
+ H H12 1 0.34600428 0.75285417 0.71620860 1 0 0.096999 0 0.970287 0 0 0.107143 0 1.03674 0 0 0.107995 0 1.036498 0 0 0.132209 0.106006 0 1.037175 0
61
+ H H13 1 0.45064641 0.23314660 0.24280737 1 0 0.10514 0 0.931546 0 0 0.113004 0 0.999272 0 0 0.114296 0 0.998319 0 0 0.132177 0.110782 0 1.001256 0
62
+ H H14 1 0.54935056 0.76685554 0.75719054 1 0 0.105175 0 0.931519 0 0 0.113038 0 0.999251 0 0 0.114326 0 0.998296 0 0 0.132194 0.110824 0 1.001242 0
63
+ H H15 1 0.15514385 0.50031642 0.18881745 1 0 0.127136 0 0.95709 0 0 0.140009 0 1.012891 0 0 0.14261 0 1.011817 0 0 0.125053 0.138185 0 1.013722 0
64
+ H H16 1 0.84486245 0.49968664 0.81119068 1 0 0.127088 0 0.957074 0 0 0.140026 0 1.012779 0 0 0.142627 0 1.011705 0 0 0.125044 0.138203 0 1.01361 0
65
+ H H17 1 0.14367300 0.83995297 0.02109875 1 0 0.105806 0 0.98068 0 0 0.109387 0 1.053214 0 0 0.112512 0 1.050408 0 0 0.112603 0.107083 0 1.055296 0
66
+ H H18 1 0.85632757 0.16004649 0.97890596 1 0 0.105786 0 0.980688 0 0 0.109364 0 1.053235 0 0 0.112488 0 1.05043 0 0 0.112602 0.10706 0 1.055316 0
67
+ H H19 1 0.81073043 0.60537439 0.06095212 1 0 0.138016 0 0.973602 0 0 0.153191 0 1.039664 0 0 0.155451 0 1.038862 0 0 0.097814 0.151651 0 1.040179 0
68
+ H H20 1 0.18927445 0.39461878 0.93904502 1 0 0.138043 0 0.973551 0 0 0.153201 0 1.03964 0 0 0.155461 0 1.038839 0 0 0.097814 0.151662 0 1.040154 0
69
+ H H21 1 0.80552490 0.40407594 0.22170561 1 0 0.124494 0 0.998354 0 0 0.13672 0 1.070181 0 0 0.139075 0 1.069171 0 0 0.094072 0.134983 0 1.070972 0
70
+ H H22 1 0.19448380 0.59592220 0.77828732 1 0 0.124553 0 0.998305 0 0 0.136765 0 1.070149 0 0 0.139119 0 1.069141 0 0 0.094102 0.135027 0 1.070943 0
71
+ H H23 1 0.75053825 0.58540854 0.26164397 1 0 0.128289 0 0.952586 0 0 0.147777 0 1.012202 0 0 0.149747 0 1.012004 0 0 0.095465 0.146178 0 1.012803 0
72
+ H H24 1 0.24946928 0.41459344 0.73834532 1 0 0.128444 0 0.95256 0 0 0.147929 0 1.012137 0 0 0.149902 0 1.011935 0 0 0.095547 0.146318 0 1.012749 0
73
+ C C25 1 0.26686263 0.12186438 0.69536637 1 0 0.000806 0 3.778909 0 0 -0.034644 0 4.052089 0 0 -0.032316 0 4.072263 0 0 -0.01369 -0.036352 0 4.038102 0
74
+ C C26 1 0.73313018 0.87813402 0.30463631 1 0 0.000857 0 3.779029 0 0 -0.034565 0 4.052217 0 0 -0.032228 0 4.072385 0 0 -0.013692 -0.036273 0 4.038229 0
75
+ C C27 1 0.26974499 0.18533651 0.53156001 1 0 -0.062086 0 3.672476 0 0 -0.106871 0 3.938495 0 0 -0.105356 0 3.956465 0 0 -0.008642 -0.107686 0 3.926806 0
76
+ C C28 1 0.73025039 0.81466189 0.46843787 1 0 -0.062109 0 3.672627 0 0 -0.106899 0 3.938661 0 0 -0.105382 0 3.956625 0 0 -0.008642 -0.107712 0 3.926968 0
77
+ C C29 1 0.52745946 0.18991516 0.59289950 1 0 0.377666 0 3.676288 0 0 0.350724 0 3.95071 0 0 0.367084 0 3.965272 0 0 0.215768 0.339868 0 3.940825 0
78
+ C C30 1 0.47253433 0.81008448 0.40710345 1 0 0.37756 0 3.676335 0 0 0.350753 0 3.950607 0 0 0.367113 0 3.965171 0 0 0.215748 0.339888 0 3.940738 0
79
+ C C31 1 0.70616300 0.22494463 0.57145775 1 0 -0.401562 0 3.69877 0 0 -0.480896 0 3.936771 0 0 -0.4855 0 3.942905 0 0 -0.242682 -0.47758 0 3.932528 0
80
+ C C32 1 0.29383136 0.77505255 0.42853880 1 0 -0.401657 0 3.699009 0 0 -0.481028 0 3.936993 0 0 -0.48565 0 3.943107 0 0 -0.242783 -0.477715 0 3.932752 0
81
+ C C33 1 0.50199122 0.28921007 0.29672761 1 0 0.091822 0 3.597514 0 0 0.019557 0 3.832829 0 0 0.028038 0 3.842867 0 0 0.054696 0.014528 0 3.826529 0
82
+ C C34 1 0.49800826 0.71078822 0.70327260 1 0 0.09179 0 3.597526 0 0 0.019544 0 3.832848 0 0 0.02805 0 3.842854 0 0 0.054698 0.014474 0 3.826613 0
83
+ C C35 1 0.25955280 0.56360128 0.16109335 1 0 -0.069818 0 3.673538 0 0 -0.113793 0 3.938245 0 0 -0.112877 0 3.957763 0 0 -0.010877 -0.114809 0 3.925646 0
84
+ C C36 1 0.74045117 0.43640059 0.83891479 1 0 -0.069702 0 3.673259 0 0 -0.113692 0 3.937933 0 0 -0.112783 0 3.957463 0 0 -0.010812 -0.11471 0 3.925331 0
85
+ C C37 1 0.25781973 0.73019088 0.07723336 1 0 0.007099 0 3.777898 0 0 -0.028933 0 4.055611 0 0 -0.026187 0 4.075427 0 0 -0.010251 -0.030461 0 4.041878 0
86
+ C C38 1 0.74218539 0.26981104 0.92276708 1 0 0.006981 0 3.77774 0 0 -0.029067 0 4.055492 0 0 -0.026322 0 4.075312 0 0 -0.010316 -0.030592 0 4.041755 0
87
+ C C39 1 0.53914653 0.58630576 0.15307636 1 0 0.37881 0 3.676208 0 0 0.354682 0 3.945877 0 0 0.371422 0 3.96007 0 0 0.215844 0.343553 0 3.935985 0
88
+ C C40 1 0.46085864 0.41369116 0.84692215 1 0 0.378687 0 3.676177 0 0 0.354611 0 3.945791 0 0 0.371351 0 3.959987 0 0 0.215736 0.343472 0 3.935913 0
89
+ C C41 1 0.73725818 0.54100762 0.17691339 1 0 -0.411156 0 3.71933 0 0 -0.491587 0 3.964075 0 0 -0.495985 0 3.968961 0 0 -0.245306 -0.488215 0 3.960793 0
90
+ C C42 1 0.26274461 0.45898811 0.82308302 1 0 -0.411352 0 3.719316 0 0 -0.491806 0 3.96409 0 0 -0.496206 0 3.968972 0 0 -0.24538 -0.488416 0 3.960828 0
91
+ N N43 1 0.90658098 0.85487814 0.81761029 1 0 0.693959 0 4.15571 0 0 0.726683 0 4.448661 0 0 0.752563 0 4.454925 0 0 0.100403 0.707821 0 4.444777 0
92
+ N N44 1 0.09342146 0.14512383 0.18239072 1 0 0.693922 0 4.155922 0 0 0.726646 0 4.448872 0 0 0.752529 0 4.455138 0 0 0.100382 0.707782 0 4.444989 0
93
+ N N45 1 0.42735814 0.12392885 0.73245127 1 0 -0.450162 0 3.199376 0 0 -0.377331 0 3.475017 0 0 -0.399643 0 3.492714 0 0 -0.355927 -0.360871 0 3.461443 0
94
+ N N46 1 0.57263584 0.87607459 0.26754882 1 0 -0.45015 0 3.199309 0 0 -0.377351 0 3.474905 0 0 -0.399665 0 3.4926 0 0 -0.355937 -0.360887 0 3.461333 0
95
+ N N47 1 0.43511170 0.22776264 0.46761652 1 0 -0.135602 0 3.497536 0 0 -0.051177 0 3.724055 0 0 -0.067032 0 3.748425 0 0 -0.246012 -0.041069 0 3.707914 0
96
+ N N48 1 0.56488585 0.77223315 0.53238526 1 0 -0.135542 0 3.497671 0 0 -0.051188 0 3.724202 0 0 -0.067048 0 3.748569 0 0 -0.246 -0.041065 0 3.708074 0
97
+ N N49 1 0.43771254 0.47331271 0.20910547 1 0 -0.130169 0 3.500265 0 0 -0.045421 0 3.72402 0 0 -0.061319 0 3.748652 0 0 -0.241579 -0.034572 0 3.70736 0
98
+ N N50 1 0.56229111 0.52668541 0.79090023 1 0 -0.13009 0 3.500123 0 0 -0.045402 0 3.723941 0 0 -0.061307 0 3.748571 0 0 -0.241565 -0.034538 0 3.707299 0
99
+ N N51 1 0.43159344 0.74321742 0.07227430 1 0 -0.449735 0 3.161544 0 0 -0.379319 0 3.43673 0 0 -0.401308 0 3.453283 0 0 -0.355337 -0.364262 0 3.424682 0
100
+ N N52 1 0.56841331 0.25678323 0.92772319 1 0 -0.449633 0 3.161411 0 0 -0.379229 0 3.436607 0 0 -0.401202 0 3.453117 0 0 -0.355293 -0.36417 0 3.424562 0
101
+ O O53 1 0.83992853 0.91108505 0.92695255 1 0 -0.505745 0 1.807032 0 0 -0.47308 0 2.039591 0 0 -0.491147 0 2.032031 0 0 -0.203562 -0.460739 0 2.045456 0
102
+ O O54 1 0.16007490 0.08891816 0.07304873 1 0 -0.505786 0 1.807161 0 0 -0.473104 0 2.039714 0 0 -0.491175 0 2.032178 0 0 -0.20355 -0.46076 0 2.045574 0
103
+ O O55 1 0.82277602 0.77483615 0.79581560 1 0 -0.477822 0 1.790351 0 0 -0.47083 0 2.011199 0 0 -0.483318 0 2.00505 0 0 -0.191088 -0.461362 0 2.015509 0
104
+ O O56 1 0.17722221 0.22517098 0.20418289 1 0 -0.477868 0 1.790454 0 0 -0.470865 0 2.011298 0 0 -0.483356 0 2.005153 0 0 -0.19114 -0.461392 0 2.015597 0
105
+ O O57 1 0.05537612 0.88076989 0.73425709 1 0 -0.457375 0 1.805809 0 0 -0.447635 0 2.024999 0 0 -0.460921 0 2.020656 0 0 -0.178701 -0.437468 0 2.027908 0
106
+ O O58 1 0.94462920 0.11922696 0.26574672 1 0 -0.457235 0 1.805741 0 0 -0.447522 0 2.024949 0 0 -0.46081 0 2.02061 0 0 -0.178643 -0.437356 0 2.027858 0
qmof_database/relaxed_structures/qmof-9a67fd7.cif ADDED
@@ -0,0 +1,160 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_UH8C9SNO8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.85505509
5
+ _cell_length_b 12.02455122
6
+ _cell_length_c 13.31820000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 94.59304113
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural UH8C9SNO8
12
+ _chemical_formula_sum 'U4 H32 C36 S4 N4 O32'
13
+ _cell_volume 1253.91099858
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
+ U U0 1 0.99363722 0.28829101 0.60341065 1 0 2.537543 0 4.112669 0 0 2.602316 0 4.760269 0 0 2.707623 0 4.724454 0 2.952318 0 2.19706 2.526972 0 4.786637 0
50
+ U U1 1 0.00636412 0.78829221 0.89658911 1 0 2.537599 0 4.11239 0 0 2.602345 0 4.759992 0 0 2.707649 0 4.724171 0 2.952264 0 2.197074 2.527011 0 4.786348 0
51
+ U U2 1 0.00636540 0.71170723 0.39658992 1 0 2.537589 0 4.112436 0 0 2.602288 0 4.760078 0 0 2.707579 0 4.724276 0 2.952403 0 2.197049 2.526954 0 4.786421 0
52
+ U U3 1 0.99363467 0.21170852 0.10340978 1 0 2.537638 0 4.112674 0 0 2.602362 0 4.760289 0 0 2.707651 0 4.724496 0 2.952337 0 2.197114 2.527055 0 4.786599 0
53
+ H H4 1 0.02179230 0.04565576 0.66503790 1 0 0.445414 0 0.839235 0 0 0.423504 0 0.887623 0 0 0.434996 0 0.871101 0 0.652002 0 0.313803 0.415221 0 0.899514 0
54
+ H H5 1 0.97821032 0.54565612 0.83496268 1 0 0.445435 0 0.83917 0 0 0.423516 0 0.887604 0 0 0.435008 0 0.871083 0 0.652034 0 0.313783 0.415231 0 0.899497 0
55
+ H H6 1 0.97821032 0.95434331 0.33496268 1 0 0.445444 0 0.839129 0 0 0.423525 0 0.887583 0 0 0.435017 0 0.871062 0 0.652028 0 0.313794 0.415239 0 0.899477 0
56
+ H H7 1 0.02179230 0.45434461 0.16503790 1 0 0.44542 0 0.839222 0 0 0.423506 0 0.887619 0 0 0.434998 0 0.871097 0 0.652005 0 0.3138 0.415223 0 0.89951 0
57
+ H H8 1 0.82042017 0.06966913 0.62263124 1 0 0.394504 0 0.919515 0 0 0.354831 0 1.001017 0 0 0.36828 0 0.982341 0 0.65084 0 0.291381 0.34534 0 1.014134 0
58
+ H H9 1 0.17958246 0.56967032 0.87737008 1 0 0.394511 0 0.919479 0 0 0.354857 0 1.000968 0 0 0.368306 0 0.982293 0 0.650835 0 0.291396 0.345365 0 1.014086 0
59
+ H H10 1 0.17958246 0.93032994 0.37737008 1 0 0.394525 0 0.919435 0 0 0.35485 0 1.000976 0 0 0.368298 0 0.982301 0 0.650833 0 0.291397 0.345358 0 1.014094 0
60
+ H H11 1 0.82042017 0.43033041 0.12263124 1 0 0.394503 0 0.919509 0 0 0.354834 0 1.001012 0 0 0.368283 0 0.982337 0 0.650842 0 0.291377 0.345343 0 1.014129 0
61
+ H H12 1 0.52375470 0.13684669 0.31896128 1 0 0.108278 0 0.953394 0 0 0.116461 0 1.015773 0 0 0.119103 0 1.015818 0 0.134747 0 0.110653 0.114583 0 1.015743 0
62
+ H H13 1 0.47624792 0.63684788 0.18103780 1 0 0.108267 0 0.9534 0 0 0.11644 0 1.015781 0 0 0.11908 0 1.015827 0 0.134769 0 0.110648 0.114539 0 1.015775 0
63
+ H H14 1 0.47624792 0.86315321 0.68103780 1 0 0.108273 0 0.953411 0 0 0.116458 0 1.015781 0 0 0.119099 0 1.015827 0 0.134745 0 0.110654 0.114553 0 1.01578 0
64
+ H H15 1 0.52375087 0.36315201 0.81896110 1 0 0.108261 0 0.953395 0 0 0.116436 0 1.015775 0 0 0.119078 0 1.015819 0 0.134765 0 0.110643 0.114525 0 1.015781 0
65
+ H H16 1 0.27432909 0.26385018 0.32528325 1 0 0.111407 0 0.966402 0 0 0.120062 0 1.026364 0 0 0.123747 0 1.024138 0 0.123378 0 0.113138 0.117353 0 1.028097 0
66
+ H H17 1 0.72567353 0.76385138 0.17471582 1 0 0.111443 0 0.966333 0 0 0.120078 0 1.026336 0 0 0.123761 0 1.024106 0 0.123366 0 0.113129 0.117369 0 1.02807 0
67
+ H H18 1 0.72567226 0.73614972 0.67471501 1 0 0.111451 0 0.966374 0 0 0.120081 0 1.026371 0 0 0.123764 0 1.024143 0 0.123366 0 0.113146 0.117373 0 1.028106 0
68
+ H H19 1 0.27432654 0.23614769 0.82528313 1 0 0.111427 0 0.966356 0 0 0.120056 0 1.026357 0 0 0.123738 0 1.024129 0 0.123365 0 0.11313 0.117347 0 1.028092 0
69
+ H H20 1 0.32163153 0.46784449 0.35017130 1 0 0.114021 0 0.938464 0 0 0.122297 0 0.998458 0 0 0.126162 0 0.995466 0 0.101428 0 0.115076 0.119536 0 1.000651 0
70
+ H H21 1 0.67836854 0.96784568 0.14982690 1 0 0.114034 0 0.938458 0 0 0.122313 0 0.998446 0 0 0.126177 0 0.995454 0 0.101397 0 0.115056 0.119551 0 1.000642 0
71
+ H H22 1 0.67836854 0.53215541 0.64982615 1 0 0.114032 0 0.938472 0 0 0.122316 0 0.998454 0 0 0.12618 0 0.995461 0 0.101398 0 0.115075 0.119554 0 1.000649 0
72
+ H H23 1 0.32163153 0.03215338 0.85017130 1 0 0.114 0 0.93849 0 0 0.122298 0 0.998466 0 0 0.126162 0 0.995475 0 0.101399 0 0.115071 0.119536 0 1.00066 0
73
+ H H24 1 0.61771205 0.54200276 0.37050583 1 0 0.11177 0 0.939679 0 0 0.121853 0 0.997999 0 0 0.125168 0 0.996141 0 0.134535 0 0.119143 0.119554 0 0.999397 0
74
+ H H25 1 0.38228930 0.04200240 0.12949318 1 0 0.111753 0 0.939729 0 0 0.121842 0 0.998034 0 0 0.125157 0 0.996177 0 0.134523 0 0.119145 0.119544 0 0.99943 0
75
+ H H26 1 0.38228802 0.45799797 0.62949312 1 0 0.111731 0 0.9397 0 0 0.121818 0 0.998017 0 0 0.125132 0 0.996159 0 0.134525 0 0.119119 0.119519 0 0.999414 0
76
+ H H27 1 0.61771333 0.95799667 0.87050514 1 0 0.111748 0 0.93971 0 0 0.121839 0 0.99802 0 0 0.125154 0 0.996162 0 0.134511 0 0.119143 0.119539 0 0.999419 0
77
+ H H28 1 0.49297498 0.34088590 0.11286203 1 0 0.108438 0 0.933236 0 0 0.118862 0 0.988218 0 0 0.121137 0 0.987338 0 0.145398 0 0.130009 0.11732 0 0.988939 0
78
+ H H29 1 0.50702381 0.84088460 0.38713686 1 0 0.108425 0 0.933233 0 0 0.118852 0 0.988217 0 0 0.121127 0 0.987338 0 0.14536 0 0.130009 0.11731 0 0.988937 0
79
+ H H30 1 0.50702381 0.65911566 0.88713686 1 0 0.108415 0 0.933232 0 0 0.118843 0 0.988214 0 0 0.121118 0 0.987335 0 0.145348 0 0.13 0.117302 0 0.988933 0
80
+ H H31 1 0.49297498 0.15911446 0.61286279 1 0 0.108434 0 0.933256 0 0 0.11886 0 0.988233 0 0 0.121135 0 0.987354 0 0.145384 0 0.130012 0.117319 0 0.988953 0
81
+ H H32 1 0.76545984 0.60286325 0.99971967 1 0 0.097162 0 0.972128 0 0 0.101213 0 1.039818 0 0 0.104294 0 1.037417 0 0.127463 0 0.126097 0.098967 0 1.041726 0
82
+ H H33 1 0.23454023 0.10286538 0.50028079 1 0 0.097247 0 0.972025 0 0 0.101243 0 1.039802 0 0 0.104326 0 1.037397 0 0.127442 0 0.126095 0.098997 0 1.041709 0
83
+ H H34 1 0.23453895 0.39713582 0.00027997 1 0 0.097236 0 0.972038 0 0 0.101249 0 1.03979 0 0 0.104331 0 1.037387 0 0.12745 0 0.126111 0.099003 0 1.041698 0
84
+ H H35 1 0.76545984 0.89713785 0.49971967 1 0 0.09716 0 0.972166 0 0 0.101227 0 1.039829 0 0 0.104311 0 1.037421 0 0.127469 0 0.126102 0.098981 0 1.041738 0
85
+ C C36 1 0.90755617 0.43452349 0.38882412 1 0 0.726533 0 3.805927 0 0 0.694763 0 4.096968 0 0 0.736283 0 4.080231 0 1.604398 0 0.25846 0.665941 0 4.107577 0
86
+ C C37 1 0.09244390 0.93452469 0.11117634 1 0 0.726446 0 3.805985 0 0 0.694688 0 4.097041 0 0 0.736224 0 4.080273 0 1.604396 0 0.258357 0.665866 0 4.107649 0
87
+ C C38 1 0.09244646 0.56547557 0.61117946 1 0 0.726553 0 3.805911 0 0 0.694758 0 4.097019 0 0 0.736296 0 4.080248 0 1.604763 0 0.258369 0.665935 0 4.107629 0
88
+ C C39 1 0.90755489 0.06547687 0.88882331 1 0 0.726487 0 3.805891 0 0 0.694726 0 4.096949 0 0 0.736243 0 4.080221 0 1.604386 0 0.258401 0.665905 0 4.107558 0
89
+ C C40 1 0.73720890 0.38178306 0.36348127 1 0 -0.067645 0 3.734671 0 0 -0.057663 0 3.967929 0 0 -0.063025 0 3.988719 0 -0.003904 0 0.001771 -0.054121 0 3.954091 0
90
+ C C41 1 0.26279116 0.88178426 0.13651844 1 0 -0.067598 0 3.734551 0 0 -0.057638 0 3.967829 0 0 -0.063006 0 3.988622 0 -0.004096 0 0.001796 -0.054095 0 3.953991 0
91
+ C C42 1 0.26279372 0.61821600 0.63652231 1 0 -0.067701 0 3.734748 0 0 -0.057716 0 3.96801 0 0 -0.063089 0 3.988798 0 -0.004068 0 0.001763 -0.05417 0 3.95417 0
92
+ C C43 1 0.73720763 0.11821647 0.86348121 1 0 -0.067617 0 3.734517 0 0 -0.057644 0 3.967795 0 0 -0.063004 0 3.988586 0 -0.004099 0 0.00178 -0.054101 0 3.953959 0
93
+ C C44 1 0.70848286 0.26658126 0.35015596 1 0 -0.145254 0 3.727947 0 0 -0.132543 0 3.982544 0 0 -0.13977 0 4.005527 0 -0.122876 0 -0.003964 -0.12769 0 3.967098 0
94
+ C C45 1 0.29151848 0.76658162 0.14984456 1 0 -0.145224 0 3.727859 0 0 -0.132492 0 3.982429 0 0 -0.139723 0 4.005419 0 -0.122872 0 -0.003926 -0.127637 0 3.966977 0
95
+ C C46 1 0.29151848 0.73341781 0.64984756 1 0 -0.145293 0 3.727953 0 0 -0.132549 0 3.982505 0 0 -0.139766 0 4.005475 0 -0.122882 0 -0.003983 -0.1277 0 3.967052 0
96
+ C C47 1 0.70848286 0.23341827 0.85015596 1 0 -0.145303 0 3.727904 0 0 -0.132586 0 3.982487 0 0 -0.139817 0 4.005476 0 -0.122875 0 -0.003969 -0.127732 0 3.967032 0
97
+ C C48 1 0.54267338 0.22530155 0.33341745 1 0 -0.060106 0 3.733021 0 0 -0.087471 0 3.990185 0 0 -0.087861 0 4.011853 0 -0.107248 0 -0.075055 -0.086789 0 3.97498 0
98
+ C C49 1 0.45732925 0.72530274 0.16658238 1 0 -0.060083 0 3.733063 0 0 -0.087422 0 3.990201 0 0 -0.087813 0 4.011876 0 -0.10684 0 -0.075052 -0.086723 0 3.975006 0
99
+ C C50 1 0.45732797 0.77469835 0.66658382 1 0 -0.060081 0 3.733081 0 0 -0.087446 0 3.990215 0 0 -0.087838 0 4.01188 0 -0.106841 0 -0.075034 -0.086739 0 3.975019 0
100
+ C C51 1 0.54267082 0.27469715 0.83341808 1 0 -0.06002 0 3.732979 0 0 -0.087367 0 3.99011 0 0 -0.087756 0 4.011778 0 -0.106806 0 -0.075018 -0.086659 0 3.974919 0
101
+ C C52 1 0.40329614 0.29723521 0.33526976 1 0 -0.029229 0 3.681961 0 0 -0.048514 0 3.93904 0 0 -0.050471 0 3.957873 0 -0.072618 0 -0.067079 -0.046923 0 3.925855 0
102
+ C C53 1 0.59670521 0.79723641 0.16472850 1 0 -0.029358 0 3.681931 0 0 -0.048658 0 3.93906 0 0 -0.050611 0 3.957886 0 -0.073025 0 -0.067135 -0.047067 0 3.92587 0
103
+ C C54 1 0.59670521 0.70276469 0.66472850 1 0 -0.02928 0 3.682013 0 0 -0.048565 0 3.939115 0 0 -0.050517 0 3.957945 0 -0.073018 0 -0.067097 -0.046974 0 3.925924 0
104
+ C C55 1 0.40329359 0.20276266 0.83527114 1 0 -0.029292 0 3.681977 0 0 -0.048567 0 3.939074 0 0 -0.050518 0 3.957901 0 -0.073032 0 -0.067079 -0.046975 0 3.925881 0
105
+ C C56 1 0.42957641 0.41107896 0.34912078 1 0 -0.029788 0 3.680791 0 0 -0.045872 0 3.933932 0 0 -0.045621 0 3.951969 0 0.097196 0 -0.066366 -0.045842 0 3.921297 0
106
+ C C57 1 0.57042366 0.91108016 0.15087742 1 0 -0.029718 0 3.680723 0 0 -0.045796 0 3.933841 0 0 -0.045542 0 3.951876 0 0.097184 0 -0.066276 -0.045764 0 3.921205 0
107
+ C C58 1 0.57042494 0.58892011 0.65087823 1 0 -0.029785 0 3.680855 0 0 -0.04587 0 3.933981 0 0 -0.045619 0 3.95202 0 0.097231 0 -0.066374 -0.045839 0 3.921347 0
108
+ C C59 1 0.42957513 0.08891974 0.84912148 1 0 -0.029753 0 3.680864 0 0 -0.045856 0 3.933999 0 0 -0.045606 0 3.952039 0 0.09717 0 -0.066376 -0.045825 0 3.921365 0
109
+ C C60 1 0.59556470 0.45299820 0.36059300 1 0 -0.052281 0 3.675321 0 0 -0.075988 0 3.921253 0 0 -0.077583 0 3.941482 0 -0.10628 0 -0.064231 -0.074742 0 3.907271 0
110
+ C C61 1 0.40443665 0.95299856 0.13940526 1 0 -0.052305 0 3.675388 0 0 -0.076 0 3.921309 0 0 -0.077595 0 3.941541 0 -0.106094 0 -0.064271 -0.07475 0 3.907322 0
111
+ C C62 1 0.40443793 0.54700087 0.63940757 1 0 -0.052232 0 3.675409 0 0 -0.075935 0 3.921329 0 0 -0.077531 0 3.941564 0 -0.106192 0 -0.064189 -0.074687 0 3.907344 0
112
+ C C63 1 0.59556214 0.04700051 0.86059363 1 0 -0.052283 0 3.675316 0 0 -0.075991 0 3.921252 0 0 -0.077587 0 3.941483 0 -0.106074 0 -0.06424 -0.074744 0 3.907269 0
113
+ C C64 1 0.49676433 0.41234304 0.06281875 1 0 0.087414 0 3.643516 0 0 0.058697 0 3.896643 0 0 0.06015 0 3.915223 0 0.529215 0 0.069052 0.057784 0 3.883948 0
114
+ C C65 1 0.50323318 0.91234174 0.43718083 1 0 0.087458 0 3.643497 0 0 0.05868 0 3.896646 0 0 0.060133 0 3.915225 0 0.529219 0 0.069037 0.057768 0 3.883952 0
115
+ C C66 1 0.50323191 0.58765935 0.93718077 1 0 0.087442 0 3.64348 0 0 0.058687 0 3.896635 0 0 0.060141 0 3.915215 0 0.529212 0 0.069042 0.057774 0 3.88394 0
116
+ C C67 1 0.49676433 0.08765816 0.56281875 1 0 0.087416 0 3.643525 0 0 0.058681 0 3.89664 0 0 0.060135 0 3.915219 0 0.529209 0 0.069054 0.057769 0 3.883945 0
117
+ C C68 1 0.64644192 0.55688731 0.99974789 1 0 0.089204 0 3.65628 0 0 0.059763 0 3.912959 0 0 0.061978 0 3.929818 0 0.505478 0 0.063695 0.058166 0 3.901669 0
118
+ C C69 1 0.35355559 0.05688695 0.50025245 1 0 0.089179 0 3.656291 0 0 0.059731 0 3.912992 0 0 0.061947 0 3.92985 0 0.505433 0 0.063689 0.058136 0 3.901702 0
119
+ C C70 1 0.35355559 0.44311425 0.00025170 1 0 0.089162 0 3.656243 0 0 0.059712 0 3.912951 0 0 0.061927 0 3.929809 0 0.505471 0 0.063666 0.058117 0 3.90166 0
120
+ C C71 1 0.64644192 0.94311295 0.49974789 1 0 0.089182 0 3.656359 0 0 0.059737 0 3.912991 0 0 0.061952 0 3.92985 0 0.505394 0 0.063687 0.058141 0 3.901701 0
121
+ S S72 1 0.87799613 0.16798215 0.35334006 1 0 1.349759 0 5.52679 0 0 1.262148 0 6.047536 0 0 1.31497 0 6.018938 0 3.143597 0 0.558823 1.225225 0 6.066177 0
122
+ S S73 1 0.12200777 0.66798252 0.14666057 1 0 1.349734 0 5.52682 0 0 1.262108 0 6.04758 0 0 1.314931 0 6.018984 0 3.143739 0 0.55884 1.225185 0 6.066219 0
123
+ S S74 1 0.12200521 0.83201691 0.64666120 1 0 1.349731 0 5.526688 0 0 1.262109 0 6.047448 0 0 1.314928 0 6.01885 0 3.143755 0 0.558844 1.225188 0 6.066084 0
124
+ S S75 1 0.87799486 0.33201738 0.85333925 1 0 1.349781 0 5.5267 0 0 1.262171 0 6.047445 0 0 1.314995 0 6.01885 0 3.143755 0 0.558888 1.22525 0 6.066082 0
125
+ N N76 1 0.64314428 0.46974061 0.06243772 1 0 -0.25652 0 3.162991 0 0 -0.196855 0 3.406829 0 0 -0.207897 0 3.422601 0 -1.230854 0 -0.278752 -0.189188 0 3.396209 0
126
+ N N77 1 0.35685579 0.96973931 0.43756198 1 0 -0.256598 0 3.16303 0 0 -0.196867 0 3.406835 0 0 -0.207909 0 3.422607 0 -1.230783 0 -0.278772 -0.189201 0 3.396217 0
127
+ N N78 1 0.35685579 0.53026179 0.93756198 1 0 -0.25659 0 3.163009 0 0 -0.196901 0 3.406839 0 0 -0.207943 0 3.422613 0 -1.230821 0 -0.278781 -0.189234 0 3.39622 0
128
+ N N79 1 0.64314428 0.03025976 0.56243847 1 0 -0.256553 0 3.162985 0 0 -0.196861 0 3.40679 0 0 -0.207904 0 3.422564 0 -1.230763 0 -0.278775 -0.189195 0 3.396171 0
129
+ O O80 1 0.76636535 0.31274598 0.59678831 1 0 -0.700992 0 1.529813 0 0 -0.712776 0 1.808139 0 0 -0.734804 0 1.799661 0 -0.860779 0 -0.758994 -0.699762 0 1.814952 0
130
+ O O81 1 0.23363344 0.81275299 0.90321058 1 0 -0.700973 0 1.529711 0 0 -0.712746 0 1.808032 0 0 -0.734768 0 1.799554 0 -0.860795 0 -0.758994 -0.699736 0 1.814845 0
131
+ O O82 1 0.23363472 0.68724727 0.40321139 1 0 -0.700976 0 1.529752 0 0 -0.712729 0 1.808065 0 0 -0.73475 0 1.799591 0 -0.860804 0 -0.75898 -0.699718 0 1.814876 0
132
+ O O83 1 0.76636535 0.18725356 0.09678756 1 0 -0.701031 0 1.529876 0 0 -0.712805 0 1.808214 0 0 -0.734828 0 1.799738 0 -0.860784 0 -0.759027 -0.6998 0 1.815019 0
133
+ O O84 1 0.21917974 0.25668318 0.61209530 1 0 -0.701971 0 1.545251 0 0 -0.709356 0 1.826796 0 0 -0.730769 0 1.81501 0 -0.858276 0 -0.755566 -0.696691 0 1.835974 0
134
+ O O85 1 0.78081650 0.75668271 0.88790498 1 0 -0.701983 0 1.545106 0 0 -0.709366 0 1.826642 0 0 -0.730779 0 1.814857 0 -0.858182 0 -0.755542 -0.696705 0 1.83582 0
135
+ O O86 1 0.78081650 0.74331672 0.38790498 1 0 -0.701962 0 1.545069 0 0 -0.709346 0 1.826623 0 0 -0.730755 0 1.81484 0 -0.858309 0 -0.755521 -0.696682 0 1.835798 0
136
+ O O87 1 0.21917974 0.24331636 0.11209530 1 0 -0.701975 0 1.545213 0 0 -0.709364 0 1.826774 0 0 -0.730774 0 1.814991 0 -0.858279 0 -0.755554 -0.696707 0 1.835945 0
137
+ O O88 1 0.01557505 0.38823570 0.45211642 1 0 -0.656143 0 2.063091 0 0 -0.646564 0 2.330482 0 0 -0.681943 0 2.324338 0 -1.159985 0 -0.35636 -0.62056 0 2.333255 0
138
+ O O89 1 0.98442374 0.88823689 0.04788397 1 0 -0.656164 0 2.063065 0 0 -0.646572 0 2.330447 0 0 -0.681954 0 2.324292 0 -1.159975 0 -0.356377 -0.620567 0 2.333218 0
139
+ O O90 1 0.98442885 0.61176504 0.54788571 1 0 -0.656164 0 2.062998 0 0 -0.646553 0 2.3304 0 0 -0.681935 0 2.324246 0 -1.160222 0 -0.356373 -0.620548 0 2.333171 0
140
+ O O91 1 0.01557377 0.11176467 0.95211561 1 0 -0.656169 0 2.063047 0 0 -0.64657 0 2.330427 0 0 -0.681943 0 2.324286 0 -1.15995 0 -0.35636 -0.62057 0 2.333197 0
141
+ O O92 1 0.93490797 0.52834737 0.34926432 1 0 -0.658543 0 2.078738 0 0 -0.652694 0 2.353297 0 0 -0.687588 0 2.345104 0 -1.165463 0 -0.368501 -0.626866 0 2.357499 0
142
+ O O93 1 0.06509082 0.02834784 0.15073457 1 0 -0.658443 0 2.078768 0 0 -0.652631 0 2.353328 0 0 -0.687526 0 2.345124 0 -1.165481 0 -0.368409 -0.62681 0 2.357533 0
143
+ O O94 1 0.06509082 0.47165170 0.65073607 1 0 -0.658426 0 2.078694 0 0 -0.652654 0 2.353334 0 0 -0.687553 0 2.345129 0 -1.165537 0 -0.368399 -0.626828 0 2.357544 0
144
+ O O95 1 0.93490797 0.97165289 0.84926432 1 0 -0.658449 0 2.078706 0 0 -0.652658 0 2.353303 0 0 -0.68755 0 2.345111 0 -1.165464 0 -0.368468 -0.626831 0 2.357506 0
145
+ O O96 1 0.95833250 0.16428638 0.45772826 1 0 -0.721694 0 2.106405 0 0 -0.692484 0 2.390635 0 0 -0.719873 0 2.377517 0 -1.31708 0 -0.377716 -0.672266 0 2.398624 0
146
+ O O97 1 0.04167013 0.66428841 0.04227157 1 0 -0.721752 0 2.10634 0 0 -0.692546 0 2.390586 0 0 -0.719937 0 2.377469 0 -1.317227 0 -0.377802 -0.672329 0 2.398574 0
147
+ O O98 1 0.04166885 0.83571102 0.54227226 1 0 -0.721711 0 2.106354 0 0 -0.692486 0 2.39059 0 0 -0.719874 0 2.377474 0 -1.317221 0 -0.377768 -0.672268 0 2.398575 0
148
+ O O99 1 0.95833122 0.33571232 0.95772820 1 0 -0.72174 0 2.106332 0 0 -0.692513 0 2.390546 0 0 -0.719901 0 2.377429 0 -1.317218 0 -0.377782 -0.672299 0 2.398531 0
149
+ O O100 1 0.00460674 0.21040785 0.28510818 1 0 -0.711333 0 2.074969 0 0 -0.680366 0 2.356775 0 0 -0.707898 0 2.343548 0 -1.318761 0 -0.375556 -0.660146 0 2.364953 0
150
+ O O101 1 0.99539588 0.71040822 0.21489165 1 0 -0.71132 0 2.074988 0 0 -0.680339 0 2.356811 0 0 -0.707871 0 2.343581 0 -1.318724 0 -0.375534 -0.660116 0 2.36499 0
151
+ O O102 1 0.99539205 0.78959288 0.71489222 1 0 -0.711336 0 2.07497 0 0 -0.680367 0 2.356776 0 0 -0.707903 0 2.343549 0 -1.318789 0 -0.375552 -0.660145 0 2.364956 0
152
+ O O103 1 0.00460674 0.28959168 0.78510818 1 0 -0.711336 0 2.074974 0 0 -0.680369 0 2.356779 0 0 -0.707905 0 2.343551 0 -1.31876 0 -0.375565 -0.660146 0 2.364959 0
153
+ O O104 1 0.80769575 0.06024009 0.32217744 1 0 -0.630816 0 1.976031 0 0 -0.582058 0 2.21534 0 0 -0.604538 0 2.203193 0 -1.31465 0 -0.294456 -0.565932 0 2.223192 0
154
+ O O105 1 0.19230559 0.56024045 0.17782157 1 0 -0.630735 0 1.976029 0 0 -0.582005 0 2.215367 0 0 -0.60448 0 2.203209 0 -1.314676 0 -0.294427 -0.565878 0 2.223214 0
155
+ O O106 1 0.19230176 0.93975981 0.67782139 1 0 -0.630758 0 1.976026 0 0 -0.582036 0 2.215359 0 0 -0.604513 0 2.203206 0 -1.314645 0 -0.294438 -0.565907 0 2.223203 0
156
+ O O107 1 0.80769703 0.43975945 0.82217675 1 0 -0.630797 0 1.976044 0 0 -0.582051 0 2.215359 0 0 -0.604521 0 2.203192 0 -1.314646 0 -0.294455 -0.565923 0 2.223206 0
157
+ O O108 1 0.93338048 0.10384005 0.65424616 1 0 -0.859187 0 1.962664 0 0 -0.835539 0 2.179774 0 0 -0.864228 0 2.149834 0 -1.263206 0 -0.625538 -0.814425 0 2.200311 0
158
+ O O109 1 0.06662086 0.60384208 0.84575360 1 0 -0.859221 0 1.96256 0 0 -0.835581 0 2.179683 0 0 -0.86427 0 2.149743 0 -1.263223 0 -0.625544 -0.814466 0 2.200227 0
159
+ O O110 1 0.06662214 0.89615735 0.34575366 1 0 -0.859229 0 1.962526 0 0 -0.835595 0 2.179705 0 0 -0.86428 0 2.149767 0 -1.263205 0 -0.625555 -0.814479 0 2.200248 0
160
+ O O111 1 0.93338048 0.39615948 0.15424616 1 0 -0.859193 0 1.962638 0 0 -0.835541 0 2.179753 0 0 -0.864228 0 2.149815 0 -1.263201 0 -0.625535 -0.81443 0 2.200284 0
qmof_database/relaxed_structures/qmof-a1f7295.cif ADDED
@@ -0,0 +1,213 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_YbH14C14N3O9F4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.24149016
5
+ _cell_length_b 12.27432033
6
+ _cell_length_c 19.98644473
7
+ _cell_angle_alpha 73.94818225
8
+ _cell_angle_beta 73.68614483
9
+ _cell_angle_gamma 62.74398885
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural YbH14C14N3O9F4
12
+ _chemical_formula_sum 'Yb4 H56 C56 N12 O36 F16'
13
+ _cell_volume 2317.25424645
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
+ Yb Yb0 1 0.05869140 0.10880936 0.69584276 1 2.189934 0 1.597633 2.042988 0 2.141661 0
35
+ Yb Yb1 1 0.86358906 0.39108895 0.80417033 1 2.189696 0 1.598307 2.044451 0 2.140884 0
36
+ Yb Yb2 1 0.94131005 0.89118993 0.30415495 1 2.189999 0 1.597632 2.04293 0 2.141682 0
37
+ Yb Yb3 1 0.13641153 0.60891221 0.19583020 1 2.189585 0 1.59829 2.04446 0 2.140909 0
38
+ H H4 1 0.39988526 0.02881743 0.61455696 1 0.077639 0 0.128426 0.051636 0 0.983789 0
39
+ H H5 1 0.04312718 0.47124573 0.88589867 1 0.114329 0 0.127793 0.051339 0 0.983032 0
40
+ H H6 1 0.60011394 0.97117445 0.38544836 1 0.077645 0 0.128451 0.051673 0 0.983782 0
41
+ H H7 1 0.95686115 0.52876008 0.11409898 1 0.114133 0 0.127808 0.051407 0 0.983032 0
42
+ H H8 1 0.53532468 0.65825473 0.65985532 1 0.081821 0 0.10618 0.12698 0 0.99634 0
43
+ H H9 1 0.85303828 0.84169113 0.83998991 1 0.071173 0 0.105483 0.12628 0 0.996023 0
44
+ H H10 1 0.46465649 0.34173810 0.34015117 1 0.080982 0 0.106202 0.126935 0 0.996406 0
45
+ H H11 1 0.14696662 0.15831282 0.16000946 1 0.070763 0 0.105464 0.126291 0 0.996102 0
46
+ H H12 1 0.47462485 0.69062877 0.58018884 1 0.05501 0 0.108773 0.126871 0 0.974769 0
47
+ H H13 1 0.74490721 0.80961521 0.91962621 1 0.065899 0 0.10907 0.127332 0 0.974195 0
48
+ H H14 1 0.52535827 0.30936590 0.41981653 1 0.055078 0 0.108759 0.126822 0 0.974854 0
49
+ H H15 1 0.25509486 0.19039711 0.08037067 1 0.065889 0 0.109039 0.127251 0 0.974227 0
50
+ H H16 1 0.35646002 0.74310276 0.65819009 1 0.114667 0 0.114666 0.134278 0 1.011328 0
51
+ H H17 1 0.75768753 0.75650637 0.84173234 1 0.093136 0 0.114842 0.134967 0 1.011593 0
52
+ H H18 1 0.64352361 0.25689285 0.34181554 1 0.114464 0 0.114661 0.134205 0 1.011292 0
53
+ H H19 1 0.24230917 0.24350967 0.15826325 1 0.093337 0 0.11484 0.134937 0 1.011636 0
54
+ H H20 1 0.59696739 0.93712810 0.54819398 1 0.047682 0 0.10978 0.121763 0 0.993877 0
55
+ H H21 1 0.08224615 0.56380739 0.95187836 1 0.069183 0 0.109927 0.122539 0 0.993279 0
56
+ H H22 1 0.40302329 0.06286006 0.45181232 1 0.047446 0 0.109776 0.121882 0 0.993705 0
57
+ H H23 1 0.91774880 0.43619191 0.04812086 1 0.069132 0 0.109957 0.122566 0 0.99336 0
58
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qmof_database/relaxed_structures/qmof-a2ee661.cif ADDED
@@ -0,0 +1,180 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH9C27(OF)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.02206306
5
+ _cell_length_b 27.81302573
6
+ _cell_length_c 27.85778192
7
+ _cell_angle_alpha 60.02573310
8
+ _cell_angle_beta 89.80201386
9
+ _cell_angle_gamma 89.58980811
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH9C27(OF)6
12
+ _chemical_formula_sum 'Al3 H27 C81 O18 F18'
13
+ _cell_volume 2699.45256498
14
+ _cell_formula_units_Z 3
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 0.99998270 0.50006202 0.49997670 1 2.504718 0 0.432388 1.610539 0 2.568094 0
35
+ Al Al1 1 0.94670194 0.83297121 0.83337366 1 2.506808 0 0.433639 1.602553 0 2.564548 0
36
+ Al Al2 1 0.06737914 0.16634316 0.16618857 1 2.504354 0 0.433575 1.603245 0 2.564224 0
37
+ H H3 1 0.51611870 0.07706534 0.92253308 1 0.055065 0 0.101454 0.102386 0 1.021661 0
38
+ H H4 1 0.50648070 0.25541013 0.83348805 1 0.057021 0 0.101924 0.103386 0 1.01954 0
39
+ H H5 1 0.51530886 0.16608509 0.74445847 1 0.05154 0 0.10194 0.103752 0 1.01964 0
40
+ H H6 1 0.76249145 0.01366021 0.91107204 1 0.086954 0 0.110433 0.137359 0 0.993154 0
41
+ H H7 1 0.21112421 0.09569305 0.75617397 1 0.069678 0 0.110418 0.136405 0 0.994103 0
42
+ H H8 1 0.26585557 0.08863346 0.98529780 1 0.108346 0 0.1106 0.137302 0 0.993269 0
43
+ H H9 1 0.81112943 0.24381522 0.90413180 1 0.096014 0 0.110527 0.136725 0 0.993609 0
44
+ H H10 1 0.77416442 0.31714587 0.76080556 1 0.080806 0 0.109342 0.135916 0 0.995228 0
45
+ H H11 1 0.24216678 0.23866061 0.68298009 1 0.077404 0 0.109464 0.135905 0 0.995063 0
46
+ H H12 1 0.51615087 0.49970556 0.07742411 1 0.043906 0 0.101515 0.102608 0 1.021363 0
47
+ H H13 1 0.50593587 0.58906889 0.16636028 1 0.053862 0 0.101897 0.103483 0 1.019683 0
48
+ H H14 1 0.51630437 0.41063605 0.25549064 1 0.065966 0 0.101798 0.103428 0 1.020051 0
49
+ H H15 1 0.26503388 0.42577895 0.08912949 1 0.085139 0 0.110476 0.136967 0 0.993721 0
50
+ H H16 1 0.81932241 0.35074700 0.24377037 1 0.087088 0 0.110434 0.136879 0 0.993225 0
51
+ H H17 1 0.76412274 0.57392188 0.01494875 1 0.069373 0 0.11053 0.137267 0 0.993344 0
52
+ H H18 1 0.20337778 0.64838326 0.09521015 1 0.119833 0 0.110429 0.137046 0 0.993385 0
53
+ H H19 1 0.23444456 0.57787650 0.23902682 1 0.093333 0 0.109372 0.135761 0 0.995409 0
54
+ H H20 1 0.78239141 0.42193430 0.31704807 1 0.091942 0 0.109213 0.135382 0 0.995203 0
55
+ H H21 1 0.47071856 0.92368737 0.49950075 1 0.029374 0 0.10145 0.102447 0 1.020601 0
56
+ H H22 1 0.47953251 0.83425916 0.41064570 1 0.053324 0 0.101901 0.103135 0 1.020075 0
57
+ H H23 1 0.47420415 0.74531006 0.58874929 1 0.057683 0 0.101705 0.103087 0 1.020669 0
58
+ H H24 1 0.72479850 0.91189437 0.57326061 1 0.074314 0 0.110557 0.136452 0 0.994472 0
59
+ H H25 1 0.17852983 0.75677332 0.64877240 1 0.083646 0 0.110566 0.136927 0 0.993216 0
60
+ H H26 1 0.23303180 0.98766140 0.42377764 1 0.101704 0 0.110568 0.137209 0 0.992881 0
61
+ H H27 1 0.78981595 0.90348823 0.35291790 1 0.058093 0 0.110249 0.135881 0 0.995129 0
62
+ H H28 1 0.75184595 0.76163675 0.42190911 1 0.078994 0 0.109349 0.135581 0 0.995363 0
63
+ H H29 1 0.21044227 0.68337401 0.57767011 1 0.076063 0 0.109235 0.135547 0 0.995122 0
64
+ C C30 1 0.49561561 0.57368267 0.50001820 1 1.631686 0 0.27887 0.697157 0 4.053403 0
65
+ C C31 1 0.50204419 0.42649584 0.57343696 1 1.621661 0 0.279395 0.698796 0 4.051495 0
66
+ C C32 1 0.50221397 0.49998062 0.42649030 1 1.628055 0 0.279492 0.698106 0 4.050603 0
67
+ C C33 1 0.44558861 0.90674951 0.83276388 1 1.652191 0 0.289568 0.71114 0 4.045447 0
68
+ C C34 1 0.45001860 0.75989088 0.90719405 1 1.665695 0 0.288203 0.710912 0 4.045678 0
69
+ C C35 1 0.44822742 0.83212316 0.76040777 1 1.655757 0 0.289626 0.711311 0 4.046054 0
70
+ C C36 1 0.56765584 0.16755326 0.09224950 1 1.659819 0 0.288539 0.710141 0 4.047689 0
71
+ C C37 1 0.56344654 0.23911730 0.16767125 1 1.648663 0 0.289156 0.709339 0 4.048671 0
72
+ C C38 1 0.56580959 0.09249328 0.23911217 1 1.638667 0 0.289283 0.711027 0 4.046884 0
73
+ C C39 1 0.52342286 0.16624372 0.88409120 1 0.016663 0 -0.005238 0.080709 0 4.008837 0
74
+ C C40 1 0.51487914 0.11621411 0.88340098 1 -0.058017 0 -0.086198 -0.169609 0 3.915425 0
75
+ C C41 1 0.50397127 0.11544260 0.83350266 1 0.019584 0 -0.005212 0.080238 0 4.008323 0
76
+ C C42 1 0.50706528 0.16615305 0.78353277 1 -0.058167 0 -0.086694 -0.172943 0 3.918204 0
77
+ C C43 1 0.51124270 0.21692534 0.78279002 1 0.011881 0 -0.005315 0.080587 0 4.006061 0
78
+ C C44 1 0.51711475 0.21626213 0.83344173 1 -0.056621 0 -0.087011 -0.172948 0 3.91856 0
79
+ C C45 1 0.60723085 0.96425589 0.87642340 1 0.442058 0 0.106657 0.301316 0 4.070257 0
80
+ C C46 1 0.62852909 0.01359172 0.87722652 1 0.057778 0 -0.107155 -0.285869 0 3.994552 0
81
+ C C47 1 0.48990348 0.06228430 0.83353867 1 -0.038104 0 -0.002807 0.117787 0 4.02436 0
82
+ C C48 1 0.33315407 0.05964731 0.78993362 1 0.062655 0 -0.107474 -0.283877 0 3.992548 0
83
+ C C49 1 0.32105900 0.00945708 0.79070132 1 0.452229 0 0.107046 0.302399 0 4.068204 0
84
+ C C50 1 0.45594930 0.96038015 0.83347353 1 0.099166 0 -0.024103 -0.260725 0 3.959921 0
85
+ C C51 1 0.39654779 0.12265580 0.98551346 1 -0.011086 0 -0.107232 -0.284566 0 3.993034 0
86
+ C C52 1 0.41295954 0.12375793 0.03466790 1 0.481735 0 0.106721 0.299766 0 4.070432 0
87
+ C C53 1 0.55970434 0.16695598 0.03864362 1 0.062585 0 -0.024408 -0.259551 0 3.959273 0
88
+ C C54 1 0.69582632 0.20964226 0.98988753 1 0.492158 0 0.107003 0.301232 0 4.069335 0
89
+ C C55 1 0.68845518 0.21011300 0.93989882 1 -0.023361 0 -0.107457 -0.2839 0 3.992702 0
90
+ C C56 1 0.53540821 0.16632960 0.93711422 1 0.037241 0 -0.002744 0.116853 0 4.024128 0
91
+ C C57 1 0.65068458 0.31782261 0.72576449 1 0.001701 0 -0.109438 -0.292968 0 3.996725 0
92
+ C C58 1 0.64705301 0.36722725 0.67561705 1 0.449251 0 0.113385 0.314456 0 4.044753 0
93
+ C C59 1 0.50397708 0.37292283 0.62697772 1 0.10405 0 -0.023475 -0.264225 0 3.917318 0
94
+ C C60 1 0.36334595 0.32406975 0.63282339 1 0.448041 0 0.113638 0.314818 0 4.044962 0
95
+ C C61 1 0.36422217 0.27386062 0.68217060 1 -0.007462 0 -0.109893 -0.293404 0 3.997964 0
96
+ C C62 1 0.50873374 0.27003119 0.72973578 1 0.090696 0 0.000588 0.12824 0 4.02402 0
97
+ C C63 1 0.50050451 0.55048604 0.11578585 1 0.007744 0 -0.005485 0.081084 0 4.006686 0
98
+ C C64 1 0.51500514 0.49974274 0.11653686 1 -0.049634 0 -0.086699 -0.171243 0 3.916197 0
99
+ C C65 1 0.52734729 0.44904224 0.16647595 1 0.006583 0 -0.004719 0.08144 0 4.006447 0
100
+ C C66 1 0.52246043 0.44980495 0.21641504 1 -0.053965 0 -0.086633 -0.172378 0 3.917899 0
101
+ C C67 1 0.51144830 0.49985269 0.21710897 1 -0.016268 0 -0.005359 0.080379 0 4.005157 0
102
+ C C68 1 0.50212904 0.54985678 0.16642615 1 -0.015501 0 -0.08679 -0.172878 0 3.91689 0
103
+ C C69 1 0.40921749 0.34081724 0.12426771 1 0.455707 0 0.107125 0.300389 0 4.070329 0
104
+ C C70 1 0.39630425 0.39123811 0.12307032 1 -0.017907 0 -0.107623 -0.28406 0 3.994235 0
105
+ C C71 1 0.53919542 0.39580693 0.16655717 1 0.017988 0 -0.002921 0.116142 0 4.023587 0
106
+ C C72 1 0.69329839 0.34889676 0.21021422 1 0.071848 0 -0.106933 -0.283434 0 3.992776 0
107
+ C C73 1 0.69724518 0.29922119 0.20983541 1 0.449451 0 0.106791 0.300749 0 4.069077 0
108
+ C C74 1 0.55652181 0.29329794 0.16736832 1 0.089025 0 -0.024295 -0.258934 0 3.958281 0
109
+ C C75 1 0.62944203 0.60822710 0.01448847 1 0.025498 0 -0.107735 -0.285138 0 3.993735 0
110
+ C C76 1 0.61163229 0.65842688 0.96520947 1 0.441016 0 0.107192 0.300164 0 4.069313 0
111
+ C C77 1 0.45953839 0.70569397 0.96089765 1 0.076831 0 -0.023981 -0.260003 0 3.958429 0
112
+ C C78 1 0.32000132 0.69975161 0.00948967 1 0.444153 0 0.106469 0.301357 0 4.068561 0
113
+ C C79 1 0.32878581 0.65029272 0.05960807 1 0.024704 0 -0.107124 -0.284308 0 3.991537 0
114
+ C C80 1 0.48662459 0.60360287 0.06269276 1 0.010424 0 -0.002259 0.117791 0 4.0216 0
115
+ C C81 1 0.35999468 0.54357505 0.27409841 1 0.045624 0 -0.110025 -0.292995 0 3.997067 0
116
+ C C82 1 0.35916359 0.54277585 0.32426657 1 0.435792 0 0.113638 0.314572 0 4.045122 0
117
+ C C83 1 0.50404668 0.49989917 0.37298063 1 0.099005 0 -0.023228 -0.263134 0 3.915931 0
118
+ C C84 1 0.65148336 0.45701995 0.36716904 1 0.451345 0 0.113357 0.313812 0 4.045207 0
119
+ C C85 1 0.65515754 0.45621263 0.31780614 1 0.050646 0 -0.109437 -0.291924 0 3.995637 0
120
+ C C86 1 0.50881219 0.49990098 0.27015289 1 -0.005844 0 0.000645 0.127539 0 4.022273 0
121
+ C C87 1 0.48654188 0.88504206 0.44899684 1 -0.053202 0 -0.005462 0.079947 0 4.007553 0
122
+ C C88 1 0.47149691 0.88445701 0.49957404 1 0.016501 0 -0.085897 -0.169626 0 3.914266 0
123
+ C C89 1 0.46059704 0.83449024 0.55023292 1 -0.03078 0 -0.005707 0.080038 0 4.007852 0
124
+ C C90 1 0.46575501 0.78440134 0.54960185 1 -0.022621 0 -0.086225 -0.172022 0 3.916956 0
125
+ C C91 1 0.47533427 0.78358218 0.49969679 1 -0.008748 0 -0.005989 0.080217 0 4.006128 0
126
+ C C92 1 0.48365409 0.83426830 0.44975634 1 -0.024337 0 -0.086158 -0.17197 0 3.919032 0
127
+ C C93 1 0.59175600 0.87616671 0.65849067 1 0.457397 0 0.1075 0.300549 0 4.068709 0
128
+ C C94 1 0.59760789 0.87772760 0.60794923 1 0.022735 0 -0.107971 -0.284013 0 3.992313 0
129
+ C C95 1 0.45344820 0.83430491 0.60342878 1 -0.003188 0 -0.002461 0.117677 0 4.022894 0
130
+ C C96 1 0.30512305 0.79033316 0.65051827 1 0.053777 0 -0.107485 -0.28487 0 3.992347 0
131
+ C C97 1 0.30815309 0.79034985 0.70028811 1 0.483631 0 0.107032 0.301341 0 4.068517 0
132
+ C C98 1 0.45039949 0.83274958 0.70616502 1 0.063156 0 -0.024169 -0.259038 0 3.956876 0
133
+ C C99 1 0.36974891 0.98710981 0.39026452 1 -0.012482 0 -0.107273 -0.285664 0 3.994766 0
134
+ C C100 1 0.39591737 0.03610851 0.33999639 1 0.441373 0 0.106943 0.300863 0 4.068063 0
135
+ C C101 1 0.55092413 0.03922605 0.29360983 1 0.056746 0 -0.024414 -0.259353 0 3.95787 0
136
+ C C102 1 0.68502492 0.98975193 0.30055093 1 0.469666 0 0.107084 0.300916 0 4.070162 0
137
+ C C103 1 0.66816758 0.93989248 0.35012136 1 0.070222 0 -0.106942 -0.28204 0 3.991927 0
138
+ C C104 1 0.50686617 0.93797537 0.39586222 1 0.034908 0 -0.003234 0.117034 0 4.023 0
139
+ C C105 1 0.62856688 0.72647850 0.45618705 1 0.054699 0 -0.10941 -0.292626 0 3.995598 0
140
+ C C106 1 0.63239663 0.67617228 0.45710519 1 0.452816 0 0.112877 0.314639 0 4.046551 0
141
+ C C107 1 0.49099732 0.62732567 0.49999462 1 0.094968 0 -0.022689 -0.264524 0 3.918777 0
142
+ C C108 1 0.34384451 0.63312280 0.54278009 1 0.451901 0 0.113812 0.31457 0 4.043208 0
143
+ C C109 1 0.33710289 0.68262793 0.54345972 1 0.058698 0 -0.109562 -0.291814 0 3.994839 0
144
+ C C110 1 0.48002282 0.73040361 0.49975882 1 -0.001351 0 0.000253 0.12752 0 4.022615 0
145
+ O O111 1 0.73897405 0.47462085 0.46009425 1 -1.245697 0 -0.232556 -0.593496 0 2.381346 0
146
+ O O112 1 0.73344477 0.56551264 0.47468602 1 -1.240323 0 -0.231853 -0.592107 0 2.377304 0
147
+ O O113 1 0.73678893 0.46016742 0.56518873 1 -1.246388 0 -0.232394 -0.594399 0 2.382102 0
148
+ O O114 1 0.26430832 0.52538791 0.43469058 1 -1.243314 0 -0.232251 -0.593401 0 2.378336 0
149
+ O O115 1 0.26597980 0.43466857 0.53989614 1 -1.242983 0 -0.232455 -0.593223 0 2.379343 0
150
+ O O116 1 0.26075209 0.53994698 0.52538367 1 -1.247314 0 -0.232605 -0.593421 0 2.382712 0
151
+ O O117 1 0.68433618 0.80668152 0.79382996 1 -1.241249 0 -0.225622 -0.584 0 2.350498 0
152
+ O O118 1 0.67948387 0.89833281 0.80710395 1 -1.242509 0 -0.22698 -0.586441 0 2.355199 0
153
+ O O119 1 0.68282980 0.79373507 0.89883120 1 -1.243206 0 -0.225222 -0.585045 0 2.354668 0
154
+ O O120 1 0.20914550 0.85739550 0.76822822 1 -1.24275 0 -0.224791 -0.584408 0 2.361914 0
155
+ O O121 1 0.21125452 0.76743164 0.87453799 1 -1.241381 0 -0.223209 -0.582521 0 2.358252 0
156
+ O O122 1 0.20622982 0.87431221 0.85776455 1 -1.241245 0 -0.223579 -0.581773 0 2.35776 0
157
+ O O123 1 0.80600067 0.12469849 0.23174754 1 -1.231559 0 -0.22244 -0.581069 0 2.360851 0
158
+ O O124 1 0.80784430 0.14236456 0.12476014 1 -1.236725 0 -0.223377 -0.582235 0 2.360222 0
159
+ O O125 1 0.80288001 0.23160438 0.14236198 1 -1.24023 0 -0.223801 -0.583189 0 2.363112 0
160
+ O O126 1 0.33449554 0.10094812 0.20484861 1 -1.234616 0 -0.227129 -0.587433 0 2.353541 0
161
+ O O127 1 0.32940874 0.20543566 0.19293475 1 -1.241048 0 -0.225954 -0.583843 0 2.352283 0
162
+ O O128 1 0.33271049 0.19310324 0.10069579 1 -1.244257 0 -0.225743 -0.584595 0 2.351726 0
163
+ F F129 1 0.16766689 0.00752566 0.74832666 1 -0.626291 0 -0.092617 -0.126703 0 1.314567 0
164
+ F F130 1 0.74344549 0.91758250 0.91886107 1 -0.625439 0 -0.091806 -0.124982 0 1.321288 0
165
+ F F131 1 0.27688301 0.08130954 0.08107823 1 -0.631025 0 -0.091675 -0.124494 0 1.320696 0
166
+ F F132 1 0.84579100 0.25216526 0.99198835 1 -0.62663 0 -0.092883 -0.126587 0 1.315011 0
167
+ F F133 1 0.78661044 0.41173697 0.67484883 1 -0.617295 0 -0.088729 -0.121688 0 1.34186 0
168
+ F F134 1 0.22178077 0.32470122 0.58850589 1 -0.619607 0 -0.088747 -0.121831 0 1.342364 0
169
+ F F135 1 0.84795176 0.25426082 0.25226867 1 -0.627527 0 -0.092653 -0.126471 0 1.316752 0
170
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171
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172
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173
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174
+ F F140 1 0.79561265 0.41340056 0.41152361 1 -0.623474 0 -0.088645 -0.121728 0 1.342988 0
175
+ F F141 1 0.16311301 0.74760471 0.74540918 1 -0.63207 0 -0.092678 -0.126393 0 1.31768 0
176
+ F F142 1 0.73375535 0.91833576 0.66223078 1 -0.619802 0 -0.092011 -0.125062 0 1.318414 0
177
+ F F143 1 0.26113946 0.08322607 0.33518642 1 -0.621104 0 -0.091394 -0.124508 0 1.321416 0
178
+ F F144 1 0.84249901 0.99096099 0.25673816 1 -0.620888 0 -0.092849 -0.126806 0 1.314195 0
179
+ F F145 1 0.77787175 0.67545958 0.41359253 1 -0.61839 0 -0.088416 -0.121465 0 1.343854 0
180
+ F F146 1 0.20330572 0.58861974 0.58643691 1 -0.623506 0 -0.088784 -0.121751 0 1.342143 0