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QMOF_dataset

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  1. qmof_database/relaxed_structures/qmof-00a191a.cif +135 -0
  2. qmof_database/relaxed_structures/qmof-014a43f.cif +139 -0
  3. qmof_database/relaxed_structures/qmof-091c04b.cif +70 -0
  4. qmof_database/relaxed_structures/qmof-0a6d9a9.cif +108 -0
  5. qmof_database/relaxed_structures/qmof-0b653b1.cif +213 -0
  6. qmof_database/relaxed_structures/qmof-14733c4.cif +137 -0
  7. qmof_database/relaxed_structures/qmof-18e6c5c.cif +233 -0
  8. qmof_database/relaxed_structures/qmof-19f3d7e.cif +161 -0
  9. qmof_database/relaxed_structures/qmof-1e89e8e.cif +100 -0
  10. qmof_database/relaxed_structures/qmof-1f83181.cif +100 -0
  11. qmof_database/relaxed_structures/qmof-1fe98cd.cif +185 -0
  12. qmof_database/relaxed_structures/qmof-20b5399.cif +92 -0
  13. qmof_database/relaxed_structures/qmof-24538b7.cif +95 -0
  14. qmof_database/relaxed_structures/qmof-2bd5e0f.cif +405 -0
  15. qmof_database/relaxed_structures/qmof-2cb8e34.cif +195 -0
  16. qmof_database/relaxed_structures/qmof-2e54ffc.cif +117 -0
  17. qmof_database/relaxed_structures/qmof-32c25b7.cif +121 -0
  18. qmof_database/relaxed_structures/qmof-3f2cc61.cif +141 -0
  19. qmof_database/relaxed_structures/qmof-3fd032f.cif +175 -0
  20. qmof_database/relaxed_structures/qmof-463115a.cif +113 -0
  21. qmof_database/relaxed_structures/qmof-4e25873.cif +87 -0
  22. qmof_database/relaxed_structures/qmof-4ede352.cif +82 -0
  23. qmof_database/relaxed_structures/qmof-5030fff.cif +195 -0
  24. qmof_database/relaxed_structures/qmof-51eaa24.cif +313 -0
  25. qmof_database/relaxed_structures/qmof-56b47d4.cif +119 -0
  26. qmof_database/relaxed_structures/qmof-57d8d0a.cif +99 -0
  27. qmof_database/relaxed_structures/qmof-5c01e0f.cif +261 -0
  28. qmof_database/relaxed_structures/qmof-5c4b8f9.cif +122 -0
  29. qmof_database/relaxed_structures/qmof-5c8a431.cif +164 -0
  30. qmof_database/relaxed_structures/qmof-5ddf0cb.cif +179 -0
  31. qmof_database/relaxed_structures/qmof-5ea6780.cif +80 -0
  32. qmof_database/relaxed_structures/qmof-648d493.cif +211 -0
  33. qmof_database/relaxed_structures/qmof-653a4ce.cif +111 -0
  34. qmof_database/relaxed_structures/qmof-6ddfb5e.cif +302 -0
  35. qmof_database/relaxed_structures/qmof-6e98dc7.cif +172 -0
  36. qmof_database/relaxed_structures/qmof-6fbe47e.cif +123 -0
  37. qmof_database/relaxed_structures/qmof-724d937.cif +101 -0
  38. qmof_database/relaxed_structures/qmof-72b8716.cif +147 -0
  39. qmof_database/relaxed_structures/qmof-74256d1.cif +89 -0
  40. qmof_database/relaxed_structures/qmof-7df997f.cif +102 -0
  41. qmof_database/relaxed_structures/qmof-83d54f4.cif +115 -0
  42. qmof_database/relaxed_structures/qmof-83f42ba.cif +193 -0
  43. qmof_database/relaxed_structures/qmof-84f0c81.cif +229 -0
  44. qmof_database/relaxed_structures/qmof-88da678.cif +109 -0
  45. qmof_database/relaxed_structures/qmof-8a18c1a.cif +131 -0
  46. qmof_database/relaxed_structures/qmof-8a9ad79.cif +155 -0
  47. qmof_database/relaxed_structures/qmof-8af21c9.cif +126 -0
  48. qmof_database/relaxed_structures/qmof-8bc47d5.cif +111 -0
  49. qmof_database/relaxed_structures/qmof-8bd360f.cif +87 -0
  50. qmof_database/relaxed_structures/qmof-90a5ed0.cif +117 -0
qmof_database/relaxed_structures/qmof-00a191a.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_PrH20C15NO7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.82573015
5
+ _cell_length_b 10.98014283
6
+ _cell_length_c 11.63543297
7
+ _cell_angle_alpha 110.01729115
8
+ _cell_angle_beta 106.49638300
9
+ _cell_angle_gamma 103.35561087
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural PrH20C15NO7
12
+ _chemical_formula_sum 'Pr2 H40 C30 N2 O14'
13
+ _cell_volume 838.84481688
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
+ Pr Pr0 1 0.28044321 0.02299062 0.07210645 1 0 2.309904 0 1.617815 0 0 2.150177 0 2.072334 0 0 2.238407 0 1.941501 0 0 1.486816 2.117735 0 2.107668 0
49
+ Pr Pr1 1 0.71955895 0.97701088 0.92789547 1 0 2.30987 0 1.617816 0 0 2.150168 0 2.072325 0 0 2.238389 0 1.941503 0 0 1.486819 2.117711 0 2.107686 0
50
+ H H2 1 0.23425961 0.41879070 0.06991625 1 0 0.101233 0 0.943911 0 0 0.116986 0 1.00653 0 0 0.118605 0 1.006857 0 0 0.103229 0.115859 0 1.006292 0
51
+ H H3 1 0.76574418 0.58120873 0.93008618 1 0 0.101253 0 0.943901 0 0 0.116975 0 1.006535 0 0 0.1186 0 1.006865 0 0 0.103215 0.115845 0 1.006297 0
52
+ H H4 1 0.28048080 0.30312408 0.94681985 1 0 0.097976 0 0.929615 0 0 0.1135 0 0.991396 0 0 0.115605 0 0.990384 0 0 0.105524 0.111961 0 0.992276 0
53
+ H H5 1 0.71952163 0.69687532 0.05318060 1 0 0.097929 0 0.9296 0 0 0.11344 0 0.991391 0 0 0.115552 0 0.990381 0 0 0.105495 0.111899 0 0.992268 0
54
+ H H6 1 0.96649497 0.42343976 0.87997686 1 0 0.072482 0 0.934862 0 0 0.092089 0 0.993541 0 0 0.092671 0 0.994863 0 0 0.092542 0.091632 0 0.992604 0
55
+ H H7 1 0.03350566 0.57655865 0.12002552 1 0 0.072476 0 0.934882 0 0 0.092101 0 0.993549 0 0 0.092684 0 0.994869 0 0 0.092519 0.091643 0 0.992616 0
56
+ H H8 1 0.05458094 0.33310482 0.76865865 1 0 0.060374 0 0.932185 0 0 0.080263 0 0.99179 0 0 0.080616 0 0.992963 0 0 0.087927 0.079909 0 0.99105 0
57
+ H H9 1 0.94542607 0.66689567 0.23134643 1 0 0.060339 0 0.932204 0 0 0.080245 0 0.991809 0 0 0.080598 0 0.992981 0 0 0.087933 0.079893 0 0.991068 0
58
+ H H10 1 0.83244389 0.80090692 0.51931328 1 0 0.097652 0 0.956137 0 0 0.110525 0 1.019277 0 0 0.111891 0 1.02062 0 0 0.09432 0.109577 0 1.018269 0
59
+ H H11 1 0.16755380 0.19908833 0.48068584 1 0 0.097651 0 0.956075 0 0 0.110526 0 1.019237 0 0 0.111889 0 1.020579 0 0 0.094313 0.109579 0 1.01823 0
60
+ H H12 1 0.08485147 0.83877724 0.57630216 1 0 0.096537 0 0.942838 0 0 0.112763 0 1.001072 0 0 0.11492 0 0.999718 0 0 0.096687 0.111208 0 1.001986 0
61
+ H H13 1 0.91514624 0.16121803 0.42369783 1 0 0.096508 0 0.942848 0 0 0.11274 0 1.001103 0 0 0.114894 0 0.999747 0 0 0.09668 0.111184 0 1.002018 0
62
+ H H14 1 0.08057285 0.64621517 0.82717696 1 0 0.109572 0 0.921837 0 0 0.126448 0 0.974884 0 0 0.128524 0 0.974624 0 0 0.107776 0.124848 0 0.97526 0
63
+ H H15 1 0.91942745 0.35378529 0.17282428 1 0 0.10956 0 0.921856 0 0 0.126441 0 0.974896 0 0 0.128524 0 0.974627 0 0 0.107774 0.124842 0 0.975273 0
64
+ H H16 1 0.15531840 0.53796134 0.71340474 1 0 0.095165 0 0.922513 0 0 0.111353 0 0.978803 0 0 0.113604 0 0.977576 0 0 0.097566 0.109681 0 0.979704 0
65
+ H H17 1 0.84468107 0.46204014 0.28659581 1 0 0.095145 0 0.922516 0 0 0.111334 0 0.978808 0 0 0.113587 0 0.977583 0 0 0.097559 0.109663 0 0.979708 0
66
+ H H18 1 0.14119634 0.09281709 0.64482116 1 0 0.056214 0 0.956814 0 0 0.073868 0 1.021541 0 0 0.074211 0 1.022626 0 0 0.087089 0.073636 0 1.020684 0
67
+ H H19 1 0.85880131 0.90717812 0.35517536 1 0 0.056199 0 0.956843 0 0 0.073813 0 1.021606 0 0 0.074155 0 1.022696 0 0 0.087059 0.073581 0 1.02075 0
68
+ H H20 1 0.89186820 0.05375311 0.58563897 1 0 0.064564 0 0.942392 0 0 0.083167 0 1.003812 0 0 0.083872 0 1.004364 0 0 0.091425 0.082577 0 1.003484 0
69
+ H H21 1 0.10812894 0.94624107 0.41435799 1 0 0.064627 0 0.942444 0 0 0.083236 0 1.003827 0 0 0.083959 0 1.004359 0 0 0.091454 0.082647 0 1.0035 0
70
+ H H22 1 0.28404810 0.61698060 0.01257891 1 0 0.073453 0 0.955507 0 0 0.088448 0 1.023123 0 0 0.089632 0 1.023407 0 0 0.093166 0.08762 0 1.022844 0
71
+ H H23 1 0.71595405 0.38302090 0.98742300 1 0 0.073413 0 0.95557 0 0 0.088435 0 1.023153 0 0 0.08962 0 1.023435 0 0 0.093149 0.087609 0 1.022874 0
72
+ H H24 1 0.38464098 0.52437752 0.91112990 1 0 0.051536 0 0.955857 0 0 0.071056 0 1.021156 0 0 0.071039 0 1.022557 0 0 0.085999 0.070975 0 1.020264 0
73
+ H H25 1 0.61536115 0.47562395 0.08887028 1 0 0.05153 0 0.955867 0 0 0.071047 0 1.021173 0 0 0.071029 0 1.022576 0 0 0.085999 0.070967 0 1.02028 0
74
+ H H26 1 0.51885693 0.94993958 0.28158817 1 0 0.396361 0 0.922055 0 0 0.354123 0 1.004995 0 0 0.365854 0 0.98846 0 0 0.28491 0.345808 0 1.016763 0
75
+ H H27 1 0.48114492 0.05006398 0.71841347 1 0 0.396339 0 0.922098 0 0 0.354106 0 1.005027 0 0 0.365837 0 0.988494 0 0 0.284893 0.34579 0 1.016795 0
76
+ H H28 1 0.66195456 0.02308367 0.22520299 1 0 0.421596 0 0.887735 0 0 0.391155 0 0.952041 0 0 0.402385 0 0.935894 0 0 0.292258 0.383116 0 0.963763 0
77
+ H H29 1 0.33804542 0.97691883 0.77479711 1 0 0.421665 0 0.88766 0 0 0.391226 0 0.95196 0 0 0.402457 0 0.935812 0 0 0.292282 0.383186 0 0.963683 0
78
+ H H30 1 0.48144130 0.49071926 0.74284718 1 0 0.112746 0 0.981429 0 0 0.12137 0 1.045872 0 0 0.124637 0 1.04508 0 0 0.105351 0.118868 0 1.046908 0
79
+ H H31 1 0.51855814 0.50928219 0.25715163 1 0 0.112747 0 0.981454 0 0 0.121396 0 1.045872 0 0 0.124666 0 1.045079 0 0 0.105358 0.118894 0 1.046909 0
80
+ H H32 1 0.67336822 0.27240123 0.45053620 1 0 0.115091 0 0.956737 0 0 0.123808 0 1.019249 0 0 0.12737 0 1.017712 0 0 0.110582 0.121194 0 1.020544 0
81
+ H H33 1 0.32662888 0.72759817 0.54946325 1 0 0.115032 0 0.956755 0 0 0.12374 0 1.01928 0 0 0.127302 0 1.017743 0 0 0.110562 0.121125 0 1.020575 0
82
+ H H34 1 0.42834557 0.28511932 0.79688729 1 0 0.06124 0 0.947807 0 0 0.072665 0 1.01187 0 0 0.074877 0 1.009784 0 0 0.111515 0.071078 0 1.013367 0
83
+ H H35 1 0.57165255 0.71488213 0.20311127 1 0 0.061229 0 0.947801 0 0 0.072653 0 1.011859 0 0 0.074865 0 1.009774 0 0 0.111503 0.071066 0 1.013357 0
84
+ H H36 1 0.62262077 0.08214173 0.51966072 1 0 0.06668 0 0.975635 0 0 0.073965 0 1.044355 0 0 0.076248 0 1.042252 0 0 0.115151 0.072445 0 1.045641 0
85
+ H H37 1 0.37737922 0.91786079 0.48034024 1 0 0.066677 0 0.975636 0 0 0.073968 0 1.044367 0 0 0.076248 0 1.042272 0 0 0.115144 0.072449 0 1.045649 0
86
+ H H38 1 0.70017369 0.51565570 0.50046934 1 0 0.078004 0 0.926969 0 0 0.096765 0 0.984551 0 0 0.097886 0 0.984135 0 0 0.095156 0.095988 0 0.984794 0
87
+ H H39 1 0.29982361 0.48434679 0.49952939 1 0 0.077991 0 0.926951 0 0 0.096763 0 0.98453 0 0 0.097881 0 0.984111 0 0 0.095155 0.095986 0 0.984774 0
88
+ H H40 1 0.64966465 0.61505622 0.63550755 1 0 0.104052 0 0.926671 0 0 0.120883 0 0.984279 0 0 0.122679 0 0.983809 0 0 0.10638 0.119648 0 0.98459 0
89
+ H H41 1 0.35033400 0.38494628 0.36449230 1 0 0.10407 0 0.926675 0 0 0.120893 0 0.984297 0 0 0.122687 0 0.983826 0 0 0.106387 0.119659 0 0.984609 0
90
+ C C42 1 0.98477823 0.91496878 0.73126926 1 0 0.762994 0 3.787486 0 0 0.723686 0 4.076617 0 0 0.757824 0 4.068321 0 0 0.237694 0.700643 0 4.082829 0
91
+ C C43 1 0.01522048 0.08502852 0.26872897 1 0 0.762915 0 3.787589 0 0 0.723648 0 4.076695 0 0 0.757785 0 4.068396 0 0 0.237685 0.700606 0 4.082911 0
92
+ C C44 1 0.16712571 0.34040647 0.96491177 1 0 -0.258975 0 3.667184 0 0 -0.296779 0 3.917888 0 0 -0.302055 0 3.925475 0 0 -0.158487 -0.292945 0 3.912037 0
93
+ C C45 1 0.83287591 0.65959396 0.03508886 1 0 -0.258925 0 3.667084 0 0 -0.296653 0 3.917739 0 0 -0.301963 0 3.925361 0 0 -0.158433 -0.292819 0 3.9119 0
94
+ C C46 1 0.09688588 0.40596370 0.87327033 1 0 -0.076334 0 3.682763 0 0 -0.118001 0 3.943517 0 0 -0.11812 0 3.957173 0 0 -0.165374 -0.117654 0 3.93373 0
95
+ C C47 1 0.90311761 0.59403780 0.12673183 1 0 -0.076302 0 3.682736 0 0 -0.118034 0 3.943526 0 0 -0.118144 0 3.95719 0 0 -0.16537 -0.117691 0 3.933739 0
96
+ C C48 1 0.97337669 0.88001222 0.59081200 1 0 -0.274781 0 3.663128 0 0 -0.312284 0 3.907984 0 0 -0.317705 0 3.914672 0 0 -0.168479 -0.308259 0 3.902562 0
97
+ C C49 1 0.02662236 0.11998305 0.40918824 1 0 -0.274672 0 3.662964 0 0 -0.31224 0 3.907886 0 0 -0.317648 0 3.914557 0 0 -0.168462 -0.308218 0 3.902469 0
98
+ C C50 1 0.19926161 0.61191864 0.81765846 1 0 -0.253424 0 3.651458 0 0 -0.290651 0 3.900508 0 0 -0.295591 0 3.906927 0 0 -0.157938 -0.286957 0 3.895547 0
99
+ C C51 1 0.80074001 0.38808180 0.18234216 1 0 -0.253371 0 3.651464 0 0 -0.290609 0 3.90051 0 0 -0.295558 0 3.906935 0 0 -0.157912 -0.286916 0 3.89555 0
100
+ C C52 1 0.01558226 0.22135732 0.95773109 1 0 0.725352 0 3.840105 0 0 0.683429 0 4.135168 0 0 0.716269 0 4.131093 0 0 0.210198 0.660844 0 4.140544 0
101
+ C C53 1 0.98441882 0.77864206 0.04226824 1 0 0.72545 0 3.840053 0 0 0.683467 0 4.135171 0 0 0.716324 0 4.131087 0 0 0.21022 0.66088 0 4.140547 0
102
+ C C54 1 0.00281218 0.01254748 0.56922357 1 0 -0.076276 0 3.670605 0 0 -0.115537 0 3.930741 0 0 -0.115955 0 3.944784 0 0 -0.161651 -0.114948 0 3.920652 0
103
+ C C55 1 0.99718579 0.98744568 0.43077409 1 0 -0.076399 0 3.670679 0 0 -0.1156 0 3.930804 0 0 -0.116032 0 3.944837 0 0 -0.161658 -0.115011 0 3.920717 0
104
+ C C56 1 0.25184008 0.54285747 0.91054210 1 0 -0.093104 0 3.677945 0 0 -0.134859 0 3.941398 0 0 -0.135552 0 3.955257 0 0 -0.163134 -0.134092 0 3.931346 0
105
+ C C57 1 0.74816207 0.45714402 0.08945981 1 0 -0.093085 0 3.678052 0 0 -0.134853 0 3.941516 0 0 -0.135545 0 3.955377 0 0 -0.163126 -0.134085 0 3.931464 0
106
+ C C58 1 0.37289461 0.73532891 0.85446977 1 0 0.728558 0 3.829392 0 0 0.688044 0 4.1238 0 0 0.720982 0 4.119492 0 0 0.214917 0.665408 0 4.129516 0
107
+ C C59 1 0.62710516 0.26467049 0.14553018 1 0 0.728571 0 3.829353 0 0 0.688073 0 4.123742 0 0 0.721009 0 4.11944 0 0 0.214948 0.665436 0 4.129464 0
108
+ C C60 1 0.51493013 0.40119347 0.69248817 1 0 -0.198185 0 3.730799 0 0 -0.214409 0 3.97865 0 0 -0.222465 0 4.000053 0 0 -0.092196 -0.209561 0 3.964792 0
109
+ C C61 1 0.48506665 0.59880798 0.30751015 1 0 -0.198124 0 3.730865 0 0 -0.214403 0 3.97868 0 0 -0.222464 0 4.000088 0 0 -0.092194 -0.209556 0 3.964825 0
110
+ C C62 1 0.62551727 0.28257133 0.53149829 1 0 -0.168053 0 3.70162 0 0 -0.186376 0 3.949667 0 0 -0.193841 0 3.970341 0 0 -0.079065 -0.180962 0 3.93502 0
111
+ C C63 1 0.37447926 0.71742698 0.46849814 1 0 -0.167906 0 3.701638 0 0 -0.186241 0 3.949647 0 0 -0.193708 0 3.970323 0 0 -0.07905 -0.180824 0 3.93499 0
112
+ C C64 1 0.48505728 0.28730842 0.72160827 1 0 0.112296 0 3.765933 0 0 0.082125 0 4.026419 0 0 0.088176 0 4.0437 0 0 0.04085 0.078274 0 4.014883 0
113
+ C C65 1 0.51494134 0.71269406 0.27838985 1 0 0.112301 0 3.765926 0 0 0.082125 0 4.026418 0 0 0.088176 0 4.0437 0 0 0.040855 0.078274 0 4.014887 0
114
+ C C66 1 0.58521062 0.39936223 0.59390088 1 0 0.156512 0 3.73468 0 0 0.173293 0 3.969857 0 0 0.177847 0 3.992945 0 0 0.014447 0.170502 0 3.953867 0
115
+ C C67 1 0.41478429 0.60063817 0.40609589 1 0 0.156404 0 3.734786 0 0 0.173278 0 3.969848 0 0 0.177831 0 3.992932 0 0 0.014455 0.170486 0 3.953859 0
116
+ C C68 1 0.59298449 0.17416910 0.56827182 1 0 0.132161 0 3.71444 0 0 0.101159 0 3.973014 0 0 0.107926 0 3.989326 0 0 0.049815 0.096978 0 3.961203 0
117
+ C C69 1 0.40701415 0.82583339 0.43172716 1 0 0.132121 0 3.714457 0 0 0.101094 0 3.973034 0 0 0.10786 0 3.989347 0 0 0.049809 0.096915 0 3.961221 0
118
+ C C70 1 0.59969882 0.51321113 0.55002405 1 0 -0.151545 0 3.66746 0 0 -0.194957 0 3.917192 0 0 -0.196606 0 3.9283 0 0 -0.151107 -0.193607 0 3.909003 0
119
+ C C71 1 0.40030198 0.48679034 0.44997587 1 0 -0.151565 0 3.667468 0 0 -0.195008 0 3.917161 0 0 -0.196639 0 3.92825 0 0 -0.151135 -0.193661 0 3.908977 0
120
+ N N72 1 0.52130862 0.17413795 0.66034571 1 0 -0.307769 0 3.169287 0 0 -0.245218 0 3.418335 0 0 -0.258676 0 3.433006 0 0 -0.30577 -0.23621 0 3.408041 0
121
+ N N73 1 0.47869187 0.82586558 0.33965395 1 0 -0.307804 0 3.169324 0 0 -0.245237 0 3.418374 0 0 -0.258695 0 3.433045 0 0 -0.305771 -0.236232 0 3.408082 0
122
+ O O74 1 0.06867026 0.15267989 0.02297076 1 0 -0.85349 0 2.11229 0 0 -0.798206 0 2.377002 0 0 -0.832749 0 2.364172 0 0 -0.448627 -0.781028 0 2.384478 0
123
+ O O75 1 0.93132661 0.84731639 0.97702767 1 0 -0.853538 0 2.112312 0 0 -0.798266 0 2.37707 0 0 -0.832811 0 2.364232 0 0 -0.448605 -0.781087 0 2.384546 0
124
+ O O76 1 0.15208036 0.96072600 0.82431217 1 0 -0.7538 0 2.023087 0 0 -0.692408 0 2.260176 0 0 -0.724141 0 2.249023 0 0 -0.369996 -0.673874 0 2.266697 0
125
+ O O77 1 0.84791940 0.03927340 0.17568778 1 0 -0.753747 0 2.023142 0 0 -0.692351 0 2.260205 0 0 -0.724087 0 2.249058 0 0 -0.369976 -0.673818 0 2.266726 0
126
+ O O78 1 0.54804822 0.02306475 0.24798903 1 0 -0.919377 0 1.892187 0 0 -0.86785 0 2.101569 0 0 -0.892279 0 2.065367 0 0 -0.655036 -0.854263 0 2.124993 0
127
+ O O79 1 0.45195232 0.97693882 0.75201323 1 0 -0.919416 0 1.89213 0 0 -0.867882 0 2.101499 0 0 -0.89231 0 2.065295 0 0 -0.655033 -0.854315 0 2.124973 0
128
+ O O80 1 0.41154030 0.85360931 0.95116580 1 0 -0.824775 0 2.063574 0 0 -0.76435 0 2.320306 0 0 -0.798817 0 2.307686 0 0 -0.435094 -0.747096 0 2.327835 0
129
+ O O81 1 0.58845998 0.14639111 0.04883370 1 0 -0.824782 0 2.063586 0 0 -0.764369 0 2.320325 0 0 -0.798834 0 2.307706 0 0 -0.435096 -0.747113 0 2.327856 0
130
+ O O82 1 0.83109881 0.90325754 0.74932372 1 0 -0.712359 0 1.984696 0 0 -0.663935 0 2.234296 0 0 -0.693716 0 2.222388 0 0 -0.391166 -0.647303 0 2.240762 0
131
+ O O83 1 0.16890200 0.09674394 0.25067707 1 0 -0.712354 0 1.984736 0 0 -0.663948 0 2.234333 0 0 -0.693731 0 2.222426 0 0 -0.391173 -0.647319 0 2.240798 0
132
+ O O84 1 0.48570829 0.72057954 0.79567586 1 0 -0.677829 0 1.912529 0 0 -0.630019 0 2.146556 0 0 -0.657132 0 2.13658 0 0 -0.358763 -0.614386 0 2.152987 0
133
+ O O85 1 0.51429303 0.27942297 0.20432449 1 0 -0.677845 0 1.912519 0 0 -0.630034 0 2.146538 0 0 -0.657148 0 2.136563 0 0 -0.358801 -0.614406 0 2.152973 0
134
+ O O86 1 0.84053546 0.19144988 0.89259978 1 0 -0.660144 0 1.969081 0 0 -0.611231 0 2.204968 0 0 -0.639116 0 2.198157 0 0 -0.357411 -0.594798 0 2.208778 0
135
+ O O87 1 0.15946694 0.80854949 0.10739894 1 0 -0.660263 0 1.969128 0 0 -0.611245 0 2.204945 0 0 -0.639132 0 2.198125 0 0 -0.357425 -0.594814 0 2.208756 0
qmof_database/relaxed_structures/qmof-014a43f.cif ADDED
@@ -0,0 +1,139 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgPH20(C7O)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.82288744
5
+ _cell_length_b 10.99575195
6
+ _cell_length_c 10.99560453
7
+ _cell_angle_alpha 84.83484396
8
+ _cell_angle_beta 87.59978106
9
+ _cell_angle_gamma 87.59952878
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgPH20(C7O)3
12
+ _chemical_formula_sum 'Ag2 P2 H40 C42 O6'
13
+ _cell_volume 940.46798491
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ag Ag0 1 0.42242601 0.84488703 0.62697967 1 0 0.433876 0 1.650787 0 0 0.323112 0 2.109344 0 0 0.347214 0 2.06435 0 0 0.453184 0.306249 0 2.140024 0
49
+ Ag Ag1 1 0.92242179 0.62698602 0.84488781 1 0 0.433935 0 1.650771 0 0 0.323163 0 2.109339 0 0 0.347261 0 2.06435 0 0 0.453213 0.306299 0 2.140012 0
50
+ P P2 1 0.53317759 0.03720956 0.61379413 1 0 0.260019 0 3.859532 0 0 0.208656 0 4.333052 0 0 0.218832 0 4.32743 0 0 -0.026649 0.201753 0 4.336606 0
51
+ P P3 1 0.03318313 0.61379148 0.03720756 1 0 0.260059 0 3.859461 0 0 0.208735 0 4.333017 0 0 0.218916 0 4.327393 0 0 -0.026674 0.201835 0 4.336557 0
52
+ H H4 1 0.51579347 0.42007633 0.72643826 1 0 0.072327 0 0.954443 0 0 0.084265 0 1.020228 0 0 0.085148 0 1.020343 0 0 0.09901 0.083675 0 1.020185 0
53
+ H H5 1 0.01578956 0.72644696 0.42007387 1 0 0.072362 0 0.954402 0 0 0.084354 0 1.020139 0 0 0.085242 0 1.020257 0 0 0.099049 0.083763 0 1.02009 0
54
+ H H6 1 0.71734649 0.45224294 0.65135313 1 0 0.089876 0 0.924667 0 0 0.104913 0 0.984747 0 0 0.106119 0 0.983238 0 0 0.111314 0.104028 0 0.985964 0
55
+ H H7 1 0.21734445 0.65136149 0.45223599 1 0 0.089846 0 0.924574 0 0 0.104879 0 0.984676 0 0 0.106088 0 0.983166 0 0 0.111271 0.103992 0 0.985891 0
56
+ H H8 1 0.56308054 0.53440256 0.95613229 1 0 0.080845 0 0.964159 0 0 0.094711 0 1.036232 0 0 0.095565 0 1.03658 0 0 0.089794 0.094029 0 1.036065 0
57
+ H H9 1 0.06307745 0.95613817 0.53440209 1 0 0.080877 0 0.964222 0 0 0.094754 0 1.036255 0 0 0.095608 0 1.036601 0 0 0.089809 0.094069 0 1.036095 0
58
+ H H10 1 0.69245920 0.41016119 0.02235270 1 0 0.080217 0 0.943963 0 0 0.099165 0 1.00912 0 0 0.099119 0 1.009681 0 0 0.094237 0.099145 0 1.008789 0
59
+ H H11 1 0.19245597 0.02235585 0.41015787 1 0 0.080238 0 0.944048 0 0 0.099195 0 1.009188 0 0 0.09915 0 1.00975 0 0 0.094259 0.099174 0 1.008852 0
60
+ H H12 1 0.50677813 0.38001702 0.94065722 1 0 0.067082 0 0.969745 0 0 0.08485 0 1.037069 0 0 0.084715 0 1.03883 0 0 0.08587 0.084887 0 1.035919 0
61
+ H H13 1 0.00677441 0.94066065 0.38001498 1 0 0.067135 0 0.969847 0 0 0.084904 0 1.037168 0 0 0.084771 0 1.038929 0 0 0.085884 0.08494 0 1.03602 0
62
+ H H14 1 0.53404777 0.95516304 0.37212918 1 0 0.093966 0 0.964548 0 0 0.101216 0 1.034514 0 0 0.10452 0 1.03229 0 0 0.099977 0.098768 0 1.036195 0
63
+ H H15 1 0.03404934 0.37213084 0.95515673 1 0 0.093991 0 0.964402 0 0 0.10124 0 1.034376 0 0 0.104533 0 1.032192 0 0 0.099968 0.09881 0 1.036037 0
64
+ H H16 1 0.69386120 0.01645633 0.17722979 1 0 0.083205 0 0.969129 0 0 0.093147 0 1.034436 0 0 0.095145 0 1.034865 0 0 0.097507 0.09171 0 1.034244 0
65
+ H H17 1 0.19385811 0.17723112 0.01645541 1 0 0.083202 0 0.969153 0 0 0.093129 0 1.034471 0 0 0.095128 0 1.034898 0 0 0.097524 0.09169 0 1.034282 0
66
+ H H18 1 0.91196610 0.17688377 0.17130451 1 0 0.079452 0 0.979609 0 0 0.090123 0 1.044424 0 0 0.092128 0 1.044389 0 0 0.096148 0.088622 0 1.044598 0
67
+ H H19 1 0.41197274 0.17130689 0.17687974 1 0 0.07945 0 0.979573 0 0 0.090091 0 1.044413 0 0 0.092118 0 1.044357 0 0 0.096099 0.088593 0 1.044584 0
68
+ H H20 1 0.97645420 0.26931676 0.36106105 1 0 0.090981 0 0.947755 0 0 0.103913 0 1.002471 0 0 0.106403 0 1.002578 0 0 0.10242 0.102112 0 1.002512 0
69
+ H H21 1 0.47646634 0.36106292 0.26930851 1 0 0.090946 0 0.947824 0 0 0.103866 0 1.002547 0 0 0.106356 0 1.002654 0 0 0.102389 0.102069 0 1.002587 0
70
+ H H22 1 0.82033318 0.20628849 0.55613580 1 0 0.090962 0 0.961683 0 0 0.100061 0 1.026327 0 0 0.102095 0 1.026783 0 0 0.100583 0.09856 0 1.026145 0
71
+ H H23 1 0.32034784 0.55613579 0.20627752 1 0 0.090936 0 0.96173 0 0 0.100037 0 1.026365 0 0 0.102071 0 1.026823 0 0 0.100531 0.098539 0 1.026184 0
72
+ H H24 1 0.50870726 0.29502807 0.49768883 1 0 0.082774 0 0.977025 0 0 0.093678 0 1.040532 0 0 0.096037 0 1.040283 0 0 0.095622 0.091986 0 1.040773 0
73
+ H H25 1 0.00872716 0.49767996 0.29504143 1 0 0.082897 0 0.977106 0 0 0.093768 0 1.040622 0 0 0.096127 0 1.040375 0 0 0.09574 0.092084 0 1.040855 0
74
+ H H26 1 0.29073845 0.46152499 0.52130568 1 0 0.090341 0 0.960197 0 0 0.099078 0 1.023306 0 0 0.102143 0 1.021768 0 0 0.099679 0.096853 0 1.024517 0
75
+ H H27 1 0.79075008 0.52129987 0.46153260 1 0 0.090327 0 0.960398 0 0 0.099133 0 1.023411 0 0 0.102194 0 1.021877 0 0 0.0997 0.09691 0 1.024619 0
76
+ H H28 1 0.03289082 0.42697767 0.65583533 1 0 0.101858 0 0.988195 0 0 0.107418 0 1.056599 0 0 0.111642 0 1.053193 0 0 0.098573 0.10435 0 1.059108 0
77
+ H H29 1 0.53290092 0.65582525 0.42697727 1 0 0.101758 0 0.988403 0 0 0.107414 0 1.056699 0 0 0.111637 0 1.053296 0 0 0.098562 0.104348 0 1.059206 0
78
+ H H30 1 0.99095548 0.22093524 0.76831139 1 0 0.085531 0 0.983906 0 0 0.096091 0 1.04593 0 0 0.097736 0 1.047326 0 0 0.094776 0.094841 0 1.04512 0
79
+ H H31 1 0.49097905 0.76830552 0.22093300 1 0 0.085651 0 0.983738 0 0 0.096231 0 1.045735 0 0 0.097869 0 1.047145 0 0 0.094834 0.094985 0 1.044918 0
80
+ H H32 1 0.20893406 0.05303781 0.74480178 1 0 0.087415 0 0.96788 0 0 0.095911 0 1.037777 0 0 0.098561 0 1.036835 0 0 0.096438 0.093976 0 1.038514 0
81
+ H H33 1 0.70896575 0.74479328 0.05304168 1 0 0.087272 0 0.967969 0 0 0.095822 0 1.037795 0 0 0.098502 0 1.036793 0 0 0.096424 0.093889 0 1.038522 0
82
+ H H34 1 0.54196434 0.20640103 0.81385716 1 0 0.090111 0 0.969405 0 0 0.100317 0 1.032705 0 0 0.102753 0 1.03251 0 0 0.09887 0.098548 0 1.032948 0
83
+ H H35 1 0.04194902 0.81386498 0.20639613 1 0 0.090177 0 0.969441 0 0 0.100409 0 1.03269 0 0 0.102846 0 1.032494 0 0 0.098891 0.098645 0 1.032931 0
84
+ H H36 1 0.72371915 0.19979009 0.99361117 1 0 0.082231 0 0.968886 0 0 0.094557 0 1.031076 0 0 0.096876 0 1.030669 0 0 0.098163 0.092879 0 1.031491 0
85
+ H H37 1 0.22371172 0.99361357 0.19978538 1 0 0.082205 0 0.96886 0 0 0.094555 0 1.031038 0 0 0.096873 0 1.030634 0 0 0.098159 0.092878 0 1.031453 0
86
+ H H38 1 0.95830143 0.03929763 0.02243670 1 0 0.075521 0 0.987573 0 0 0.086102 0 1.053476 0 0 0.088112 0 1.053563 0 0 0.093461 0.084661 0 1.053471 0
87
+ H H39 1 0.45830054 0.02242982 0.03929772 1 0 0.075612 0 0.987496 0 0 0.086202 0 1.053382 0 0 0.088213 0 1.053469 0 0 0.093519 0.084758 0 1.05337 0
88
+ H H40 1 0.01271178 0.88914939 0.86663779 1 0 0.09277 0 0.983762 0 0 0.098971 0 1.053801 0 0 0.101794 0 1.052917 0 0 0.096733 0.096898 0 1.054595 0
89
+ H H41 1 0.51271192 0.86662781 0.88914957 1 0 0.092741 0 0.983765 0 0 0.098928 0 1.053822 0 0 0.10175 0 1.052938 0 0 0.096689 0.096855 0 1.054616 0
90
+ H H42 1 0.82755068 0.89232528 0.69149972 1 0 0.099632 0 0.951473 0 0 0.10773 0 1.01835 0 0 0.111496 0 1.015232 0 0 0.102763 0.104928 0 1.02077 0
91
+ H H43 1 0.32755080 0.69149177 0.89233160 1 0 0.099755 0 0.951342 0 0 0.107802 0 1.018282 0 0 0.111568 0 1.015163 0 0 0.102801 0.104997 0 1.020708 0
92
+ C C44 1 0.57886555 0.60982546 0.71112190 1 0 0.637387 0 3.890482 0 0 0.592445 0 4.17458 0 0 0.625578 0 4.170236 0 0 0.186211 0.569964 0 4.176612 0
93
+ C C45 1 0.07886709 0.71112442 0.60982372 1 0 0.637242 0 3.890729 0 0 0.592331 0 4.174829 0 0 0.625465 0 4.17048 0 0 0.186083 0.569838 0 4.176871 0
94
+ C C46 1 0.63142877 0.47360894 0.72884618 1 0 -0.075085 0 3.6527 0 0 -0.12775 0 3.907198 0 0 -0.124915 0 3.909191 0 0 -0.078546 -0.129827 0 3.905831 0
95
+ C C47 1 0.13142824 0.72885272 0.47360643 1 0 -0.07504 0 3.652582 0 0 -0.127754 0 3.907135 0 0 -0.124927 0 3.909146 0 0 -0.078543 -0.129814 0 3.905746 0
96
+ C C48 1 0.61406172 0.44128787 0.94439584 1 0 -0.096064 0 3.683971 0 0 -0.191855 0 3.951135 0 0 -0.186483 0 3.956359 0 0 -0.159556 -0.195349 0 3.947441 0
97
+ C C49 1 0.11405779 0.94440097 0.44128649 1 0 -0.09621 0 3.684143 0 0 -0.191993 0 3.951329 0 0 -0.186614 0 3.956554 0 0 -0.159614 -0.195476 0 3.947632 0
98
+ C C50 1 0.66281775 0.07958434 0.47586174 1 0 -0.08484 0 3.757744 0 0 -0.044587 0 3.989496 0 0 -0.050454 0 4.016047 0 0 -0.022893 -0.040727 0 3.971533 0
99
+ C C51 1 0.16283102 0.47586218 0.07957586 1 0 -0.085043 0 3.757805 0 0 -0.044845 0 3.989665 0 0 -0.050715 0 4.016216 0 0 -0.022976 -0.040989 0 3.971705 0
100
+ C C52 1 0.62922654 0.02545730 0.36894660 1 0 -0.082459 0 3.745682 0 0 -0.100553 0 3.984443 0 0 -0.101698 0 4.006105 0 0 -0.084569 -0.099586 0 3.969817 0
101
+ C C53 1 0.12923396 0.36894888 0.02545180 1 0 -0.082324 0 3.745562 0 0 -0.1004 0 3.984321 0 0 -0.101547 0 4.005972 0 0 -0.084444 -0.099446 0 3.969679 0
102
+ C C54 1 0.71857564 0.06029706 0.25960936 1 0 -0.077443 0 3.779017 0 0 -0.088088 0 4.023639 0 0 -0.090958 0 4.045623 0 0 -0.093068 -0.086165 0 4.008706 0
103
+ C C55 1 0.21857935 0.25961089 0.06029127 1 0 -0.077486 0 3.778984 0 0 -0.088108 0 4.023574 0 0 -0.090976 0 4.045556 0 0 -0.093138 -0.086186 0 4.008646 0
104
+ C C56 1 0.84143559 0.14937320 0.25626896 1 0 -0.070665 0 3.765487 0 0 -0.084295 0 4.009496 0 0 -0.085114 0 4.030589 0 0 -0.089062 -0.083577 0 3.995127 0
105
+ C C57 1 0.34144578 0.25627096 0.14936703 1 0 -0.070677 0 3.765254 0 0 -0.084284 0 4.009256 0 0 -0.08512 0 4.030338 0 0 -0.089025 -0.083565 0 3.994888 0
106
+ C C58 1 0.87777218 0.20189263 0.36297722 1 0 -0.066938 0 3.758185 0 0 -0.075417 0 3.998129 0 0 -0.078351 0 4.019655 0 0 -0.086612 -0.073418 0 3.983457 0
107
+ C C59 1 0.37778588 0.36297659 0.20188453 1 0 -0.066959 0 3.758084 0 0 -0.075424 0 3.998025 0 0 -0.078359 0 4.019556 0 0 -0.0866 -0.07343 0 3.983362 0
108
+ C C60 1 0.78951524 0.16672348 0.47263484 1 0 -0.069955 0 3.733624 0 0 -0.087173 0 3.970562 0 0 -0.087857 0 3.992166 0 0 -0.080722 -0.086602 0 3.95593 0
109
+ C C61 1 0.28953146 0.47263359 0.16671493 1 0 -0.069787 0 3.733494 0 0 -0.086993 0 3.970419 0 0 -0.087675 0 3.992022 0 0 -0.080644 -0.086425 0 3.955791 0
110
+ C C62 1 0.37501941 0.16329342 0.62131062 1 0 -0.096535 0 3.781431 0 0 -0.055018 0 4.012864 0 0 -0.060968 0 4.039818 0 0 -0.029501 -0.051102 0 3.99459 0
111
+ C C63 1 0.87504067 0.62129838 0.16330255 1 0 -0.096536 0 3.781059 0 0 -0.055072 0 4.012569 0 0 -0.061025 0 4.039526 0 0 -0.029467 -0.051149 0 3.99429 0
112
+ C C64 1 0.39520425 0.27802766 0.55672345 1 0 -0.085756 0 3.765141 0 0 -0.106374 0 4.006835 0 0 -0.107727 0 4.029294 0 0 -0.090306 -0.105303 0 3.991551 0
113
+ C C65 1 0.89521800 0.55671436 0.27803526 1 0 -0.085711 0 3.765172 0 0 -0.10627 0 4.006883 0 0 -0.107626 0 4.029348 0 0 -0.090328 -0.105205 0 3.991599 0
114
+ C C66 1 0.27104369 0.37156744 0.56886965 1 0 -0.064279 0 3.764744 0 0 -0.074723 0 4.011502 0 0 -0.077158 0 4.032375 0 0 -0.090078 -0.073116 0 3.99741 0
115
+ C C67 1 0.77106036 0.56886037 0.37157676 1 0 -0.064298 0 3.764753 0 0 -0.074821 0 4.011506 0 0 -0.07726 0 4.032388 0 0 -0.090129 -0.073215 0 3.997417 0
116
+ C C68 1 0.12609940 0.35177461 0.64549359 1 0 -0.069336 0 3.737273 0 0 -0.082994 0 3.980558 0 0 -0.083804 0 3.999703 0 0 -0.09032 -0.082349 0 3.967627 0
117
+ C C69 1 0.62611099 0.64548713 0.35177518 1 0 -0.069343 0 3.737426 0 0 -0.083074 0 3.980737 0 0 -0.083881 0 3.999876 0 0 -0.090283 -0.082426 0 3.967804 0
118
+ C C70 1 0.10444961 0.23713607 0.70905805 1 0 -0.071951 0 3.768862 0 0 -0.079752 0 4.006897 0 0 -0.083099 0 4.030563 0 0 -0.093618 -0.077431 0 3.990832 0
119
+ C C71 1 0.60447252 0.70904908 0.23713979 1 0 -0.071912 0 3.769125 0 0 -0.079725 0 4.007157 0 0 -0.083071 0 4.030825 0 0 -0.093548 -0.077421 0 3.991119 0
120
+ C C72 1 0.22745698 0.14304749 0.69658583 1 0 -0.084492 0 3.753534 0 0 -0.101951 0 3.990946 0 0 -0.103629 0 4.013983 0 0 -0.087957 -0.100613 0 3.975247 0
121
+ C C73 1 0.72747616 0.69657860 0.14305129 1 0 -0.084539 0 3.753594 0 0 -0.102025 0 3.991033 0 0 -0.103708 0 4.01407 0 0 -0.088163 -0.100683 0 3.975321 0
122
+ C C74 1 0.67345896 0.05082791 0.73966757 1 0 -0.098493 0 3.772509 0 0 -0.056543 0 4.005763 0 0 -0.062089 0 4.031588 0 0 -0.025884 -0.052914 0 3.988307 0
123
+ C C75 1 0.17345576 0.73966571 0.05083011 1 0 -0.098698 0 3.772727 0 0 -0.056741 0 4.00596 0 0 -0.062294 0 4.031796 0 0 -0.025957 -0.053108 0 3.988503 0
124
+ C C76 1 0.64505272 0.13704039 0.82543397 1 0 -0.071876 0 3.73808 0 0 -0.093195 0 3.980909 0 0 -0.093789 0 4.001818 0 0 -0.087165 -0.092681 0 3.966769 0
125
+ C C77 1 0.14504441 0.82543595 0.13703803 1 0 -0.071974 0 3.738134 0 0 -0.093315 0 3.980979 0 0 -0.093909 0 4.001888 0 0 -0.087182 -0.092811 0 3.966851 0
126
+ C C78 1 0.74738996 0.13275686 0.92703001 1 0 -0.080187 0 3.781538 0 0 -0.091037 0 4.028496 0 0 -0.093227 0 4.048568 0 0 -0.095019 -0.089579 0 4.014914 0
127
+ C C79 1 0.24738350 0.92702889 0.13275490 1 0 -0.07999 0 3.781267 0 0 -0.090854 0 4.028213 0 0 -0.093044 0 4.048285 0 0 -0.094949 -0.089405 0 4.014645 0
128
+ C C80 1 0.87882151 0.04360301 0.94301128 1 0 -0.076808 0 3.765275 0 0 -0.088341 0 4.004591 0 0 -0.089717 0 4.026292 0 0 -0.093134 -0.087262 0 3.989788 0
129
+ C C81 1 0.37882038 0.94300448 0.04360294 1 0 -0.077023 0 3.765262 0 0 -0.088564 0 4.00459 0 0 -0.089941 0 4.02629 0 0 -0.09322 -0.087473 0 3.989773 0
130
+ C C82 1 0.90959413 0.95865722 0.85645471 1 0 -0.067403 0 3.743746 0 0 -0.074524 0 3.984689 0 0 -0.077087 0 4.005743 0 0 -0.089324 -0.072821 0 3.970514 0
131
+ C C83 1 0.40959591 0.85644721 0.95865838 1 0 -0.067354 0 3.743714 0 0 -0.074455 0 3.984615 0 0 -0.077018 0 4.005673 0 0 -0.089337 -0.072755 0 3.970437 0
132
+ C C84 1 0.80681639 0.96175854 0.75590702 1 0 -0.063094 0 3.717903 0 0 -0.083482 0 3.961708 0 0 -0.083884 0 3.981357 0 0 -0.080586 -0.083121 0 3.948575 0
133
+ C C85 1 0.30681674 0.75590042 0.96176304 1 0 -0.063098 0 3.717789 0 0 -0.083476 0 3.961653 0 0 -0.083874 0 3.981299 0 0 -0.080539 -0.083118 0 3.948518 0
134
+ O O86 1 0.47333241 0.63862161 0.62719132 1 0 -0.604382 0 2.019503 0 0 -0.533136 0 2.269333 0 0 -0.563505 0 2.261143 0 0 -0.33634 -0.511763 0 2.274044 0
135
+ O O87 1 0.97334636 0.62718562 0.63861893 1 0 -0.604397 0 2.019614 0 0 -0.533124 0 2.269401 0 0 -0.563496 0 2.261223 0 0 -0.336279 -0.511744 0 2.274115 0
136
+ O O88 1 0.63982965 0.68406848 0.77792330 1 0 -0.622392 0 2.042296 0 0 -0.551498 0 2.301856 0 0 -0.580064 0 2.291123 0 0 -0.334075 -0.531339 0 2.308432 0
137
+ O O89 1 0.13981575 0.77793007 0.68406619 1 0 -0.622356 0 2.042368 0 0 -0.551462 0 2.301898 0 0 -0.580025 0 2.291157 0 0 -0.334025 -0.531303 0 2.308484 0
138
+ O O90 1 0.72281623 0.43816666 0.83655058 1 0 -0.267948 0 2.343548 0 0 -0.188158 0 2.600184 0 0 -0.204162 0 2.600648 0 0 -0.246352 -0.176799 0 2.599466 0
139
+ O O91 1 0.22281264 0.83655542 0.43816579 1 0 -0.267858 0 2.34344 0 0 -0.188149 0 2.60016 0 0 -0.204173 0 2.60064 0 0 -0.246331 -0.176795 0 2.599434 0
qmof_database/relaxed_structures/qmof-091c04b.cif ADDED
@@ -0,0 +1,70 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu3H4(CO)10
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.03034418
5
+ _cell_length_b 5.86270803
6
+ _cell_length_c 9.69884027
7
+ _cell_angle_alpha 98.36829573
8
+ _cell_angle_beta 91.28494401
9
+ _cell_angle_gamma 95.40398760
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu3H4(CO)10
12
+ _chemical_formula_sum 'Cu3 H4 C10 O10'
13
+ _cell_volume 281.53999596
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
+ Cu Cu0 1 0.99999976 0.49999950 0.00000074 1 1.079004 0.700145 1.603279 0.533 1.098595 0.799236 1.974417 0.661 1.182512 0.85789 1.91973 0.744 0.710739 1.035913 0.756252 2.028141 0.606
45
+ Cu Cu1 1 0.18570456 0.04113142 0.12542878 1 1.04824 0.68943 1.630683 0.524 1.06407 0.788473 2.008087 0.651 1.157447 0.847525 1.939621 0.734 0.705413 0.994338 0.747935 2.071922 0.599
46
+ Cu Cu2 1 0.81429588 0.95886755 0.87457155 1 1.048241 0.689436 1.630695 0.524 1.064101 0.788475 2.008099 0.651 1.157491 0.847532 1.939593 0.734 0.705413 0.994349 0.747939 2.071944 0.599
47
+ H H3 1 0.22178194 0.83018200 0.54847851 1 0.124159 0.000245 0.919028 0.0 0.134977 0.000451 0.975437 0.0 0.138644 0.000301 0.973275 0.0 0.114854 0.132104 0.000619 0.977439 0.0
48
+ H H4 1 0.77821848 0.16981697 0.45152285 1 0.124137 0.000247 0.919045 0.0 0.134963 0.000451 0.975458 0.0 0.138631 0.000301 0.973297 0.0 0.11484 0.132094 0.000619 0.97746 0.0
49
+ H H5 1 0.71678989 0.79138434 0.09362266 1 0.430651 -0.001552 0.870854 -0.003 0.409849 0.000584 0.926601 0.0 0.422905 -4e-06 0.908526 -0.001 0.291274 0.40073 0.001104 0.939148 0.001
50
+ H H6 1 0.28321255 0.20861466 0.90637667 1 0.430751 -0.001554 0.870802 -0.003 0.409915 0.000584 0.926531 0.0 0.42297 -5e-06 0.908461 -0.001 0.291303 0.400798 0.001103 0.939076 0.001
51
+ C C7 1 0.35299286 0.74664734 0.27728075 1 0.652088 -0.011707 3.877839 -0.01 0.607174 -0.004316 4.175759 -0.005 0.645708 -0.004508 4.168196 -0.004 0.206749 0.580673 -0.003743 4.179501 -0.005
52
+ C C8 1 0.64700797 0.25335511 0.72271784 1 0.652107 -0.011708 3.877695 -0.01 0.607186 -0.004317 4.175607 -0.005 0.645721 -0.004506 4.168043 -0.004 0.206739 0.58069 -0.003743 4.179353 -0.005
53
+ C C9 1 0.67623424 0.35647277 0.22040488 1 0.685751 -0.013355 3.839092 -0.012 0.646907 -2.1e-05 4.140866 -0.001 0.691447 -0.000741 4.126621 -0.001 0.227238 0.616415 0.001407 4.147355 -0.001
54
+ C C10 1 0.32376458 0.64352966 0.77959470 1 0.685654 -0.013354 3.839268 -0.012 0.646814 -2.1e-05 4.141047 -0.001 0.691352 -0.00074 4.126801 -0.001 0.227182 0.616321 0.001408 4.147539 -0.001
55
+ C C11 1 0.42589956 0.62002431 0.39283247 1 -0.048762 0.005545 3.697065 0.006 -0.034578 0.004868 3.931507 0.006 -0.040672 0.00312 3.951938 0.004 -0.003422 -0.031385 0.00689 3.918875 0.007
56
+ C C12 1 0.57410089 0.37997466 0.60716683 1 -0.048826 0.005537 3.697137 0.006 -0.0346 0.004867 3.93155 0.006 -0.040695 0.003119 3.95198 0.004 -0.003421 -0.03142 0.00689 3.918942 0.007
57
+ C C13 1 0.58154403 0.43224911 0.36411804 1 -0.037882 0.012672 3.68817 0.014 -0.032796 0.005087 3.929538 0.006 -0.038913 0.002589 3.949967 0.004 0.001214 -0.029078 0.007975 3.916017 0.009
58
+ C C14 1 0.41845462 0.56775159 0.63588139 1 -0.037905 0.012681 3.688281 0.014 -0.032818 0.005088 3.929603 0.006 -0.038936 0.002589 3.950031 0.004 0.001145 -0.0291 0.007975 3.916089 0.009
59
+ C C15 1 0.34436681 0.68587643 0.52847867 1 -0.054445 0.005634 3.652314 0.005 -0.089612 0.002259 3.903993 0.002 -0.088543 0.00101 3.922257 0.001 -0.0678 -0.08996 0.002974 3.892382 0.002
60
+ C C16 1 0.65563165 0.31412253 0.47152060 1 -0.05434 0.00564 3.652252 0.005 -0.089551 0.002259 3.903962 0.002 -0.088481 0.001009 3.922221 0.001 -0.067769 -0.089898 0.002974 3.892358 0.002
61
+ O O17 1 0.21513845 0.92084195 0.30348527 1 -0.58304 0.095031 1.997175 0.132 -0.559732 0.06011 2.266784 0.091 -0.603622 0.043163 2.258956 0.071 -0.317027 -0.529134 0.070704 2.272556 0.101
62
+ O O18 1 0.78486414 0.07915876 0.69651629 1 -0.583052 0.09503 1.997146 0.132 -0.559737 0.060111 2.266765 0.091 -0.603628 0.043163 2.258931 0.071 -0.317026 -0.529135 0.070703 2.27254 0.101
63
+ O O19 1 0.43213562 0.67861829 0.15611195 1 -0.642444 0.000745 2.073619 0.006 -0.604447 -0.000982 2.329049 0.003 -0.632038 -0.0029 2.313833 0.0 -0.307191 -0.583066 0.001457 2.337855 0.005
64
+ O O20 1 0.56786553 0.32138761 0.84388902 1 -0.642429 0.000745 2.07345 0.006 -0.604462 -0.000982 2.328945 0.003 -0.632053 -0.002899 2.313727 0.0 -0.307162 -0.58307 0.001458 2.337734 0.005
65
+ O O21 1 0.90687280 0.44625349 0.19254698 1 -0.606688 0.085832 2.097781 0.121 -0.591575 0.054296 2.390479 0.083 -0.635497 0.037276 2.378911 0.063 -0.310361 -0.558499 0.066423 2.39641 0.095
66
+ O O22 1 0.09312602 0.55374894 0.80745261 1 -0.606652 0.085836 2.097825 0.121 -0.591542 0.054297 2.390535 0.083 -0.635464 0.037277 2.378968 0.063 -0.310315 -0.558461 0.066423 2.396466 0.095
67
+ O O23 1 0.54799280 0.19357997 0.13763421 1 -0.594662 0.078702 2.161273 0.112 -0.58343 0.051482 2.474251 0.08 -0.627202 0.036066 2.459356 0.062 -0.311373 -0.550678 0.062721 2.482706 0.092
68
+ O O24 1 0.45200586 0.80642074 0.86236419 1 -0.594604 0.078699 2.161347 0.112 -0.583393 0.05148 2.474327 0.08 -0.627166 0.036063 2.459424 0.062 -0.311353 -0.550637 0.06272 2.48278 0.092
69
+ O O25 1 0.88521167 0.81285767 0.04184843 1 -0.912416 0.202706 2.069712 0.28 -0.916094 0.138091 2.414178 0.203 -0.98091 0.108154 2.379884 0.172 -0.584922 -0.870406 0.155406 2.439059 0.218
70
+ O O26 1 0.11478880 0.18714131 0.95814984 1 -0.912634 0.202693 2.069709 0.28 -0.916184 0.138093 2.414164 0.203 -0.981006 0.108156 2.379866 0.172 -0.584961 -0.870497 0.155411 2.439047 0.218
qmof_database/relaxed_structures/qmof-0a6d9a9.cif ADDED
@@ -0,0 +1,108 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH9C7IN
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.01458983
5
+ _cell_length_b 10.25092640
6
+ _cell_length_c 10.25094006
7
+ _cell_angle_alpha 94.86362907
8
+ _cell_angle_beta 94.13504565
9
+ _cell_angle_gamma 94.13597638
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH9C7IN
12
+ _chemical_formula_sum 'Cu4 H36 C28 I4 N4'
13
+ _cell_volume 834.37166195
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
+ Cu Cu0 1 0.88310872 0.88735288 0.01327790 1 0 0.237789 0.144162 0 2.721322 0
34
+ Cu Cu1 1 0.61689067 0.98672541 0.11264128 1 0 0.237841 0.144235 0 2.721339 0
35
+ Cu Cu2 1 0.11689224 0.11264483 0.98672108 1 0 0.237787 0.14408 0 2.721386 0
36
+ Cu Cu3 1 0.38310891 0.01327133 0.88735850 1 0 0.237818 0.144227 0 2.721305 0
37
+ H H4 1 0.20495118 0.76324233 0.04551410 1 0 0.097349 0.077842 0 1.048595 0
38
+ H H5 1 0.29504487 0.95448763 0.23675502 1 0 0.09735 0.077827 0 1.04852 0
39
+ H H6 1 0.79505401 0.23675929 0.95448257 1 0 0.097334 0.077787 0 1.048664 0
40
+ H H7 1 0.70495185 0.04550522 0.76323839 1 0 0.097375 0.077823 0 1.048548 0
41
+ H H8 1 0.10849290 0.42120173 0.25429768 1 0 0.100669 0.111461 0 1.01839 0
42
+ H H9 1 0.39149243 0.74571446 0.57880264 1 0 0.100682 0.111427 0 1.018324 0
43
+ H H10 1 0.89151422 0.57879496 0.74569967 1 0 0.10063 0.111409 0 1.01847 0
44
+ H H11 1 0.60849613 0.25429612 0.42120446 1 0 0.100652 0.11144 0 1.018411 0
45
+ H H12 1 0.71974806 0.66717799 0.13869368 1 0 0.101138 0.081975 0 1.041857 0
46
+ H H13 1 0.78024423 0.86130365 0.33281641 1 0 0.101133 0.081933 0 1.041822 0
47
+ H H14 1 0.28025644 0.33281773 0.86130341 1 0 0.101146 0.081967 0 1.041898 0
48
+ H H15 1 0.21975144 0.13869214 0.66718694 1 0 0.101154 0.082011 0 1.041773 0
49
+ H H16 1 0.44067237 0.64764749 0.21444322 1 0 0.08767 0.124524 0 1.044634 0
50
+ H H17 1 0.05931905 0.78555888 0.35235033 1 0 0.087689 0.124591 0 1.044588 0
51
+ H H18 1 0.55933023 0.35235317 0.78555222 1 0 0.087658 0.124502 0 1.044624 0
52
+ H H19 1 0.94067234 0.21444285 0.64764936 1 0 0.08769 0.124594 0 1.044601 0
53
+ H H20 1 0.38903339 0.47469199 0.19912036 1 0 0.079992 0.121328 0 1.043802 0
54
+ H H21 1 0.11095813 0.80088475 0.52530877 1 0 0.080066 0.121469 0 1.04369 0
55
+ H H22 1 0.61097298 0.52530961 0.80088126 1 0 0.080012 0.121342 0 1.043828 0
56
+ H H23 1 0.88903940 0.19911595 0.47469123 1 0 0.080061 0.121441 0 1.043733 0
57
+ H H24 1 0.40995606 0.56128213 0.05737149 1 0 0.085238 0.127015 0 1.031516 0
58
+ H H25 1 0.09004004 0.94263088 0.43871634 1 0 0.085201 0.12698 0 1.031601 0
59
+ H H26 1 0.59004285 0.43871954 0.94262770 1 0 0.085226 0.126999 0 1.031528 0
60
+ H H27 1 0.90995895 0.05737177 0.56128489 1 0 0.085207 0.126999 0 1.031617 0
61
+ H H28 1 0.67866743 0.39477461 0.19262951 1 0 0.079424 0.131286 0 1.045301 0
62
+ H H29 1 0.82131949 0.80737944 0.60522423 1 0 0.079424 0.131265 0 1.045388 0
63
+ H H30 1 0.32134128 0.60522598 0.80737608 1 0 0.079455 0.131287 0 1.045308 0
64
+ H H31 1 0.17867585 0.19262422 0.39477783 1 0 0.079431 0.131228 0 1.045288 0
65
+ H H32 1 0.83216362 0.37095235 0.31887390 1 0 0.083137 0.123361 0 1.032803 0
66
+ H H33 1 0.66782305 0.68113625 0.62904847 1 0 0.083149 0.123372 0 1.032719 0
67
+ H H34 1 0.16784535 0.62905020 0.68112992 1 0 0.083147 0.123366 0 1.032814 0
68
+ H H35 1 0.33217657 0.31887228 0.37095721 1 0 0.083139 0.123316 0 1.032742 0
69
+ H H36 1 0.70050842 0.50344194 0.33746022 1 0 0.089942 0.127928 0 1.00983 0
70
+ H H37 1 0.79947767 0.66254974 0.49655629 1 0 0.089985 0.127947 0 1.009869 0
71
+ H H38 1 0.29950161 0.49655865 0.66254058 1 0 0.089921 0.127863 0 1.009851 0
72
+ H H39 1 0.20051674 0.33745687 0.50344694 1 0 0.08994 0.127888 0 1.009923 0
73
+ C C40 1 0.12130871 0.69630473 0.09295598 1 0 0.030518 0.00905 0 3.89092 0
74
+ C C41 1 0.37869124 0.90704224 0.30369300 1 0 0.030492 0.008979 0 3.890958 0
75
+ C C42 1 0.87869156 0.30369791 0.90704339 1 0 0.030541 0.009089 0 3.891014 0
76
+ C C43 1 0.62130910 0.09294960 0.69630153 1 0 0.03046 0.009009 0 3.891059 0
77
+ C C44 1 0.18206721 0.58936457 0.15226030 1 0 -0.004134 0.148512 0 3.973801 0
78
+ C C45 1 0.31792441 0.84773820 0.41063185 1 0 -0.004068 0.148712 0 3.973688 0
79
+ C C46 1 0.81794011 0.41063408 0.84773917 1 0 -0.004123 0.148557 0 3.973681 0
80
+ C C47 1 0.68206775 0.15225958 0.58937048 1 0 -0.004152 0.148639 0 3.973725 0
81
+ C C48 1 0.06665983 0.50704818 0.20898187 1 0 -0.077966 -0.168688 0 3.879285 0
82
+ C C49 1 0.43333536 0.79102593 0.49295139 1 0 -0.078013 -0.168671 0 3.87928 0
83
+ C C50 1 0.93335254 0.49295044 0.79101403 1 0 -0.077905 -0.168593 0 3.879397 0
84
+ C C51 1 0.56666247 0.20897771 0.50705180 1 0 -0.077907 -0.16866 0 3.879256 0
85
+ C C52 1 0.89747547 0.53280956 0.20711594 1 0 -0.007534 0.140948 0 3.99296 0
86
+ C C53 1 0.60251831 0.79289387 0.46719413 1 0 -0.007512 0.140859 0 3.993273 0
87
+ C C54 1 0.10252950 0.46719010 0.79288054 1 0 -0.007605 0.140831 0 3.993169 0
88
+ C C55 1 0.39747587 0.20711077 0.53280989 1 0 -0.007574 0.140868 0 3.993116 0
89
+ C C56 1 0.85009842 0.64237009 0.14549384 1 0 0.025824 -0.00646 0 3.911982 0
90
+ C C57 1 0.64989227 0.85450974 0.35762649 1 0 0.025833 -0.006368 0 3.912082 0
91
+ C C58 1 0.14990507 0.35762761 0.85450238 1 0 0.025855 -0.006388 0 3.911974 0
92
+ C C59 1 0.35010272 0.14549097 0.64237627 1 0 0.025859 -0.006412 0 3.91201 0
93
+ C C60 1 0.36487461 0.56646687 0.15623087 1 0 -0.245355 -0.415409 0 3.952544 0
94
+ C C61 1 0.13511775 0.84377302 0.43353063 1 0 -0.245408 -0.415634 0 3.952608 0
95
+ C C62 1 0.63512670 0.43353379 0.84376742 1 0 -0.245366 -0.415416 0 3.952443 0
96
+ C C63 1 0.86487966 0.15622669 0.56647025 1 0 -0.245419 -0.415638 0 3.952527 0
97
+ C C64 1 0.77104525 0.44643602 0.26762076 1 0 -0.245365 -0.416377 0 3.958985 0
98
+ C C65 1 0.72894358 0.73238989 0.55356203 1 0 -0.245458 -0.416362 0 3.959168 0
99
+ C C66 1 0.22895816 0.55356167 0.73238229 1 0 -0.245365 -0.416285 0 3.959058 0
100
+ C C67 1 0.27105558 0.26761471 0.44644329 1 0 -0.24537 -0.416212 0 3.959088 0
101
+ I I68 1 0.57345388 0.81313516 0.90942799 1 0 -0.156213 -0.289859 0 2.320901 0
102
+ I I69 1 0.92654718 0.09057397 0.18686335 1 0 -0.156205 -0.289828 0 2.32078 0
103
+ I I70 1 0.42654716 0.18686354 0.09057304 1 0 -0.156211 -0.289849 0 2.320872 0
104
+ I I71 1 0.07345150 0.90942573 0.81313566 1 0 -0.156209 -0.289844 0 2.320827 0
105
+ N N72 1 0.95908867 0.72283110 0.08980821 1 0 -0.362138 -0.172613 0 3.695783 0
106
+ N N73 1 0.54090342 0.91019299 0.27716626 1 0 -0.36217 -0.1727 0 3.696032 0
107
+ N N74 1 0.04090872 0.27716765 0.91018576 1 0 -0.362119 -0.172576 0 3.695793 0
108
+ N N75 1 0.45909595 0.08980180 0.72283237 1 0 -0.362171 -0.172708 0 3.695973 0
qmof_database/relaxed_structures/qmof-0b653b1.cif ADDED
@@ -0,0 +1,213 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH14C21SN2(OF)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.06456157
5
+ _cell_length_b 14.04986142
6
+ _cell_length_c 16.87279331
7
+ _cell_angle_alpha 90.00015270
8
+ _cell_angle_beta 96.07426551
9
+ _cell_angle_gamma 90.00017359
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH14C21SN2(OF)3
12
+ _chemical_formula_sum 'Ag4 H56 C84 S4 N8 O12 F12'
13
+ _cell_volume 2136.78410602
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Ag Ag0 1 0.21182843 0.64079772 0.71657464 1 0.583467 0 0.504626 0.379499 0 1.885709 0
35
+ Ag Ag1 1 0.28816511 0.14079867 0.78342819 1 0.583464 0 0.504631 0.379519 0 1.885757 0
36
+ Ag Ag2 1 0.78817567 0.35920335 0.28342452 1 0.583517 0 0.504653 0.379562 0 1.885793 0
37
+ Ag Ag3 1 0.71182795 0.85920241 0.21657453 1 0.58348 0 0.504617 0.3795 0 1.885737 0
38
+ H H4 1 0.99171775 0.56616443 0.79262924 1 0.090129 0 0.098496 0.098125 0 1.075785 0
39
+ H H5 1 0.50827677 0.06616457 0.70737000 1 0.090128 0 0.098543 0.098261 0 1.075782 0
40
+ H H6 1 0.00828413 0.43383950 0.20736980 1 0.090197 0 0.098514 0.098207 0 1.075712 0
41
+ H H7 1 0.49173070 0.93383579 0.29263230 1 0.090248 0 0.098576 0.098257 0 1.075801 0
42
+ H H8 1 0.80813240 0.47932223 0.86516430 1 0.086001 0 0.110414 0.108209 0 0.99142 0
43
+ H H9 1 0.69185866 0.97932382 0.63483329 1 0.085713 0 0.110377 0.108134 0 0.991532 0
44
+ H H10 1 0.19186615 0.52068383 0.13483456 1 0.085679 0 0.110432 0.108225 0 0.991428 0
45
+ H H11 1 0.30814547 0.02067441 0.36516824 1 0.085694 0 0.110376 0.108128 0 0.99158 0
46
+ H H12 1 0.83355493 0.30513125 0.88936572 1 0.129973 0 0.109617 0.122735 0 1.019019 0
47
+ H H13 1 0.66643635 0.80513129 0.61063091 1 0.130011 0 0.109616 0.122783 0 1.018884 0
48
+ H H14 1 0.16644032 0.69487481 0.11063416 1 0.129688 0 0.109648 0.122818 0 1.018968 0
49
+ H H15 1 0.33355997 0.19486694 0.38936606 1 0.129997 0 0.10965 0.122822 0 1.019029 0
50
+ H H16 1 0.04477632 0.21614944 0.84061472 1 0.088473 0 0.098007 0.094465 0 1.08264 0
51
+ H H17 1 0.45521202 0.71615235 0.65938443 1 0.088507 0 0.098035 0.094516 0 1.082531 0
52
+ H H18 1 0.95521672 0.78385377 0.15938622 1 0.088415 0 0.098019 0.094495 0 1.082545 0
53
+ H H19 1 0.54478212 0.28385086 0.34061597 1 0.088485 0 0.098014 0.094467 0 1.082616 0
54
+ H H20 1 0.63761580 0.45164470 0.73254487 1 0.080615 0 0.097516 0.097356 0 1.035223 0
55
+ H H21 1 0.86238845 0.95164778 0.76745395 1 0.080849 0 0.097513 0.097349 0 1.035256 0
56
+ H H22 1 0.36238278 0.54834997 0.26745577 1 0.080838 0 0.097512 0.097369 0 1.035203 0
57
+ H H23 1 0.13761454 0.04835330 0.23254455 1 0.080643 0 0.09751 0.097368 0 1.035216 0
58
+ H H24 1 0.79868052 0.54933182 0.65337988 1 0.12906 0 0.099677 0.108588 0 1.017108 0
59
+ H H25 1 0.70132277 0.04933280 0.84661860 1 0.129055 0 0.099683 0.108586 0 1.017156 0
60
+ H H26 1 0.20132363 0.45066428 0.34662284 1 0.129064 0 0.099684 0.108603 0 1.017108 0
61
+ H H27 1 0.29867800 0.95066828 0.15337979 1 0.129067 0 0.099677 0.108608 0 1.017176 0
62
+ H H28 1 0.68902926 0.64090182 0.53736399 1 0.088966 0 0.096919 0.095346 0 1.049815 0
63
+ H H29 1 0.81097006 0.14090197 0.96263329 1 0.088944 0 0.096903 0.095308 0 1.049893 0
64
+ H H30 1 0.31097487 0.35909499 0.46263635 1 0.088865 0 0.096925 0.095305 0 1.049819 0
65
+ H H31 1 0.18903182 0.85909769 0.03736515 1 0.088937 0 0.096903 0.095317 0 1.049838 0
66
+ H H32 1 0.41494159 0.63633560 0.49809104 1 0.088579 0 0.098991 0.101825 0 1.025566 0
67
+ H H33 1 0.08505291 0.13633595 0.00191348 1 0.088515 0 0.098979 0.101818 0 1.025536 0
68
+ H H34 1 0.58506254 0.36366191 0.50190989 1 0.088607 0 0.098975 0.101782 0 1.025595 0
69
+ H H35 1 0.91494566 0.86366370 0.99808658 1 0.088533 0 0.098982 0.101848 0 1.025473 0
70
+ H H36 1 0.25331485 0.54220653 0.57750659 1 0.092715 0 0.096007 0.110159 0 1.04263 0
71
+ H H37 1 0.24668824 0.04220500 0.92250186 1 0.092669 0 0.095991 0.110151 0 1.042542 0
72
+ H H38 1 0.74669039 0.45778885 0.42249441 1 0.092662 0 0.096005 0.110188 0 1.042572 0
73
+ H H39 1 0.75331367 0.95779608 0.07749896 1 0.092716 0 0.096012 0.110147 0 1.042571 0
74
+ H H40 1 0.61469148 0.28214275 0.79548528 1 0.114441 0 0.101722 0.107429 0 1.026899 0
75
+ H H41 1 0.88530193 0.78214852 0.70451438 1 0.114407 0 0.101702 0.107351 0 1.027005 0
76
+ H H42 1 0.38530041 0.71785263 0.20451264 1 0.114357 0 0.10173 0.107369 0 1.027 0
77
+ H H43 1 0.11470881 0.21786039 0.29548395 1 0.114434 0 0.101699 0.10733 0 1.026988 0
78
+ H H44 1 0.81218876 0.19351066 0.73552520 1 0.08297 0 0.096417 0.094799 0 1.032148 0
79
+ H H45 1 0.68780643 0.69351480 0.76447553 1 0.082944 0 0.096431 0.094816 0 1.032092 0
80
+ H H46 1 0.18780313 0.80648757 0.26447272 1 0.082893 0 0.096406 0.094815 0 1.032065 0
81
+ H H47 1 0.31220316 0.30649054 0.23551917 1 0.08319 0 0.096453 0.094807 0 1.032139 0
82
+ H H48 1 0.77369941 0.14334264 0.59283701 1 0.104754 0 0.103912 0.107578 0 0.995515 0
83
+ H H49 1 0.72630108 0.64334518 0.90716449 1 0.104784 0 0.103949 0.107653 0 0.995477 0
84
+ H H50 1 0.22629584 0.85665132 0.40716286 1 0.104603 0 0.103948 0.107675 0 0.995435 0
85
+ H H51 1 0.27370073 0.35665589 0.09282921 1 0.104609 0 0.104021 0.107777 0 0.995374 0
86
+ H H52 1 0.53248316 0.17414471 0.51338718 1 0.091695 0 0.10379 0.105354 0 1.006572 0
87
+ H H53 1 0.96751745 0.67415083 0.98661143 1 0.091767 0 0.103781 0.105299 0 1.006651 0
88
+ H H54 1 0.46751098 0.82584356 0.48661264 1 0.091967 0 0.103788 0.105322 0 1.006572 0
89
+ H H55 1 0.03247776 0.32585167 0.01338607 1 0.091698 0 0.103788 0.105328 0 1.006579 0
90
+ H H56 1 0.33407592 0.26260171 0.57270278 1 0.098509 0 0.099342 0.109519 0 1.034505 0
91
+ H H57 1 0.16592262 0.76260705 0.92729584 1 0.09852 0 0.099373 0.10953 0 1.034553 0
92
+ H H58 1 0.66591486 0.73738656 0.42729508 1 0.098178 0 0.099369 0.109572 0 1.034558 0
93
+ H H59 1 0.83407709 0.23739474 0.07270664 1 0.098505 0 0.099369 0.109532 0 1.034541 0
94
+ C C60 1 0.33388874 0.43843213 0.70831310 1 0.544197 0 0.140867 0.153493 0 3.909475 0
95
+ C C61 1 0.16611186 0.93843419 0.79168898 1 0.54414 0 0.140863 0.153512 0 3.909619 0
96
+ C C62 1 0.66611091 0.56156539 0.29168464 1 0.544213 0 0.140821 0.153398 0 3.90963 0
97
+ C C63 1 0.83389226 0.06156974 0.20831136 1 0.54419 0 0.140889 0.153506 0 3.909527 0
98
+ C C64 1 0.12212504 0.44027404 0.77581559 1 0.484784 0 0.116569 0.173108 0 3.97442 0
99
+ C C65 1 0.37787223 0.94027559 0.72418573 1 0.484824 0 0.116538 0.172979 0 3.974651 0
100
+ C C66 1 0.87787686 0.55972703 0.22418464 1 0.484876 0 0.11655 0.173083 0 3.974516 0
101
+ C C67 1 0.62212970 0.05972691 0.27581687 1 0.484837 0 0.116545 0.17315 0 3.974699 0
102
+ C C68 1 0.00214483 0.48974706 0.80360241 1 -0.037603 0 -0.083116 -0.150841 0 3.947036 0
103
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104
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105
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106
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107
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108
+ C C74 1 0.09945236 0.55896387 0.15642045 1 -0.025648 0 -0.070693 -0.044067 0 3.952836 0
109
+ C C75 1 0.40055167 0.05895740 0.34358026 1 -0.025448 0 -0.070614 -0.043863 0 3.952771 0
110
+ C C76 1 0.91520975 0.34190886 0.85737515 1 -0.048446 0 -0.072819 -0.057021 0 3.939381 0
111
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112
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113
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114
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115
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116
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117
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118
+ C C84 1 0.13623666 0.34024462 0.78904668 1 0.435668 0 0.115099 0.173374 0 3.979629 0
119
+ C C85 1 0.36375787 0.84024681 0.71095368 1 0.435637 0 0.115145 0.173501 0 3.979579 0
120
+ C C86 1 0.86376081 0.65975717 0.21095391 1 0.435663 0 0.115092 0.173432 0 3.979756 0
121
+ C C87 1 0.63624407 0.15975569 0.28904952 1 0.435653 0 0.115131 0.173375 0 3.979885 0
122
+ C C88 1 0.34681284 0.33770377 0.72095138 1 0.59143 0 0.146026 0.158259 0 3.897816 0
123
+ C C89 1 0.15318723 0.83770647 0.77904927 1 0.591445 0 0.146031 0.158157 0 3.897905 0
124
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125
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126
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129
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130
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143
+ C C109 1 0.03601030 0.09715627 0.95001362 1 -0.097562 0 -0.087251 -0.062193 0 3.981526 0
144
+ C C110 1 0.53601444 0.40284224 0.45001090 1 -0.097975 0 -0.087232 -0.062217 0 3.981582 0
145
+ C C111 1 0.96399272 0.90284410 0.04998726 1 -0.097469 0 -0.087264 -0.062251 0 3.981509 0
146
+ C C112 1 0.37245502 0.54476329 0.59510581 1 -0.060075 0 -0.099381 -0.146672 0 3.991154 0
147
+ C C113 1 0.12754249 0.04476217 0.90489879 1 -0.059603 0 -0.099265 -0.146611 0 3.991064 0
148
+ C C114 1 0.62754689 0.45523494 0.40489442 1 -0.059903 0 -0.099388 -0.146752 0 3.991058 0
149
+ C C115 1 0.87245831 0.95523962 0.09510197 1 -0.05958 0 -0.099308 -0.14659 0 3.990951 0
150
+ C C116 1 0.46374177 0.28077089 0.68719685 1 -0.023033 0 -0.022949 0.00836 0 4.058713 0
151
+ C C117 1 0.03625467 0.78077418 0.81280348 1 -0.023122 0 -0.022939 0.008467 0 4.058637 0
152
+ C C118 1 0.53625013 0.71922307 0.31280166 1 -0.023173 0 -0.022894 0.008448 0 4.058585 0
153
+ C C119 1 0.96374948 0.21922975 0.18719924 1 -0.023146 0 -0.022967 0.008334 0 4.058789 0
154
+ C C120 1 0.59742008 0.25932106 0.73341878 1 -0.073582 0 -0.092561 -0.132727 0 3.983187 0
155
+ C C121 1 0.90257655 0.75932492 0.76658159 1 -0.073394 0 -0.09253 -0.13264 0 3.983023 0
156
+ C C122 1 0.40257403 0.74067575 0.26657926 1 -0.073475 0 -0.092581 -0.132628 0 3.983116 0
157
+ C C123 1 0.09742978 0.24068470 0.23341828 1 -0.073027 0 -0.092557 -0.132618 0 3.983465 0
158
+ C C124 1 0.70807235 0.20912275 0.69960061 1 -0.101148 0 -0.091665 -0.074797 0 4.000485 0
159
+ C C125 1 0.79192293 0.70912793 0.80040076 1 -0.10115 0 -0.091707 -0.074842 0 4.000292 0
160
+ C C126 1 0.29192288 0.79087405 0.30039808 1 -0.100934 0 -0.091644 -0.074853 0 4.000318 0
161
+ C C127 1 0.20807893 0.29088027 0.19959650 1 -0.101766 0 -0.091701 -0.074856 0 4.000621 0
162
+ C C128 1 0.68581827 0.17979420 0.62016566 1 -0.00798 0 -0.086766 -0.081214 0 3.992451 0
163
+ C C129 1 0.81418019 0.67979683 0.87983581 1 -0.008138 0 -0.086752 -0.081271 0 3.992325 0
164
+ C C130 1 0.31417697 0.82020190 0.37983362 1 -0.008173 0 -0.086791 -0.081352 0 3.992339 0
165
+ C C131 1 0.18582167 0.32020852 0.12016086 1 -0.008178 0 -0.08686 -0.081436 0 3.992381 0
166
+ C C132 1 0.55066033 0.19816143 0.57504414 1 -0.098069 0 -0.083507 -0.059508 0 3.975915 0
167
+ C C133 1 0.94934152 0.69816661 0.92495577 1 -0.097933 0 -0.083518 -0.05946 0 3.975978 0
168
+ C C134 1 0.44933600 0.80182897 0.42495461 1 -0.098506 0 -0.083481 -0.059405 0 3.975834 0
169
+ C C135 1 0.05066147 0.30183589 0.07504332 1 -0.09791 0 -0.083501 -0.059436 0 3.975903 0
170
+ C C136 1 0.43953048 0.24862309 0.60813644 1 -0.040356 0 -0.08718 -0.125017 0 3.953951 0
171
+ C C137 1 0.06046799 0.74862668 0.89186155 1 -0.040401 0 -0.087253 -0.125101 0 3.954058 0
172
+ C C138 1 0.56046363 0.75136732 0.39186159 1 -0.039497 0 -0.087271 -0.12515 0 3.953992 0
173
+ C C139 1 0.93953392 0.25137582 0.10813868 1 -0.040287 0 -0.087248 -0.125059 0 3.953978 0
174
+ C C140 1 0.00605440 0.66709628 0.44762550 1 1.607961 0 0.285617 0.502374 0 4.044666 0
175
+ C C141 1 0.49394242 0.16709048 0.05237506 1 1.607759 0 0.285551 0.50199 0 4.045315 0
176
+ C C142 1 0.99394416 0.33290480 0.55237396 1 1.607723 0 0.285622 0.502209 0 4.045037 0
177
+ C C143 1 0.50605950 0.83291131 0.94762635 1 1.607736 0 0.285544 0.502097 0 4.045251 0
178
+ S S144 1 0.00860577 0.72564221 0.54714467 1 3.283796 0 0.472787 0.982235 0 6.417697 0
179
+ S S145 1 0.49139707 0.22563913 0.95285765 1 3.283659 0 0.472798 0.982281 0 6.417602 0
180
+ S S146 1 0.99139947 0.27435744 0.45285692 1 3.283748 0 0.472807 0.982253 0 6.417782 0
181
+ S S147 1 0.50860484 0.77436124 0.04714317 1 3.283434 0 0.472757 0.982223 0 6.417772 0
182
+ N N148 1 0.22428425 0.48738487 0.73636723 1 -1.168434 0 -0.318134 -0.233667 0 3.5312 0
183
+ N N149 1 0.27571440 0.98738705 0.76363604 1 -1.168517 0 -0.318113 -0.23362 0 3.531402 0
184
+ N N150 1 0.77571764 0.51261336 0.26363181 1 -1.168498 0 -0.318159 -0.233652 0 3.531369 0
185
+ N N151 1 0.72428753 0.01261545 0.23636656 1 -1.168385 0 -0.318146 -0.233748 0 3.531279 0
186
+ N N152 1 0.25020788 0.29129616 0.76073921 1 -1.168709 0 -0.3148 -0.225939 0 3.557923 0
187
+ N N153 1 0.24978973 0.79129750 0.73926120 1 -1.168786 0 -0.314747 -0.225842 0 3.557966 0
188
+ N N154 1 0.74978736 0.70870278 0.23926007 1 -1.16875 0 -0.314736 -0.225856 0 3.558003 0
189
+ N N155 1 0.75021554 0.20870429 0.26074217 1 -1.168791 0 -0.314759 -0.225916 0 3.558178 0
190
+ O O156 1 0.01631278 0.64271907 0.60094875 1 -1.315853 0 -0.354487 -0.571658 0 2.327437 0
191
+ O O157 1 0.48368628 0.14271793 0.89905141 1 -1.315891 0 -0.354508 -0.571652 0 2.327393 0
192
+ O O158 1 0.98368911 0.35727774 0.39905089 1 -1.315783 0 -0.354479 -0.571691 0 2.327572 0
193
+ O O159 1 0.51631121 0.85728101 0.10095036 1 -1.315758 0 -0.354507 -0.571657 0 2.327419 0
194
+ O O160 1 0.86708780 0.77595600 0.54159814 1 -1.327055 0 -0.344882 -0.561747 0 2.212924 0
195
+ O O161 1 0.63290564 0.27595507 0.95840565 1 -1.327062 0 -0.344832 -0.561713 0 2.213059 0
196
+ O O162 1 0.13291524 0.22404579 0.45840392 1 -1.327154 0 -0.344902 -0.561758 0 2.213037 0
197
+ O O163 1 0.36709625 0.72404458 0.04159339 1 -1.327011 0 -0.344827 -0.561723 0 2.21312 0
198
+ O O164 1 0.14123625 0.78435966 0.55291074 1 -1.317204 0 -0.345639 -0.550045 0 2.194354 0
199
+ O O165 1 0.35875688 0.28435700 0.94708882 1 -1.316948 0 -0.345662 -0.550055 0 2.194141 0
200
+ O O166 1 0.85876788 0.21563715 0.44708960 1 -1.317091 0 -0.345625 -0.549996 0 2.194198 0
201
+ O O167 1 0.64124501 0.71564550 0.05291022 1 -1.316922 0 -0.345636 -0.550029 0 2.194286 0
202
+ F F168 1 0.98986832 0.73217252 0.38749967 1 -0.613788 0 -0.098154 -0.190134 0 1.377718 0
203
+ F F169 1 0.51011030 0.23216739 0.11250193 1 -0.613687 0 -0.09823 -0.190075 0 1.377833 0
204
+ F F170 1 0.01011584 0.26782926 0.61250021 1 -0.613723 0 -0.098186 -0.190081 0 1.377758 0
205
+ F F171 1 0.48988828 0.76783725 0.88749872 1 -0.61362 0 -0.09816 -0.19003 0 1.377865 0
206
+ F F172 1 0.88980181 0.60508584 0.43543411 1 -0.620355 0 -0.091928 -0.18475 0 1.398714 0
207
+ F F173 1 0.61020280 0.10509000 0.06456977 1 -0.620389 0 -0.091915 -0.184698 0 1.398925 0
208
+ F F174 1 0.11020014 0.39490883 0.56456908 1 -0.620331 0 -0.091914 -0.184747 0 1.398963 0
209
+ F F175 1 0.38980025 0.89491393 0.93543348 1 -0.620415 0 -0.091921 -0.184754 0 1.398865 0
210
+ F F176 1 0.13217330 0.61724252 0.44081858 1 -0.617137 0 -0.084688 -0.16685 0 1.382377 0
211
+ F F177 1 0.36782986 0.11722653 0.05917806 1 -0.617055 0 -0.08457 -0.166648 0 1.38267 0
212
+ F F178 1 0.86782854 0.38276425 0.55917750 1 -0.616969 0 -0.084673 -0.166755 0 1.382404 0
213
+ F F179 1 0.63217319 0.88277313 0.94082519 1 -0.617045 0 -0.084614 -0.166704 0 1.382642 0
qmof_database/relaxed_structures/qmof-14733c4.cif ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH16C22(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.81070644
5
+ _cell_length_b 10.95057137
6
+ _cell_length_c 13.39699081
7
+ _cell_angle_alpha 85.15985879
8
+ _cell_angle_beta 76.31627073
9
+ _cell_angle_gamma 69.15502231
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH16C22(NO)4
12
+ _chemical_formula_sum 'Co2 H32 C44 N8 O8'
13
+ _cell_volume 1040.47135278
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
+ Co Co0 1 0.71058717 0.57924105 0.24993260 1 0.980239 -2.818114 2.074719 -2.523 0.927324 -2.819135 2.534872 -2.573 1.015847 -2.866182 2.449836 -2.665 0.702 0.856055 -2.773311 2.600494 -2.486
45
+ Co Co1 1 0.28941300 0.42076223 0.75006680 1 0.98015 -2.818083 2.074724 -2.523 0.927356 -2.819139 2.534801 -2.573 1.015887 -2.866186 2.449743 -2.665 0.702015 0.856059 -2.773332 2.60044 -2.486
46
+ H H2 1 0.83020010 0.32367373 0.93163075 1 0.31895 -0.000118 0.913685 0.0 0.298514 -0.000114 0.975885 0.0 0.307967 -8e-05 0.968432 0.0 0.30962 0.291762 -0.000152 0.981235 0.0
47
+ H H3 1 0.84568696 0.32378273 0.56834166 1 0.31845 -0.000119 0.915079 0.0 0.297774 -0.000115 0.97765 0.0 0.30725 -8e-05 0.970186 0.0 0.308787 0.290985 -0.000152 0.98305 0.0
48
+ H H4 1 0.16979986 0.67632467 0.06837126 1 0.318909 -0.000118 0.913728 0.0 0.29848 -0.000114 0.975924 0.0 0.307931 -8e-05 0.968473 0.0 0.309599 0.291728 -0.000152 0.981271 0.0
49
+ H H5 1 0.15431715 0.67621273 0.43165326 1 0.318464 -0.000118 0.915038 0.0 0.297779 -0.000115 0.977602 0.0 0.307252 -8e-05 0.970143 0.0 0.308798 0.290995 -0.000152 0.982995 0.0
50
+ H H6 1 0.60295082 0.48792293 0.06273924 1 0.099391 7.9e-05 0.951401 -0.001 0.106216 -0.000111 1.018633 -0.001 0.109306 -7.7e-05 1.014243 0.0 0.137231 0.103741 -0.000131 1.022078 -0.001
51
+ H H7 1 0.90883762 0.48816379 0.43728632 1 0.097915 8.1e-05 0.952522 -0.001 0.104724 -0.000109 1.019957 -0.001 0.107729 -7.6e-05 1.015688 0.0 0.135917 0.102396 -0.000131 1.023239 -0.001
52
+ H H8 1 0.39704685 0.51207742 0.93726144 1 0.099356 7.8e-05 0.95148 -0.001 0.106207 -0.000111 1.018687 -0.001 0.109318 -7.7e-05 1.014272 0.0 0.13724 0.103735 -0.000131 1.022132 -0.001
53
+ H H9 1 0.09116683 0.51183363 0.56270842 1 0.097948 8.1e-05 0.952579 -0.001 0.104758 -0.000109 1.019985 -0.001 0.107765 -7.6e-05 1.015721 0.0 0.135948 0.102431 -0.000131 1.02326 -0.001
54
+ H H10 1 0.15461526 0.43160165 0.21323507 1 0.114075 -0.000216 0.951589 0.0 0.121553 -0.000563 1.018486 0.0 0.124688 -0.000418 1.016788 0.0 0.106379 0.119183 -0.000714 1.019986 0.0
55
+ H H11 1 0.41400921 0.43145287 0.28651336 1 0.113303 -0.000222 0.952132 0.0 0.12098 -0.000567 1.018867 0.0 0.124105 -0.000421 1.017175 0.0 0.106534 0.118666 -0.000715 1.020256 0.0
56
+ H H12 1 0.84537926 0.56839967 0.78676897 1 0.11414 -0.000216 0.951583 0.0 0.121572 -0.000563 1.018508 0.0 0.124708 -0.000418 1.016809 0.0 0.106383 0.119196 -0.000714 1.020006 0.0
57
+ H H13 1 0.58598884 0.56854943 0.71348266 1 0.113332 -0.000214 0.952215 0.0 0.120922 -0.000567 1.019035 0.0 0.124045 -0.000421 1.017347 0.0 0.106515 0.118605 -0.000715 1.020421 0.0
58
+ H H14 1 0.46757247 0.26518413 0.13817173 1 0.083591 5.3e-05 0.958043 0.0 0.09637 8.4e-05 1.015923 0.0 0.098768 6.8e-05 1.015636 0.0 0.096055 0.094596 0.000102 1.016321 0.0
59
+ H H15 1 0.26717796 0.26492235 0.36155202 1 0.084625 5.8e-05 0.959016 0.0 0.09737 8.8e-05 1.016768 0.0 0.09976 7e-05 1.0165 0.0 0.096496 0.09568 0.000102 1.017027 0.0
60
+ H H16 1 0.53242253 0.73481622 0.86183380 1 0.083654 5.3e-05 0.957938 0.0 0.096378 8.4e-05 1.015883 0.0 0.098777 6.8e-05 1.015594 0.0 0.096083 0.094599 0.000102 1.016289 0.0
61
+ H H17 1 0.73282009 0.73507996 0.63844400 1 0.08462 5.6e-05 0.959035 0.0 0.097366 8.8e-05 1.016786 0.0 0.099756 7e-05 1.016518 0.0 0.096491 0.095667 0.000102 1.01705 0.0
62
+ H H18 1 0.50761997 0.12913892 0.99045425 1 0.086025 0.000132 0.95457 0.0 0.099197 3.1e-05 1.01151 0.0 0.10162 2.8e-05 1.011314 0.0 0.098666 0.097442 2.3e-05 1.011686 0.0
63
+ H H19 1 0.36284547 0.12885865 0.50931860 1 0.085721 0.000113 0.953688 0.0 0.099 1.5e-05 1.01053 0.0 0.101398 1.6e-05 1.010403 0.0 0.098132 0.096944 2.3e-05 1.011313 0.0
64
+ H H20 1 0.49237600 0.87085947 0.00955277 1 0.086055 0.000133 0.954572 0.0 0.099266 3.1e-05 1.011463 0.0 0.101697 2.8e-05 1.011265 0.0 0.098661 0.097512 2.3e-05 1.011646 0.0
65
+ H H21 1 0.63715406 0.87114072 0.49067667 1 0.085659 0.000116 0.95376 0.0 0.09896 1.5e-05 1.010581 0.0 0.101358 1.6e-05 1.010451 0.0 0.098109 0.096901 2.3e-05 1.011363 0.0
66
+ H H22 1 0.23913348 0.15453560 0.90983358 1 0.11718 -0.000102 0.95011 0.0 0.127419 -2.3e-05 1.008147 0.0 0.1313 4.5e-05 1.005802 0.0 0.107088 0.124544 -0.000112 1.009932 0.0
67
+ H H23 1 0.60576552 0.15437156 0.59002807 1 0.116174 -0.000108 0.95102 0.0 0.126425 -2.7e-05 1.009113 0.0 0.130311 4.2e-05 1.006771 0.0 0.106833 0.123553 -0.000113 1.010941 0.0
68
+ H H24 1 0.76086167 0.84546182 0.09017213 1 0.117167 -0.000103 0.950116 0.0 0.127451 -2.3e-05 1.008111 0.0 0.131334 4.5e-05 1.005764 0.0 0.107084 0.124572 -0.000112 1.009896 0.0
69
+ H H25 1 0.39423581 0.84562684 0.40996702 1 0.116157 -0.000109 0.95102 0.0 0.126395 -2.7e-05 1.009121 0.0 0.130283 4.2e-05 1.006778 0.0 0.106819 0.123525 -0.000113 1.010947 0.0
70
+ H H26 1 0.69143421 0.96343588 0.30141014 1 0.0951 -1.3e-05 0.944547 0.0 0.107313 -1.1e-05 1.001945 0.0 0.110292 2.2e-05 1.000615 0.0 0.10295 0.105182 -4.5e-05 1.003002 0.0
71
+ H H27 1 0.34613930 0.96366348 0.19833445 1 0.095859 -1.1e-05 0.943053 0.0 0.107986 -3e-06 1.000559 0.0 0.110971 2.8e-05 0.999236 0.0 0.103376 0.105824 -4.5e-05 1.001668 0.0
72
+ H H28 1 0.30857234 0.03656252 0.69859022 1 0.095209 -1.4e-05 0.944379 0.0 0.107384 -1.1e-05 1.001825 0.0 0.110363 2.2e-05 1.000494 0.0 0.102977 0.105259 -4.5e-05 1.002877 0.0
73
+ H H29 1 0.65386577 0.03633785 0.80166816 1 0.095809 -1.3e-05 0.943203 0.0 0.108005 -3e-06 1.000616 0.0 0.110941 2.8e-05 0.999347 0.0 0.103381 0.10584 -4.5e-05 1.001723 0.0
74
+ H H30 1 0.74913528 0.17423024 0.27424190 1 0.081279 7.5e-05 0.99289 0.0 0.090638 8.4e-05 1.057103 0.0 0.092322 7.8e-05 1.05813 0.0 0.092763 0.089542 8e-05 1.056277 0.0
75
+ H H31 1 0.07794697 0.17433069 0.22523949 1 0.080999 8.8e-05 0.99353 0.0 0.089985 9.2e-05 1.058347 0.0 0.091605 8.2e-05 1.059456 0.0 0.092222 0.088922 8e-05 1.057508 0.0
76
+ H H32 1 0.25086682 0.82576913 0.72575974 1 0.081278 7.4e-05 0.992861 0.0 0.090607 8.4e-05 1.057108 0.0 0.092291 7.8e-05 1.058135 0.0 0.092771 0.089512 8e-05 1.056273 0.0
77
+ H H33 1 0.92205416 0.82567064 0.77476216 1 0.080968 8.9e-05 0.993596 0.0 0.089969 9.2e-05 1.058395 0.0 0.091578 8.2e-05 1.059513 0.0 0.092221 0.088908 8e-05 1.057549 0.0
78
+ C C34 1 0.75048962 0.43768148 0.06301453 1 0.262576 0.008854 3.658816 0.005 0.202846 -0.002309 3.939854 -0.004 0.222554 -0.001974 3.949777 -0.003 0.162765 0.189325 -0.002491 3.932783 -0.004
79
+ C C35 1 0.81154800 0.43782111 0.43696126 1 0.265425 0.008782 3.660366 0.005 0.205732 -0.002331 3.941372 -0.004 0.2255 -0.00199 3.951326 -0.003 0.164069 0.19214 -0.0025 3.934179 -0.004
80
+ C C36 1 0.24950721 0.56231789 0.93698782 1 0.262616 0.008869 3.658813 0.005 0.202852 -0.002311 3.939873 -0.004 0.222544 -0.001975 3.949789 -0.003 0.162774 0.189324 -0.002491 3.932803 -0.004
81
+ C C37 1 0.18845597 0.56217729 0.56303348 1 0.265457 0.0088 3.660363 0.005 0.205741 -0.002331 3.941373 -0.004 0.225504 -0.00199 3.951334 -0.003 0.164111 0.192154 -0.002501 3.934167 -0.004
82
+ C C38 1 0.02195634 0.38153869 0.10504436 1 0.139126 0.002817 3.811916 0.002 0.140358 -0.000841 4.059531 -0.002 0.144499 -0.000325 4.083955 -0.001 0.084278 0.137231 -0.001337 4.042845 -0.002
83
+ C C39 1 0.59635327 0.38151008 0.39482959 1 0.137938 0.002781 3.812805 0.002 0.138621 -0.000852 4.06146 -0.002 0.14279 -0.000328 4.085835 -0.001 0.082499 0.135463 -0.001338 4.044706 -0.002
84
+ C C40 1 0.97803784 0.61846068 0.89496060 1 0.139052 0.002834 3.812162 0.002 0.140346 -0.000843 4.059626 -0.002 0.144487 -0.000326 4.084048 -0.001 0.084203 0.137218 -0.001337 4.04293 -0.002
85
+ C C41 1 0.40364526 0.61849125 0.60516718 1 0.137882 0.002838 3.812699 0.002 0.138595 -0.000854 4.061271 -0.002 0.142765 -0.000329 4.085645 -0.001 0.082432 0.135438 -0.001338 4.044512 -0.002
86
+ C C42 1 0.17278205 0.36966813 0.14908739 1 -0.151245 -0.002744 3.745028 -0.004 -0.172588 -0.001791 4.002681 -0.002 -0.175619 -0.001435 4.022528 -0.002 -0.095751 -0.170307 -0.002254 3.989406 -0.002
87
+ C C43 1 0.45756799 0.36950495 0.35068918 1 -0.149434 -0.002725 3.744962 -0.004 -0.170986 -0.001807 4.003517 -0.002 -0.173997 -0.001452 4.02332 -0.002 -0.094633 -0.168526 -0.002259 3.989878 -0.002
88
+ C C44 1 0.82721261 0.63033027 0.85091757 1 -0.151304 -0.002753 3.745124 -0.004 -0.172612 -0.001793 4.002717 -0.002 -0.175643 -0.001435 4.022562 -0.002 -0.095777 -0.170325 -0.002254 3.989431 -0.002
89
+ C C45 1 0.54243152 0.63049443 0.64930759 1 -0.149397 -0.002778 3.745019 -0.004 -0.170884 -0.001805 4.003541 -0.002 -0.173894 -0.00145 4.023344 -0.002 -0.094573 -0.168415 -0.002259 3.989889 -0.002
90
+ C C46 1 0.34641477 0.27768679 0.10604130 1 -0.080796 0.003561 3.791808 0.002 -0.095559 0.001293 4.045279 0.001 -0.097982 0.001282 4.068403 0.001 -0.099316 -0.094037 0.001367 4.029864 0.001
91
+ C C47 1 0.37574758 0.27747188 0.39372806 1 -0.081957 0.003414 3.790897 0.002 -0.096649 0.001198 4.04443 0.001 -0.099087 0.001222 4.067554 0.001 -0.099682 -0.095083 0.001368 4.028621 0.001
92
+ C C48 1 0.65357712 0.72231453 0.89396383 1 -0.080788 0.003572 3.791701 0.002 -0.095514 0.001296 4.045173 0.001 -0.097937 0.001283 4.068299 0.001 -0.099311 -0.093985 0.001367 4.029758 0.001
93
+ C C49 1 0.62425276 0.72252847 0.60626853 1 -0.081964 0.003506 3.790848 0.002 -0.096663 0.001197 4.044376 0.001 -0.099101 0.00122 4.067499 0.001 -0.099683 -0.095087 0.001368 4.028563 0.001
94
+ C C50 1 0.36917827 0.19995671 0.02170884 1 -0.077025 -0.002046 3.791666 -0.003 -0.093938 -0.000982 4.04898 -0.001 -0.096538 -0.000787 4.072528 -0.001 -0.099115 -0.092188 -0.001191 4.03313 -0.001
95
+ C C51 1 0.43053602 0.19974386 0.47808961 1 -0.075648 -0.00194 3.790323 -0.003 -0.092592 -0.000897 4.047447 -0.001 -0.095193 -0.000731 4.071024 -0.001 -0.097908 -0.090709 -0.001192 4.03196 -0.001
96
+ C C52 1 0.63081639 0.80004168 0.97829686 1 -0.077071 -0.002057 3.79172 -0.003 -0.094009 -0.000978 4.049012 -0.001 -0.096624 -0.000786 4.072584 -0.001 -0.099115 -0.092262 -0.001191 4.033166 -0.001
97
+ C C53 1 0.56946302 0.80025649 0.52190492 1 -0.0755 -0.001976 3.79023 -0.003 -0.092463 -0.000898 4.047343 -0.001 -0.095062 -0.000731 4.07092 -0.001 -0.09782 -0.090581 -0.001192 4.031856 -0.001
98
+ C C54 1 0.22044134 0.21203976 0.97656534 1 -0.142762 0.001523 3.743589 0.001 -0.162938 5.4e-05 3.998779 0.0 -0.165435 0.000471 4.017616 0.0 -0.089668 -0.161226 -0.000206 3.986318 0.0
99
+ C C55 1 0.56706917 0.21192417 0.52330676 1 -0.142315 0.001682 3.74517 0.001 -0.162482 0.000146 4.000069 0.0 -0.165004 0.000539 4.018932 0.0 -0.090948 -0.160834 -0.000197 3.987817 0.0
100
+ C C56 1 0.77955562 0.78795668 0.02344018 1 -0.142722 0.001547 3.743569 0.001 -0.162964 4.5e-05 3.998778 0.0 -0.165464 0.000467 4.017615 0.0 -0.089697 -0.161251 -0.000206 3.986317 0.0
101
+ C C57 1 0.43293084 0.78807423 0.47668852 1 -0.142315 0.00176 3.745228 0.001 -0.162495 0.000147 4.000117 0.0 -0.165018 0.000539 4.01898 0.0 -0.090985 -0.16085 -0.000197 3.987873 0.0
102
+ C C58 1 0.04624038 0.30483237 0.01912829 1 0.159431 -0.002858 3.764195 -0.004 0.151186 -0.001644 4.007446 -0.003 0.155334 -0.001222 4.029201 -0.002 0.09693 0.148352 -0.002181 3.992994 -0.003
103
+ C C59 1 0.64856628 0.30480445 0.48079024 1 0.157571 -0.002951 3.764899 -0.005 0.149851 -0.001722 4.007756 -0.003 0.154003 -0.001276 4.029466 -0.002 0.096907 0.146923 -0.002187 3.993473 -0.003
104
+ C C60 1 0.95375560 0.69516603 0.98087723 1 0.15939 -0.002864 3.764232 -0.005 0.151172 -0.001643 4.007434 -0.003 0.155324 -0.001221 4.029181 -0.002 0.097045 0.148338 -0.002181 3.99298 -0.003
105
+ C C61 1 0.35143373 0.69519395 0.51920503 1 0.157433 -0.002976 3.764863 -0.005 0.149741 -0.001722 4.007644 -0.003 0.153893 -0.001276 4.029352 -0.002 0.096867 0.146811 -0.002187 3.993375 -0.003
106
+ C C62 1 0.94889953 0.71969634 0.29022354 1 0.658782 0.006196 3.919716 0.005 0.609031 -0.001795 4.229561 -0.002 0.64671 -0.001426 4.221167 -0.002 0.214198 0.582066 -0.002087 4.234246 -0.002
107
+ C C63 1 0.33212358 0.71980502 0.20982489 1 0.65903 0.006257 3.918078 0.005 0.608673 -0.001779 4.228531 -0.002 0.646332 -0.001425 4.220152 -0.002 0.214031 0.581748 -0.002095 4.233169 -0.002
108
+ C C64 1 0.05110606 0.28030401 0.70977458 1 0.658708 0.006185 3.919845 0.005 0.608922 -0.001794 4.229734 -0.002 0.6466 -0.001425 4.221342 -0.002 0.21417 0.581958 -0.002086 4.234413 -0.002
109
+ C C65 1 0.66787971 0.28019728 0.79017490 1 0.659011 0.006256 3.91805 0.005 0.608639 -0.00178 4.228536 -0.002 0.646298 -0.001424 4.220162 -0.002 0.214048 0.581714 -0.002095 4.233166 -0.002
110
+ C C66 1 0.98524290 0.84565840 0.26560828 1 -0.08067 -0.004948 3.762663 -0.008 -0.066597 -0.002779 3.994575 -0.004 -0.071859 -0.001627 4.014457 -0.003 -0.018688 -0.063009 -0.004142 3.981468 -0.006
111
+ C C67 1 0.17001696 0.84571080 0.23439810 1 -0.08062 -0.004992 3.760703 -0.008 -0.064861 -0.002764 3.991213 -0.004 -0.070071 -0.001627 4.011072 -0.003 -0.017397 -0.061322 -0.004148 3.978141 -0.006
112
+ C C68 1 0.01476186 0.15434098 0.73439002 1 -0.080552 -0.004926 3.762591 -0.007 -0.066454 -0.002779 3.994503 -0.004 -0.071718 -0.001627 4.014396 -0.003 -0.018677 -0.062871 -0.004142 3.981404 -0.006
113
+ C C69 1 0.82998813 0.15429053 0.76560226 1 -0.080601 -0.005015 3.760691 -0.008 -0.064885 -0.002764 3.991281 -0.004 -0.070094 -0.001626 4.01113 -0.003 -0.017387 -0.061337 -0.004148 3.978201 -0.006
114
+ C C70 1 0.83456558 0.96440724 0.27838729 1 -0.084373 -0.000624 3.756896 -0.001 -0.105252 -0.000652 4.003475 -0.001 -0.106441 -0.00037 4.023492 0.0 -0.089297 -0.104406 -0.000984 3.989918 -0.001
115
+ C C71 1 0.20211030 0.96452233 0.22144674 1 -0.084337 -0.000497 3.754673 -0.001 -0.105402 -0.000593 4.000734 -0.001 -0.106618 -0.000321 4.020729 0.0 -0.089665 -0.104549 -0.000978 3.987274 -0.001
116
+ C C72 1 0.16543785 0.03559213 0.72161343 1 -0.084601 -0.000638 3.756746 -0.001 -0.105455 -0.000652 4.003354 -0.001 -0.106645 -0.000371 4.023373 0.0 -0.089361 -0.104611 -0.000984 3.989806 -0.001
117
+ C C73 1 0.79789166 0.03547997 0.77855472 1 -0.084327 -0.000473 3.754761 -0.001 -0.105429 -0.000594 4.000828 -0.001 -0.106602 -0.000322 4.020836 0.0 -0.089684 -0.104579 -0.000978 3.987366 -0.001
118
+ C C74 1 0.86741535 0.08242800 0.26346204 1 -0.063718 -0.000521 3.768663 -0.001 -0.079088 -0.000628 4.018328 -0.001 -0.080679 -0.000374 4.039943 0.0 -0.095174 -0.077764 -0.000942 4.003153 -0.001
119
+ C C75 1 0.05138316 0.08248988 0.23618812 1 -0.063841 -0.000679 3.769361 -0.001 -0.07915 -0.000702 4.019369 -0.001 -0.080722 -0.000432 4.041028 0.0 -0.094989 -0.077786 -0.00095 4.004166 -0.001
120
+ C C76 1 0.13258759 0.91757235 0.73653867 1 -0.063599 -0.000505 3.768571 -0.001 -0.078938 -0.000628 4.018215 -0.001 -0.080528 -0.000374 4.03983 0.0 -0.095149 -0.077613 -0.000942 4.003036 -0.001
121
+ C C77 1 0.94861977 0.91751047 0.76381335 1 -0.063847 -0.000698 3.769375 -0.001 -0.079172 -0.000701 4.019388 -0.001 -0.080729 -0.000431 4.041038 0.0 -0.094976 -0.077807 -0.00095 4.004182 -0.001
122
+ N N78 1 0.83415158 0.46282989 0.13085422 1 -0.457569 -0.044189 3.318823 -0.066 -0.417795 -0.033248 3.645769 -0.038 -0.450678 -0.026191 3.65677 -0.029 -0.373636 -0.393236 -0.039335 3.638097 -0.046
123
+ N N79 1 0.70289619 0.46288857 0.36907030 1 -0.457025 -0.044122 3.320887 -0.066 -0.417464 -0.033216 3.648435 -0.038 -0.450345 -0.02617 3.659398 -0.029 -0.37284 -0.392835 -0.039355 3.640782 -0.046
124
+ N N80 1 0.16584477 0.53717046 0.86914814 1 -0.457492 -0.044195 3.318785 -0.066 -0.417766 -0.033246 3.645753 -0.038 -0.450651 -0.026189 3.656757 -0.029 -0.37362 -0.393197 -0.039335 3.638059 -0.046
125
+ N N81 1 0.29710331 0.53711080 0.63092796 1 -0.457062 -0.044134 3.320598 -0.066 -0.417529 -0.033216 3.648149 -0.038 -0.450412 -0.02617 3.659107 -0.029 -0.372889 -0.392895 -0.039355 3.640482 -0.046
126
+ N N82 1 0.87098919 0.34391091 0.99524423 1 -0.331475 -0.0012 3.362466 -0.003 -0.266375 -0.001746 3.589431 -0.003 -0.284302 -0.001192 3.60037 -0.002 -0.369895 -0.254453 -0.00229 3.582159 -0.004
127
+ N N83 1 0.78462912 0.34402504 0.50474388 1 -0.331697 -0.001092 3.361056 -0.002 -0.266514 -0.001675 3.587746 -0.003 -0.284431 -0.001146 3.598651 -0.002 -0.369112 -0.254476 -0.002295 3.580513 -0.004
128
+ N N84 1 0.12900910 0.65608553 0.00475962 1 -0.33145 -0.001203 3.362438 -0.003 -0.266384 -0.001746 3.589436 -0.003 -0.28431 -0.001192 3.600378 -0.002 -0.36994 -0.254466 -0.00229 3.582168 -0.004
129
+ N N85 1 0.21537318 0.65597140 0.49525122 1 -0.331646 -0.001092 3.361114 -0.002 -0.266425 -0.001675 3.58775 -0.003 -0.284339 -0.001147 3.598654 -0.002 -0.36908 -0.254393 -0.002295 3.580517 -0.004
130
+ O O86 1 0.82744693 0.70713197 0.24559036 1 -0.618245 -0.05446 2.145107 -0.092 -0.580169 -0.041179 2.44534 -0.062 -0.623411 -0.030591 2.431206 -0.045 -0.320831 -0.545642 -0.051781 2.453447 -0.078
131
+ O O87 1 0.46629549 0.70735437 0.25428170 1 -0.619971 -0.054437 2.144408 -0.092 -0.58184 -0.041154 2.44485 -0.062 -0.625053 -0.030569 2.430651 -0.045 -0.321104 -0.547177 -0.051791 2.45286 -0.078
132
+ O O88 1 0.17255194 0.29287131 0.75440698 1 -0.618175 -0.054456 2.145243 -0.092 -0.5801 -0.041178 2.445485 -0.062 -0.623344 -0.03059 2.431344 -0.045 -0.32078 -0.545573 -0.051776 2.453588 -0.078
133
+ O O89 1 0.53371028 0.29265086 0.74571755 1 -0.619932 -0.054435 2.144393 -0.092 -0.581839 -0.04115 2.444888 -0.062 -0.625042 -0.030566 2.430659 -0.045 -0.321133 -0.547174 -0.051788 2.452883 -0.078
134
+ O O90 1 0.03150565 0.63891152 0.35101405 1 -0.617445 -0.000305 1.95587 -0.002 -0.573728 -0.001613 2.186115 -0.003 -0.600029 -0.000837 2.178457 -0.002 -0.30845 -0.554705 -0.0025 2.190703 -0.005
135
+ O O91 1 0.33000830 0.63893923 0.14916475 1 -0.616577 -0.000284 1.954824 -0.002 -0.573131 -0.001605 2.185658 -0.003 -0.599478 -0.000839 2.178206 -0.002 -0.308622 -0.554005 -0.00251 2.190215 -0.005
136
+ O O92 1 0.96849566 0.36108687 0.64898329 1 -0.617498 -0.000304 1.955895 -0.002 -0.573754 -0.001613 2.186117 -0.003 -0.600057 -0.000838 2.178463 -0.002 -0.308481 -0.554724 -0.002501 2.190698 -0.005
137
+ O O93 1 0.66999727 0.36106112 0.85083636 1 -0.61659 -0.000286 1.954817 -0.002 -0.573121 -0.001605 2.185626 -0.003 -0.599472 -0.00084 2.178177 -0.002 -0.308634 -0.553996 -0.00251 2.190185 -0.005
qmof_database/relaxed_structures/qmof-18e6c5c.cif ADDED
@@ -0,0 +1,233 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_HgH49C43Br2N5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.87327368
5
+ _cell_length_b 14.65600071
6
+ _cell_length_c 19.71084965
7
+ _cell_angle_alpha 105.29918025
8
+ _cell_angle_beta 91.42655896
9
+ _cell_angle_gamma 107.31779165
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural HgH49C43Br2N5
12
+ _chemical_formula_sum 'Hg2 H98 C86 Br4 N10'
13
+ _cell_volume 2345.46825461
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
+ Hg Hg0 1 0.43941850 0.34350891 0.19641571 1 0.677855 0 0.449537 0.444337 0 2.701106 0
35
+ Hg Hg1 1 0.56058121 0.65649972 0.80358940 1 0.677951 0 0.449574 0.444421 0 2.701417 0
36
+ H H2 1 0.75807398 0.54234389 0.24043311 1 0.083031 0 0.107297 0.075748 0 1.008228 0
37
+ H H3 1 0.24193478 0.45765531 0.75956659 1 0.082931 0 0.107295 0.07576 0 1.008251 0
38
+ H H4 1 0.01638299 0.62066060 0.19801050 1 0.104187 0 0.108069 0.114151 0 1.017582 0
39
+ H H5 1 0.98361449 0.37933855 0.80198652 1 0.104015 0 0.108089 0.114207 0 1.017672 0
40
+ H H6 1 0.08889396 0.52798880 0.08437916 1 0.102714 0 0.10365 0.104732 0 1.014484 0
41
+ H H7 1 0.91109291 0.47200942 0.91562007 1 0.102582 0 0.103662 0.10474 0 1.014494 0
42
+ H H8 1 0.66007152 0.28625099 0.07312567 1 0.076046 0 0.109327 0.082234 0 1.022336 0
43
+ H H9 1 0.33992508 0.71373691 0.92687304 1 0.076235 0 0.109284 0.082075 0 1.022582 0
44
+ H H10 1 0.16219117 0.37916969 0.04288219 1 0.079807 0 0.090419 0.099241 0 1.058596 0
45
+ H H11 1 0.83780587 0.62083092 0.95711563 1 0.07986 0 0.090429 0.099264 0 1.058625 0
46
+ H H12 1 0.68517953 0.29353787 0.94414787 1 0.034998 0 0.095857 0.096281 0 1.058051 0
47
+ H H13 1 0.31481468 0.70645449 0.05585073 1 0.035295 0 0.095836 0.096237 0 1.057964 0
48
+ H H14 1 0.30229319 0.23568831 0.88531558 1 0.01302 0 0.090178 0.047916 0 1.02579 0
49
+ H H15 1 0.69770276 0.76431002 0.11468328 1 0.013028 0 0.09019 0.047928 0 1.025744 0
50
+ H H16 1 0.35742716 0.40388681 0.87314595 1 0.024367 0 0.078502 0.111215 0 1.037951 0
51
+ H H17 1 0.64255417 0.59609971 0.12684315 1 0.024556 0 0.07851 0.111171 0 1.038004 0
52
+ H H18 1 0.52100023 0.40054188 0.92473372 1 0.01794 0 0.080384 0.110104 0 1.028762 0
53
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219
+ C C185 1 0.47394004 0.48478971 0.64448108 1 0.444169 0 0.036847 0.026483 0 3.922912 0
220
+ Br Br186 1 0.28472721 0.46237496 0.19287111 1 -0.445572 0 -0.240097 -0.37734 0 1.3105 0
221
+ Br Br187 1 0.71539192 0.53770427 0.80713908 1 -0.445731 0 -0.240188 -0.377383 0 1.310556 0
222
+ Br Br188 1 0.44853441 0.16847418 0.17680393 1 -0.436509 0 -0.254958 -0.373319 0 1.210658 0
223
+ Br Br189 1 0.55144135 0.83151959 0.82318967 1 -0.436507 0 -0.254927 -0.373317 0 1.210811 0
224
+ N N190 1 0.69924354 0.41299721 0.15698087 1 -1.22232 0 -0.316116 -0.200826 0 3.549843 0
225
+ N N191 1 0.30075858 0.58699519 0.84301936 1 -1.22274 0 -0.316134 -0.200754 0 3.55007 0
226
+ N N192 1 0.05518703 0.20354834 0.80850747 1 -1.242069 0 -0.300051 -0.323871 0 3.402402 0
227
+ N N193 1 0.94481581 0.79645020 0.19148695 1 -1.24182 0 -0.300045 -0.324036 0 3.402237 0
228
+ N N194 1 0.21720095 0.02818185 0.70099809 1 -1.204574 0 -0.301279 -0.302294 0 3.299736 0
229
+ N N195 1 0.78281675 0.97183142 0.29900872 1 -1.204566 0 -0.301411 -0.302318 0 3.299729 0
230
+ N N196 1 0.39924346 0.90569895 0.56202607 1 -1.229446 0 -0.298422 -0.320048 0 3.380664 0
231
+ N N197 1 0.60075713 0.09429727 0.43797037 1 -1.229536 0 -0.298441 -0.32006 0 3.38073 0
232
+ N N198 1 0.56488155 0.43542097 0.32048169 1 -1.233416 0 -0.315636 -0.199366 0 3.540821 0
233
+ N N199 1 0.43511959 0.56457419 0.67952570 1 -1.233243 0 -0.315666 -0.199354 0 3.541002 0
qmof_database/relaxed_structures/qmof-19f3d7e.cif ADDED
@@ -0,0 +1,161 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH22C26N3O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.37692813
5
+ _cell_length_b 10.54617513
6
+ _cell_length_c 13.88297388
7
+ _cell_angle_alpha 101.86021953
8
+ _cell_angle_beta 101.69185314
9
+ _cell_angle_gamma 109.44039294
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH22C26N3O5
12
+ _chemical_formula_sum 'Cd2 H44 C52 N6 O10'
13
+ _cell_volume 1340.26562685
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 0.12457599 0.26883437 0.31070396 1 0 1.033975 0 1.756137 0 0 0.82643 0 2.208094 0 0 0.884801 0 2.159856 0 0 0.75325 0.781556 0 2.243619 0
49
+ Cd Cd1 1 0.87541606 0.73116270 0.68929556 1 0 1.03398 0 1.756132 0 0 0.826449 0 2.208049 0 0 0.884808 0 2.159835 0 0 0.753264 0.781578 0 2.243577 0
50
+ H H2 1 0.61806607 0.27629401 0.30942050 1 0 0.107417 0 0.960655 0 0 0.113748 0 1.031857 0 0 0.118236 0 1.02781 0 0 0.10174 0.110611 0 1.034925 0
51
+ H H3 1 0.38193919 0.72369651 0.69058243 1 0 0.107397 0 0.96059 0 0 0.11372 0 1.031788 0 0 0.118203 0 1.02775 0 0 0.101777 0.110582 0 1.034855 0
52
+ H H4 1 0.26007085 0.87821509 0.21553211 1 0 0.112287 0 0.973573 0 0 0.12034 0 1.04086 0 0 0.124088 0 1.038226 0 0 0.105033 0.117823 0 1.042393 0
53
+ H H5 1 0.73992821 0.12178396 0.78447439 1 0 0.112203 0 0.973551 0 0 0.120225 0 1.040888 0 0 0.123971 0 1.038269 0 0 0.104992 0.11772 0 1.042409 0
54
+ H H6 1 0.67792509 0.89161017 0.21006724 1 0 0.10239 0 1.000789 0 0 0.108754 0 1.072952 0 0 0.112691 0 1.069646 0 0 0.099211 0.106006 0 1.075114 0
55
+ H H7 1 0.32206818 0.10838054 0.78992919 1 0 0.102386 0 1.000802 0 0 0.108782 0 1.07292 0 0 0.112719 0 1.069613 0 0 0.099242 0.106034 0 1.075081 0
56
+ H H8 1 0.20057857 0.49462214 0.54070870 1 0 0.077747 0 0.953787 0 0 0.086495 0 1.01688 0 0 0.088532 0 1.015811 0 0 0.115439 0.085065 0 1.017537 0
57
+ H H9 1 0.79943110 0.50538952 0.45929261 1 0 0.07783 0 0.953764 0 0 0.086565 0 1.016874 0 0 0.088604 0 1.015803 0 0 0.115482 0.085152 0 1.017513 0
58
+ H H10 1 0.21255429 0.50175277 0.72048010 1 0 0.120932 0 0.941437 0 0 0.131901 0 0.998182 0 0 0.135852 0 0.996076 0 0 0.111143 0.12896 0 1.000106 0
59
+ H H11 1 0.78744866 0.49826427 0.27951984 1 0 0.120848 0 0.941377 0 0 0.131831 0 0.998126 0 0 0.135779 0 0.996019 0 0 0.111103 0.128892 0 1.000049 0
60
+ H H12 1 0.13343608 0.05804735 0.63533151 1 0 0.121273 0 0.976512 0 0 0.12768 0 1.041292 0 0 0.131313 0 1.040405 0 0 0.105608 0.125123 0 1.041953 0
61
+ H H13 1 0.86656599 0.94196228 0.36467067 1 0 0.12124 0 0.976484 0 0 0.127616 0 1.041303 0 0 0.131251 0 1.040415 0 0 0.105607 0.125063 0 1.041962 0
62
+ H H14 1 0.13073697 0.07174115 0.45558186 1 0 0.07688 0 0.944413 0 0 0.084734 0 1.010799 0 0 0.087307 0 1.008638 0 0 0.113236 0.08268 0 1.012762 0
63
+ H H15 1 0.86926790 0.92827267 0.54442354 1 0 0.076941 0 0.944301 0 0 0.084832 0 1.010657 0 0 0.087404 0 1.008498 0 0 0.113259 0.082779 0 1.012619 0
64
+ H H16 1 0.17233147 0.17434032 0.81030416 1 0 0.092979 0 0.946154 0 0 0.111169 0 1.004179 0 0 0.113097 0 1.002805 0 0 0.099141 0.109821 0 1.005099 0
65
+ H H17 1 0.82767045 0.82566933 0.18969512 1 0 0.093193 0 0.946007 0 0 0.111233 0 1.004153 0 0 0.11315 0 1.002782 0 0 0.09916 0.109885 0 1.005072 0
66
+ H H18 1 0.26727433 0.36093941 0.85704787 1 0 0.073706 0 0.922285 0 0 0.091856 0 0.979694 0 0 0.093392 0 0.978966 0 0 0.09291 0.090936 0 0.979977 0
67
+ H H19 1 0.73272707 0.63906599 0.14295495 1 0 0.073671 0 0.922312 0 0 0.091852 0 0.979658 0 0 0.093385 0 0.978924 0 0 0.092921 0.090927 0 0.979947 0
68
+ H H20 1 0.94254046 0.20042336 0.77078201 1 0 0.091667 0 0.942145 0 0 0.107233 0 1.005287 0 0 0.109019 0 1.004048 0 0 0.098195 0.105915 0 1.006073 0
69
+ H H21 1 0.05746441 0.79959367 0.22921744 1 0 0.091707 0 0.942079 0 0 0.107236 0 1.005225 0 0 0.109022 0 1.00399 0 0 0.098203 0.105917 0 1.006007 0
70
+ H H22 1 0.03054572 0.38774515 0.81331838 1 0 0.08135 0 0.928991 0 0 0.098732 0 0.98882 0 0 0.099617 0 0.989212 0 0 0.096237 0.09807 0 0.988596 0
71
+ H H23 1 0.96946039 0.61226652 0.18668969 1 0 0.081367 0 0.928993 0 0 0.098736 0 0.988805 0 0 0.099621 0 0.989197 0 0 0.096221 0.098073 0 0.988582 0
72
+ H H24 1 0.90777505 0.06857067 0.89476511 1 0 0.119541 0 0.968032 0 0 0.127162 0 1.031388 0 0 0.13051 0 1.030729 0 0 0.107582 0.124668 0 1.032224 0
73
+ H H25 1 0.09222131 0.93142529 0.10523188 1 0 0.119617 0 0.96804 0 0 0.127192 0 1.031443 0 0 0.130542 0 1.030781 0 0 0.107596 0.124697 0 1.032279 0
74
+ H H26 1 0.93718589 0.07447794 0.08046648 1 0 0.0791 0 0.937583 0 0 0.087667 0 0.999562 0 0 0.090047 0 0.997936 0 0 0.115034 0.085754 0 1.001076 0
75
+ H H27 1 0.06281012 0.92550744 0.91952939 1 0 0.079089 0 0.937688 0 0 0.087626 0 0.999678 0 0 0.090005 0 0.998053 0 0 0.115014 0.085714 0 1.001191 0
76
+ H H28 1 0.20711010 0.49634288 0.18196481 1 0 0.075446 0 0.968112 0 0 0.080655 0 1.037571 0 0 0.083185 0 1.035721 0 0 0.110593 0.078785 0 1.038754 0
77
+ H H29 1 0.79289353 0.50364552 0.81804189 1 0 0.075536 0 0.968104 0 0 0.080725 0 1.037563 0 0 0.083225 0 1.035742 0 0 0.110608 0.078856 0 1.038746 0
78
+ H H30 1 0.18190760 0.51105392 0.00368619 1 0 0.108578 0 0.943361 0 0 0.119105 0 1.001054 0 0 0.122863 0 0.999779 0 0 0.106052 0.116352 0 1.002204 0
79
+ H H31 1 0.81809563 0.48894294 0.99632334 1 0 0.10857 0 0.943268 0 0 0.119119 0 1.00095 0 0 0.122877 0 0.999675 0 0 0.106037 0.116365 0 1.002101 0
80
+ H H32 1 0.03605464 0.52764826 0.35615978 1 0 0.085689 0 0.981876 0 0 0.091427 0 1.052989 0 0 0.093978 0 1.050668 0 0 0.112361 0.089509 0 1.054822 0
81
+ H H33 1 0.96394441 0.47235400 0.64384078 1 0 0.085668 0 0.98193 0 0 0.091414 0 1.053039 0 0 0.093964 0 1.050719 0 0 0.112363 0.089495 0 1.054874 0
82
+ H H34 1 0.13923152 0.79069043 0.42832974 1 0 0.105957 0 0.944726 0 0 0.118771 0 1.000181 0 0 0.12113 0 1.001394 0 0 0.106141 0.116744 0 1.00027 0
83
+ H H35 1 0.86077174 0.20930964 0.57167457 1 0 0.10601 0 0.944651 0 0 0.118814 0 1.000109 0 0 0.121172 0 1.001321 0 0 0.106176 0.116793 0 1.000191 0
84
+ H H36 1 0.55731862 0.77734918 0.46101611 1 0 0.102243 0 0.969734 0 0 0.111822 0 1.032461 0 0 0.114182 0 1.033368 0 0 0.10353 0.109741 0 1.032859 0
85
+ H H37 1 0.44268300 0.22264777 0.53898026 1 0 0.102283 0 0.969724 0 0 0.11187 0 1.032427 0 0 0.11423 0 1.033333 0 0 0.103548 0.109787 0 1.032827 0
86
+ H H38 1 0.43596986 0.51644907 0.38760973 1 0 0.097345 0 0.951357 0 0 0.105737 0 1.013631 0 0 0.108897 0 1.010342 0 0 0.117676 0.103413 0 1.016164 0
87
+ H H39 1 0.56402937 0.48354686 0.61238617 1 0 0.097311 0 0.95134 0 0 0.105689 0 1.013631 0 0 0.108846 0 1.010345 0 0 0.117671 0.103367 0 1.016159 0
88
+ H H40 1 0.36022619 0.00566992 0.44129370 1 0 0.083155 0 0.943773 0 0 0.100105 0 1.008644 0 0 0.10083 0 1.008706 0 0 0.097132 0.099569 0 1.00858 0
89
+ H H41 1 0.63977442 0.99432494 0.55869930 1 0 0.083149 0 0.943734 0 0 0.100063 0 1.008648 0 0 0.100785 0 1.008711 0 0 0.097141 0.099529 0 1.008583 0
90
+ H H42 1 0.39864986 0.99257425 0.56749658 1 0 0.083205 0 0.950359 0 0 0.099959 0 1.015639 0 0 0.09935 0 1.01881 0 0 0.096187 0.100422 0 1.013306 0
91
+ H H43 1 0.60135180 0.00743012 0.43250032 1 0 0.083162 0 0.950485 0 0 0.099934 0 1.015732 0 0 0.099325 0 1.018902 0 0 0.096186 0.100397 0 1.013398 0
92
+ H H44 1 0.47612622 0.68800312 0.16851196 1 0 0.376247 0 0.828219 0 0 0.367638 0 0.875364 0 0 0.37482 0 0.867952 0 0 0.334181 0.362672 0 0.880415 0
93
+ H H45 1 0.52386205 0.31198766 0.83148171 1 0 0.376275 0 0.828097 0 0 0.367583 0 0.875354 0 0 0.374761 0 0.86795 0 0 0.33417 0.362618 0 0.880403 0
94
+ C C46 1 0.66450054 0.09197863 0.26243287 1 0 -0.033257 0 3.778106 0 0 -0.005733 0 4.008575 0 0 -0.012205 0 4.030686 0 0 -0.020497 -0.001913 0 3.994734 0
95
+ C C47 1 0.33549872 0.90800987 0.73756393 1 0 -0.033386 0 3.778272 0 0 -0.005898 0 4.008819 0 0 -0.012364 0 4.030919 0 0 -0.020578 -0.002076 0 3.99498 0
96
+ C C48 1 0.57488529 0.16205968 0.28078732 1 0 -0.094595 0 3.710851 0 0 -0.136147 0 3.962134 0 0 -0.135081 0 3.980749 0 0 -0.090227 -0.137377 0 3.951131 0
97
+ C C49 1 0.42511325 0.83793413 0.71921174 1 0 -0.094361 0 3.710934 0 0 -0.135871 0 3.962204 0 0 -0.134807 0 3.980818 0 0 -0.090168 -0.137104 0 3.951202 0
98
+ C C50 1 0.42918817 0.08488266 0.26352576 1 0 -0.039954 0 3.77189 0 0 -0.011864 0 4.002622 0 0 -0.018626 0 4.024971 0 0 -0.019717 -0.007647 0 3.988234 0
99
+ C C51 1 0.57081187 0.91511748 0.73647240 1 0 -0.040247 0 3.772155 0 0 -0.012167 0 4.002881 0 0 -0.018927 0 4.025224 0 0 -0.019765 -0.007948 0 3.988497 0
100
+ C C52 1 0.37285012 0.93774857 0.22760297 1 0 -0.178393 0 3.694667 0 0 -0.212811 0 3.943067 0 0 -0.214221 0 3.960583 0 0 -0.098323 -0.210853 0 3.930699 0
101
+ C C53 1 0.62714455 0.06224529 0.77239633 1 0 -0.178212 0 3.694676 0 0 -0.212607 0 3.943109 0 0 -0.214022 0 3.960627 0 0 -0.098255 -0.210658 0 3.930733 0
102
+ C C54 1 0.46187063 0.86796061 0.20774698 1 0 0.315627 0 3.85154 0 0 0.313894 0 4.116969 0 0 0.322589 0 4.132826 0 0 0.073778 0.307559 0 4.105915 0
103
+ C C55 1 0.53812248 0.13203433 0.79225159 1 0 0.315651 0 3.851675 0 0 0.313904 0 4.117084 0 0 0.322602 0 4.13294 0 0 0.073785 0.307568 0 4.106033 0
104
+ C C56 1 0.60711266 0.94464823 0.22513074 1 0 -0.224877 0 3.755985 0 0 -0.258359 0 4.006273 0 0 -0.260391 0 4.023736 0 0 -0.110318 -0.256132 0 3.994221 0
105
+ C C57 1 0.39288585 0.05534557 0.77486759 1 0 -0.224937 0 3.755975 0 0 -0.258436 0 4.00628 0 0 -0.260471 0 4.023742 0 0 -0.110356 -0.256207 0 3.994226 0
106
+ C C58 1 0.82250753 0.17224372 0.28358609 1 0 0.621587 0 3.949165 0 0 0.576719 0 4.234929 0 0 0.610472 0 4.228888 0 0 0.18564 0.553896 0 4.238049 0
107
+ C C59 1 0.17749506 0.82774580 0.71641058 1 0 0.621617 0 3.949303 0 0 0.576738 0 4.235116 0 0 0.610492 0 4.229078 0 0 0.185605 0.553914 0 4.23824 0
108
+ C C60 1 0.33215576 0.15919803 0.28437848 1 0 0.61748 0 3.957003 0 0 0.572712 0 4.243258 0 0 0.606248 0 4.237523 0 0 0.185078 0.549961 0 4.24612 0
109
+ C C61 1 0.66784450 0.84080320 0.71561556 1 0 0.617978 0 3.95651 0 0 0.573233 0 4.242707 0 0 0.606773 0 4.236957 0 0 0.185263 0.550482 0 4.245574 0
110
+ C C62 1 0.18813247 0.39982279 0.56405954 1 0 0.144446 0 3.705541 0 0 0.115158 0 3.954986 0 0 0.122669 0 3.97328 0 0 0.051527 0.110077 0 3.943311 0
111
+ C C63 1 0.81187176 0.60019000 0.43594128 1 0 0.144322 0 3.705737 0 0 0.11504 0 3.955196 0 0 0.122548 0 3.973492 0 0 0.051477 0.109948 0 3.943514 0
112
+ C C64 1 0.19456435 0.40277879 0.66554852 1 0 -0.177016 0 3.700441 0 0 -0.192413 0 3.943907 0 0 -0.200435 0 3.964239 0 0 -0.084599 -0.187855 0 3.931595 0
113
+ C C65 1 0.80543823 0.59723720 0.33445264 1 0 -0.177039 0 3.70061 0 0 -0.192438 0 3.944141 0 0 -0.200452 0 3.96447 0 0 -0.084623 -0.18788 0 3.931828 0
114
+ C C66 1 0.17351106 0.27869643 0.69332428 1 0 0.145364 0 3.735495 0 0 0.161483 0 3.974668 0 0 0.166115 0 3.998297 0 0 0.00871 0.158523 0 3.958731 0
115
+ C C67 1 0.82649030 0.72131849 0.30668015 1 0 0.145492 0 3.735578 0 0 0.161524 0 3.974811 0 0 0.166148 0 3.998433 0 0 0.008762 0.158564 0 3.958874 0
116
+ C C68 1 0.15018162 0.15693341 0.61670237 1 0 -0.190468 0 3.710355 0 0 -0.206376 0 3.957087 0 0 -0.21516 0 3.978913 0 0 -0.091296 -0.200524 0 3.94284 0
117
+ C C69 1 0.84981986 0.84307729 0.38329920 1 0 -0.190351 0 3.710395 0 0 -0.206188 0 3.957144 0 0 -0.21497 0 3.978967 0 0 -0.091321 -0.200346 0 3.942908 0
118
+ C C70 1 0.14778311 0.16389244 0.51733336 1 0 0.119448 0 3.745125 0 0 0.090527 0 3.998938 0 0 0.097662 0 4.017525 0 0 0.040266 0.08571 0 3.987076 0
119
+ C C71 1 0.85221853 0.83611614 0.48266859 1 0 0.119226 0 3.745329 0 0 0.090256 0 3.999175 0 0 0.097392 0 4.017767 0 0 0.040285 0.08544 0 3.987311 0
120
+ C C72 1 0.17146657 0.27491324 0.80062184 1 0 -0.155856 0 3.684068 0 0 -0.200724 0 3.937643 0 0 -0.202362 0 3.948564 0 0 -0.15464 -0.199404 0 3.929464 0
121
+ C C73 1 0.82853339 0.72509854 0.19937972 1 0 -0.156099 0 3.684241 0 0 -0.200833 0 3.937731 0 0 -0.202438 0 3.948605 0 0 -0.154712 -0.199504 0 3.929538 0
122
+ C C74 1 0.03713792 0.28964616 0.82483347 1 0 -0.14883 0 3.665919 0 0 -0.191866 0 3.915371 0 0 -0.193409 0 3.926845 0 0 -0.150806 -0.190461 0 3.907087 0
123
+ C C75 1 0.96286628 0.71036342 0.17517257 1 0 -0.149001 0 3.666033 0 0 -0.191925 0 3.915346 0 0 -0.193481 0 3.926818 0 0 -0.150807 -0.190516 0 3.907057 0
124
+ C C76 1 0.04348775 0.28923958 0.93375243 1 0 0.153715 0 3.731411 0 0 0.172399 0 3.965243 0 0 0.176983 0 3.988862 0 0 0.010563 0.169166 0 3.949438 0
125
+ C C77 1 0.95651407 0.71075946 0.06625080 1 0 0.153785 0 3.731317 0 0 0.172431 0 3.965142 0 0 0.177014 0 3.988772 0 0 0.010561 0.169196 0 3.949342 0
126
+ C C78 1 0.97375649 0.16575150 0.95684945 1 0 -0.180688 0 3.700406 0 0 -0.195847 0 3.941168 0 0 -0.204905 0 3.96357 0 0 -0.085323 -0.190145 0 3.926553 0
127
+ C C79 1 0.02623854 0.83424341 0.04314864 1 0 -0.180802 0 3.700546 0 0 -0.195942 0 3.941326 0 0 -0.205 0 3.963726 0 0 -0.085364 -0.190239 0 3.926712 0
128
+ C C80 1 0.99090555 0.16823463 0.05943384 1 0 0.131808 0 3.723703 0 0 0.10357 0 3.971419 0 0 0.110665 0 3.990825 0 0 0.046462 0.099101 0 3.958152 0
129
+ C C81 1 0.00908748 0.83175290 0.94056347 1 0 0.13186 0 3.723849 0 0 0.103663 0 3.971525 0 0 0.110759 0 3.990932 0 0 0.046505 0.099193 0 3.958259 0
130
+ C C82 1 0.14045748 0.40368884 0.11659306 1 0 0.126537 0 3.737927 0 0 0.096316 0 3.99122 0 0 0.103653 0 4.009874 0 0 0.038942 0.091806 0 3.978372 0
131
+ C C83 1 0.85953720 0.59630180 0.88341219 1 0 0.126342 0 3.737966 0 0 0.096155 0 3.991265 0 0 0.103516 0 4.009931 0 0 0.038858 0.091645 0 3.978416 0
132
+ C C84 1 0.12665186 0.41084475 0.01636571 1 0 -0.183824 0 3.731205 0 0 -0.202297 0 3.97856 0 0 -0.210886 0 4.000554 0 0 -0.091041 -0.196945 0 3.964344 0
133
+ C C85 1 0.87334732 0.58915219 0.98364045 1 0 -0.183704 0 3.730907 0 0 -0.202209 0 3.978273 0 0 -0.210796 0 4.000261 0 0 -0.090984 -0.196856 0 3.964057 0
134
+ C C86 1 0.15091033 0.58911789 0.38002038 1 0 0.110277 0 3.735638 0 0 0.07774 0 3.991395 0 0 0.085291 0 4.009541 0 0 0.039436 0.073048 0 3.978641 0
135
+ C C87 1 0.84909044 0.41088117 0.61998128 1 0 0.110319 0 3.735644 0 0 0.077765 0 3.991392 0 0 0.085315 0 4.009535 0 0 0.039421 0.07307 0 3.978643 0
136
+ C C88 1 0.20946083 0.73440626 0.42033176 1 0 -0.166998 0 3.705972 0 0 -0.184021 0 3.95351 0 0 -0.1927 0 3.975736 0 0 -0.085775 -0.17842 0 3.938816 0
137
+ C C89 1 0.79053994 0.26559279 0.57966991 1 0 -0.167164 0 3.705931 0 0 -0.184139 0 3.953499 0 0 -0.192817 0 3.975725 0 0 -0.085848 -0.178542 0 3.938804 0
138
+ C C90 1 0.35817633 0.80776245 0.45041546 1 0 0.165668 0 3.705143 0 0 0.181045 0 3.942363 0 0 0.186465 0 3.964731 0 0 0.018841 0.177575 0 3.926937 0
139
+ C C91 1 0.64182546 0.19223449 0.54958453 1 0 0.165617 0 3.705173 0 0 0.180893 0 3.942495 0 0 0.186309 0 3.964877 0 0 0.018764 0.177424 0 3.927071 0
140
+ C C92 1 0.44122144 0.72810453 0.43874953 1 0 -0.163305 0 3.697593 0 0 -0.180893 0 3.944525 0 0 -0.189269 0 3.9662 0 0 -0.086602 -0.175309 0 3.930344 0
141
+ C C93 1 0.55877973 0.27189348 0.56124912 1 0 -0.163318 0 3.697578 0 0 -0.180883 0 3.944534 0 0 -0.189256 0 3.96621 0 0 -0.086574 -0.175299 0 3.930356 0
142
+ C C94 1 0.37521908 0.58243846 0.39811677 1 0 0.127947 0 3.704467 0 0 0.095616 0 3.956755 0 0 0.104187 0 3.972964 0 0 0.047156 0.090184 0 3.945153 0
143
+ C C95 1 0.62478268 0.41755847 0.60188249 1 0 0.128016 0 3.704533 0 0 0.095681 0 3.956835 0 0 0.104254 0 3.973038 0 0 0.047174 0.090249 0 3.945229 0
144
+ C C96 1 0.42045098 0.96512005 0.49309658 1 0 -0.162744 0 3.726517 0 0 -0.206085 0 3.973378 0 0 -0.207332 0 3.985768 0 0 -0.158625 -0.205065 0 3.964514 0
145
+ C C97 1 0.57955106 0.03487796 0.50690002 1 0 -0.162579 0 3.72659 0 0 -0.205839 0 3.973403 0 0 -0.207082 0 3.985793 0 0 -0.158576 -0.20482 0 3.964537 0
146
+ N N98 1 0.16517297 0.28275236 0.49062387 1 0 -0.333021 0 3.239308 0 0 -0.259745 0 3.502661 0 0 -0.27915 0 3.521408 0 0 -0.327795 -0.246425 0 3.49034 0
147
+ N N99 1 0.83483127 0.71726043 0.50937695 1 0 -0.332785 0 3.239536 0 0 -0.259492 0 3.502878 0 0 -0.278899 0 3.521637 0 0 -0.32772 -0.246173 0 3.490559 0
148
+ N N100 1 0.07440283 0.28435798 0.13832442 1 0 -0.327545 0 3.246861 0 0 -0.252119 0 3.508096 0 0 -0.272069 0 3.527333 0 0 -0.326723 -0.238449 0 3.494385 0
149
+ N N101 1 0.92559513 0.71562947 0.86167420 1 0 -0.327552 0 3.24686 0 0 -0.252137 0 3.508075 0 0 -0.272084 0 3.527302 0 0 -0.326703 -0.238465 0 3.494365 0
150
+ N N102 1 0.23238393 0.51399877 0.36870087 1 0 -0.343003 0 3.302453 0 0 -0.264644 0 3.569773 0 0 -0.285676 0 3.588465 0 0 -0.339954 -0.249446 0 3.555384 0
151
+ N N103 1 0.76761608 0.48600137 0.63129656 1 0 -0.34302 0 3.302479 0 0 -0.264637 0 3.569782 0 0 -0.285664 0 3.588465 0 0 -0.339951 -0.249442 0 3.555406 0
152
+ O O104 1 0.87418660 0.30504934 0.31317912 1 0 -0.637448 0 1.91631 0 0 -0.590808 0 2.146002 0 0 -0.615638 0 2.137402 0 0 -0.337215 -0.572449 0 2.150381 0
153
+ O O105 1 0.12581200 0.69493914 0.68682409 1 0 -0.637481 0 1.916288 0 0 -0.590866 0 2.146028 0 0 -0.615681 0 2.137402 0 0 -0.337227 -0.572502 0 2.150399 0
154
+ O O106 1 0.89748127 0.09757707 0.27043011 1 0 -0.647314 0 1.977949 0 0 -0.57979 0 2.219293 0 0 -0.608618 0 2.209129 0 0 -0.341317 -0.558714 0 2.226966 0
155
+ O O107 1 0.10251478 0.90240941 0.72955802 1 0 -0.647321 0 1.978039 0 0 -0.579753 0 2.21932 0 0 -0.608586 0 2.209158 0 0 -0.341281 -0.558679 0 2.226997 0
156
+ O O108 1 0.37967401 0.29196523 0.30652200 1 0 -0.637499 0 1.927833 0 0 -0.587277 0 2.154819 0 0 -0.612806 0 2.145847 0 0 -0.341639 -0.568605 0 2.1597 0
157
+ O O109 1 0.62033701 0.70803585 0.69347335 1 0 -0.637739 0 1.927608 0 0 -0.587515 0 2.154582 0 0 -0.613048 0 2.145598 0 0 -0.341778 -0.568846 0 2.159466 0
158
+ O O110 1 0.20310831 0.08239514 0.27826719 1 0 -0.650377 0 1.9379 0 0 -0.587345 0 2.17787 0 0 -0.614917 0 2.167327 0 0 -0.345744 -0.566917 0 2.185564 0
159
+ O O111 1 0.79688366 0.91760835 0.72171899 1 0 -0.650529 0 1.937851 0 0 -0.587544 0 2.177879 0 0 -0.615099 0 2.167298 0 0 -0.345801 -0.567121 0 2.18559 0
160
+ O O112 1 0.40074067 0.72301005 0.17130110 1 0 -0.512023 0 2.079271 0 0 -0.469156 0 2.272431 0 0 -0.484905 0 2.264423 0 0 -0.355837 -0.457768 0 2.277235 0
161
+ O O113 1 0.59924855 0.27697962 0.82870043 1 0 -0.51201 0 2.079296 0 0 -0.469055 0 2.272521 0 0 -0.484801 0 2.264509 0 0 -0.355804 -0.457667 0 2.277322 0
qmof_database/relaxed_structures/qmof-1e89e8e.cif ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SrH18C20(N6O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.05062818
5
+ _cell_length_b 8.06709576
6
+ _cell_length_c 8.98489057
7
+ _cell_angle_alpha 101.77141821
8
+ _cell_angle_beta 91.75402492
9
+ _cell_angle_gamma 108.13108385
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SrH18C20(N6O)2
12
+ _chemical_formula_sum 'Sr1 H18 C20 N12 O2'
13
+ _cell_volume 540.10534478
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
+ Sr Sr0 1 0.49999566 0.49999674 0.49999965 1 0 1.522004 0 1.129223 0 0 1.357421 0 1.498915 0 0 1.392451 0 1.461262 0 0 0.996654 1.331097 0 1.527138 0
49
+ H H1 1 0.15030260 0.24234366 0.61710889 1 0 0.387943 0 0.933071 0 0 0.348934 0 1.012195 0 0 0.359936 0 0.996312 0 0 0.280113 0.340895 0 1.02386 0
50
+ H H2 1 0.84968592 0.75765655 0.38289150 1 0 0.387801 0 0.933236 0 0 0.348841 0 1.012288 0 0 0.359841 0 0.996406 0 0 0.280101 0.340803 0 1.023954 0
51
+ H H3 1 0.25567780 0.11989105 0.53751249 1 0 0.384856 0 0.935887 0 0 0.340926 0 1.021543 0 0 0.352221 0 1.005266 0 0 0.28318 0.332866 0 1.0332 0
52
+ H H4 1 0.74431423 0.88010904 0.46249146 1 0 0.384852 0 0.935884 0 0 0.340924 0 1.021537 0 0 0.35222 0 1.00526 0 0 0.283216 0.332865 0 1.033193 0
53
+ H H5 1 0.14595035 0.46062201 0.89807883 1 0 0.092938 0 0.966253 0 0 0.103283 0 1.030258 0 0 0.105353 0 1.030131 0 0 0.103138 0.10178 0 1.030227 0
54
+ H H6 1 0.85404837 0.53937427 0.10191595 1 0 0.092906 0 0.966271 0 0 0.103222 0 1.030318 0 0 0.105287 0 1.030183 0 0 0.103129 0.101714 0 1.030301 0
55
+ H H7 1 0.32293384 0.75836631 0.05155248 1 0 0.101149 0 0.953264 0 0 0.111734 0 1.015458 0 0 0.114315 0 1.015018 0 0 0.104969 0.110242 0 1.014958 0
56
+ H H8 1 0.67707138 0.24162721 0.94844336 1 0 0.101154 0 0.953258 0 0 0.111762 0 1.015418 0 0 0.114341 0 1.01498 0 0 0.104975 0.110269 0 1.014918 0
57
+ H H9 1 0.05310718 0.00547314 0.78674879 1 0 0.105206 0 0.960494 0 0 0.112278 0 1.029417 0 0 0.115575 0 1.027359 0 0 0.10593 0.109642 0 1.031416 0
58
+ H H10 1 0.94689519 0.99452823 0.21325612 1 0 0.105214 0 0.960477 0 0 0.11229 0 1.029394 0 0 0.115587 0 1.027337 0 0 0.105935 0.109654 0 1.031392 0
59
+ H H11 1 0.88798787 0.71110737 0.62870602 1 0 0.083677 0 0.990091 0 0 0.092175 0 1.059557 0 0 0.095317 0 1.057242 0 0 0.109911 0.090196 0 1.06048 0
60
+ H H12 1 0.11200683 0.28889679 0.37129666 1 0 0.083695 0 0.99005 0 0 0.09216 0 1.059543 0 0 0.095314 0 1.057202 0 0 0.109904 0.090173 0 1.060493 0
61
+ H H13 1 0.35968892 0.01717660 0.23670495 1 0 0.095997 0 0.951433 0 0 0.09693 0 1.027864 0 0 0.100074 0 1.023815 0 0 0.138002 0.094811 0 1.030483 0
62
+ H H14 1 0.64032154 0.98282216 0.76329558 1 0 0.09596 0 0.951557 0 0 0.096865 0 1.028 0 0 0.100007 0 1.023955 0 0 0.137989 0.094748 0 1.030617 0
63
+ H H15 1 0.42907718 0.51020545 0.11769837 1 0 0.091861 0 0.972536 0 0 0.102554 0 1.033392 0 0 0.104646 0 1.032993 0 0 0.119222 0.101121 0 1.033703 0
64
+ H H16 1 0.57092619 0.48979351 0.88229613 1 0 0.091822 0 0.972561 0 0 0.102519 0 1.033416 0 0 0.10461 0 1.033018 0 0 0.11923 0.101086 0 1.033726 0
65
+ H H17 1 0.27939336 0.23762664 0.86041781 1 0 0.118121 0 0.983926 0 0 0.125928 0 1.050409 0 0 0.129748 0 1.046679 0 0 0.122805 0.122892 0 1.053362 0
66
+ H H18 1 0.72060858 0.76236825 0.13957805 1 0 0.11815 0 0.983949 0 0 0.125957 0 1.050413 0 0 0.12978 0 1.046685 0 0 0.122833 0.122923 0 1.053364 0
67
+ C C19 1 0.89473820 0.38980433 0.66042324 1 0 0.280127 0 3.825967 0 0 0.252884 0 4.097804 0 0 0.263605 0 4.114917 0 0 0.213042 0.246533 0 4.083558 0
68
+ C C20 1 0.10525825 0.61019720 0.33957683 1 0 0.279999 0 3.826138 0 0 0.252773 0 4.097961 0 0 0.263494 0 4.115076 0 0 0.213001 0.246414 0 4.083726 0
69
+ C C21 1 0.00416799 0.56365523 0.75166074 1 0 -0.003862 0 3.791651 0 0 0.014133 0 4.026772 0 0 0.011336 0 4.049148 0 0 -0.003097 0.01573 0 4.011096 0
70
+ C C22 1 0.99583081 0.43634622 0.24834172 1 0 -0.00388 0 3.791733 0 0 0.014109 0 4.026838 0 0 0.011308 0 4.049215 0 0 -0.003129 0.015711 0 4.011161 0
71
+ C C23 1 0.12825445 0.58020563 0.87169711 1 0 -0.072255 0 3.730645 0 0 -0.091124 0 3.975218 0 0 -0.091304 0 3.995613 0 0 -0.079439 -0.090742 0 3.960811 0
72
+ C C24 1 0.87174747 0.41979325 0.12830061 1 0 -0.072164 0 3.73061 0 0 -0.09102 0 3.97523 0 0 -0.091185 0 3.995614 0 0 -0.079415 -0.090641 0 3.960819 0
73
+ C C25 1 0.22574527 0.74781926 0.96003355 1 0 -0.145434 0 3.746884 0 0 -0.169553 0 4.006893 0 0 -0.174072 0 4.028258 0 0 -0.092462 -0.166262 0 3.990796 0
74
+ C C26 1 0.77425585 0.25218096 0.03996437 1 0 -0.145438 0 3.746872 0 0 -0.169557 0 4.006861 0 0 -0.174076 0 4.028221 0 0 -0.092434 -0.166266 0 3.990764 0
75
+ C C27 1 0.19944097 0.90164501 0.92989684 1 0 0.181707 0 3.776154 0 0 0.173788 0 4.023934 0 0 0.180255 0 4.045761 0 0 0.096863 0.169316 0 4.009174 0
76
+ C C28 1 0.80055980 0.09835506 0.07010661 1 0 0.181644 0 3.77621 0 0 0.173762 0 4.024008 0 0 0.18023 0 4.045835 0 0 0.096866 0.169286 0 4.009258 0
77
+ C C29 1 0.07641170 0.88710655 0.81058331 1 0 -0.133559 0 3.723271 0 0 -0.156111 0 3.979412 0 0 -0.160434 0 3.999997 0 0 -0.087504 -0.153578 0 3.966063 0
78
+ C C30 1 0.92359102 0.11289498 0.18941609 1 0 -0.133602 0 3.723371 0 0 -0.156161 0 3.979504 0 0 -0.160485 0 4.000089 0 0 -0.087516 -0.153626 0 3.966153 0
79
+ C C31 1 0.98155512 0.71986742 0.72218339 1 0 -0.05796 0 3.73637 0 0 -0.082826 0 3.986766 0 0 -0.083368 0 4.008218 0 0 -0.07742 -0.082095 0 3.971411 0
80
+ C C32 1 0.01844492 0.28013402 0.27781915 1 0 -0.05793 0 3.736335 0 0 -0.082757 0 3.986713 0 0 -0.083295 0 4.008169 0 0 -0.077395 -0.082029 0 3.971354 0
81
+ C C33 1 0.36106223 0.11589457 0.17063617 1 0 0.18861 0 3.643904 0 0 0.127984 0 3.923405 0 0 0.142338 0 3.933268 0 0 0.153181 0.118172 0 3.91719 0
82
+ C C34 1 0.63894980 0.88410833 0.82936080 1 0 0.188494 0 3.643966 0 0 0.127965 0 3.923461 0 0 0.142322 0 3.933312 0 0 0.153178 0.118153 0 3.917248 0
83
+ C C35 1 0.39209817 0.36653452 0.10438763 1 0 0.000219 0 3.804193 0 0 -0.029501 0 4.070584 0 0 -0.027957 0 4.090707 0 0 0.000333 -0.030688 0 4.057059 0
84
+ C C36 1 0.60790499 0.63346435 0.89561019 1 0 0.000331 0 3.804234 0 0 -0.029391 0 4.070613 0 0 -0.027846 0 4.090734 0 0 0.00036 -0.03058 0 4.05709 0
85
+ C C37 1 0.31466861 0.23435514 0.97701819 1 0 -0.078612 0 3.668797 0 0 -0.117539 0 3.927522 0 0 -0.115877 0 3.944255 0 0 -0.003125 -0.118125 0 3.916128 0
86
+ C C38 1 0.68533586 0.76564375 0.02297860 1 0 -0.07873 0 3.668734 0 0 -0.117604 0 3.927486 0 0 -0.115946 0 3.944219 0 0 -0.003142 -0.118189 0 3.91609 0
87
+ N N39 1 0.92938608 0.23435579 0.64386841 1 0 -0.347392 0 3.007729 0 0 -0.307739 0 3.277618 0 0 -0.320503 0 3.290737 0 0 -0.224695 -0.298553 0 3.266276 0
88
+ N N40 1 0.07060913 0.76564575 0.35613158 1 0 -0.347329 0 3.007768 0 0 -0.307711 0 3.277656 0 0 -0.320472 0 3.290769 0 0 -0.224683 -0.298524 0 3.26632 0
89
+ N N41 1 0.79132496 0.11095990 0.55122969 1 0 -0.110725 0 3.087012 0 0 -0.07483 0 3.371628 0 0 -0.07917 0 3.384143 0 0 -0.089064 -0.071671 0 3.362251 0
90
+ N N42 1 0.20866895 0.88904161 0.44877132 1 0 -0.110769 0 3.087118 0 0 -0.074868 0 3.371746 0 0 -0.079208 0 3.384261 0 0 -0.08906 -0.071707 0 3.362368 0
91
+ N N43 1 0.67845635 0.18739479 0.51368801 1 0 -0.088598 0 2.986434 0 0 -0.086567 0 3.276257 0 0 -0.08492 0 3.289315 0 0 -0.101277 -0.087368 0 3.266896 0
92
+ N N44 1 0.32153930 0.81260809 0.48631226 1 0 -0.088599 0 2.986549 0 0 -0.086584 0 3.276391 0 0 -0.084936 0 3.289452 0 0 -0.101275 -0.087385 0 3.267029 0
93
+ N N45 1 0.73987639 0.36313094 0.58032673 1 0 -0.421537 0 3.073494 0 0 -0.36912 0 3.357308 0 0 -0.384471 0 3.37241 0 0 -0.29628 -0.358835 0 3.346164 0
94
+ N N46 1 0.26012180 0.63687195 0.41967261 1 0 -0.42145 0 3.073498 0 0 -0.369028 0 3.357294 0 0 -0.384381 0 3.372399 0 0 -0.296254 -0.35874 0 3.346152 0
95
+ N N47 1 0.29372778 0.07409462 0.02065264 1 0 -0.091025 0 3.591957 0 0 -0.002148 0 3.803027 0 0 -0.017379 0 3.828871 0 0 -0.22266 0.007892 0 3.785602 0
96
+ N N48 1 0.70627698 0.92590555 0.97934664 1 0 -0.090778 0 3.59167 0 0 -0.002055 0 3.802908 0 0 -0.017284 0 3.828752 0 0 -0.222699 0.007983 0 3.785483 0
97
+ N N49 1 0.42080577 0.29188401 0.22407577 1 0 -0.448878 0 3.172806 0 0 -0.387505 0 3.450354 0 0 -0.404011 0 3.466114 0 0 -0.415263 -0.376145 0 3.440536 0
98
+ N N50 1 0.57919994 0.70811487 0.77592111 1 0 -0.448874 0 3.172784 0 0 -0.387508 0 3.450317 0 0 -0.40401 0 3.466073 0 0 -0.415266 -0.37615 0 3.440503 0
99
+ O O51 1 0.27114399 0.24728336 0.58986778 1 0 -0.873603 0 1.834757 0 0 -0.807703 0 2.029449 0 0 -0.827518 0 1.996966 0 0 -0.636745 -0.793587 0 2.053085 0
100
+ O O52 1 0.72884630 0.75271537 0.41013690 1 0 -0.873456 0 1.834924 0 0 -0.80759 0 2.02956 0 0 -0.827402 0 1.997086 0 0 -0.636764 -0.793479 0 2.053185 0
qmof_database/relaxed_structures/qmof-1f83181.cif ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH18C20(N6O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.64914537
5
+ _cell_length_b 8.00703075
6
+ _cell_length_c 8.96134104
7
+ _cell_angle_alpha 102.26267637
8
+ _cell_angle_beta 95.33809045
9
+ _cell_angle_gamma 107.66848346
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH18C20(N6O)2
12
+ _chemical_formula_sum 'Cd1 H18 C20 N12 O2'
13
+ _cell_volume 503.66856115
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 0.99999936 0.99999940 0.99999942 1 0 1.098845 0 1.708709 0 0 0.898949 0 2.151837 0 0 0.949729 0 2.107097 0 0 0.801041 0.861255 0 2.184315 0
49
+ H H1 1 0.93922270 0.04170822 0.64596404 1 0 0.101379 0 0.97027 0 0 0.110393 0 1.03291 0 0 0.11257 0 1.032233 0 0 0.115876 0.108915 0 1.033437 0
50
+ H H2 1 0.06077536 0.95829522 0.35403715 1 0 0.101395 0 0.970348 0 0 0.110425 0 1.032964 0 0 0.112602 0 1.032285 0 0 0.115873 0.108946 0 1.033489 0
51
+ H H3 1 0.66778762 0.75618010 0.12251979 1 0 0.383096 0 0.932651 0 0 0.345473 0 1.014315 0 0 0.356309 0 0.998735 0 0 0.276044 0.337478 0 1.025916 0
52
+ H H4 1 0.33220949 0.24381657 0.87748001 1 0 0.383108 0 0.932619 0 0 0.345485 0 1.014293 0 0 0.356322 0 0.998713 0 0 0.276062 0.337492 0 1.025895 0
53
+ H H5 1 0.77249574 0.62833999 0.04373046 1 0 0.38227 0 0.936936 0 0 0.338153 0 1.024262 0 0 0.349283 0 1.008204 0 0 0.277213 0.33025 0 1.035684 0
54
+ H H6 1 0.22750231 0.37165940 0.95626883 1 0 0.382223 0 0.936914 0 0 0.338104 0 1.024311 0 0 0.349234 0 1.008254 0 0 0.277201 0.330201 0 1.035733 0
55
+ H H7 1 0.38954817 0.22259359 0.11595547 1 0 0.083661 0 0.998992 0 0 0.09336 0 1.066834 0 0 0.095926 0 1.06509 0 0 0.100845 0.091821 0 1.067282 0
56
+ H H8 1 0.61045164 0.77740716 0.88404426 1 0 0.083616 0 0.998969 0 0 0.09332 0 1.066825 0 0 0.095885 0 1.065082 0 0 0.10084 0.091781 0 1.06727 0
57
+ H H9 1 0.64993431 0.97925373 0.41486136 1 0 0.090598 0 0.974432 0 0 0.100986 0 1.039734 0 0 0.103034 0 1.039586 0 0 0.100967 0.09963 0 1.039539 0
58
+ H H10 1 0.35006854 0.02074434 0.58513814 1 0 0.090545 0 0.974419 0 0 0.100936 0 1.039739 0 0 0.102984 0 1.039592 0 0 0.10096 0.099581 0 1.039544 0
59
+ H H11 1 0.78130687 0.75988661 0.37935570 1 0 0.117449 0 0.984747 0 0 0.125066 0 1.05185 0 0 0.12869 0 1.048142 0 0 0.122478 0.121613 0 1.055641 0
60
+ H H12 1 0.21868948 0.24011549 0.62064283 1 0 0.117434 0 0.984778 0 0 0.12504 0 1.051903 0 0 0.128671 0 1.048185 0 0 0.122465 0.12161 0 1.055668 0
61
+ H H13 1 0.87918258 0.54899968 0.76436274 1 0 0.097331 0 0.964152 0 0 0.095055 0 1.047385 0 0 0.098402 0 1.042843 0 0 0.134354 0.092675 0 1.050517 0
62
+ H H14 1 0.12082166 0.45100247 0.23563655 1 0 0.097316 0 0.964181 0 0 0.095047 0 1.047401 0 0 0.098396 0 1.042856 0 0 0.134351 0.092665 0 1.050536 0
63
+ H H15 1 0.83176860 0.28316048 0.58169544 1 0 0.10425 0 0.947987 0 0 0.117111 0 1.005962 0 0 0.119833 0 1.005119 0 0 0.10611 0.115635 0 1.005573 0
64
+ H H16 1 0.16823602 0.71683895 0.41830448 1 0 0.104243 0 0.948017 0 0 0.117105 0 1.005994 0 0 0.119825 0 1.005153 0 0 0.106113 0.115627 0 1.005604 0
65
+ H H17 1 0.55910504 0.52319029 0.28493695 1 0 0.107685 0 0.963606 0 0 0.114535 0 1.032735 0 0 0.11792 0 1.030565 0 0 0.106619 0.111792 0 1.034931 0
66
+ H H18 1 0.44089481 0.47681048 0.71506166 1 0 0.107686 0 0.963631 0 0 0.114546 0 1.032744 0 0 0.117931 0 1.030573 0 0 0.106634 0.111788 0 1.034958 0
67
+ C C19 1 0.90214836 0.89675812 0.62957234 1 0 0.008288 0 3.765813 0 0 -0.024655 0 4.029529 0 0 -0.022666 0 4.050926 0 0 -0.001706 -0.026359 0 4.015256 0
68
+ C C20 1 0.09784568 0.10324122 0.37042880 1 0 0.008154 0 3.765834 0 0 -0.024797 0 4.029558 0 0 -0.022806 0 4.050954 0 0 -0.001729 -0.0265 0 4.015294 0
69
+ C C21 1 0.87552107 0.64515911 0.69636577 1 0 0.183952 0 3.622787 0 0 0.12125 0 3.897087 0 0 0.136327 0 3.907864 0 0 0.149404 0.111018 0 3.890076 0
70
+ C C22 1 0.12447791 0.35484300 0.30363302 1 0 0.183915 0 3.622712 0 0 0.121225 0 3.897027 0 0 0.136301 0 3.907804 0 0 0.1494 0.110996 0 3.890011 0
71
+ C C23 1 0.82107075 0.75963469 0.49846687 1 0 -0.075036 0 3.668457 0 0 -0.11359 0 3.927864 0 0 -0.112151 0 3.945091 0 0 -0.001546 -0.11376 0 3.916401 0
72
+ C C24 1 0.17892769 0.24037007 0.50153795 1 0 -0.074985 0 3.668328 0 0 -0.113527 0 3.927726 0 0 -0.112095 0 3.944944 0 0 -0.001493 -0.113718 0 3.916252 0
73
+ C C25 1 0.70779064 0.42349612 0.44470971 1 0 0.179431 0 3.768653 0 0 0.170808 0 4.018116 0 0 0.177511 0 4.039536 0 0 0.093033 0.166274 0 4.003605 0
74
+ C C26 1 0.29221315 0.57650467 0.55528928 1 0 0.17932 0 3.768792 0 0 0.170711 0 4.018234 0 0 0.177414 0 4.039654 0 0 0.092996 0.166176 0 4.003719 0
75
+ C C27 1 0.39231880 0.90007768 0.15668143 1 0 0.27594 0 3.81132 0 0 0.246971 0 4.082102 0 0 0.258453 0 4.09935 0 0 0.210114 0.239981 0 4.068083 0
76
+ C C28 1 0.60768142 0.09992037 0.84331781 1 0 0.275923 0 3.811303 0 0 0.246858 0 4.082219 0 0 0.258339 0 4.099469 0 0 0.21009 0.23987 0 4.068201 0
77
+ C C29 1 0.50647753 0.07872235 0.25313992 1 0 -0.001993 0 3.792596 0 0 0.016645 0 4.028032 0 0 0.013535 0 4.050429 0 0 -0.007889 0.018469 0 4.012601 0
78
+ C C30 1 0.49352320 0.92127708 0.74685740 1 0 -0.002085 0 3.792595 0 0 0.016585 0 4.028058 0 0 0.013475 0 4.050456 0 0 -0.007914 0.018407 0 4.012628 0
79
+ C C31 1 0.48546178 0.23460838 0.21810280 1 0 -0.057331 0 3.73723 0 0 -0.082379 0 3.984714 0 0 -0.082619 0 4.006374 0 0 -0.08577 -0.081865 0 3.969059 0
80
+ C C32 1 0.51453448 0.76539368 0.78189907 1 0 -0.057221 0 3.737103 0 0 -0.082283 0 3.984602 0 0 -0.082522 0 4.006261 0 0 -0.085757 -0.081767 0 3.968941 0
81
+ C C33 1 0.63313982 0.09884621 0.38492367 1 0 -0.067649 0 3.723681 0 0 -0.088575 0 3.970806 0 0 -0.08853 0 3.991243 0 0 -0.083436 -0.088485 0 3.956496 0
82
+ C C34 1 0.36686267 0.90115055 0.61507219 1 0 -0.067609 0 3.723497 0 0 -0.088548 0 3.970625 0 0 -0.088503 0 3.99106 0 0 -0.083461 -0.088457 0 3.95631 0
83
+ C C35 1 0.73361952 0.26978248 0.48016964 1 0 -0.141899 0 3.737128 0 0 -0.167106 0 3.999041 0 0 -0.171486 0 4.019825 0 0 -0.092208 -0.164024 0 3.983364 0
84
+ C C36 1 0.26638024 0.73021422 0.51982930 1 0 -0.141792 0 3.7371 0 0 -0.167001 0 3.998986 0 0 -0.17138 0 4.01977 0 0 -0.09215 -0.163919 0 3.983305 0
85
+ C C37 1 0.58324752 0.40533913 0.31302337 1 0 -0.13675 0 3.717249 0 0 -0.159069 0 3.974498 0 0 -0.163385 0 3.994492 0 0 -0.091635 -0.156677 0 3.961628 0
86
+ C C38 1 0.41675407 0.59466299 0.68697679 1 0 -0.136751 0 3.717301 0 0 -0.159075 0 3.974543 0 0 -0.163392 0 3.994538 0 0 -0.091634 -0.156671 0 3.961682 0
87
+ N N39 1 0.93527580 0.82399189 0.75128412 1 0 -0.38288 0 3.268726 0 0 -0.303523 0 3.545676 0 0 -0.324988 0 3.563975 0 0 -0.356654 -0.288079 0 3.533006 0
88
+ N N40 1 0.06472797 0.17600889 0.24871598 1 0 -0.382797 0 3.268635 0 0 -0.303468 0 3.545604 0 0 -0.324933 0 3.563905 0 0 -0.356644 -0.288017 0 3.53291 0
89
+ N N41 1 0.80353433 0.59963179 0.54199433 1 0 -0.089217 0 3.593319 0 0 0.000618 0 3.802332 0 0 -0.014762 0 3.828254 0 0 -0.223774 0.010726 0 3.784846 0
90
+ N N42 1 0.19646725 0.40037033 0.45800582 1 0 -0.089119 0 3.593229 0 0 0.000706 0 3.802238 0 0 -0.014676 0 3.828165 0 0 -0.22378 0.010816 0 3.784754 0
91
+ N N43 1 0.22663486 0.86389192 0.06595851 1 0 -0.357175 0 3.115845 0 0 -0.293184 0 3.402096 0 0 -0.312176 0 3.419032 0 0 -0.23674 -0.280363 0 3.389772 0
92
+ N N44 1 0.77336442 0.13610744 0.93404424 1 0 -0.357071 0 3.115719 0 0 -0.29304 0 3.401978 0 0 -0.312032 0 3.418914 0 0 -0.236705 -0.28022 0 3.389656 0
93
+ N N45 1 0.16518357 0.68458238 0.00030657 1 0 -0.073071 0 2.980828 0 0 -0.07068 0 3.272881 0 0 -0.06949 0 3.287592 0 0 -0.098664 -0.071335 0 3.262595 0
94
+ N N46 1 0.83481625 0.31541838 0.99969315 1 0 -0.0732 0 2.980885 0 0 -0.070823 0 3.272943 0 0 -0.069634 0 3.287655 0 0 -0.098706 -0.071478 0 3.26266 0
95
+ N N47 1 0.28810164 0.61469382 0.04823314 1 0 -0.114847 0 3.074771 0 0 -0.079433 0 3.360698 0 0 -0.083558 0 3.373469 0 0 -0.094247 -0.076369 0 3.350916 0
96
+ N N48 1 0.71189772 0.38530559 0.95176628 1 0 -0.114771 0 3.074694 0 0 -0.079342 0 3.36058 0 0 -0.083465 0 3.373351 0 0 -0.094215 -0.076277 0 3.3508 0
97
+ N N49 1 0.43330102 0.74621322 0.14687376 1 0 -0.345709 0 3.011973 0 0 -0.304789 0 3.282614 0 0 -0.317923 0 3.296034 0 0 -0.227061 -0.295354 0 3.270961 0
98
+ N N50 1 0.56669914 0.25378482 0.85312770 1 0 -0.345719 0 3.011954 0 0 -0.304775 0 3.282626 0 0 -0.31791 0 3.296045 0 0 -0.227062 -0.29534 0 3.270974 0
99
+ O O51 1 0.79352464 0.75665413 0.10025193 1 0 -0.821207 0 1.893643 0 0 -0.758923 0 2.104452 0 0 -0.778928 0 2.07065 0 0 -0.592245 -0.744246 0 2.129209 0
100
+ O O52 1 0.20647295 0.24334391 0.89974706 1 0 -0.821169 0 1.893567 0 0 -0.758883 0 2.104453 0 0 -0.778891 0 2.070652 0 0 -0.592256 -0.744208 0 2.12921 0
qmof_database/relaxed_structures/qmof-1fe98cd.cif ADDED
@@ -0,0 +1,185 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH10C16(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.41408936
5
+ _cell_length_b 15.01783056
6
+ _cell_length_c 15.01782428
7
+ _cell_angle_alpha 89.99994864
8
+ _cell_angle_beta 89.99992597
9
+ _cell_angle_gamma 89.99993600
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH10C16(NO)4
12
+ _chemical_formula_sum 'Ni4 H40 C64 N16 O16'
13
+ _cell_volume 1897.67282438
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_bader_charge
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_ddec_charge
38
+ _atom_site_hse06_ddec_spin_density
39
+ _atom_site_hse06_ddec_sum_bond_order
40
+ _atom_site_hse06_magmom
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
+ Ni Ni0 1 0.99999959 0.74450600 0.74450565 1 0.777732 1.75016 2.054884 1.486 1.189635 1.633527 0.775955 1.812532 2.466838 1.611 0.881645 1.869395 2.378206 1.704 0.629557 0.698883 1.762167 2.530902 1.532
47
+ Ni Ni1 1 0.50000009 0.25549402 0.25549477 1 0.777718 1.750156 2.054902 1.486 1.189631 1.63353 0.77593 1.812533 2.466856 1.611 0.881622 1.869397 2.378225 1.704 0.629556 0.698851 1.762164 2.530931 1.532
48
+ Ni Ni2 1 0.74999813 0.75549426 0.24450551 1 0.777764 1.750155 2.054877 1.486 1.189648 1.633525 0.775975 1.812528 2.466823 1.611 0.881664 1.8694 2.378198 1.704 0.629558 0.698905 1.762167 2.530886 1.532
49
+ Ni Ni3 1 0.25000337 0.24450627 0.75549406 1 0.777721 1.750159 2.054905 1.486 1.189534 1.633523 0.775951 1.812531 2.466849 1.611 0.881632 1.869404 2.378239 1.704 0.62956 0.698887 1.762174 2.530886 1.532
50
+ H H4 1 0.80296688 0.71999614 0.92115013 1 0.09346 0.00011 0.937086 0.001 0.177646 0.000702 0.103254 0.000109 0.99934 0.0 0.105753 5.2e-05 0.995119 0.0 0.141601 0.101211 0.000166 1.002629 0.001
51
+ H H5 1 0.30297003 0.28000236 0.07884940 1 0.093473 0.000109 0.937087 0.001 0.177647 0.000702 0.103264 0.000109 0.999348 0.0 0.105764 5.2e-05 0.995126 0.0 0.141612 0.10122 0.000166 1.002634 0.001
52
+ H H6 1 0.55296810 0.57884965 0.21999612 1 0.093438 0.000109 0.937098 0.001 0.17765 0.000702 0.103229 0.000109 0.999366 0.0 0.105731 5.2e-05 0.995139 0.0 0.141584 0.101185 0.000166 1.002653 0.001
53
+ H H7 1 0.05297174 0.42115101 0.78000559 1 0.093492 0.00011 0.937094 0.001 0.177661 0.000702 0.103268 0.000109 0.999376 0.0 0.105772 5.2e-05 0.995146 0.0 0.141595 0.101225 0.000166 1.002666 0.001
54
+ H H8 1 0.94702814 0.78000232 0.42114953 1 0.093458 0.000109 0.937079 0.001 0.177664 0.000702 0.103239 0.000109 0.999359 0.0 0.105741 5.2e-05 0.99513 0.0 0.141603 0.101199 0.000166 1.002649 0.001
55
+ H H9 1 0.44703264 0.21999742 0.57884923 1 0.093472 0.000109 0.937092 0.001 0.177646 0.000702 0.103264 0.000109 0.999346 0.0 0.105764 5.2e-05 0.995123 0.0 0.141616 0.101224 0.000166 1.002635 0.001
56
+ H H10 1 0.19703206 0.92115064 0.71999662 1 0.093425 0.00011 0.937121 0.001 0.177648 0.000702 0.103222 0.000109 0.999374 0.0 0.105721 5.2e-05 0.995153 0.0 0.141605 0.10118 0.000166 1.002663 0.001
57
+ H H11 1 0.69703166 0.07884859 0.28000232 1 0.093441 0.000109 0.937109 0.001 0.177657 0.000702 0.103239 0.000109 0.99936 0.0 0.105738 5.2e-05 0.995139 0.0 0.141617 0.101199 0.000166 1.002649 0.001
58
+ H H12 1 0.91138361 0.72965301 0.07544036 1 0.333064 -0.000398 0.884627 0.0 0.556739 6.5e-05 0.312318 -0.000201 0.94832 0.0 0.320079 -0.000247 0.94197 0.0 0.327249 0.306515 -0.000127 0.953369 0.0
59
+ H H13 1 0.41138603 0.27034676 0.92455909 1 0.333115 -0.000397 0.884564 0.0 0.556604 6.6e-05 0.312366 -0.000201 0.948266 0.0 0.320128 -0.000247 0.941915 0.0 0.327256 0.306564 -0.000127 0.953301 0.0
60
+ H H14 1 0.66138402 0.42455968 0.22965268 1 0.333082 -0.000397 0.884595 0.0 0.556599 6.5e-05 0.312336 -0.000201 0.948293 0.0 0.320098 -0.000248 0.941943 0.0 0.327248 0.306532 -0.000127 0.953339 0.0
61
+ H H15 1 0.16138618 0.57544091 0.77034696 1 0.333102 -0.000398 0.884561 0.0 0.5566 6.5e-05 0.312363 -0.000201 0.948258 0.0 0.320124 -0.000247 0.941908 0.0 0.327261 0.306558 -0.000127 0.953304 0.0
62
+ H H16 1 0.83861220 0.77034710 0.57543956 1 0.333124 -0.000397 0.884581 0.0 0.556638 6.5e-05 0.312369 -0.000202 0.948287 0.0 0.320131 -0.000248 0.941937 0.0 0.327263 0.306567 -0.000127 0.953331 0.0
63
+ H H17 1 0.33861585 0.22965271 0.42455994 1 0.333105 -0.000398 0.884576 0.0 0.556607 6.5e-05 0.312357 -0.000201 0.948274 0.0 0.320119 -0.000247 0.941923 0.0 0.327253 0.306553 -0.000127 0.953323 0.0
64
+ H H18 1 0.08861593 0.07544063 0.72965356 1 0.333092 -0.000398 0.884615 0.0 0.556593 6.5e-05 0.31234 -0.000201 0.948313 0.0 0.320102 -0.000247 0.941962 0.0 0.327242 0.306534 -0.000127 0.953358 0.0
65
+ H H19 1 0.58861624 0.92455867 0.27034679 1 0.333072 -0.000397 0.884608 0.0 0.556583 6.5e-05 0.312329 -0.000201 0.948303 0.0 0.320091 -0.000247 0.941952 0.0 0.327244 0.306527 -0.000127 0.953349 0.0
66
+ H H20 1 0.23444276 0.73826428 0.15253300 1 0.118164 0.000672 0.971126 0.0 0.106998 0.000928 0.123586 0.000566 1.043 0.0 0.127564 0.000376 1.039488 0.0 0.10699 0.1207 0.000763 1.045464 0.0
67
+ H H21 1 0.73444664 0.26173759 0.84746658 1 0.118182 0.00067 0.971086 0.0 0.106846 0.000928 0.12361 0.000566 1.042953 0.0 0.127588 0.000376 1.03944 0.0 0.107001 0.120721 0.000763 1.045414 0.0
68
+ H H22 1 0.98444341 0.34746588 0.23826503 1 0.11816 0.000672 0.971092 0.0 0.106497 0.000929 0.12359 0.000566 1.042961 0.0 0.127566 0.000376 1.039451 0.0 0.106985 0.120712 0.000763 1.045405 0.0
69
+ H H23 1 0.48444425 0.65253450 0.76173437 1 0.118176 0.000673 0.971062 0.0 0.106489 0.000929 0.123613 0.000566 1.042925 0.0 0.12759 0.000376 1.039415 0.0 0.106995 0.120733 0.000763 1.045373 0.0
70
+ H H24 1 0.51555280 0.76173740 0.65253274 1 0.118191 0.000671 0.971105 0.0 0.106865 0.000928 0.123618 0.000566 1.042966 0.0 0.127596 0.000376 1.039454 0.0 0.106994 0.120737 0.000763 1.045421 0.0
71
+ H H25 1 0.01555660 0.23826328 0.34746766 1 0.118181 0.000671 0.971113 0.0 0.106858 0.000928 0.123602 0.000566 1.04298 0.0 0.12758 0.000376 1.039469 0.0 0.107007 0.120703 0.000763 1.045459 0.0
72
+ H H26 1 0.76555778 0.15253344 0.73826438 1 0.118161 0.000673 0.971121 0.0 0.106503 0.000929 0.123598 0.000566 1.042972 0.0 0.127576 0.000376 1.039461 0.0 0.106991 0.120701 0.000763 1.045448 0.0
73
+ H H27 1 0.26555701 0.84746575 0.26173651 1 0.118168 0.000671 0.971123 0.0 0.106491 0.000928 0.123612 0.000566 1.042957 0.0 0.127589 0.000376 1.039447 0.0 0.107006 0.120727 0.000763 1.045421 0.0
74
+ H H28 1 0.57884272 0.78243598 0.94424208 1 0.092626 0.000217 0.968248 0.0 0.073356 0.000292 0.102176 0.000203 1.033158 0.0 0.105288 0.000128 1.030928 0.0 0.099427 0.099787 0.000285 1.034983 0.0
75
+ H H29 1 0.07884604 0.21756600 0.05575828 1 0.092654 0.000216 0.968209 0.0 0.073316 0.000292 0.102227 0.000203 1.0331 0.0 0.105359 0.000128 1.030844 0.0 0.099449 0.099837 0.000285 1.034923 0.0
76
+ H H30 1 0.32884398 0.55575714 0.28243668 1 0.092681 0.000217 0.968219 0.0 0.073344 0.000292 0.102241 0.000203 1.033118 0.0 0.105334 0.000129 1.030909 0.0 0.099439 0.099853 0.000285 1.034942 0.0
77
+ H H31 1 0.82884898 0.44424334 0.71756350 1 0.09265 0.000218 0.968204 0.0 0.073291 0.000292 0.102255 0.000203 1.03307 0.0 0.105369 0.000128 1.030839 0.0 0.099464 0.099868 0.000285 1.0349 0.0
78
+ H H32 1 0.17115218 0.71756477 0.44424106 1 0.092641 0.000216 0.968246 0.0 0.073287 0.000292 0.102258 0.000203 1.0331 0.0 0.105356 0.000128 1.030884 0.0 0.099465 0.099869 0.000285 1.034929 0.0
79
+ H H33 1 0.67115549 0.28243314 0.55575923 1 0.092655 0.000217 0.968235 0.0 0.073329 0.000292 0.102236 0.000203 1.033112 0.0 0.105338 0.000128 1.030894 0.0 0.099459 0.099849 0.000285 1.034938 0.0
80
+ H H34 1 0.42115485 0.94424309 0.78243633 1 0.092586 0.000217 0.968243 0.0 0.073335 0.000292 0.102164 0.000203 1.033137 0.0 0.105278 0.000128 1.030905 0.0 0.099421 0.099777 0.000285 1.034962 0.0
81
+ H H35 1 0.92115464 0.05575800 0.21756511 1 0.092648 0.000216 0.968221 0.0 0.073329 0.000292 0.102215 0.000203 1.033117 0.0 0.105327 0.000128 1.030886 0.0 0.099447 0.099827 0.000285 1.034942 0.0
82
+ H H36 1 0.36727154 0.77285016 0.82702678 1 0.119592 0.000164 0.976058 0.0 0.131495 0.00036 0.129425 0.000136 1.038416 0.0 0.133103 5e-05 1.036126 0.0 0.105963 0.126704 0.000235 1.040171 0.0
83
+ H H37 1 0.86727346 0.22714964 0.17297204 1 0.119619 0.000166 0.976006 0.0 0.131396 0.00036 0.129431 0.000136 1.038387 0.0 0.133108 5e-05 1.036096 0.0 0.10598 0.126708 0.000235 1.040141 0.0
84
+ H H38 1 0.11727255 0.67297188 0.27285076 1 0.119645 0.000164 0.975988 0.0 0.13151 0.00036 0.129461 0.000136 1.038356 0.0 0.133139 5e-05 1.036066 0.0 0.105966 0.126739 0.000235 1.040115 0.0
85
+ H H39 1 0.61727538 0.32702807 0.72714757 1 0.119593 0.000163 0.975976 0.0 0.131325 0.00036 0.129426 0.000136 1.038335 0.0 0.133103 5e-05 1.036044 0.0 0.10594 0.126704 0.000235 1.04009 0.0
86
+ H H40 1 0.38272600 0.72715003 0.32702693 1 0.119625 0.000165 0.976027 0.0 0.131311 0.00036 0.129448 0.000136 1.038392 0.0 0.133125 5e-05 1.036102 0.0 0.105962 0.126727 0.000235 1.040144 0.0
87
+ H H41 1 0.88272788 0.27284908 0.67297387 1 0.119597 0.000165 0.976054 0.0 0.131467 0.00036 0.129417 0.000136 1.038431 0.0 0.133094 5e-05 1.036141 0.0 0.105958 0.126698 0.000235 1.040178 0.0
88
+ H H42 1 0.63272749 0.82702770 0.77285369 1 0.119623 0.000164 0.975915 0.0 0.131371 0.00036 0.12943 0.000136 1.038307 0.0 0.133107 5e-05 1.036015 0.0 0.105941 0.12671 0.000235 1.04006 0.0
89
+ H H43 1 0.13272694 0.17297158 0.22714796 1 0.119626 0.000164 0.975911 0.0 0.131441 0.00036 0.129448 0.000136 1.038282 0.0 0.133125 5e-05 1.035991 0.0 0.105951 0.126725 0.000235 1.040034 0.0
90
+ C C44 1 0.54960463 0.75834366 0.12129732 1 0.624535 -0.011779 3.886809 -0.01 1.563632 -0.002118 0.585117 -0.003643 4.179465 -0.004 0.622278 -0.003108 4.176166 -0.003 0.197367 0.558735 -0.004147 4.180834 -0.005
91
+ C C45 1 0.04960959 0.24165833 0.87870173 1 0.624392 -0.011771 3.886824 -0.01 1.563427 -0.002117 0.584933 -0.003641 4.179538 -0.004 0.622091 -0.003108 4.176247 -0.003 0.197271 0.558548 -0.004147 4.18091 -0.005
92
+ C C46 1 0.29960632 0.37870029 0.25834407 1 0.624566 -0.011784 3.886871 -0.01 1.563717 -0.002118 0.585147 -0.003644 4.179521 -0.004 0.622308 -0.003108 4.176223 -0.003 0.197364 0.558772 -0.004147 4.180872 -0.005
93
+ C C47 1 0.79960734 0.62129888 0.74165680 1 0.624527 -0.011788 3.886913 -0.01 1.563611 -0.002119 0.585084 -0.003643 4.179586 -0.004 0.622244 -0.003107 4.176291 -0.003 0.19732 0.558702 -0.004147 4.180956 -0.005
94
+ C C48 1 0.20039100 0.74165805 0.62129732 1 0.6244 -0.011784 3.886717 -0.01 1.563413 -0.002118 0.584967 -0.003642 4.179392 -0.004 0.622125 -0.003107 4.1761 -0.003 0.197277 0.558588 -0.004147 4.180762 -0.005
95
+ C C49 1 0.70039358 0.25834185 0.37870362 1 0.624354 -0.011785 3.886623 -0.01 1.563628 -0.002118 0.584915 -0.003642 4.179316 -0.004 0.622074 -0.003106 4.176023 -0.003 0.197243 0.558536 -0.004147 4.180688 -0.005
96
+ C C50 1 0.45039594 0.12129800 0.75834332 1 0.624569 -0.01178 3.886778 -0.01 1.563624 -0.002119 0.585163 -0.003643 4.179408 -0.004 0.622324 -0.003108 4.176108 -0.003 0.197402 0.558778 -0.004148 4.180787 -0.005
97
+ C C51 1 0.95039284 0.87870108 0.24165743 1 0.624505 -0.011778 3.886937 -0.01 1.563622 -0.002117 0.585067 -0.00364 4.179612 -0.004 0.622227 -0.003107 4.176318 -0.003 0.197323 0.558688 -0.004147 4.180974 -0.005
98
+ C C52 1 0.42009693 0.75816727 0.05410388 1 -0.070346 0.00365 3.799481 0.004 -0.059165 0.002681 -0.045904 0.001678 4.028389 0.002 -0.054836 0.001297 4.051715 0.001 -0.026083 -0.040379 0.002127 4.013409 0.002
99
+ C C53 1 0.92010181 0.24183448 0.94589623 1 -0.070433 0.003617 3.799539 0.004 -0.059123 0.002676 -0.045986 0.001675 4.028481 0.002 -0.054917 0.001296 4.051811 0.001 -0.026172 -0.040462 0.002127 4.013509 0.002
100
+ C C54 1 0.17009848 0.44589646 0.25816829 1 -0.070409 0.003642 3.799434 0.004 -0.059526 0.002697 -0.045959 0.001687 4.028353 0.002 -0.054889 0.001302 4.051673 0.001 -0.026126 -0.040436 0.002127 4.013371 0.002
101
+ C C55 1 0.67010082 0.55410479 0.74183133 1 -0.070478 0.003658 3.799563 0.004 -0.059385 0.00269 -0.046008 0.001683 4.028472 0.002 -0.054939 0.001299 4.051798 0.001 -0.026139 -0.040481 0.002128 4.013483 0.002
102
+ C C56 1 0.32989648 0.74183316 0.55410245 1 -0.07039 0.003625 3.799612 0.004 -0.059503 0.002682 -0.045961 0.001678 4.02856 0.002 -0.05489 0.001299 4.051883 0.001 -0.026151 -0.040443 0.002127 4.013593 0.002
103
+ C C57 1 0.82990009 0.25816532 0.44589773 1 -0.070248 0.003641 3.799348 0.004 -0.059612 0.00269 -0.045828 0.001683 4.028298 0.002 -0.054759 0.001298 4.051623 0.001 -0.026089 -0.04031 0.002127 4.013333 0.002
104
+ C C58 1 0.57990140 0.05410383 0.75816751 1 -0.070357 0.003652 3.799475 0.004 -0.059176 0.00269 -0.045917 0.001683 4.028388 0.002 -0.054849 0.001299 4.051715 0.001 -0.026097 -0.040393 0.002127 4.013416 0.002
105
+ C C59 1 0.07990048 0.94589548 0.24183285 1 -0.070405 0.003631 3.799485 0.004 -0.059161 0.002678 -0.045968 0.001676 4.028429 0.002 -0.054899 0.001298 4.051753 0.001 -0.026146 -0.040442 0.002127 4.013448 0.002
106
+ C C60 1 0.45601421 0.76913582 0.96267622 1 -0.074622 -0.003222 3.758935 -0.002 0.003972 -0.000295 -0.103125 -0.000558 4.012524 0.0 -0.102565 -0.000809 4.033934 0.0 -0.092295 -0.103402 -0.000503 3.998301 0.0
107
+ C C61 1 0.95601881 0.23086592 0.03732320 1 -0.074712 -0.003158 3.758917 -0.002 0.003762 -0.000296 -0.10324 -0.00056 4.012498 0.0 -0.102697 -0.00081 4.033902 0.0 -0.092319 -0.10351 -0.000503 3.998277 0.0
108
+ C C62 1 0.20601551 0.53732243 0.26913654 1 -0.074723 -0.003203 3.758995 -0.002 0.00433 -0.000296 -0.10324 -0.000559 4.012585 0.0 -0.102668 -0.000808 4.034003 0.0 -0.092311 -0.103516 -0.000503 3.998362 0.0
109
+ C C63 1 0.70601925 0.46267746 0.73086240 1 -0.074694 -0.003234 3.758952 -0.002 0.004375 -0.000296 -0.103262 -0.000559 4.012552 0.0 -0.102706 -0.000809 4.033964 0.0 -0.092366 -0.103539 -0.000503 3.998331 0.0
110
+ C C64 1 0.29397946 0.73086492 0.46267644 1 -0.074623 -0.003161 3.75896 -0.002 0.00411 -0.000296 -0.103188 -0.000559 4.012544 0.0 -0.102619 -0.00081 4.03396 0.0 -0.092308 -0.103457 -0.000503 3.998324 0.0
111
+ C C65 1 0.79398284 0.26913359 0.53732509 1 -0.074714 -0.003203 3.75894 -0.002 0.004106 -0.000295 -0.103243 -0.000558 4.01253 0.0 -0.102676 -0.000808 4.033943 0.0 -0.092316 -0.103517 -0.000503 3.998315 0.0
112
+ C C66 1 0.54398454 0.96267648 0.76913742 1 -0.074583 -0.003226 3.758912 -0.002 0.003971 -0.000296 -0.103114 -0.000559 4.012497 0.0 -0.102556 -0.00081 4.033909 0.0 -0.092286 -0.10339 -0.000503 3.998282 0.0
113
+ C C67 1 0.04398307 0.03732285 0.23086364 1 -0.074688 -0.003184 3.758956 -0.002 0.003967 -0.000295 -0.103209 -0.000558 4.012552 0.0 -0.10265 -0.00081 4.033962 0.0 -0.092328 -0.103483 -0.000503 3.998329 0.0
114
+ C C68 1 0.33979018 0.76463523 0.89726266 1 -0.144039 0.001711 3.736534 0.002 -0.014764 0.0014 -0.166444 0.000545 3.99169 0.001 -0.171545 0.000512 4.012274 0.001 -0.094087 -0.163006 0.000692 3.977907 0.001
115
+ C C69 1 0.83979225 0.23536524 0.10273684 1 -0.144 0.001672 3.736507 0.002 -0.014551 0.001405 -0.166382 0.000547 3.991669 0.001 -0.171482 0.000513 4.012258 0.001 -0.094079 -0.162933 0.000692 3.977882 0.001
116
+ C C70 1 0.08979016 0.60273671 0.26463657 1 -0.144065 0.0017 3.736486 0.002 -0.014774 0.001396 -0.166458 0.000542 3.991649 0.001 -0.171558 0.000509 4.012225 0.001 -0.09408 -0.163013 0.000692 3.977871 0.001
117
+ C C71 1 0.58979283 0.39726392 0.73536312 1 -0.143965 0.001717 3.736456 0.002 -0.014791 0.001398 -0.166354 0.000543 3.991612 0.001 -0.171454 0.00051 4.012195 0.001 -0.094004 -0.162914 0.000692 3.977828 0.001
118
+ C C72 1 0.41020601 0.73536556 0.39726213 1 -0.144044 0.001676 3.736613 0.002 -0.014573 0.001402 -0.166467 0.000546 3.991789 0.001 -0.171567 0.000511 4.012369 0.001 -0.094089 -0.163019 0.000692 3.978003 0.001
119
+ C C73 1 0.91020806 0.26463287 0.60273799 1 -0.143993 0.001697 3.736637 0.002 -0.014577 0.001399 -0.166403 0.000544 3.991793 0.001 -0.171503 0.000511 4.012373 0.001 -0.09408 -0.16296 0.000692 3.978005 0.001
120
+ C C74 1 0.66020990 0.89726354 0.76463742 1 -0.144096 0.001712 3.736467 0.002 -0.014808 0.001399 -0.166465 0.000544 3.99165 0.001 -0.171565 0.000511 4.012233 0.001 -0.094069 -0.163023 0.000692 3.977869 0.001
121
+ C C75 1 0.16020948 0.10273572 0.23536355 1 -0.144051 0.001691 3.736447 0.002 -0.014736 0.001402 -0.16644 0.000546 3.991614 0.001 -0.171541 0.000511 4.012196 0.001 -0.094055 -0.162996 0.000692 3.977827 0.001
122
+ C C76 1 0.18285102 0.74889931 0.92459358 1 0.1579 -0.001521 3.773749 0.0 0.355411 0.001249 0.16126 0.000723 4.017711 0.001 0.167587 8.8e-05 4.041703 0.001 0.093492 0.156929 0.001146 4.001574 0.002
123
+ C C77 1 0.68285312 0.25110060 0.07540670 1 0.157902 -0.001476 3.773864 0.0 0.3554 0.001248 0.161204 0.000721 4.017832 0.001 0.16753 8.7e-05 4.041823 0.001 0.093455 0.156865 0.001145 4.001719 0.002
124
+ C C78 1 0.93285232 0.57540627 0.24890097 1 0.157948 -0.001501 3.77375 0.0 0.355399 0.001252 0.16129 0.000725 4.017675 0.001 0.167618 9.1e-05 4.041666 0.001 0.093499 0.15695 0.001146 4.001561 0.002
125
+ C C79 1 0.43285483 0.42459481 0.75109780 1 0.157948 -0.001521 3.773718 0.0 0.355392 0.001253 0.161295 0.000725 4.017699 0.001 0.167622 9.2e-05 4.041691 0.001 0.093503 0.156957 0.001145 4.001574 0.002
126
+ C C80 1 0.56714392 0.75110079 0.42459225 1 0.157972 -0.001482 3.773918 0.0 0.355457 0.001249 0.161315 0.000722 4.017762 0.001 0.167637 8.9e-05 4.041754 0.001 0.093548 0.156979 0.001145 4.001644 0.002
127
+ C C81 1 0.06714718 0.24889785 0.57540811 1 0.15785 -0.0015 3.773976 0.0 0.355407 0.00125 0.161198 0.000724 4.017863 0.001 0.167522 9e-05 4.041853 0.001 0.09347 0.156864 0.001145 4.00174 0.002
128
+ C C82 1 0.81714904 0.92459367 0.74890271 1 0.157953 -0.001516 3.773752 0.0 0.355412 0.001251 0.161264 0.000724 4.017766 0.001 0.16759 9e-05 4.041759 0.001 0.09351 0.156926 0.001145 4.001643 0.002
129
+ C C83 1 0.31714863 0.07540549 0.25109814 1 0.157942 -0.001498 3.773686 0.0 0.355414 0.001249 0.161282 0.000723 4.017645 0.001 0.16761 9.1e-05 4.041636 0.001 0.093495 0.156946 0.001145 4.001519 0.002
130
+ C C84 1 0.14690760 0.74148188 0.01674172 1 0.154835 0.003698 3.790431 0.005 0.377925 0.003672 0.148911 0.001952 4.028474 0.003 0.150844 0.001568 4.050578 0.002 0.097299 0.147478 0.002357 4.013716 0.003
131
+ C C85 1 0.64691116 0.25851939 0.98325792 1 0.154699 0.003674 3.790602 0.005 0.378131 0.003673 0.148864 0.001952 4.028549 0.003 0.150797 0.001568 4.050653 0.002 0.097285 0.147428 0.002357 4.013803 0.003
132
+ C C86 1 0.89690795 0.48325783 0.24148251 1 0.154778 0.003692 3.790463 0.005 0.378069 0.003672 0.148889 0.001951 4.028469 0.003 0.150821 0.001567 4.050573 0.002 0.097301 0.147454 0.002357 4.013722 0.003
133
+ C C87 1 0.39691026 0.51674261 0.75851629 1 0.154802 0.0037 3.790471 0.005 0.378222 0.003672 0.148858 0.001951 4.028591 0.003 0.150789 0.001567 4.050697 0.002 0.097303 0.147428 0.002357 4.013829 0.003
134
+ C C88 1 0.60308709 0.75851859 0.51674140 1 0.154659 0.003678 3.790682 0.005 0.37817 0.003674 0.148896 0.001953 4.02848 0.003 0.150843 0.001568 4.050565 0.002 0.097252 0.147456 0.002358 4.013739 0.003
135
+ C C89 1 0.10308939 0.24148004 0.48325894 1 0.154714 0.003687 3.79064 0.005 0.378097 0.003674 0.148915 0.001953 4.028497 0.003 0.150861 0.001568 4.050581 0.002 0.097269 0.147476 0.002357 4.013748 0.003
136
+ C C90 1 0.85309205 0.01674216 0.74148259 1 0.154879 0.003698 3.790357 0.005 0.378069 0.003672 0.148927 0.001951 4.028461 0.003 0.150859 0.001568 4.050564 0.002 0.097303 0.147498 0.002357 4.013699 0.003
137
+ C C91 1 0.35309101 0.98325697 0.25851690 1 0.15484 0.003686 3.790383 0.005 0.378044 0.003672 0.148904 0.001952 4.028465 0.003 0.150837 0.001567 4.050569 0.002 0.097296 0.147475 0.002357 4.013709 0.003
138
+ C C92 1 0.26331465 0.74537119 0.08236436 1 -0.139732 -0.001719 3.715066 -0.001 0.051881 0.000695 -0.171048 0.000298 3.962838 0.001 -0.170271 -4.9e-05 3.980909 0.0 -0.083485 -0.171431 0.000447 3.950943 0.001
139
+ C C93 1 0.76332075 0.25463067 0.91763586 1 -0.139657 -0.001649 3.715148 -0.001 0.051997 0.000699 -0.171002 0.000301 3.962895 0.001 -0.170225 -4.9e-05 3.980965 0.0 -0.083467 -0.171377 0.000447 3.950988 0.001
140
+ C C94 1 0.01331625 0.41763544 0.24537224 1 -0.139696 -0.001709 3.714984 -0.001 0.051893 0.000682 -0.171032 0.000286 3.962752 0.001 -0.170255 -5.5e-05 3.980823 0.0 -0.083491 -0.171412 0.000447 3.950843 0.001
141
+ C C95 1 0.51331733 0.58236524 0.75462617 1 -0.139691 -0.001736 3.71509 -0.001 0.051742 0.000688 -0.171021 0.000291 3.962881 0.001 -0.170243 -5.2e-05 3.980951 0.0 -0.083498 -0.1714 0.000448 3.950965 0.001
142
+ C C96 1 0.48667870 0.75462989 0.58236347 1 -0.139709 -0.001672 3.715251 -0.001 0.052016 0.000693 -0.171077 0.000296 3.962961 0.001 -0.170305 -5.1e-05 3.981028 0.0 -0.083474 -0.171453 0.000447 3.951064 0.001
143
+ C C97 1 0.98668359 0.24536983 0.41763659 1 -0.139662 -0.001696 3.715128 -0.001 0.052154 0.000686 -0.171003 0.000289 3.962846 0.001 -0.170231 -5.2e-05 3.980914 0.0 -0.083448 -0.171372 0.000447 3.950952 0.001
144
+ C C98 1 0.73668366 0.08236419 0.74537198 1 -0.139734 -0.001726 3.715067 -0.001 0.051893 0.000688 -0.171049 0.000292 3.96284 0.001 -0.170272 -5.1e-05 3.980911 0.0 -0.083494 -0.171421 0.000448 3.950935 0.001
145
+ C C99 1 0.23668276 0.91763502 0.25462826 1 -0.139759 -0.001683 3.715078 -0.001 0.051897 0.000697 -0.171081 0.0003 3.962847 0.001 -0.170304 -5.1e-05 3.980917 0.0 -0.083518 -0.171465 0.000448 3.950949 0.001
146
+ C C100 1 0.92776467 0.72855592 0.93674022 1 0.278576 -0.015339 3.642156 -0.009 1.069271 -0.004589 0.217649 -0.005889 3.921438 -0.003 0.238963 -0.006072 3.929085 -0.003 0.169179 0.20312 -0.005977 3.916412 -0.003
147
+ C C101 1 0.42776787 0.27144251 0.06325855 1 0.27857 -0.015303 3.642149 -0.009 1.069345 -0.004588 0.217627 -0.005888 3.921431 -0.003 0.238941 -0.006071 3.92908 -0.003 0.169179 0.203101 -0.005977 3.9164 -0.003
148
+ C C102 1 0.67776593 0.56325880 0.22855658 1 0.278656 -0.015312 3.642119 -0.009 1.06929 -0.004591 0.217707 -0.005892 3.921395 -0.003 0.239022 -0.006074 3.929043 -0.003 0.169208 0.203185 -0.005977 3.916363 -0.003
149
+ C C103 1 0.17776955 0.43674177 0.77144304 1 0.278646 -0.015322 3.642142 -0.009 1.069364 -0.004589 0.217743 -0.00589 3.921402 -0.003 0.239058 -0.006072 3.929049 -0.003 0.169234 0.203214 -0.005977 3.916379 -0.003
150
+ C C104 1 0.82223031 0.77144253 0.43674038 1 0.278659 -0.015307 3.6421 -0.009 1.069365 -0.004588 0.217716 -0.005889 3.921384 -0.003 0.239031 -0.006072 3.929032 -0.003 0.169223 0.203184 -0.005977 3.916364 -0.003
151
+ C C105 1 0.32223483 0.22855663 0.56325980 1 0.278598 -0.015319 3.642115 -0.009 1.069282 -0.004589 0.217661 -0.005889 3.921405 -0.003 0.238977 -0.006072 3.929051 -0.003 0.169173 0.203129 -0.005977 3.916387 -0.003
152
+ C C106 1 0.07223540 0.93674148 0.72855848 1 0.278716 -0.015324 3.642108 -0.009 1.069282 -0.00459 0.217768 -0.00589 3.921372 -0.003 0.239082 -0.006073 3.929017 -0.003 0.1692 0.203238 -0.005977 3.916349 -0.003
153
+ C C107 1 0.57223386 0.06325784 0.27144255 1 0.278634 -0.015307 3.642101 -0.009 1.069294 -0.004588 0.217687 -0.005889 3.921381 -0.003 0.239002 -0.006072 3.929029 -0.003 0.16919 0.203156 -0.005977 3.916362 -0.003
154
+ N N108 1 0.04207174 0.73944461 0.87647948 1 -0.402191 0.051328 3.253704 0.081 -1.281322 0.060628 -0.375141 0.034083 3.570342 0.054 -0.409714 0.026553 3.584814 0.045 -0.35335 -0.351399 0.03997 3.560993 0.061
155
+ N N109 1 0.54207490 0.26055339 0.12351958 1 -0.402167 0.051314 3.253677 0.081 -1.281303 0.060626 -0.375058 0.034082 3.570272 0.054 -0.409633 0.026553 3.584751 0.045 -0.3533 -0.351314 0.039969 3.560931 0.061
156
+ N N110 1 0.79207294 0.62351980 0.23944623 1 -0.402257 0.051317 3.253693 0.081 -1.281287 0.06063 -0.375138 0.034085 3.570268 0.054 -0.409714 0.026553 3.584745 0.045 -0.35333 -0.351395 0.039969 3.560924 0.061
157
+ N N111 1 0.29207671 0.37648071 0.76055397 1 -0.402343 0.051321 3.253661 0.081 -1.281276 0.060628 -0.375263 0.034084 3.570279 0.054 -0.409837 0.026553 3.584752 0.045 -0.353404 -0.351523 0.03997 3.560935 0.061
158
+ N N112 1 0.70792212 0.76055487 0.37648004 1 -0.402317 0.051315 3.253764 0.081 -1.28142 0.060628 -0.375233 0.034084 3.570371 0.054 -0.409807 0.026554 3.584845 0.045 -0.353382 -0.351488 0.03997 3.56103 0.061
159
+ N N113 1 0.20792767 0.23944503 0.62352090 1 -0.402204 0.051319 3.253735 0.081 -1.28135 0.060628 -0.37514 0.034083 3.570348 0.054 -0.409714 0.026553 3.584822 0.045 -0.353362 -0.351397 0.039968 3.561004 0.061
160
+ N N114 1 0.95792844 0.87648016 0.73944792 1 -0.402253 0.051323 3.2537 0.081 -1.281292 0.060629 -0.375139 0.034084 3.57031 0.054 -0.409714 0.026553 3.584786 0.045 -0.353321 -0.351393 0.03997 3.560963 0.061
161
+ N N115 1 0.45792792 0.12351958 0.26055283 1 -0.40221 0.051316 3.253607 0.081 -1.281271 0.060627 -0.375097 0.034083 3.570188 0.054 -0.409673 0.026553 3.584666 0.045 -0.353326 -0.351351 0.039969 3.560845 0.061
162
+ N N116 1 0.98429709 0.72901710 0.02103765 1 -0.326694 -0.000807 3.378637 0.0 -1.322263 0.000421 -0.262104 -0.000329 3.605819 0.0 -0.277824 -0.000512 3.614733 0.0 -0.372103 -0.251702 -0.000167 3.60019 0.001
163
+ N N117 1 0.48430057 0.27098396 0.97896308 1 -0.326673 -0.00081 3.378673 0.0 -1.322317 0.000419 -0.262119 -0.00033 3.605852 0.0 -0.27784 -0.000514 3.614768 0.0 -0.372092 -0.251712 -0.000167 3.600215 0.001
164
+ N N118 1 0.73429857 0.47896299 0.22901605 1 -0.326677 -0.000812 3.3786 0.0 -1.32227 0.000422 -0.262113 -0.000328 3.605787 0.0 -0.277833 -0.000511 3.614702 0.0 -0.372093 -0.251709 -0.000167 3.600158 0.001
165
+ N N119 1 0.23430084 0.52103755 0.77098153 1 -0.32666 -0.000807 3.378569 0.0 -1.322434 0.00042 -0.262111 -0.000329 3.605804 0.0 -0.277832 -0.000514 3.61472 0.0 -0.372081 -0.25171 -0.000167 3.600173 0.001
166
+ N N120 1 0.76569885 0.77098306 0.52103690 1 -0.326647 -0.000807 3.378637 0.0 -1.322392 0.00042 -0.262114 -0.000329 3.605781 0.0 -0.27784 -0.000514 3.614694 0.0 -0.372079 -0.251705 -0.000167 3.600153 0.001
167
+ N N121 1 0.26570237 0.22901614 0.47896332 1 -0.326665 -0.000806 3.378599 0.0 -1.322237 0.000421 -0.262123 -0.000329 3.605755 0.0 -0.277848 -0.000513 3.614665 0.0 -0.372059 -0.251716 -0.000167 3.600129 0.001
168
+ N N122 1 0.01570256 0.02103733 0.72901770 1 -0.326802 -0.00081 3.378693 0.0 -1.322268 0.000421 -0.262191 -0.000329 3.605879 0.0 -0.27791 -0.000513 3.614789 0.0 -0.372111 -0.251786 -0.000167 3.600246 0.001
169
+ N N123 1 0.51570158 0.97896202 0.27098270 1 -0.326691 -0.000811 3.378596 0.0 -1.322276 0.00042 -0.262116 -0.00033 3.605805 0.0 -0.277836 -0.000514 3.614717 0.0 -0.37209 -0.251713 -0.000167 3.600176 0.001
170
+ O O124 1 0.69545169 0.76146059 0.09819472 1 -0.606839 0.042553 1.976893 0.069 -1.19969 0.052944 -0.579383 0.028829 2.222581 0.048 -0.61621 0.020083 2.215435 0.036 -0.314992 -0.551333 0.037611 2.226114 0.06
171
+ O O125 1 0.19545660 0.23854131 0.90180289 1 -0.606731 0.042549 1.976809 0.069 -1.199539 0.052944 -0.579224 0.028829 2.222488 0.048 -0.616051 0.020084 2.215351 0.036 -0.314856 -0.551176 0.037611 2.226017 0.06
172
+ O O126 1 0.44545333 0.40180278 0.26146097 1 -0.60683 0.042554 1.976992 0.069 -1.199722 0.052944 -0.579367 0.028829 2.222674 0.048 -0.616194 0.020084 2.215526 0.036 -0.314951 -0.551323 0.037612 2.226207 0.06
173
+ O O127 1 0.94545441 0.59819629 0.73854112 1 -0.606831 0.042555 1.976907 0.069 -1.19969 0.052945 -0.57934 0.028829 2.222584 0.048 -0.616168 0.020085 2.215441 0.036 -0.314927 -0.551294 0.037611 2.226124 0.06
174
+ O O128 1 0.05454281 0.73854114 0.59819615 1 -0.606766 0.042554 1.976752 0.069 -1.199555 0.052946 -0.579275 0.028829 2.222431 0.048 -0.616102 0.020084 2.215289 0.036 -0.314876 -0.551229 0.037611 2.225965 0.06
175
+ O O129 1 0.55454533 0.26145885 0.40180489 1 -0.606771 0.042555 1.976699 0.069 -1.199736 0.052945 -0.579288 0.028829 2.222388 0.048 -0.616115 0.020084 2.215244 0.036 -0.314896 -0.551241 0.037611 2.225926 0.06
176
+ O O130 1 0.30454892 0.09819550 0.76146035 1 -0.606867 0.042555 1.976874 0.069 -1.199669 0.052945 -0.579409 0.028829 2.222551 0.048 -0.616236 0.020083 2.215406 0.036 -0.315015 -0.55136 0.037611 2.226089 0.06
177
+ O O131 1 0.80454579 0.90180300 0.23853985 1 -0.606791 0.042552 1.976962 0.069 -1.199677 0.052944 -0.579305 0.028829 2.222636 0.048 -0.616132 0.020084 2.215492 0.036 -0.314896 -0.551261 0.037612 2.226173 0.06
178
+ O O132 1 0.51429353 0.75385231 0.20460768 1 -0.597181 0.055565 2.007512 0.091 -1.185553 0.064201 -0.568566 0.035235 2.273549 0.059 -0.609356 0.025391 2.26521 0.045 -0.316979 -0.538018 0.044038 2.277919 0.07
179
+ O O133 1 0.01429748 0.24614771 0.79539206 1 -0.597071 0.05556 2.007567 0.091 -1.185595 0.064198 -0.568459 0.035233 2.273619 0.059 -0.609247 0.02539 2.265285 0.045 -0.31697 -0.537907 0.044038 2.277979 0.07
180
+ O O134 1 0.26429302 0.29539067 0.25385345 1 -0.597155 0.055563 2.007563 0.091 -1.185695 0.064197 -0.568553 0.035233 2.273612 0.059 -0.609342 0.02539 2.265273 0.045 -0.316988 -0.538008 0.044038 2.277981 0.07
181
+ O O135 1 0.76429506 0.70460919 0.74614677 1 -0.597135 0.055566 2.007543 0.091 -1.185663 0.064199 -0.568522 0.035234 2.273585 0.059 -0.609311 0.025391 2.265248 0.045 -0.316972 -0.537981 0.044039 2.277972 0.07
182
+ O O136 1 0.23570429 0.74614666 0.70460697 1 -0.597113 0.055562 2.0075 0.091 -1.185589 0.064197 -0.568503 0.035233 2.273539 0.059 -0.60929 0.025391 2.265201 0.045 -0.316994 -0.537952 0.044037 2.27791 0.07
183
+ O O137 1 0.73570469 0.25385188 0.29539327 1 -0.59714 0.055566 2.007516 0.091 -1.185558 0.064199 -0.568507 0.035234 2.273543 0.059 -0.609296 0.025391 2.265205 0.045 -0.316977 -0.537958 0.044038 2.277916 0.07
184
+ O O138 1 0.48570687 0.20460829 0.75385261 1 -0.597186 0.055565 2.007538 0.091 -1.185542 0.064202 -0.568581 0.035235 2.273575 0.059 -0.60937 0.025392 2.265235 0.045 -0.316999 -0.53803 0.044039 2.277948 0.07
185
+ O O139 1 0.98570512 0.79539076 0.24614812 1 -0.597144 0.055564 2.007529 0.091 -1.185652 0.064199 -0.568522 0.035234 2.273557 0.059 -0.609311 0.02539 2.265221 0.045 -0.31699 -0.53798 0.044038 2.27794 0.07
qmof_database/relaxed_structures/qmof-20b5399.cif ADDED
@@ -0,0 +1,92 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH22C12S2(NO)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.57999616
5
+ _cell_length_b 6.77404911
6
+ _cell_length_c 12.25781811
7
+ _cell_angle_alpha 105.75860788
8
+ _cell_angle_beta 92.82558929
9
+ _cell_angle_gamma 112.32113956
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH22C12S2(NO)6
12
+ _chemical_formula_sum 'Cu1 H22 C12 S2 N6 O6'
13
+ _cell_volume 479.24995577
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
+ Cu Cu0 1 0.00000509 0.50000503 0.50000021 1 0.893292 0.666749 1.700322 0.502 0.877453 0.756195 2.079894 0.607 0.949005 0.8095 2.025704 0.676 0.713178 0.833483 0.721627 2.117742 0.565
45
+ H H1 1 0.87433776 0.57180465 0.03154137 1 0.0961 4e-06 0.999918 0.0 0.101798 -7e-06 1.074824 0.0 0.104802 -4e-06 1.073384 0.0 0.102478 0.099569 -7e-06 1.076128 0.0
46
+ H H2 1 0.12565436 0.42819385 0.96845649 1 0.096087 -5e-06 0.99999 0.0 0.101794 -7e-06 1.074869 0.0 0.104797 -4e-06 1.073432 0.0 0.102481 0.099564 -7e-06 1.076173 0.0
47
+ H H3 1 0.94803737 0.33146318 0.14133700 1 0.10627 3.9e-05 0.960045 0.0 0.115157 2.2e-05 1.021017 0.0 0.118471 2.9e-05 1.018339 0.0 0.105001 0.112676 1.6e-05 1.023059 0.0
48
+ H H4 1 0.05195253 0.66852686 0.85865956 1 0.106278 3.8e-05 0.960029 0.0 0.115129 2.2e-05 1.021056 0.0 0.11844 2.9e-05 1.018378 0.0 0.104978 0.112646 1.6e-05 1.023099 0.0
49
+ H H5 1 0.62334497 0.05853487 0.19577651 1 0.116551 -1.9e-05 0.935756 0.0 0.126262 -2.9e-05 0.994324 0.0 0.130095 -2.3e-05 0.992864 0.0 0.107427 0.123512 -3.3e-05 0.995515 0.0
50
+ H H6 1 0.37664272 0.94146387 0.80422293 1 0.116552 -2.4e-05 0.935698 0.0 0.126211 -3e-05 0.99433 0.0 0.130043 -2.3e-05 0.992871 0.0 0.107402 0.123465 -3.3e-05 0.995521 0.0
51
+ H H7 1 0.20677777 0.83839440 0.14875131 1 0.138604 -6e-06 0.920752 0.0 0.153524 -3e-05 0.973693 0.0 0.156103 -2.5e-05 0.972926 0.0 0.11365 0.151735 -3.3e-05 0.974322 0.0
52
+ H H8 1 0.79321730 0.16160396 0.85124576 1 0.138608 -7e-06 0.920717 0.0 0.15354 -2.9e-05 0.973664 0.0 0.15612 -2.5e-05 0.972897 0.0 0.113667 0.151755 -3.3e-05 0.97429 0.0
53
+ H H9 1 0.03306302 0.94910813 0.09140238 1 0.147299 2.2e-05 0.932507 0.0 0.152783 5e-06 1.004118 0.0 0.156405 5e-06 1.001218 0.0 0.114068 0.15017 5e-06 1.006349 0.0
54
+ H H10 1 0.96692629 0.05088718 0.90859985 1 0.147378 1.5e-05 0.932427 0.0 0.152807 5e-06 1.004116 0.0 0.15643 5e-06 1.001218 0.0 0.1141 0.150197 5e-06 1.006347 0.0
55
+ H H11 1 0.23197210 0.85810798 0.44168471 1 0.341689 -0.000976 0.901174 -0.001 0.330772 0.000323 0.958746 0.0 0.338309 5.9e-05 0.953407 0.0 0.288059 0.325466 0.000513 0.962649 0.001
56
+ H H12 1 0.76803732 0.14190186 0.55832005 1 0.341695 -0.000974 0.901121 -0.001 0.33078 0.000324 0.958702 0.0 0.338319 5.9e-05 0.953359 0.0 0.288067 0.325476 0.000513 0.962606 0.001
57
+ H H13 1 0.38774452 0.83202752 0.54287384 1 0.347593 -0.000791 0.914668 -0.001 0.338222 0.000562 0.968216 0.0 0.34548 0.00021 0.963207 0.0 0.289103 0.333135 0.000826 0.971873 0.0
58
+ H H14 1 0.61226492 0.16798234 0.45713174 1 0.347537 -0.00079 0.91478 -0.001 0.33825 0.000561 0.968206 0.0 0.345508 0.00021 0.963194 0.0 0.289089 0.33316 0.000826 0.971867 0.0
59
+ H H15 1 0.19088636 0.92217113 0.57664612 1 0.337536 -0.001354 0.924363 -0.002 0.323511 8.2e-05 0.988465 0.0 0.331098 -0.000232 0.98306 -0.001 0.281788 0.318166 0.000328 0.992363 0.0
60
+ H H16 1 0.80912008 0.07783542 0.42335810 1 0.337565 -0.001351 0.924363 -0.002 0.32353 8.2e-05 0.988483 0.0 0.331117 -0.000232 0.983078 -0.001 0.281797 0.318186 0.000328 0.992381 0.0
61
+ H H17 1 0.28921380 0.34130271 0.52228161 1 0.332846 -0.001401 0.912581 -0.002 0.321035 0.000188 0.972582 0.0 0.32843 -0.000149 0.967428 -0.001 0.284236 0.31579 0.000453 0.976411 0.0
62
+ H H18 1 0.71079178 0.65869865 0.47771774 1 0.332874 -0.001389 0.912574 -0.002 0.321051 0.000188 0.972588 0.0 0.328446 -0.00015 0.967435 -0.001 0.284237 0.315805 0.000453 0.976419 0.0
63
+ H H19 1 0.17204712 0.34455578 0.63873221 1 0.349763 -0.000866 0.900652 -0.001 0.339387 0.00043 0.956384 0.0 0.346295 0.000122 0.952166 0.0 0.287565 0.334539 0.000658 0.959431 0.0
64
+ H H20 1 0.82796520 0.65545388 0.36127013 1 0.349736 -0.000862 0.900691 -0.001 0.339367 0.00043 0.956413 0.0 0.346274 0.000121 0.952195 0.0 0.287563 0.334518 0.000658 0.959459 0.0
65
+ H H21 1 0.37007665 0.57865864 0.62913254 1 0.334465 -0.000901 0.915428 -0.001 0.320346 0.000503 0.980379 0.0 0.326882 0.000165 0.976959 0.0 0.284538 0.31575 0.000754 0.982907 0.0
66
+ H H22 1 0.62993709 0.42134748 0.37086686 1 0.334517 -0.000893 0.915419 -0.001 0.320371 0.000502 0.980396 0.0 0.326907 0.000165 0.976978 0.0 0.284563 0.315775 0.000754 0.982922 0.0
67
+ C C23 1 0.52291642 0.42958030 0.03173082 1 0.181394 1.3e-05 3.774758 0.0 0.183418 7e-06 4.015334 0.0 0.189658 -6e-06 4.03381 0.0 0.117319 0.179264 1.8e-05 4.002726 0.0
68
+ C C24 1 0.47707346 0.57041659 0.96826676 1 0.181371 -1e-05 3.774784 0.0 0.183324 5e-06 4.015419 0.0 0.189566 -2e-06 4.033894 0.0 0.117238 0.179171 1.8e-05 4.002808 0.0
69
+ C C25 1 0.74106031 0.45097017 0.05847574 1 -0.143373 -4.6e-05 3.721178 0.0 -0.168166 -5e-06 3.972069 0.0 -0.173578 -9e-06 3.991657 0.0 -0.087244 -0.164712 -7e-06 3.959065 0.0
70
+ C C26 1 0.25893559 0.54902992 0.94152405 1 -0.143315 1.1e-05 3.721299 0.0 -0.168092 -1e-06 3.972193 0.0 -0.173508 -1.5e-05 3.991781 0.0 -0.087243 -0.164636 -7e-06 3.959185 0.0
71
+ C C27 1 0.78010680 0.31819327 0.11840622 1 -0.001573 0.0 3.723156 0.0 -0.015152 5e-06 3.970575 0.0 -0.012653 -0.0 3.988813 0.0 -0.073897 -0.016525 1.2e-05 3.958189 0.0
72
+ C C28 1 0.21987932 0.68180206 0.88159023 1 -0.001585 1e-06 3.7231 0.0 -0.015141 3e-06 3.970495 0.0 -0.012637 2e-06 3.988726 0.0 -0.073837 -0.016512 1.2e-05 3.958111 0.0
73
+ C C29 1 0.59959779 0.16705898 0.14973681 1 -0.161078 3.5e-05 3.683858 0.0 -0.181842 1e-06 3.934333 0.0 -0.188182 -1e-05 3.955046 0.0 -0.088225 -0.177788 1.2e-05 3.920485 0.0
74
+ C C30 1 0.40039583 0.83293604 0.85026056 1 -0.161173 3e-05 3.683859 0.0 -0.181874 2e-06 3.934375 0.0 -0.188211 -1.3e-05 3.955085 0.0 -0.088274 -0.177822 1.2e-05 3.920531 0.0
75
+ C C31 1 0.38591306 0.15440653 0.11907937 1 0.271995 6.2e-05 3.785987 0.0 0.276884 7.4e-05 4.037563 0.0 0.284003 5.8e-05 4.058216 0.0 0.111173 0.272115 8.4e-05 4.023562 0.0
76
+ C C32 1 0.61407606 0.84558524 0.88091662 1 0.272089 6.7e-05 3.785785 0.0 0.276907 7.2e-05 4.037476 0.0 0.284025 6e-05 4.058121 0.0 0.111191 0.272138 8.4e-05 4.023478 0.0
77
+ C C33 1 0.18660586 0.99226391 0.14961990 1 -0.385288 -0.000279 3.642057 0.0 -0.427325 -0.000196 3.890487 0.0 -0.433176 -0.000168 3.895979 0.0 -0.152985 -0.423372 -0.000212 3.886936 0.0
78
+ C C34 1 0.81338778 0.00773454 0.85037880 1 -0.385364 -0.000231 3.641923 0.0 -0.427341 -0.0002 3.890356 0.0 -0.433191 -0.000165 3.895847 0.0 -0.153052 -0.42339 -0.000212 3.886812 0.0
79
+ S S35 1 0.14035844 0.10193336 0.29325570 1 1.330062 -0.000195 5.601933 0.0 1.24128 -0.000102 6.129215 0.0 1.285554 -0.000142 6.108124 0.0 0.502986 1.210922 -5.1e-05 6.142341 0.0
80
+ S S36 1 0.85964568 0.89806465 0.70674395 1 1.329782 -0.0002 5.602326 0.0 1.240976 -9.8e-05 6.129652 0.0 1.28525 -0.000142 6.108566 0.0 0.50284 1.210619 -5.1e-05 6.142777 0.0
81
+ N N37 1 0.34754131 0.28273279 0.06137367 1 -0.378151 3.7e-05 3.02549 0.0 -0.346098 4.8e-05 3.282383 0.0 -0.358377 4e-05 3.297106 0.0 -0.309903 -0.337504 5.9e-05 3.272233 0.0
82
+ N N38 1 0.65245225 0.71725533 0.93862023 1 -0.378098 3.2e-05 3.025331 0.0 -0.345986 5e-05 3.282236 0.0 -0.358264 3.8e-05 3.296957 0.0 -0.309811 -0.337392 5.9e-05 3.272086 0.0
83
+ N N39 1 0.22936396 0.81082820 0.51449498 1 -0.858552 0.086513 2.914858 0.11 -0.850762 0.059506 3.149945 0.077 -0.882588 0.047814 3.135434 0.067 -0.795783 -0.830239 0.066776 3.160682 0.082
84
+ N N40 1 0.77064766 0.18918324 0.48550925 1 -0.858547 0.086506 2.914873 0.11 -0.850874 0.059505 3.149973 0.077 -0.882693 0.047814 3.135437 0.067 -0.795833 -0.83035 0.066776 3.160714 0.082
85
+ N N41 1 0.23356511 0.43559602 0.58400801 1 -0.852586 0.087767 2.90922 0.112 -0.844497 0.061347 3.143251 0.079 -0.876491 0.049175 3.130895 0.069 -0.787104 -0.823858 0.068939 3.152526 0.085
86
+ N N42 1 0.76644570 0.56441027 0.41599299 1 -0.85264 0.087744 2.909262 0.112 -0.844508 0.061349 3.143325 0.079 -0.876501 0.049177 3.130972 0.069 -0.787135 -0.823866 0.068941 3.152597 0.085
87
+ O O43 1 0.12526919 0.31617092 0.30368027 1 -0.67702 -0.001609 1.934428 0.0 -0.635519 -0.001677 2.186281 0.0 -0.656613 -0.002005 2.171275 0.0 -0.347266 -0.620844 -0.001289 2.196277 0.0
88
+ O O44 1 0.87472377 0.68382246 0.69631930 1 -0.676996 -0.001618 1.934572 0.0 -0.635478 -0.001676 2.18642 0.0 -0.656574 -0.002007 2.17142 0.0 -0.347256 -0.6208 -0.001289 2.196414 0.0
89
+ O O45 1 0.33631909 0.13098024 0.37204197 1 -0.731473 0.000739 1.980938 0.001 -0.663524 0.000828 2.21065 0.001 -0.683903 0.000457 2.197159 0.0 -0.353782 -0.648971 0.001208 2.219458 0.001
90
+ O O46 1 0.66369527 0.86902405 0.62795309 1 -0.731379 0.000745 1.980978 0.001 -0.663388 0.000825 2.210672 0.001 -0.683765 0.000456 2.197182 0.0 -0.353749 -0.648836 0.001208 2.21948 0.001
91
+ O O47 1 0.93327834 0.92599385 0.30536562 1 -0.689706 -0.000182 1.930446 0.0 -0.630199 1.7e-05 2.159897 0.0 -0.650509 -0.000109 2.147868 0.0 -0.349749 -0.615722 0.000156 2.167573 0.0
92
+ O O48 1 0.06673115 0.07400231 0.69463794 1 -0.689631 -0.000189 1.930691 0.0 -0.630104 2e-05 2.160132 0.0 -0.650416 -0.000109 2.148108 0.0 -0.349651 -0.615629 0.000156 2.16781 0.0
qmof_database/relaxed_structures/qmof-24538b7.cif ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH19C20(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.47564922
5
+ _cell_length_b 7.91635501
6
+ _cell_length_c 9.01359845
7
+ _cell_angle_alpha 83.90990120
8
+ _cell_angle_beta 83.17170531
9
+ _cell_angle_gamma 88.74784635
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH19C20(NO)4
12
+ _chemical_formula_sum 'Ag1 H19 C20 N4 O4'
13
+ _cell_volume 456.18219568
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
+ Ag Ag0 1 0.50001796 0.50001650 0.49996041 1 0 0.522469 0 1.421284 0 0 0.373237 0 1.85271 0 0 0.401546 0 1.817219 0 0 0.481349 0.354283 0 1.877092 0
49
+ H H1 1 0.49969406 0.00036404 0.99978149 1 0 0.382698 0 0.934977 0 0 0.349188 0 1.018532 0 0 0.362756 0 1.001689 0 0 0.283668 0.339783 0 1.026577 0
50
+ H H2 1 0.84888689 0.71167331 0.25458857 1 0 0.314484 0 0.935856 0 0 0.295252 0 0.997834 0 0 0.305145 0 0.989323 0 0 0.302781 0.288175 0 1.004158 0
51
+ H H3 1 0.15105678 0.28826055 0.74538358 1 0 0.314331 0 0.936076 0 0 0.295119 0 0.998026 0 0 0.304959 0 0.989546 0 0 0.30279 0.288071 0 1.004321 0
52
+ H H4 1 0.25326603 0.72516590 0.74486435 1 0 0.095982 0 0.968129 0 0 0.105837 0 1.034969 0 0 0.108946 0 1.032594 0 0 0.098932 0.103412 0 1.037117 0
53
+ H H5 1 0.74674001 0.27483166 0.25513296 1 0 0.096037 0 0.968166 0 0 0.105896 0 1.034977 0 0 0.109007 0 1.032596 0 0 0.098969 0.103472 0 1.037126 0
54
+ H H6 1 0.95382589 0.87846768 0.87666142 1 0 0.090424 0 0.959489 0 0 0.099997 0 1.023286 0 0 0.10323 0 1.021286 0 0 0.095765 0.097406 0 1.025247 0
55
+ H H7 1 0.04613130 0.12149401 0.12334972 1 0 0.090297 0 0.959577 0 0 0.099965 0 1.023293 0 0 0.10319 0 1.021303 0 0 0.095798 0.097369 0 1.025257 0
56
+ H H8 1 0.64288925 0.96076202 0.75091553 1 0 0.086751 0 0.974784 0 0 0.09773 0 1.036634 0 0 0.100077 0 1.036704 0 0 0.09446 0.096067 0 1.036618 0
57
+ H H9 1 0.35710819 0.03920484 0.24908040 1 0 0.08685 0 0.974593 0 0 0.097825 0 1.036427 0 0 0.10018 0 1.036492 0 0 0.094468 0.096158 0 1.036412 0
58
+ H H10 1 0.61909552 0.89788472 0.48771916 1 0 0.104866 0 0.956371 0 0 0.118272 0 1.011956 0 0 0.121064 0 1.010464 0 0 0.102916 0.11619 0 1.013277 0
59
+ H H11 1 0.38090585 0.10211132 0.51226984 1 0 0.104896 0 0.956408 0 0 0.118269 0 1.012036 0 0 0.121059 0 1.01053 0 0 0.102869 0.11616 0 1.013389 0
60
+ H H12 1 0.10210301 0.51332209 0.12996125 1 0 0.109095 0 0.920197 0 0 0.127036 0 0.973372 0 0 0.128731 0 0.973528 0 0 0.107365 0.125759 0 0.973676 0
61
+ H H13 1 0.89790427 0.48668679 0.87002914 1 0 0.109268 0 0.920192 0 0 0.12724 0 0.97326 0 0 0.128934 0 0.973413 0 0 0.107426 0.125969 0 0.973575 0
62
+ H H14 1 0.33680753 0.46075260 0.20729970 1 0 0.091328 0 0.957861 0 0 0.102921 0 1.02933 0 0 0.104986 0 1.028232 0 0 0.098255 0.101313 0 1.030396 0
63
+ H H15 1 0.66320044 0.53923404 0.79271973 1 0 0.091571 0 0.957595 0 0 0.103127 0 1.029065 0 0 0.10519 0 1.027963 0 0 0.098319 0.101536 0 1.030129 0
64
+ H H16 1 0.37679832 0.63577350 0.95495429 1 0 0.116726 0 0.943312 0 0 0.133765 0 1.00185 0 0 0.136102 0 1.001094 0 0 0.106315 0.132006 0 1.002602 0
65
+ H H17 1 0.62327557 0.36425473 0.04506915 1 0 0.117292 0 0.943176 0 0 0.134284 0 1.00169 0 0 0.136637 0 1.000926 0 0 0.106557 0.132514 0 1.002431 0
66
+ H H18 1 0.24736678 0.80860368 0.03687826 1 0 0.113178 0 0.932546 0 0 0.129381 0 0.98788 0 0 0.131897 0 0.986949 0 0 0.104267 0.12754 0 0.988745 0
67
+ H H19 1 0.75267909 0.19136628 0.96317188 1 0 0.113336 0 0.932451 0 0 0.129481 0 0.987876 0 0 0.132005 0 0.986939 0 0 0.104334 0.127633 0 0.988748 0
68
+ C C20 1 0.10126170 0.72615140 0.54317956 1 0 0.137717 0 3.828749 0 0 0.134952 0 4.068958 0 0 0.138282 0 4.094105 0 0 0.078732 0.132395 0 4.052395 0
69
+ C C21 1 0.89873651 0.27384726 0.45681387 1 0 0.137789 0 3.828525 0 0 0.134992 0 4.068729 0 0 0.138311 0 4.093887 0 0 0.078806 0.132443 0 4.052165 0
70
+ C C22 1 0.11624788 0.76332631 0.68964790 1 0 -0.141663 0 3.743557 0 0 -0.159262 0 3.993732 0 0 -0.161945 0 4.014055 0 0 -0.096972 -0.157645 0 3.980451 0
71
+ C C23 1 0.88375201 0.23666729 0.31034595 1 0 -0.141505 0 3.743496 0 0 -0.159123 0 3.993714 0 0 -0.161791 0 4.014009 0 0 -0.096894 -0.15751 0 3.98043 0
72
+ C C24 1 0.94879769 0.84796540 0.76207149 1 0 -0.075291 0 3.775197 0 0 -0.094283 0 4.036138 0 0 -0.096811 0 4.05934 0 0 -0.102292 -0.092164 0 4.020429 0
73
+ C C25 1 0.05119451 0.15202564 0.23792554 1 0 -0.075204 0 3.775252 0 0 -0.094277 0 4.036247 0 0 -0.096809 0 4.059453 0 0 -0.102271 -0.092151 0 4.02054 0
74
+ C C26 1 0.77052046 0.89446233 0.69083701 1 0 -0.075567 0 3.782323 0 0 -0.093881 0 4.041367 0 0 -0.096706 0 4.065604 0 0 -0.105435 -0.091799 0 4.024566 0
75
+ C C27 1 0.22947948 0.10552862 0.30915269 1 0 -0.075398 0 3.78169 0 0 -0.093733 0 4.040794 0 0 -0.096547 0 4.065005 0 0 -0.10535 -0.091658 0 4.024008 0
76
+ C C28 1 0.75468819 0.85936637 0.54428686 1 0 -0.170692 0 3.791004 0 0 -0.185104 0 4.044585 0 0 -0.187739 0 4.063859 0 0 -0.100076 -0.183179 0 4.031494 0
77
+ C C29 1 0.24530847 0.14063228 0.45570671 1 0 -0.170765 0 3.790967 0 0 -0.185206 0 4.044564 0 0 -0.187844 0 4.063847 0 0 -0.100003 -0.183254 0 4.031482 0
78
+ C C30 1 0.92279291 0.77537138 0.47171028 1 0 0.156627 0 3.822804 0 0 0.147991 0 4.065565 0 0 0.152014 0 4.08846 0 0 0.091889 0.145252 0 4.050137 0
79
+ C C31 1 0.07720392 0.22461811 0.52827320 1 0 0.156645 0 3.823126 0 0 0.148071 0 4.065825 0 0 0.152049 0 4.0887 0 0 0.09179 0.145346 0 4.050403 0
80
+ C C32 1 0.14600227 0.64021576 0.31809485 1 0 0.412116 0 3.671844 0 0 0.383148 0 3.94003 0 0 0.401462 0 3.954255 0 0 0.233895 0.371184 0 3.929692 0
81
+ C C33 1 0.85398036 0.35978398 0.68189761 1 0 0.411878 0 3.672282 0 0 0.382959 0 3.940429 0 0 0.401215 0 3.954653 0 0 0.233885 0.371031 0 3.930097 0
82
+ C C34 1 0.23125428 0.56616033 0.17835113 1 0 -0.18965 0 3.7149 0 0 -0.231297 0 3.959976 0 0 -0.2341 0 3.970312 0 0 -0.152399 -0.22918 0 3.952647 0
83
+ C C35 1 0.76875985 0.43382603 0.82165337 1 0 -0.189752 0 3.715107 0 0 -0.231358 0 3.960073 0 0 -0.234153 0 3.970403 0 0 -0.152293 -0.229298 0 3.952795 0
84
+ C C36 1 0.34568856 0.69650469 0.05990629 1 0 -0.267761 0 3.642013 0 0 -0.305912 0 3.885205 0 0 -0.311687 0 3.892726 0 0 -0.162452 -0.301881 0 3.879864 0
85
+ C C37 1 0.65439571 0.30348461 0.94013611 1 0 -0.268046 0 3.64242 0 0 -0.306307 0 3.885602 0 0 -0.312108 0 3.893096 0 0 -0.162182 -0.302248 0 3.880288 0
86
+ C C38 1 0.55468260 0.74832571 0.10097331 1 0 0.70765 0 3.789149 0 0 0.662136 0 4.092368 0 0 0.694943 0 4.084494 0 0 0.221768 0.639879 0 4.097035 0
87
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+ N N43 1 0.04143706 0.27945351 0.66947104 1 0 -0.387954 0 3.356942 0 0 -0.327167 0 3.585232 0 0 -0.346295 0 3.597095 0 0 -0.374779 -0.314204 0 3.577113 0
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+ O O44 1 0.61247850 0.90522650 0.06984945 1 0 -0.605946 0 2.042192 0 0 -0.554358 0 2.269816 0 0 -0.578865 0 2.256333 0 0 -0.331306 -0.537321 0 2.276946 0
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+ O O45 1 0.38756046 0.09471923 0.93025616 1 0 -0.604187 0 2.045347 0 0 -0.552689 0 2.272928 0 0 -0.577159 0 2.259281 0 0 -0.331127 -0.535687 0 2.280132 0
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qmof_database/relaxed_structures/qmof-2bd5e0f.cif ADDED
@@ -0,0 +1,405 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Co2H30C48N4O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 23.58284762
5
+ _cell_length_b 23.61577153
6
+ _cell_length_c 29.89634631
7
+ _cell_angle_alpha 113.26439877
8
+ _cell_angle_beta 113.23058145
9
+ _cell_angle_gamma 89.99166774
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Co2H30C48N4O9
12
+ _chemical_formula_sum 'Co8 H120 C192 N16 O36'
13
+ _cell_volume 13815.19103434
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
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+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
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+ _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
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+ Co Co0 1 0.64644228 0.12669066 0.16672022 1 1.298142 2.613476 0.661848 0.935801 2.847336 2.469405 2.591
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72
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qmof_database/relaxed_structures/qmof-2cb8e34.cif ADDED
@@ -0,0 +1,195 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_BaH10C12(N2O5)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.89469065
5
+ _cell_length_b 10.89369297
6
+ _cell_length_c 15.63573467
7
+ _cell_angle_alpha 89.99967565
8
+ _cell_angle_beta 89.99981738
9
+ _cell_angle_gamma 90.00017070
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural BaH10C12(N2O5)2
12
+ _chemical_formula_sum 'Ba4 H40 C48 N16 O40'
13
+ _cell_volume 1515.04060084
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
+ Ba Ba0 1 0.39879660 0.97873524 0.54148362 1 0 1.630107 0 1.130698 0 0 1.458865 0 1.544751 0 0 1.500991 0 1.500498 0 0 0.937556 1.427649 0 1.576591 0
49
+ Ba Ba1 1 0.89879337 0.02126291 0.45851677 1 0 1.630145 0 1.1307 0 0 1.458903 0 1.544744 0 0 1.501024 0 1.500494 0 0 0.937557 1.427687 0 1.576584 0
50
+ Ba Ba2 1 0.89879506 0.47873475 0.95851476 1 0 1.630137 0 1.130699 0 0 1.458894 0 1.544749 0 0 1.50102 0 1.500497 0 0 0.937552 1.427673 0 1.576587 0
51
+ Ba Ba3 1 0.39879379 0.52126616 0.04148371 1 0 1.630137 0 1.130737 0 0 1.458895 0 1.544794 0 0 1.501017 0 1.500545 0 0 0.937549 1.427673 0 1.576633 0
52
+ H H4 1 0.76260495 0.96106377 0.82304988 1 0 0.384378 0 0.920143 0 0 0.349073 0 1.006099 0 0 0.3624 0 0.993702 0 0 0.291058 0.339801 0 1.014601 0
53
+ H H5 1 0.26260680 0.03892763 0.17695523 1 0 0.384652 0 0.919889 0 0 0.34931 0 1.005874 0 0 0.362638 0 0.993471 0 0 0.291137 0.340036 0 1.014384 0
54
+ H H6 1 0.26260843 0.46106985 0.67695265 1 0 0.384643 0 0.919888 0 0 0.349297 0 1.005878 0 0 0.362624 0 0.993476 0 0 0.291123 0.340023 0 1.014388 0
55
+ H H7 1 0.76260670 0.53892705 0.32304479 1 0 0.384616 0 0.919878 0 0 0.349271 0 1.005871 0 0 0.3626 0 0.99347 0 0 0.29115 0.339997 0 1.014379 0
56
+ H H8 1 0.11584453 0.77836058 0.45833756 1 0 0.380706 0 0.89323 0 0 0.358678 0 0.963078 0 0 0.367965 0 0.952188 0 0 0.31709 0.352218 0 0.970582 0
57
+ H H9 1 0.61584831 0.22163780 0.54166335 1 0 0.380711 0 0.893253 0 0 0.358687 0 0.963088 0 0 0.367971 0 0.952206 0 0 0.317097 0.352225 0 0.970592 0
58
+ H H10 1 0.61584868 0.27836257 0.04166371 1 0 0.380738 0 0.893211 0 0 0.358706 0 0.963058 0 0 0.367992 0 0.952172 0 0 0.317094 0.352245 0 0.970561 0
59
+ H H11 1 0.11584753 0.72163398 0.95833528 1 0 0.380761 0 0.893281 0 0 0.358742 0 0.963117 0 0 0.368031 0 0.952223 0 0 0.317123 0.352279 0 0.970622 0
60
+ H H12 1 0.07716202 0.66190115 0.74507395 1 0 0.326335 0 0.89147 0 0 0.301476 0 0.960418 0 0 0.311735 0 0.951213 0 0 0.319736 0.294164 0 0.966991 0
61
+ H H13 1 0.57716107 0.33809438 0.25492575 1 0 0.326333 0 0.891496 0 0 0.301439 0 0.960481 0 0 0.311697 0 0.951281 0 0 0.319735 0.294128 0 0.967051 0
62
+ H H14 1 0.57716610 0.16190691 0.75492690 1 0 0.326281 0 0.891524 0 0 0.30143 0 0.960472 0 0 0.311689 0 0.951271 0 0 0.319732 0.294121 0 0.967038 0
63
+ H H15 1 0.07716372 0.83809229 0.24507151 1 0 0.326342 0 0.891442 0 0 0.301459 0 0.96042 0 0 0.311717 0 0.951219 0 0 0.319734 0.294149 0 0.96699 0
64
+ H H16 1 0.23563448 0.67231711 0.60764244 1 0 0.085119 0 0.928063 0 0 0.093936 0 0.993507 0 0 0.095181 0 0.992797 0 0 0.114993 0.093115 0 0.993882 0
65
+ H H17 1 0.73563611 0.32768248 0.39235697 1 0 0.085145 0 0.928017 0 0 0.093967 0 0.993475 0 0 0.095208 0 0.992762 0 0 0.115002 0.093146 0 0.993851 0
66
+ H H18 1 0.73564006 0.17231624 0.89235808 1 0 0.08515 0 0.928013 0 0 0.093961 0 0.993443 0 0 0.095199 0 0.992724 0 0 0.114991 0.093141 0 0.993819 0
67
+ H H19 1 0.23563840 0.82768336 0.10763941 1 0 0.085187 0 0.928009 0 0 0.09398 0 0.99345 0 0 0.09522 0 0.992729 0 0 0.114989 0.093159 0 0.993827 0
68
+ H H20 1 0.08944960 0.61533101 0.54130234 1 0 0.093669 0 0.957304 0 0 0.100561 0 1.021951 0 0 0.103517 0 1.01866 0 0 0.112176 0.098399 0 1.024337 0
69
+ H H21 1 0.58944994 0.38466638 0.45869861 1 0 0.093713 0 0.957278 0 0 0.10061 0 1.021918 0 0 0.103565 0 1.018625 0 0 0.112196 0.098449 0 1.024304 0
70
+ H H22 1 0.58945144 0.11533144 0.95869931 1 0 0.093729 0 0.957311 0 0 0.100604 0 1.021931 0 0 0.10355 0 1.018645 0 0 0.112194 0.098444 0 1.02432 0
71
+ H H23 1 0.08945148 0.88466596 0.04129781 1 0 0.093702 0 0.957377 0 0 0.100626 0 1.021919 0 0 0.103562 0 1.018643 0 0 0.112217 0.098471 0 1.024301 0
72
+ H H24 1 0.38813622 0.69486793 0.38988594 1 0 0.401689 0 0.905881 0 0 0.367419 0 0.987733 0 0 0.381529 0 0.970591 0 0 0.300276 0.35762 0 0.996968 0
73
+ H H25 1 0.88814217 0.30513204 0.61011191 1 0 0.401647 0 0.905853 0 0 0.367385 0 0.987691 0 0 0.381494 0 0.970616 0 0 0.300262 0.357585 0 0.996924 0
74
+ H H26 1 0.88814223 0.19487211 0.11011451 1 0 0.401744 0 0.905727 0 0 0.367451 0 0.987621 0 0 0.381561 0 0.970534 0 0 0.300271 0.357652 0 0.996856 0
75
+ H H27 1 0.38814290 0.80513061 0.88988589 1 0 0.401574 0 0.905966 0 0 0.367371 0 0.9877 0 0 0.38148 0 0.970637 0 0 0.300257 0.357571 0 0.996932 0
76
+ H H28 1 0.46068432 0.99548090 0.06319133 1 0 0.343433 0 0.922077 0 0 0.323447 0 0.991942 0 0 0.332164 0 0.981581 0 0 0.295765 0.317244 0 0.999321 0
77
+ H H29 1 0.96068961 0.00452016 0.93680511 1 0 0.343434 0 0.922046 0 0 0.323446 0 0.991924 0 0 0.332165 0 0.981558 0 0 0.295785 0.317244 0 0.999303 0
78
+ H H30 1 0.96068740 0.49548059 0.43680781 1 0 0.343468 0 0.922025 0 0 0.323482 0 0.991899 0 0 0.332199 0 0.981536 0 0 0.295785 0.317279 0 0.999276 0
79
+ H H31 1 0.46068991 0.50452047 0.56319310 1 0 0.343478 0 0.922009 0 0 0.323497 0 0.991865 0 0 0.332214 0 0.981505 0 0 0.295812 0.317296 0 0.999243 0
80
+ H H32 1 0.69853912 0.94883697 0.24106260 1 0 0.323085 0 0.925802 0 0 0.298149 0 0.994961 0 0 0.308816 0 0.986014 0 0 0.310796 0.290398 0 1.00152 0
81
+ H H33 1 0.19854339 0.05116712 0.75893432 1 0 0.323119 0 0.925785 0 0 0.298188 0 0.99493 0 0 0.308852 0 0.985991 0 0 0.310812 0.290439 0 1.001488 0
82
+ H H34 1 0.19854438 0.44883412 0.25893976 1 0 0.323116 0 0.925711 0 0 0.298181 0 0.994882 0 0 0.308853 0 0.985932 0 0 0.310786 0.290429 0 1.00144 0
83
+ H H35 1 0.69854375 0.55116721 0.74106227 1 0 0.323129 0 0.92571 0 0 0.298212 0 0.994851 0 0 0.308881 0 0.985897 0 0 0.310799 0.290458 0 1.001417 0
84
+ H H36 1 0.67781363 0.81293810 0.02154330 1 0 0.096059 0 0.919366 0 0 0.103268 0 0.987931 0 0 0.105043 0 0.986089 0 0 0.118785 0.102071 0 0.989119 0
85
+ H H37 1 0.17781606 0.18706594 0.97845493 1 0 0.096063 0 0.91937 0 0 0.103252 0 0.987942 0 0 0.105028 0 0.986101 0 0 0.118793 0.102055 0 0.989129 0
86
+ H H38 1 0.17781093 0.31293439 0.47845963 1 0 0.096099 0 0.919384 0 0 0.103279 0 0.987962 0 0 0.105058 0 0.986117 0 0 0.118786 0.102081 0 0.98915 0
87
+ H H39 1 0.67781651 0.68706506 0.52154180 1 0 0.096041 0 0.919435 0 0 0.103233 0 0.987995 0 0 0.105009 0 0.986153 0 0 0.118772 0.102033 0 0.989183 0
88
+ H H40 1 0.73702207 0.94724502 0.07771687 1 0 0.080548 0 0.940656 0 0 0.088509 0 1.00627 0 0 0.091071 0 1.00336 0 0 0.101934 0.086561 0 1.00848 0
89
+ H H41 1 0.23702433 0.05275917 0.92228253 1 0 0.08054 0 0.940617 0 0 0.088496 0 1.006218 0 0 0.091061 0 1.003305 0 0 0.101952 0.086548 0 1.008427 0
90
+ H H42 1 0.23702418 0.44723809 0.42228479 1 0 0.080552 0 0.940693 0 0 0.088511 0 1.006284 0 0 0.091075 0 1.003375 0 0 0.101936 0.086562 0 1.008494 0
91
+ H H43 1 0.73702334 0.55275967 0.57771654 1 0 0.080593 0 0.9406 0 0 0.088545 0 1.006193 0 0 0.091109 0 1.003281 0 0 0.101967 0.086595 0 1.008401 0
92
+ C C44 1 0.74398191 0.97980268 0.68235037 1 0 0.649408 0 3.917199 0 0 0.59435 0 4.227118 0 0 0.628294 0 4.217665 0 0 0.225573 0.571229 0 4.233038 0
93
+ C C45 1 0.24398066 0.02019509 0.31765606 1 0 0.649633 0 3.917284 0 0 0.594493 0 4.227266 0 0 0.628439 0 4.217816 0 0 0.225693 0.571372 0 4.233185 0
94
+ C C46 1 0.24398572 0.47980579 0.81765469 1 0 0.649609 0 3.917071 0 0 0.594489 0 4.227042 0 0 0.628434 0 4.21759 0 0 0.225707 0.571365 0 4.232957 0
95
+ C C47 1 0.74398022 0.52019383 0.18234342 1 0 0.649563 0 3.917362 0 0 0.59452 0 4.227216 0 0 0.628467 0 4.217764 0 0 0.225695 0.571393 0 4.233132 0
96
+ C C48 1 0.85973505 0.88151384 0.68368841 1 0 0.006012 0 3.771865 0 0 -0.001569 0 4.042213 0 0 -0.002165 0 4.062181 0 0 0.087795 -0.001504 0 4.029273 0
97
+ C C49 1 0.35973529 0.11848147 0.31631460 1 0 0.005951 0 3.771917 0 0 -0.001659 0 4.042286 0 0 -0.002257 0 4.062257 0 0 0.087746 -0.001589 0 4.029341 0
98
+ C C50 1 0.35973775 0.38151787 0.81631618 1 0 0.005972 0 3.771957 0 0 -0.00168 0 4.04235 0 0 -0.002277 0 4.062319 0 0 0.087749 -0.001601 0 4.02939 0
99
+ C C51 1 0.85973371 0.61848294 0.18368300 1 0 0.005985 0 3.772034 0 0 -0.001693 0 4.042399 0 0 -0.002292 0 4.06237 0 0 0.087789 -0.001615 0 4.029441 0
100
+ C C52 1 0.91500591 0.81091773 0.75185543 1 0 -0.019803 0 3.730531 0 0 -0.038092 0 4.0006 0 0 -0.0417 0 4.020479 0 0 0.078219 -0.035524 0 3.986945 0
101
+ C C53 1 0.41500453 0.18907679 0.24814685 1 0 -0.019825 0 3.730503 0 0 -0.038049 0 4.000548 0 0 -0.041657 0 4.020426 0 0 0.078268 -0.035482 0 3.986897 0
102
+ C C54 1 0.41500898 0.31092324 0.74814806 1 0 -0.019791 0 3.730619 0 0 -0.037943 0 4.000631 0 0 -0.04155 0 4.020509 0 0 0.078298 -0.03538 0 3.986975 0
103
+ C C55 1 0.91500708 0.68907587 0.25185102 1 0 -0.019764 0 3.730683 0 0 -0.037917 0 4.000666 0 0 -0.041523 0 4.020545 0 0 0.078272 -0.035354 0 3.98701 0
104
+ C C56 1 0.89133198 0.81359502 0.84429050 1 0 0.642224 0 3.88362 0 0 0.588938 0 4.191721 0 0 0.62351 0 4.18061 0 0 0.23373 0.565704 0 4.198224 0
105
+ C C57 1 0.39133448 0.18640128 0.15571054 1 0 0.642362 0 3.883388 0 0 0.588963 0 4.191641 0 0 0.623538 0 4.180523 0 0 0.233741 0.565729 0 4.19815 0
106
+ C C58 1 0.39133782 0.31360128 0.65571302 1 0 0.64225 0 3.883582 0 0 0.588801 0 4.191895 0 0 0.623374 0 4.180781 0 0 0.233669 0.565567 0 4.198402 0
107
+ C C59 1 0.89133427 0.68639869 0.34428674 1 0 0.642146 0 3.883616 0 0 0.588728 0 4.191881 0 0 0.623301 0 4.180769 0 0 0.233688 0.565493 0 4.198388 0
108
+ C C60 1 0.02406341 0.75667933 0.63050676 1 0 0.374925 0 3.652986 0 0 0.346352 0 3.927497 0 0 0.36076 0 3.940086 0 0 0.242059 0.336604 0 3.918953 0
109
+ C C61 1 0.52406486 0.24331607 0.36949367 1 0 0.375082 0 3.65276 0 0 0.346449 0 3.927358 0 0 0.360852 0 3.939948 0 0 0.242106 0.336702 0 3.918816 0
110
+ C C62 1 0.52406799 0.25668324 0.86949574 1 0 0.375057 0 3.652862 0 0 0.346434 0 3.927406 0 0 0.360836 0 3.939991 0 0 0.242141 0.336688 0 3.918865 0
111
+ C C63 1 0.02406590 0.74331584 0.13050406 1 0 0.3751 0 3.652806 0 0 0.346487 0 3.927341 0 0 0.36089 0 3.939928 0 0 0.242163 0.336739 0 3.918798 0
112
+ C C64 1 0.13535459 0.69916386 0.57112037 1 0 0.034252 0 3.660493 0 0 -0.016808 0 3.916562 0 0 -0.011632 0 3.918737 0 0 -0.055901 -0.020214 0 3.915022 0
113
+ C C65 1 0.63535478 0.30083365 0.42887922 1 0 0.034174 0 3.660477 0 0 -0.016914 0 3.91663 0 0 -0.011723 0 3.918781 0 0 -0.055889 -0.020321 0 3.915089 0
114
+ C C66 1 0.63535883 0.19916453 0.92888087 1 0 0.034005 0 3.660624 0 0 -0.01695 0 3.916535 0 0 -0.011743 0 3.918674 0 0 -0.055943 -0.020366 0 3.915009 0
115
+ C C67 1 0.13535841 0.80083390 0.07111680 1 0 0.033962 0 3.66083 0 0 -0.016982 0 3.916705 0 0 -0.011772 0 3.918864 0 0 -0.055935 -0.020393 0 3.915161 0
116
+ C C68 1 0.36954330 0.62239067 0.27116127 1 0 0.653813 0 3.865168 0 0 0.598486 0 4.171568 0 0 0.633362 0 4.160373 0 0 0.232462 0.574571 0 4.178843 0
117
+ C C69 1 0.86953874 0.37760649 0.72883790 1 0 0.65398 0 3.865222 0 0 0.598586 0 4.17169 0 0 0.633473 0 4.160495 0 0 0.232503 0.574669 0 4.178965 0
118
+ C C70 1 0.86953854 0.12239848 0.22884079 1 0 0.653626 0 3.865682 0 0 0.59833 0 4.172028 0 0 0.633201 0 4.160835 0 0 0.232362 0.574414 0 4.179305 0
119
+ C C71 1 0.36953900 0.87760511 0.77115902 1 0 0.653832 0 3.865376 0 0 0.598491 0 4.171799 0 0 0.63336 0 4.160599 0 0 0.232442 0.574577 0 4.179074 0
120
+ C C72 1 0.46925136 0.72063033 0.24038852 1 0 -0.014123 0 3.811069 0 0 -0.019667 0 4.079409 0 0 -0.021937 0 4.099199 0 0 0.080962 -0.017975 0 4.065729 0
121
+ C C73 1 0.96925526 0.27936983 0.75961046 1 0 -0.014281 0 3.811117 0 0 -0.019735 0 4.079387 0 0 -0.022045 0 4.099229 0 0 0.080936 -0.018042 0 4.065704 0
122
+ C C74 1 0.96924755 0.22063330 0.25961488 1 0 -0.014086 0 3.811058 0 0 -0.019663 0 4.079464 0 0 -0.021923 0 4.099247 0 0 0.081006 -0.01797 0 4.065783 0
123
+ C C75 1 0.46925120 0.77937146 0.74038602 1 0 -0.014149 0 3.810963 0 0 -0.019692 0 4.079327 0 0 -0.021942 0 4.099094 0 0 0.080971 -0.018001 0 4.065647 0
124
+ C C76 1 0.54723837 0.81058596 0.28623646 1 0 0.002088 0 3.716531 0 0 -0.01421 0 3.981266 0 0 -0.016025 0 4.000745 0 0 0.086035 -0.012959 0 3.96788 0
125
+ C C77 1 0.04724227 0.18941501 0.71376074 1 0 0.002105 0 3.716644 0 0 -0.014247 0 3.981387 0 0 -0.016048 0 4.000873 0 0 0.08602 -0.012995 0 3.968 0
126
+ C C78 1 0.04723939 0.31058808 0.21376481 1 0 0.002206 0 3.716406 0 0 -0.014159 0 3.981246 0 0 -0.015978 0 4.000725 0 0 0.086068 -0.012906 0 3.967858 0
127
+ C C79 1 0.54724126 0.68941656 0.78623623 1 0 0.002126 0 3.716462 0 0 -0.014209 0 3.981272 0 0 -0.016029 0 4.000747 0 0 0.086019 -0.012955 0 3.967882 0
128
+ C C80 1 0.55272009 0.83932516 0.37826661 1 0 0.633964 0 3.948133 0 0 0.58432 0 4.243199 0 0 0.618282 0 4.234529 0 0 0.22016 0.561273 0 4.248347 0
129
+ C C81 1 0.05272328 0.16067582 0.62173185 1 0 0.633906 0 3.94832 0 0 0.58428 0 4.243364 0 0 0.618243 0 4.234691 0 0 0.220112 0.561231 0 4.248513 0
130
+ C C82 1 0.05272274 0.33932986 0.12173581 1 0 0.633809 0 3.948342 0 0 0.584251 0 4.243316 0 0 0.618213 0 4.234645 0 0 0.220055 0.5612 0 4.248465 0
131
+ C C83 1 0.55272175 0.66067571 0.87826457 1 0 0.633846 0 3.948187 0 0 0.584266 0 4.243193 0 0 0.618228 0 4.234523 0 0 0.220092 0.561215 0 4.248339 0
132
+ C C84 1 0.58902214 0.83039162 0.14721381 1 0 0.347331 0 3.682734 0 0 0.319255 0 3.96587 0 0 0.332675 0 3.979151 0 0 0.225992 0.310371 0 3.957026 0
133
+ C C85 1 0.08902521 0.16961129 0.85278650 1 0 0.347475 0 3.682627 0 0 0.319403 0 3.965716 0 0 0.332829 0 3.978993 0 0 0.226003 0.310515 0 3.956874 0
134
+ C C86 1 0.08902351 0.33038801 0.35278858 1 0 0.347358 0 3.682674 0 0 0.319404 0 3.965655 0 0 0.33283 0 3.978934 0 0 0.225966 0.310517 0 3.956813 0
135
+ C C87 1 0.58902384 0.66961398 0.64721302 1 0 0.347542 0 3.682544 0 0 0.319434 0 3.965712 0 0 0.332857 0 3.978995 0 0 0.226008 0.310546 0 3.956867 0
136
+ C C88 1 0.64123002 0.88586723 0.06512285 1 0 0.030259 0 3.669098 0 0 -0.030112 0 3.946832 0 0 -0.02393 0 3.947297 0 0 -0.067464 -0.034335 0 3.946403 0
137
+ C C89 1 0.14123467 0.11413763 0.93487481 1 0 0.030338 0 3.668989 0 0 -0.029964 0 3.946636 0 0 -0.023792 0 3.947111 0 0 -0.067415 -0.034181 0 3.946198 0
138
+ C C90 1 0.14122981 0.38586296 0.43487730 1 0 0.030192 0 3.66924 0 0 -0.030132 0 3.946876 0 0 -0.023962 0 3.947348 0 0 -0.067439 -0.034346 0 3.946436 0
139
+ C C91 1 0.64123151 0.61413732 0.56512356 1 0 0.030227 0 3.669093 0 0 -0.030042 0 3.946719 0 0 -0.023867 0 3.947188 0 0 -0.06742 -0.034253 0 3.946273 0
140
+ N N92 1 0.92801975 0.84585873 0.60913164 1 0 -0.453936 0 3.051996 0 0 -0.417266 0 3.324852 0 0 -0.432526 0 3.339627 0 0 -0.346983 -0.407186 0 3.315256 0
141
+ N N93 1 0.42801970 0.15413858 0.39087061 1 0 -0.453891 0 3.051869 0 0 -0.417209 0 3.324747 0 0 -0.43247 0 3.339523 0 0 -0.346964 -0.407132 0 3.315153 0
142
+ N N94 1 0.42802428 0.34586124 0.89087168 1 0 -0.453897 0 3.05194 0 0 -0.417228 0 3.324842 0 0 -0.432488 0 3.33962 0 0 -0.346975 -0.407152 0 3.315241 0
143
+ N N95 1 0.92801967 0.65414066 0.10912801 1 0 -0.453851 0 3.051907 0 0 -0.417184 0 3.324806 0 0 -0.432443 0 3.339584 0 0 -0.346974 -0.407109 0 3.315205 0
144
+ N N96 1 0.01701286 0.73158648 0.71541808 1 0 -0.317709 0 3.376343 0 0 -0.261165 0 3.611756 0 0 -0.276839 0 3.6246 0 0 -0.357171 -0.250166 0 3.602931 0
145
+ N N97 1 0.51701149 0.26840799 0.28458237 1 0 -0.317742 0 3.376273 0 0 -0.261136 0 3.611663 0 0 -0.276809 0 3.624512 0 0 -0.357178 -0.250137 0 3.602839 0
146
+ N N98 1 0.51701791 0.23159107 0.78458389 1 0 -0.317713 0 3.376421 0 0 -0.261168 0 3.611791 0 0 -0.276843 0 3.624641 0 0 -0.357212 -0.25017 0 3.602964 0
147
+ N N99 1 0.01701432 0.76840707 0.21541528 1 0 -0.317758 0 3.376404 0 0 -0.261226 0 3.611809 0 0 -0.276899 0 3.624659 0 0 -0.357221 -0.250229 0 3.602985 0
148
+ N N100 1 0.49693443 0.73354277 0.15448653 1 0 -0.451418 0 3.043023 0 0 -0.414551 0 3.317423 0 0 -0.429089 0 3.33252 0 0 -0.350639 -0.405028 0 3.307363 0
149
+ N N101 1 0.99694006 0.26646021 0.84551176 1 0 -0.451367 0 3.043034 0 0 -0.414525 0 3.317395 0 0 -0.429054 0 3.332504 0 0 -0.350598 -0.405002 0 3.307336 0
150
+ N N102 1 0.99693464 0.23354228 0.34551613 1 0 -0.451372 0 3.043034 0 0 -0.414524 0 3.317405 0 0 -0.429068 0 3.332501 0 0 -0.350633 -0.405004 0 3.307348 0
151
+ N N103 1 0.49693647 0.76645978 0.65448408 1 0 -0.451479 0 3.042951 0 0 -0.414593 0 3.317381 0 0 -0.429141 0 3.332475 0 0 -0.350662 -0.405071 0 3.307323 0
152
+ N N104 1 0.62155603 0.87820249 0.22564684 1 0 -0.33127 0 3.38117 0 0 -0.275621 0 3.619609 0 0 -0.292827 0 3.635393 0 0 -0.357995 -0.263936 0 3.60918 0
153
+ N N105 1 0.12156160 0.12180050 0.77435213 1 0 -0.33142 0 3.381128 0 0 -0.275743 0 3.619542 0 0 -0.29295 0 3.635317 0 0 -0.357992 -0.264061 0 3.609122 0
154
+ N N106 1 0.12155671 0.37820135 0.27435466 1 0 -0.331376 0 3.380882 0 0 -0.275793 0 3.619368 0 0 -0.293005 0 3.635149 0 0 -0.358008 -0.264108 0 3.608945 0
155
+ N N107 1 0.62155979 0.62180255 0.72564624 1 0 -0.331361 0 3.38097 0 0 -0.275738 0 3.619461 0 0 -0.292945 0 3.635245 0 0 -0.357959 -0.264055 0 3.609035 0
156
+ O O108 1 0.69575271 0.01618112 0.61100548 1 0 -0.675012 0 1.995998 0 0 -0.619644 0 2.249968 0 0 -0.643682 0 2.239811 0 0 -0.345323 -0.602695 0 2.256471 0
157
+ O O109 1 0.19574332 0.98381929 0.38899976 1 0 -0.675046 0 1.996009 0 0 -0.619695 0 2.250046 0 0 -0.643735 0 2.239891 0 0 -0.345324 -0.602745 0 2.256547 0
158
+ O O110 1 0.19575232 0.51618153 0.88899893 1 0 -0.675041 0 1.995934 0 0 -0.619691 0 2.249965 0 0 -0.64373 0 2.239812 0 0 -0.34533 -0.602742 0 2.256465 0
159
+ O O111 1 0.69574371 0.48381980 0.11099863 1 0 -0.675038 0 1.996058 0 0 -0.619721 0 2.250054 0 0 -0.643762 0 2.239898 0 0 -0.345317 -0.602771 0 2.256554 0
160
+ O O112 1 0.69916335 0.02304414 0.75513876 1 0 -0.609547 0 2.017935 0 0 -0.553371 0 2.246132 0 0 -0.579368 0 2.237379 0 0 -0.304943 -0.535578 0 2.251945 0
161
+ O O113 1 0.19916485 0.97694710 0.24486967 1 0 -0.609922 0 2.018157 0 0 -0.553531 0 2.246203 0 0 -0.579527 0 2.237447 0 0 -0.305086 -0.535737 0 2.252019 0
162
+ O O114 1 0.19916713 0.52305032 0.74486689 1 0 -0.609901 0 2.018094 0 0 -0.553517 0 2.246122 0 0 -0.579515 0 2.237367 0 0 -0.305071 -0.535723 0 2.251939 0
163
+ O O115 1 0.69916444 0.47694827 0.25513002 1 0 -0.609855 0 2.018228 0 0 -0.553483 0 2.246217 0 0 -0.57948 0 2.237463 0 0 -0.305079 -0.535688 0 2.252032 0
164
+ O O116 1 0.81258059 0.90701216 0.87496052 1 0 -0.549401 0 2.094953 0 0 -0.488788 0 2.312699 0 0 -0.512126 0 2.299346 0 0 -0.309545 -0.472629 0 2.321245 0
165
+ O O117 1 0.31258068 0.09298028 0.12504450 1 0 -0.549631 0 2.09473 0 0 -0.489006 0 2.312576 0 0 -0.512348 0 2.299221 0 0 -0.309609 -0.472846 0 2.321128 0
166
+ O O118 1 0.31258323 0.40701867 0.62504278 1 0 -0.549607 0 2.094835 0 0 -0.488971 0 2.312698 0 0 -0.51231 0 2.299342 0 0 -0.309595 -0.472812 0 2.321248 0
167
+ O O119 1 0.81258141 0.59297928 0.37495457 1 0 -0.549507 0 2.094778 0 0 -0.48888 0 2.312624 0 0 -0.512222 0 2.299275 0 0 -0.309571 -0.472721 0 2.321171 0
168
+ O O120 1 0.94670182 0.73396350 0.89203956 1 0 -0.605894 0 1.986011 0 0 -0.558259 0 2.225984 0 0 -0.578574 0 2.213488 0 0 -0.301735 -0.544109 0 2.234122 0
169
+ O O121 1 0.44669587 0.26603294 0.10795946 1 0 -0.605985 0 1.98599 0 0 -0.558306 0 2.226024 0 0 -0.57862 0 2.213528 0 0 -0.301764 -0.544157 0 2.234165 0
170
+ O O122 1 0.44670342 0.23397015 0.60796225 1 0 -0.605915 0 1.98594 0 0 -0.558218 0 2.225978 0 0 -0.57853 0 2.213484 0 0 -0.301737 -0.54407 0 2.234118 0
171
+ O O123 1 0.94669652 0.76603088 0.39203805 1 0 -0.605977 0 1.986033 0 0 -0.558291 0 2.226062 0 0 -0.578603 0 2.213566 0 0 -0.30182 -0.544143 0 2.234202 0
172
+ O O124 1 0.18155439 0.78632470 0.50858776 1 0 -0.559174 0 2.131076 0 0 -0.504611 0 2.362802 0 0 -0.52128 0 2.352394 0 0 -0.410838 -0.492398 0 2.369554 0
173
+ O O125 1 0.68155730 0.21367384 0.49141239 1 0 -0.559259 0 2.131166 0 0 -0.504665 0 2.362878 0 0 -0.521337 0 2.352465 0 0 -0.410898 -0.492453 0 2.369634 0
174
+ O O126 1 0.68156278 0.28632394 0.99141497 1 0 -0.559135 0 2.131076 0 0 -0.50461 0 2.3628 0 0 -0.521285 0 2.352383 0 0 -0.410839 -0.492395 0 2.369557 0
175
+ O O127 1 0.18156127 0.71367552 0.00858453 1 0 -0.559167 0 2.131335 0 0 -0.504691 0 2.363061 0 0 -0.521369 0 2.352652 0 0 -0.410909 -0.492476 0 2.369812 0
176
+ O O128 1 0.32459626 0.54280900 0.21875842 1 0 -0.608115 0 2.020682 0 0 -0.556108 0 2.259404 0 0 -0.579368 0 2.249432 0 0 -0.319196 -0.539553 0 2.266378 0
177
+ O O129 1 0.82458608 0.45718438 0.78124146 1 0 -0.608191 0 2.020837 0 0 -0.556184 0 2.2596 0 0 -0.579441 0 2.24962 0 0 -0.319232 -0.539629 0 2.266575 0
178
+ O O130 1 0.82458222 0.04281913 0.28124402 1 0 -0.608013 0 2.020884 0 0 -0.556042 0 2.259605 0 0 -0.579297 0 2.249635 0 0 -0.319141 -0.539485 0 2.26658 0
179
+ O O131 1 0.32458326 0.95718251 0.71875586 1 0 -0.6081 0 2.020873 0 0 -0.556127 0 2.259633 0 0 -0.579383 0 2.24966 0 0 -0.31919 -0.539573 0 2.266609 0
180
+ O O132 1 0.32792162 0.62102345 0.35074119 1 0 -0.538993 0 2.061812 0 0 -0.485148 0 2.279579 0 0 -0.508171 0 2.263978 0 0 -0.306942 -0.469463 0 2.288676 0
181
+ O O133 1 0.82792088 0.37897545 0.64925805 1 0 -0.538993 0 2.06183 0 0 -0.485144 0 2.279634 0 0 -0.508168 0 2.264067 0 0 -0.306938 -0.469459 0 2.288729 0
182
+ O O134 1 0.82791730 0.12103099 0.14926094 1 0 -0.539008 0 2.061842 0 0 -0.485112 0 2.279556 0 0 -0.508136 0 2.26399 0 0 -0.306931 -0.469427 0 2.288652 0
183
+ O O135 1 0.32791395 0.87897342 0.85073830 1 0 -0.538965 0 2.061755 0 0 -0.485124 0 2.279455 0 0 -0.508149 0 2.263904 0 0 -0.306945 -0.469439 0 2.288548 0
184
+ O O136 1 0.46394553 0.77857226 0.42788648 1 0 -0.608223 0 2.13385 0 0 -0.547911 0 2.368123 0 0 -0.574265 0 2.357807 0 0 -0.324325 -0.529707 0 2.373641 0
185
+ O O137 1 0.96395364 0.22143248 0.57211187 1 0 -0.608225 0 2.133753 0 0 -0.547917 0 2.368012 0 0 -0.574267 0 2.357719 0 0 -0.324329 -0.529713 0 2.373532 0
186
+ O O138 1 0.96395626 0.27857033 0.07211351 1 0 -0.608252 0 2.13379 0 0 -0.547956 0 2.368048 0 0 -0.574306 0 2.357748 0 0 -0.324259 -0.529752 0 2.373569 0
187
+ O O139 1 0.46395416 0.72143441 0.92788676 1 0 -0.608112 0 2.133861 0 0 -0.547854 0 2.368065 0 0 -0.574203 0 2.357779 0 0 -0.324262 -0.529649 0 2.373583 0
188
+ O O140 1 0.63576408 0.92372168 0.40649657 1 0 -0.680467 0 2.01879 0 0 -0.622109 0 2.269484 0 0 -0.646567 0 2.260233 0 0 -0.375862 -0.604964 0 2.275582 0
189
+ O O141 1 0.13576712 0.07627858 0.59350238 1 0 -0.680369 0 2.018848 0 0 -0.622045 0 2.269591 0 0 -0.646503 0 2.260339 0 0 -0.375818 -0.6049 0 2.275689 0
190
+ O O142 1 0.13576240 0.42373121 0.09350728 1 0 -0.680343 0 2.018914 0 0 -0.622025 0 2.269589 0 0 -0.646482 0 2.260341 0 0 -0.375838 -0.604878 0 2.275684 0
191
+ O O143 1 0.63576431 0.57627732 0.90649487 1 0 -0.680431 0 2.01881 0 0 -0.622081 0 2.269451 0 0 -0.646539 0 2.260201 0 0 -0.375858 -0.604935 0 2.275547 0
192
+ O O144 1 0.52196585 0.94975469 0.02195633 1 0 -0.496279 0 2.043987 0 0 -0.450064 0 2.260405 0 0 -0.465219 0 2.249771 0 0 -0.398288 -0.439054 0 2.267438 0
193
+ O O145 1 0.02196554 0.05025172 0.97804091 1 0 -0.496363 0 2.043915 0 0 -0.450205 0 2.260355 0 0 -0.46535 0 2.249703 0 0 -0.3984 -0.4392 0 2.26739 0
194
+ O O146 1 0.02196877 0.44975373 0.47804315 1 0 -0.496315 0 2.043963 0 0 -0.45013 0 2.260381 0 0 -0.465285 0 2.249754 0 0 -0.398328 -0.439122 0 2.267411 0
195
+ O O147 1 0.52196711 0.55024993 0.52195729 1 0 -0.496387 0 2.043974 0 0 -0.450212 0 2.260388 0 0 -0.46536 0 2.249742 0 0 -0.398403 -0.439207 0 2.267417 0
qmof_database/relaxed_structures/qmof-2e54ffc.cif ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH11C15(N3O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.77604593
5
+ _cell_length_b 8.90051345
6
+ _cell_length_c 10.78447488
7
+ _cell_angle_alpha 104.58039337
8
+ _cell_angle_beta 93.80006667
9
+ _cell_angle_gamma 99.01490849
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH11C15(N3O)2
12
+ _chemical_formula_sum 'Ag2 H22 C30 N12 O4'
13
+ _cell_volume 709.06429158
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ag Ag0 1 0.41699564 0.15111477 0.28009840 1 0 0.487353 0 1.457578 0 0 0.330119 0 1.904979 0 0 0.360891 0 1.860145 0 0 0.456857 0.308068 0 1.93561 0
49
+ Ag Ag1 1 0.58300251 0.84888288 0.71990503 1 0 0.487293 0 1.457602 0 0 0.330057 0 1.904994 0 0 0.360829 0 1.860156 0 0 0.456848 0.308002 0 1.935631 0
50
+ H H2 1 0.69706406 0.04497128 0.06270296 1 0 0.138498 0 0.971053 0 0 0.145532 0 1.033764 0 0 0.149761 0 1.029334 0 0 0.14774 0.1422 0 1.037484 0
51
+ H H3 1 0.30293369 0.95503112 0.93729312 1 0 0.138502 0 0.971083 0 0 0.145566 0 1.033752 0 0 0.149798 0 1.029324 0 0 0.147756 0.142235 0 1.037471 0
52
+ H H4 1 0.03430982 0.34674676 0.96489940 1 0 0.118223 0 0.932158 0 0 0.12351 0 1.008206 0 0 0.126339 0 1.005703 0 0 0.120813 0.121671 0 1.009781 0
53
+ H H5 1 0.96568745 0.65325327 0.03509616 1 0 0.118147 0 0.932197 0 0 0.123436 0 1.008239 0 0 0.126265 0 1.005733 0 0 0.120788 0.121598 0 1.009815 0
54
+ H H6 1 0.92828309 0.14528010 0.91041487 1 0 0.123161 0 0.926898 0 0 0.135054 0 0.991164 0 0 0.137034 0 0.990429 0 0 0.122874 0.133494 0 0.991854 0
55
+ H H7 1 0.07171521 0.85471875 0.08958048 1 0 0.123182 0 0.92691 0 0 0.135052 0 0.991197 0 0 0.137034 0 0.99046 0 0 0.122878 0.133492 0 0.991887 0
56
+ H H8 1 0.49574060 0.79177461 0.09794041 1 0 0.085393 0 0.970388 0 0 0.093966 0 1.036107 0 0 0.096916 0 1.033177 0 0 0.110848 0.091572 0 1.038829 0
57
+ H H9 1 0.50425931 0.20822538 0.90206174 1 0 0.085385 0 0.970447 0 0 0.093957 0 1.036172 0 0 0.096909 0 1.033242 0 0 0.110835 0.091564 0 1.038888 0
58
+ H H10 1 0.41890261 0.50653409 0.09318527 1 0 0.107755 0 0.946992 0 0 0.118343 0 1.005368 0 0 0.12124 0 1.005106 0 0 0.107541 0.116673 0 1.004923 0
59
+ H H11 1 0.58108930 0.49346477 0.90681445 1 0 0.107749 0 0.947018 0 0 0.118335 0 1.005407 0 0 0.121233 0 1.005142 0 0 0.107518 0.116653 0 1.004974 0
60
+ H H12 1 0.26508738 0.43371059 0.27209877 1 0 0.098371 0 0.969824 0 0 0.106136 0 1.039694 0 0 0.110165 0 1.035429 0 0 0.101528 0.102984 0 1.042695 0
61
+ H H13 1 0.73490816 0.56628707 0.72790178 1 0 0.098415 0 0.969789 0 0 0.106166 0 1.039669 0 0 0.110196 0 1.035402 0 0 0.10154 0.103014 0 1.042669 0
62
+ H H14 1 0.13566828 0.51858943 0.47559468 1 0 0.095231 0 0.965491 0 0 0.108781 0 1.025162 0 0 0.110684 0 1.025681 0 0 0.103226 0.106911 0 1.02612 0
63
+ H H15 1 0.86433107 0.48141411 0.52440820 1 0 0.095221 0 0.965452 0 0 0.108733 0 1.025198 0 0 0.110633 0 1.02572 0 0 0.103186 0.106895 0 1.026109 0
64
+ H H16 1 0.05418325 0.73446873 0.64705132 1 0 0.107913 0 0.955731 0 0 0.116691 0 1.018863 0 0 0.11973 0 1.017793 0 0 0.104769 0.114414 0 1.019994 0
65
+ H H17 1 0.94581713 0.26553364 0.35295042 1 0 0.107888 0 0.955757 0 0 0.11668 0 1.018863 0 0 0.119716 0 1.017798 0 0 0.104762 0.114377 0 1.020032 0
66
+ H H18 1 0.06806467 0.01378100 0.74553333 1 0 0.109593 0 0.956174 0 0 0.119375 0 1.019799 0 0 0.122621 0 1.017292 0 0 0.107257 0.116815 0 1.021864 0
67
+ H H19 1 0.93193732 0.98621663 0.25446749 1 0 0.109638 0 0.956124 0 0 0.11942 0 1.01975 0 0 0.122665 0 1.017244 0 0 0.107288 0.116861 0 1.021815 0
68
+ H H20 1 0.16513816 0.29725069 0.73987007 1 0 0.104623 0 0.972846 0 0 0.110906 0 1.040383 0 0 0.113803 0 1.039539 0 0 0.106678 0.108291 0 1.042017 0
69
+ H H21 1 0.83486669 0.70274809 0.26013482 1 0 0.104624 0 0.9728 0 0 0.110914 0 1.04035 0 0 0.113811 0 1.039505 0 0 0.106691 0.108299 0 1.041983 0
70
+ H H22 1 0.31728873 0.34913877 0.55622417 1 0 0.066925 0 0.943004 0 0 0.07555 0 1.012059 0 0 0.077993 0 1.009234 0 0 0.111471 0.073416 0 1.015145 0
71
+ H H23 1 0.68271532 0.65086238 0.44378211 1 0 0.066949 0 0.942995 0 0 0.075584 0 1.012019 0 0 0.078027 0 1.009196 0 0 0.111484 0.073448 0 1.015109 0
72
+ C C24 1 0.71948313 0.17285823 0.10485614 1 0 0.14149 0 3.590678 0 0 0.065164 0 3.853592 0 0 0.077048 0 3.86402 0 0 0.17448 0.057042 0 3.848198 0
73
+ C C25 1 0.28051953 0.82714295 0.89514081 1 0 0.141407 0 3.590662 0 0 0.065028 0 3.853619 0 0 0.07691 0 3.864058 0 0 0.174429 0.056904 0 3.848228 0
74
+ C C26 1 0.98579168 0.24106690 0.99583313 1 0 -0.182809 0 3.601857 0 0 -0.253987 0 3.845499 0 0 -0.255153 0 3.851745 0 0 -0.052927 -0.25279 0 3.840831 0
75
+ C C27 1 0.01420787 0.75893784 0.00416629 1 0 -0.182709 0 3.601813 0 0 -0.253845 0 3.845377 0 0 -0.255007 0 3.851616 0 0 -0.052887 -0.252651 0 3.840712 0
76
+ C C28 1 0.14021146 0.18871474 0.06233899 1 0 0.659096 0 3.939819 0 0 0.615267 0 4.241977 0 0 0.646715 0 4.237807 0 0 0.191939 0.594078 0 4.242662 0
77
+ C C29 1 0.85979071 0.81128409 0.93765652 1 0 0.659122 0 3.939696 0 0 0.615285 0 4.241851 0 0 0.646733 0 4.23768 0 0 0.191969 0.594094 0 4.242536 0
78
+ C C30 1 0.42301852 0.75685306 0.17227837 1 0 0.12475 0 3.717127 0 0 0.092498 0 3.976882 0 0 0.099457 0 3.994164 0 0 0.044312 0.08823 0 3.964955 0
79
+ C C31 1 0.57698268 0.24314692 0.82772476 1 0 0.124728 0 3.717176 0 0 0.092496 0 3.976909 0 0 0.099451 0 3.994194 0 0 0.044327 0.088232 0 3.964977 0
80
+ C C32 1 0.38263281 0.59665013 0.17063268 1 0 -0.112874 0 3.736985 0 0 -0.13086 0 3.997866 0 0 -0.137101 0 4.019501 0 0 -0.088144 -0.125968 0 3.981183 0
81
+ C C33 1 0.61736532 0.40334751 0.82936891 1 0 -0.112844 0 3.737051 0 0 -0.13084 0 3.99789 0 0 -0.137081 0 4.01953 0 0 -0.088122 -0.125937 0 3.98121 0
82
+ C C34 1 0.29805187 0.55660084 0.26940223 1 0 -0.056378 0 3.699008 0 0 -0.079005 0 3.945981 0 0 -0.077731 0 3.964204 0 0 -0.068309 -0.07918 0 3.932562 0
83
+ C C35 1 0.70194081 0.44339567 0.73059332 1 0 -0.056424 0 3.699111 0 0 -0.079047 0 3.946077 0 0 -0.07777 0 3.964293 0 0 -0.068287 -0.07922 0 3.932651 0
84
+ C C36 1 0.25475813 0.67647366 0.36912869 1 0 0.023602 0 3.807758 0 0 0.043492 0 4.030952 0 0 0.040761 0 4.056847 0 0 -0.004521 0.045388 0 4.012827 0
85
+ C C37 1 0.74524246 0.32352989 0.63086960 1 0 0.023598 0 3.807803 0 0 0.043511 0 4.030943 0 0 0.040784 0 4.056837 0 0 -0.004539 0.045404 0 4.012829 0
86
+ C C38 1 0.16739855 0.64159661 0.47366079 1 0 -0.112889 0 3.766433 0 0 -0.134479 0 4.017265 0 0 -0.138246 0 4.040408 0 0 -0.090471 -0.131237 0 4.001664 0
87
+ C C39 1 0.83259414 0.35839989 0.52633568 1 0 -0.112873 0 3.766531 0 0 -0.134445 0 4.017358 0 0 -0.138212 0 4.040501 0 0 -0.090396 -0.131222 0 4.001729 0
88
+ C C40 1 0.12447884 0.75904210 0.56805693 1 0 -0.104206 0 3.772328 0 0 -0.12866 0 4.03098 0 0 -0.131068 0 4.053466 0 0 -0.088888 -0.127157 0 4.016066 0
89
+ C C41 1 0.87551871 0.24095910 0.43194260 1 0 -0.104226 0 3.772309 0 0 -0.128629 0 4.030946 0 0 -0.131036 0 4.053433 0 0 -0.088893 -0.127112 0 4.016048 0
90
+ C C42 1 0.17194339 0.92069912 0.56725090 1 0 0.02009 0 3.795178 0 0 0.037205 0 4.027687 0 0 0.034493 0 4.051549 0 0 -0.00393 0.039134 0 4.011645 0
91
+ C C43 1 0.82806171 0.07930084 0.43275517 1 0 0.020255 0 3.794947 0 0 0.037231 0 4.027646 0 0 0.03452 0 4.051505 0 0 -0.00389 0.039163 0 4.011598 0
92
+ C C44 1 0.13563532 0.04401988 0.66730661 1 0 -0.036864 0 3.657509 0 0 -0.063376 0 3.906044 0 0 -0.060855 0 3.923638 0 0 -0.063722 -0.065468 0 3.894741 0
93
+ C C45 1 0.86436764 0.95598247 0.33269617 1 0 -0.036911 0 3.657251 0 0 -0.063387 0 3.905844 0 0 -0.060865 0 3.923438 0 0 -0.063727 -0.065478 0 3.894541 0
94
+ C C46 1 0.18771806 0.19830263 0.66392189 1 0 -0.107936 0 3.733536 0 0 -0.121439 0 3.987776 0 0 -0.128264 0 4.010374 0 0 -0.083906 -0.116925 0 3.973331 0
95
+ C C47 1 0.81228422 0.80169616 0.33608474 1 0 -0.108026 0 3.733627 0 0 -0.121563 0 3.987922 0 0 -0.128386 0 4.010514 0 0 -0.083975 -0.11705 0 3.973475 0
96
+ C C48 1 0.27301738 0.22782044 0.55945578 1 0 0.133081 0 3.712161 0 0 0.099939 0 3.966991 0 0 0.107576 0 3.985491 0 0 0.049575 0.094657 0 3.954879 0
97
+ C C49 1 0.72698615 0.77217835 0.44054720 1 0 0.133098 0 3.712192 0 0 0.099957 0 3.967026 0 0 0.107596 0 3.985527 0 0 0.049518 0.094677 0 3.954911 0
98
+ C C50 1 0.25920902 0.96095122 0.46504954 1 0 0.129049 0 3.728587 0 0 0.121851 0 3.964438 0 0 0.126649 0 3.985897 0 0 0.113974 0.119109 0 3.949087 0
99
+ C C51 1 0.74079451 0.03904757 0.53495251 1 0 0.128927 0 3.728592 0 0 0.121766 0 3.964445 0 0 0.126564 0 3.985906 0 0 0.11388 0.119022 0 3.949095 0
100
+ C C52 1 0.29918612 0.83541620 0.36238566 1 0 0.130718 0 3.738565 0 0 0.124113 0 3.974547 0 0 0.12803 0 3.996727 0 0 0.113709 0.121622 0 3.959086 0
101
+ C C53 1 0.70081556 0.16458615 0.63761706 1 0 0.130777 0 3.738382 0 0 0.124183 0 3.974326 0 0 0.128092 0 3.99652 0 0 0.113744 0.121692 0 3.958867 0
102
+ N N54 1 0.84788844 0.27479900 0.07714737 1 0 0.061445 0 3.589885 0 0 0.176904 0 3.778906 0 0 0.167036 0 3.801204 0 0 -0.121203 0.181897 0 3.76617 0
103
+ N N55 1 0.15211425 0.72520217 0.92285144 1 0 0.061324 0 3.589895 0 0 0.176821 0 3.778873 0 0 0.166926 0 3.801221 0 0 -0.121264 0.181816 0 3.766135 0
104
+ N N56 1 0.84096484 0.42242352 0.14785078 1 0 -0.113316 0 2.860144 0 0 -0.122636 0 3.139056 0 0 -0.122357 0 3.14978 0 0 -0.07062 -0.123131 0 3.132873 0
105
+ N N57 1 0.15903680 0.57757884 0.85214823 1 0 -0.113292 0 2.860184 0 0 -0.122612 0 3.139082 0 0 -0.122326 0 3.149805 0 0 -0.070615 -0.123106 0 3.132895 0
106
+ N N58 1 0.71015754 0.40991089 0.21624207 1 0 -0.058777 0 2.933278 0 0 -0.055176 0 3.237992 0 0 -0.053136 0 3.249635 0 0 -0.071911 -0.056575 0 3.230584 0
107
+ N N59 1 0.28984209 0.59008794 0.78375704 1 0 -0.058804 0 2.933258 0 0 -0.055208 0 3.237986 0 0 -0.053166 0 3.249623 0 0 -0.071898 -0.056608 0 3.230577 0
108
+ N N60 1 0.63203468 0.25568642 0.19124108 1 0 -0.242098 0 3.264763 0 0 -0.175544 0 3.597701 0 0 -0.191603 0 3.607475 0 0 -0.242995 -0.164678 0 3.59096 0
109
+ N N61 1 0.36796493 0.74431241 0.80875617 1 0 -0.241899 0 3.264703 0 0 -0.175334 0 3.597615 0 0 -0.191391 0 3.60739 0 0 -0.242923 -0.164468 0 3.590871 0
110
+ N N62 1 0.38062754 0.87231642 0.26379607 1 0 -0.332617 0 3.236571 0 0 -0.26911 0 3.519094 0 0 -0.284402 0 3.533352 0 0 -0.329667 -0.259087 0 3.509386 0
111
+ N N63 1 0.61937516 0.12768475 0.73620459 1 0 -0.332661 0 3.236554 0 0 -0.269195 0 3.519104 0 0 -0.284483 0 3.533366 0 0 -0.329722 -0.259172 0 3.509397 0
112
+ N N64 1 0.30697341 0.11377883 0.46233769 1 0 -0.318284 0 3.273182 0 0 -0.243998 0 3.552562 0 0 -0.261283 0 3.567555 0 0 -0.331929 -0.231832 0 3.541411 0
113
+ N N65 1 0.69302674 0.88622235 0.53766564 1 0 -0.318244 0 3.273022 0 0 -0.243917 0 3.552326 0 0 -0.2612 0 3.567316 0 0 -0.331811 -0.231752 0 3.541176 0
114
+ O O66 1 0.12525827 0.16768425 0.17352089 1 0 -0.648134 0 1.979245 0 0 -0.589435 0 2.236688 0 0 -0.615657 0 2.225836 0 0 -0.34016 -0.569522 0 2.242546 0
115
+ O O67 1 0.87474205 0.83231813 0.82647436 1 0 -0.648105 0 1.979336 0 0 -0.589428 0 2.236797 0 0 -0.61565 0 2.225943 0 0 -0.340132 -0.569517 0 2.242657 0
116
+ O O68 1 0.26591750 0.17036807 0.99563591 1 0 -0.639177 0 1.946106 0 0 -0.592696 0 2.177025 0 0 -0.618089 0 2.170251 0 0 -0.336294 -0.574119 0 2.180118 0
117
+ O O69 1 0.73408103 0.82963196 0.00435784 1 0 -0.63921 0 1.945838 0 0 -0.592721 0 2.176777 0 0 -0.618114 0 2.170002 0 0 -0.336352 -0.574145 0 2.179871 0
qmof_database/relaxed_structures/qmof-32c25b7.cif ADDED
@@ -0,0 +1,121 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MgH16(C3O2)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.10712655
5
+ _cell_length_b 7.84678034
6
+ _cell_length_c 11.92960971
7
+ _cell_angle_alpha 90.00020881
8
+ _cell_angle_beta 93.62135856
9
+ _cell_angle_gamma 89.99966543
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MgH16(C3O2)4
12
+ _chemical_formula_sum 'Mg2 H32 C24 O16'
13
+ _cell_volume 663.96278155
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
+ Mg Mg0 1 0.00000204 0.50000017 0.50000059 1 0 1.474637 0 1.174177 0 0 1.363155 0 1.431421 0 0 1.388083 0 1.394386 0 0 0.81942 1.345482 0 1.457358 0
49
+ Mg Mg1 1 0.49999656 0.99999884 0.49999916 1 0 1.474655 0 1.174172 0 0 1.363206 0 1.431364 0 0 1.388126 0 1.394335 0 0 0.819425 1.345537 0 1.457306 0
50
+ H H2 1 0.41603148 0.60850148 0.69667085 1 0 0.099723 0 0.940664 0 0 0.109552 0 1.00612 0 0 0.112 0 1.003764 0 0 0.113965 0.107772 0 1.00796 0
51
+ H H3 1 0.08397554 0.10849867 0.30333833 1 0 0.099882 0 0.940402 0 0 0.109607 0 1.006005 0 0 0.112057 0 1.003648 0 0 0.114011 0.107833 0 1.007838 0
52
+ H H4 1 0.58397053 0.39149624 0.30332997 1 0 0.099695 0 0.940657 0 0 0.109535 0 1.006129 0 0 0.111978 0 1.003768 0 0 0.113965 0.107756 0 1.007967 0
53
+ H H5 1 0.91602081 0.89150287 0.69666149 1 0 0.099868 0 0.940395 0 0 0.109583 0 1.006014 0 0 0.112036 0 1.003658 0 0 0.114001 0.107809 0 1.007843 0
54
+ H H6 1 0.53845215 0.80053290 0.73538022 1 0 0.094895 0 0.935769 0 0 0.10339 0 1.003161 0 0 0.10532 0 1.001688 0 0 0.113792 0.102033 0 1.004306 0
55
+ H H7 1 0.96155579 0.30052788 0.26462826 1 0 0.094914 0 0.935726 0 0 0.103465 0 1.003089 0 0 0.105396 0 1.001619 0 0 0.113836 0.102107 0 1.004237 0
56
+ H H8 1 0.46154558 0.19946736 0.26461881 1 0 0.094858 0 0.935768 0 0 0.103349 0 1.003191 0 0 0.105275 0 1.001712 0 0 0.113764 0.101992 0 1.004335 0
57
+ H H9 1 0.03843920 0.69947111 0.73537321 1 0 0.094911 0 0.935759 0 0 0.103466 0 1.0031 0 0 0.105401 0 1.001632 0 0 0.113837 0.102105 0 1.004247 0
58
+ H H10 1 0.32880488 0.70107777 0.86872597 1 0 0.107038 0 1.005137 0 0 0.113023 0 1.072565 0 0 0.116561 0 1.070806 0 0 0.101196 0.110483 0 1.073866 0
59
+ H H11 1 0.17120406 0.20107476 0.13127340 1 0 0.107011 0 1.005105 0 0 0.112941 0 1.072573 0 0 0.116475 0 1.070822 0 0 0.101168 0.11041 0 1.073877 0
60
+ H H12 1 0.67119847 0.29892505 0.13127237 1 0 0.107035 0 1.005114 0 0 0.112982 0 1.072577 0 0 0.116518 0 1.070821 0 0 0.101191 0.11045 0 1.073878 0
61
+ H H13 1 0.82879101 0.79893060 0.86873058 1 0 0.107057 0 1.005226 0 0 0.113057 0 1.072616 0 0 0.116591 0 1.070863 0 0 0.101183 0.110518 0 1.073924 0
62
+ H H14 1 0.80679359 0.37629642 0.95247067 1 0 0.108481 0 0.945217 0 0 0.12129 0 1.001831 0 0 0.124487 0 1.000525 0 0 0.105606 0.119013 0 1.002831 0
63
+ H H15 1 0.69320542 0.87629021 0.04753773 1 0 0.108474 0 0.945113 0 0 0.121305 0 1.001713 0 0 0.124506 0 1.000407 0 0 0.105605 0.119025 0 1.002714 0
64
+ H H16 1 0.19321262 0.62371022 0.04752941 1 0 0.108515 0 0.945229 0 0 0.121291 0 1.001868 0 0 0.124489 0 1.000561 0 0 0.105598 0.119013 0 1.002868 0
65
+ H H17 1 0.30678819 0.12370878 0.95246454 1 0 0.108534 0 0.945151 0 0 0.1213 0 1.00183 0 0 0.124497 0 1.000527 0 0 0.105608 0.119024 0 1.002826 0
66
+ H H18 1 0.94057636 0.80214393 0.28588208 1 0 0.083285 0 0.961805 0 0 0.098489 0 1.028914 0 0 0.099695 0 1.028513 0 0 0.096934 0.097427 0 1.029456 0
67
+ H H19 1 0.55941596 0.30215131 0.71412263 1 0 0.083258 0 0.961761 0 0 0.098492 0 1.028816 0 0 0.099754 0 1.028351 0 0 0.096966 0.097428 0 1.029358 0
68
+ H H20 1 0.05942142 0.19785634 0.71411862 1 0 0.083334 0 0.961754 0 0 0.098537 0 1.028855 0 0 0.099743 0 1.028455 0 0 0.096951 0.097473 0 1.029399 0
69
+ H H21 1 0.44058597 0.69784641 0.28587567 1 0 0.083245 0 0.961783 0 0 0.098451 0 1.02886 0 0 0.099722 0 1.028386 0 0 0.096963 0.097389 0 1.029401 0
70
+ H H22 1 0.77556083 0.67761661 0.20155113 1 0 0.065935 0 0.962488 0 0 0.081489 0 1.035611 0 0 0.081035 0 1.037297 0 0 0.088371 0.081695 0 1.034536 0
71
+ H H23 1 0.72443363 0.17762106 0.79845168 1 0 0.065912 0 0.962487 0 0 0.081472 0 1.035594 0 0 0.081016 0 1.03729 0 0 0.088382 0.08168 0 1.034517 0
72
+ H H24 1 0.22443977 0.32238366 0.79844965 1 0 0.065937 0 0.962489 0 0 0.08149 0 1.035613 0 0 0.081036 0 1.037297 0 0 0.088374 0.081695 0 1.034538 0
73
+ H H25 1 0.27556833 0.82237538 0.20154745 1 0 0.06589 0 0.962523 0 0 0.08149 0 1.035583 0 0 0.081035 0 1.037277 0 0 0.088389 0.081699 0 1.034505 0
74
+ H H26 1 0.00419593 0.59297639 0.24214874 1 0 0.087907 0 0.951771 0 0 0.101749 0 1.023496 0 0 0.103098 0 1.021955 0 0 0.100504 0.100652 0 1.024719 0
75
+ H H27 1 0.49580109 0.09298046 0.75785260 1 0 0.08803 0 0.951601 0 0 0.101829 0 1.023368 0 0 0.103185 0 1.021832 0 0 0.100545 0.100734 0 1.02459 0
76
+ H H28 1 0.99580462 0.40702515 0.75785036 1 0 0.087904 0 0.951786 0 0 0.10175 0 1.0235 0 0 0.1031 0 1.021959 0 0 0.100501 0.100652 0 1.024723 0
77
+ H H29 1 0.50420088 0.90701853 0.24214654 1 0 0.088006 0 0.951592 0 0 0.101798 0 1.023367 0 0 0.103153 0 1.021835 0 0 0.100545 0.100705 0 1.024587 0
78
+ H H30 1 0.73829708 0.67676601 0.40795378 1 0 0.383691 0 0.880383 0 0 0.358008 0 0.950172 0 0 0.369032 0 0.937718 0 0 0.310956 0.350166 0 0.959074 0
79
+ H H31 1 0.76170026 0.17677925 0.59205078 1 0 0.383626 0 0.880419 0 0 0.357905 0 0.950254 0 0 0.368931 0 0.937795 0 0 0.31094 0.350072 0 0.959127 0
80
+ H H32 1 0.26170212 0.32323299 0.59204696 1 0 0.383662 0 0.880423 0 0 0.357982 0 0.950208 0 0 0.369006 0 0.937756 0 0 0.310949 0.350141 0 0.959106 0
81
+ H H33 1 0.23830026 0.82321719 0.40794748 1 0 0.383588 0 0.880429 0 0 0.357877 0 0.950251 0 0 0.368903 0 0.937794 0 0 0.31093 0.350045 0 0.959118 0
82
+ C C34 1 0.66044941 0.65156155 0.60544277 1 0 0.728481 0 3.815281 0 0 0.674083 0 4.121848 0 0 0.707141 0 4.111995 0 0 0.233116 0.651639 0 4.128006 0
83
+ C C35 1 0.83957219 0.15157960 0.39456658 1 0 0.728557 0 3.815294 0 0 0.674081 0 4.122031 0 0 0.707144 0 4.112175 0 0 0.233119 0.651638 0 4.12819 0
84
+ C C36 1 0.33955253 0.34843745 0.39455553 1 0 0.728442 0 3.815201 0 0 0.674067 0 4.121768 0 0 0.707116 0 4.111918 0 0 0.233116 0.651622 0 4.127927 0
85
+ C C37 1 0.16042850 0.84842067 0.60543672 1 0 0.728479 0 3.815293 0 0 0.674013 0 4.122004 0 0 0.707081 0 4.112153 0 0 0.233072 0.651567 0 4.128162 0
86
+ C C38 1 0.55720265 0.66568003 0.71328718 1 0 -0.086389 0 3.613271 0 0 -0.144787 0 3.876182 0 0 -0.141503 0 3.875642 0 0 -0.067156 -0.147206 0 3.876728 0
87
+ C C39 1 0.94280040 0.16568033 0.28671752 1 0 -0.086525 0 3.612797 0 0 -0.144956 0 3.876086 0 0 -0.141676 0 3.875539 0 0 -0.067218 -0.147373 0 3.876635 0
88
+ C C40 1 0.44279790 0.33432151 0.28671192 1 0 -0.086245 0 3.613186 0 0 -0.144676 0 3.876201 0 0 -0.141361 0 3.875618 0 0 -0.067105 -0.147095 0 3.876747 0
89
+ C C41 1 0.05719603 0.83431738 0.71328483 1 0 -0.086449 0 3.612785 0 0 -0.144875 0 3.876064 0 0 -0.141616 0 3.875543 0 0 -0.067173 -0.147287 0 3.876606 0
90
+ C C42 1 0.57597561 0.54134417 0.89802650 1 0 0.238533 0 3.826656 0 0 0.22898 0 4.086432 0 0 0.23769 0 4.104152 0 0 0.068547 0.222846 0 4.074427 0
91
+ C C43 1 0.92403383 0.04134222 0.10197725 1 0 0.238556 0 3.826436 0 0 0.229032 0 4.086241 0 0 0.237735 0 4.103966 0 0 0.068548 0.222909 0 4.074227 0
92
+ C C44 1 0.42402917 0.45865609 0.10197271 1 0 0.238607 0 3.82673 0 0 0.229075 0 4.086484 0 0 0.237778 0 4.104216 0 0 0.068579 0.222942 0 4.07448 0
93
+ C C45 1 0.07596677 0.95865422 0.89802353 1 0 0.238501 0 3.826587 0 0 0.22908 0 4.086242 0 0 0.23779 0 4.103959 0 0 0.068622 0.222947 0 4.074237 0
94
+ C C46 1 0.40328699 0.61128677 0.92497160 1 0 -0.190741 0 3.790087 0 0 -0.20776 0 4.040594 0 0 -0.211513 0 4.060451 0 0 -0.114102 -0.20512 0 4.027183 0
95
+ C C47 1 0.09671403 0.11128128 0.07502653 1 0 -0.19078 0 3.790258 0 0 -0.207717 0 4.040789 0 0 -0.211466 0 4.060648 0 0 -0.114097 -0.205095 0 4.027383 0
96
+ C C48 1 0.59671210 0.38871605 0.07502579 1 0 -0.190831 0 3.790209 0 0 -0.207814 0 4.04075 0 0 -0.211565 0 4.060608 0 0 -0.114135 -0.205188 0 4.027347 0
97
+ C C49 1 0.90327535 0.88871517 0.92497563 1 0 -0.190853 0 3.790234 0 0 -0.207895 0 4.040718 0 0 -0.211649 0 4.060584 0 0 -0.114169 -0.205261 0 4.027308 0
98
+ C C50 1 0.67231017 0.43057514 0.97354913 1 0 -0.154834 0 3.766043 0 0 -0.174754 0 4.016884 0 0 -0.177461 0 4.035667 0 0 -0.103052 -0.172857 0 4.004233 0
99
+ C C51 1 0.82770100 0.93057958 0.02645384 1 0 -0.154769 0 3.765879 0 0 -0.174697 0 4.016752 0 0 -0.177408 0 4.035545 0 0 -0.103002 -0.172798 0 4.004088 0
100
+ C C52 1 0.32769458 0.56942767 0.02644924 1 0 -0.154939 0 3.766079 0 0 -0.174822 0 4.016947 0 0 -0.177527 0 4.035732 0 0 -0.103087 -0.172924 0 4.004289 0
101
+ C C53 1 0.17229827 0.06942451 0.97354941 1 0 -0.154937 0 3.766058 0 0 -0.17485 0 4.016891 0 0 -0.177558 0 4.035677 0 0 -0.103096 -0.172952 0 4.004239 0
102
+ C C54 1 0.88851448 0.67284003 0.26860630 1 0 -0.013912 0 3.619968 0 0 -0.111128 0 3.892035 0 0 -0.104648 0 3.89506 0 0 -0.152626 -0.115314 0 3.890068 0
103
+ C C55 1 0.61148147 0.17284723 0.73139822 1 0 -0.013938 0 3.619596 0 0 -0.111113 0 3.891606 0 0 -0.104685 0 3.894611 0 0 -0.152631 -0.115302 0 3.889639 0
104
+ C C56 1 0.11148471 0.32716024 0.73139444 1 0 -0.013966 0 3.619924 0 0 -0.111175 0 3.891972 0 0 -0.104696 0 3.894998 0 0 -0.15264 -0.11536 0 3.890006 0
105
+ C C57 1 0.38852049 0.82714921 0.26860092 1 0 -0.013893 0 3.619618 0 0 -0.111047 0 3.891578 0 0 -0.104628 0 3.89458 0 0 -0.152622 -0.115236 0 3.889608 0
106
+ O O58 1 0.78678679 0.53927694 0.60188132 1 0 -0.696371 0 2.038945 0 0 -0.639039 0 2.283605 0 0 -0.662139 0 2.272438 0 0 -0.351189 -0.623061 0 2.290912 0
107
+ O O59 1 0.71322001 0.03928038 0.39812738 1 0 -0.696493 0 2.038674 0 0 -0.639003 0 2.283185 0 0 -0.66211 0 2.272018 0 0 -0.351218 -0.62302 0 2.290494 0
108
+ O O60 1 0.21321522 0.46072588 0.39811949 1 0 -0.696368 0 2.038904 0 0 -0.639013 0 2.283521 0 0 -0.662114 0 2.272361 0 0 -0.35118 -0.623035 0 2.290829 0
109
+ O O61 1 0.28677640 0.96072371 0.60187412 1 0 -0.696463 0 2.038591 0 0 -0.639011 0 2.28316 0 0 -0.662114 0 2.271991 0 0 -0.351226 -0.623029 0 2.29047 0
110
+ O O62 1 0.61005137 0.75132720 0.52456105 1 0 -0.710577 0 2.018773 0 0 -0.652456 0 2.257682 0 0 -0.67694 0 2.246206 0 0 -0.334601 -0.635395 0 2.265159 0
111
+ O O63 1 0.88995685 0.25133017 0.47544648 1 0 -0.710674 0 2.019425 0 0 -0.652442 0 2.258292 0 0 -0.676935 0 2.24682 0 0 -0.334601 -0.63539 0 2.265766 0
112
+ O O64 1 0.38994779 0.24867052 0.47543885 1 0 -0.710578 0 2.01875 0 0 -0.652471 0 2.257678 0 0 -0.676953 0 2.246203 0 0 -0.334616 -0.635409 0 2.265153 0
113
+ O O65 1 0.11004665 0.74866628 0.52455689 1 0 -0.710583 0 2.01933 0 0 -0.652396 0 2.258251 0 0 -0.676889 0 2.246779 0 0 -0.334543 -0.635342 0 2.265722 0
114
+ O O66 1 0.66243648 0.57578964 0.80039252 1 0 -0.275254 0 2.391464 0 0 -0.204456 0 2.629075 0 0 -0.221826 0 2.632857 0 0 -0.184509 -0.192095 0 2.626121 0
115
+ O O67 1 0.83757139 0.07578871 0.19961294 1 0 -0.275234 0 2.391218 0 0 -0.204513 0 2.628932 0 0 -0.221874 0 2.632704 0 0 -0.184535 -0.19216 0 2.62598 0
116
+ O O68 1 0.33756687 0.42421063 0.19960582 1 0 -0.27524 0 2.39144 0 0 -0.20449 0 2.629092 0 0 -0.221868 0 2.632869 0 0 -0.184502 -0.192126 0 2.626134 0
117
+ O O69 1 0.16242650 0.92421156 0.80039112 1 0 -0.275204 0 2.391373 0 0 -0.204501 0 2.629037 0 0 -0.22186 0 2.632817 0 0 -0.184543 -0.192142 0 2.62608 0
118
+ O O70 1 0.82125612 0.59696224 0.36847369 1 0 -0.607158 0 2.19743 0 0 -0.537238 0 2.439694 0 0 -0.554064 0 2.426493 0 0 -0.435444 -0.525392 0 2.448591 0
119
+ O O71 1 0.67873742 0.09697105 0.63152809 1 0 -0.607154 0 2.197249 0 0 -0.53723 0 2.439581 0 0 -0.554044 0 2.426378 0 0 -0.435512 -0.525418 0 2.448546 0
120
+ O O72 1 0.17874587 0.40303803 0.63152629 1 0 -0.607103 0 2.197397 0 0 -0.53719 0 2.439662 0 0 -0.554015 0 2.426462 0 0 -0.435445 -0.525343 0 2.448558 0
121
+ O O73 1 0.32126170 0.90302539 0.36847013 1 0 -0.60709 0 2.197185 0 0 -0.537199 0 2.439527 0 0 -0.554011 0 2.42633 0 0 -0.435517 -0.5254 0 2.448526 0
qmof_database/relaxed_structures/qmof-3f2cc61.cif ADDED
@@ -0,0 +1,141 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_KCu2AgH40C40(N3O4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.74105481
5
+ _cell_length_b 10.27982012
6
+ _cell_length_c 10.27981353
7
+ _cell_angle_alpha 96.34990357
8
+ _cell_angle_beta 100.97221024
9
+ _cell_angle_gamma 100.97235386
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural KCu2AgH40C40(N3O4)2
12
+ _chemical_formula_sum 'K1 Cu2 Ag1 H40 C40 N6 O8'
13
+ _cell_volume 980.51042206
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
+ K K0 1 0.99997148 0.99996723 0.99996750 1 0.932191 -5e-06 0.481124 0.0 0.873196 9e-06 0.667228 0.0 0.890459 -1.1e-05 0.646533 0.0 0.836042 0.860163 4e-06 0.682825 0.0
45
+ Cu Cu1 1 0.67773313 0.10673489 0.10673366 1 0.807143 0.722133 1.893359 0.494 0.775948 0.800614 2.305214 0.606 0.867544 0.882061 2.232645 0.695 0.734809 0.721709 0.74294 2.357799 0.548
46
+ Cu Cu2 1 0.32227530 0.89327455 0.89327618 1 0.807137 -0.722112 1.893241 -0.494 0.775972 -0.800616 2.305112 -0.606 0.867565 -0.882052 2.232561 -0.695 0.734851 0.721759 -0.742944 2.357633 -0.548
47
+ Ag Ag3 1 0.00001107 0.49999337 0.49998948 1 0.306584 2e-06 1.925037 0.0 0.216247 -0.0 2.361784 0.0 0.229776 -1e-06 2.325982 0.0 0.343673 0.206481 -0.0 2.385579 0.0
48
+ H H4 1 0.34348230 0.12705681 0.12705728 1 0.106781 0.000101 0.963106 0.0 0.115577 4.1e-05 1.036486 0.0 0.11953 6.4e-05 1.033586 0.0 0.102346 0.112278 -8e-06 1.039118 0.0
49
+ H H5 1 0.65650568 0.87294558 0.87294327 1 0.106809 -9.4e-05 0.963091 0.0 0.115593 -4.1e-05 1.036485 0.0 0.119532 -6.4e-05 1.033589 0.0 0.102344 0.112301 8e-06 1.039114 0.0
50
+ H H6 1 0.33860002 0.25483680 0.25483620 1 0.084521 -0.000199 0.908565 0.0 0.110491 -8.9e-05 0.954789 0.0 0.111258 -7.9e-05 0.955148 0.0 0.10356 0.110077 -0.000105 0.954435 0.0
51
+ H H7 1 0.66139249 0.74516258 0.74516483 1 0.084575 0.000197 0.908595 0.0 0.110592 8.9e-05 0.954769 0.0 0.11134 7.9e-05 0.955152 0.0 0.103605 0.110179 0.000105 0.954419 0.0
52
+ H H8 1 0.84389088 0.54721842 0.20745133 1 0.104519 0.000556 0.975541 0.001 0.11359 0.000315 1.041305 0.0 0.115864 0.000197 1.040503 0.0 0.098226 0.112008 0.000428 1.042017 0.001
53
+ H H9 1 0.15612020 0.79254802 0.45279231 1 0.104506 -0.000553 0.975541 -0.001 0.113548 -0.000315 1.041341 0.0 0.115838 -0.000197 1.040503 0.0 0.098188 0.111967 -0.000428 1.042061 -0.001
54
+ H H10 1 0.15612043 0.45279001 0.79254919 1 0.1045 -0.000552 0.975601 -0.001 0.113571 -0.000315 1.041364 0.0 0.115852 -0.000197 1.040544 0.0 0.098207 0.111991 -0.000428 1.042073 -0.001
55
+ H H11 1 0.84388837 0.20744839 0.54721516 1 0.10448 0.000554 0.975562 0.001 0.113552 0.000315 1.041323 0.0 0.115828 0.000197 1.040517 0.0 0.098208 0.111967 0.000428 1.042042 0.001
56
+ H H12 1 0.61271301 0.75164161 0.45062272 1 0.087882 0.000276 0.961559 0.0 0.10051 0.000102 1.021836 0.0 0.102728 5.8e-05 1.020985 0.0 0.09677 0.099105 0.000174 1.021845 0.0
57
+ H H13 1 0.38728224 0.54937000 0.24835969 1 0.087876 -0.000275 0.961486 0.0 0.10046 -0.000102 1.021815 0.0 0.102676 -5.7e-05 1.020968 0.0 0.096756 0.099051 -0.000174 1.02183 0.0
58
+ H H14 1 0.38728704 0.24835877 0.54937393 1 0.087859 -0.000277 0.961505 0.0 0.100469 -0.000102 1.021802 0.0 0.102687 -5.7e-05 1.020952 0.0 0.096742 0.099064 -0.000174 1.021814 0.0
59
+ H H15 1 0.61272538 0.45063141 0.75164329 1 0.087866 0.000278 0.961471 0.0 0.100489 0.000102 1.021763 0.0 0.102707 5.7e-05 1.020914 0.0 0.096759 0.099073 0.000174 1.021791 0.0
60
+ H H16 1 0.00969050 0.61239771 0.09090674 1 0.07919 5.6e-05 0.962706 0.0 0.096452 3.1e-05 1.029587 0.0 0.095521 2.1e-05 1.032111 0.0 0.09722 0.097166 3.3e-05 1.027811 0.0
61
+ H H17 1 0.99029868 0.90909464 0.38761682 1 0.079121 -5.2e-05 0.9628 0.0 0.096395 -3e-05 1.02968 0.0 0.095463 -2.1e-05 1.032208 0.0 0.097205 0.09712 -3.3e-05 1.0279 0.0
62
+ H H18 1 0.99030327 0.38761169 0.90909561 1 0.079168 -5.4e-05 0.962761 0.0 0.096454 -3.1e-05 1.029611 0.0 0.095525 -2.1e-05 1.032137 0.0 0.097216 0.097172 -3.3e-05 1.027832 0.0
63
+ H H19 1 0.00968933 0.09090777 0.61239833 1 0.079185 4.9e-05 0.962715 0.0 0.096432 3.1e-05 1.029606 0.0 0.095501 2.1e-05 1.032129 0.0 0.097223 0.097152 3.3e-05 1.027828 0.0
64
+ H H20 1 0.97644072 0.64959236 0.92256216 1 0.106689 9e-06 0.938187 0.0 0.122945 1e-05 0.998794 0.0 0.12347 2e-06 0.999031 0.0 0.108716 0.122499 1.8e-05 0.998702 0.0
65
+ H H21 1 0.02355336 0.07743060 0.35040305 1 0.106705 -1.1e-05 0.938186 0.0 0.122944 -1e-05 0.998801 0.0 0.123471 -1e-06 0.999038 0.0 0.108735 0.122496 -1.8e-05 0.998716 0.0
66
+ H H22 1 0.02355540 0.35040000 0.07743194 1 0.106743 -1.5e-05 0.938177 0.0 0.12297 -1e-05 0.9988 0.0 0.123497 -2e-06 0.999037 0.0 0.108736 0.122521 -1.8e-05 0.998712 0.0
67
+ H H23 1 0.97643776 0.92256276 0.64959221 1 0.106737 1e-05 0.938156 0.0 0.122939 1e-05 0.99882 0.0 0.123464 2e-06 0.999059 0.0 0.108706 0.122496 1.8e-05 0.998726 0.0
68
+ H H24 1 0.84305055 0.53422332 0.97631389 1 0.07171 -6.9e-05 0.973686 0.0 0.087797 -5.7e-05 1.044129 0.0 0.087169 -4.2e-05 1.045414 0.0 0.091069 0.088343 -6.8e-05 1.043187 0.0
69
+ H H25 1 0.15694753 0.02368364 0.46577123 1 0.071734 7.4e-05 0.973645 0.0 0.087778 5.7e-05 1.044144 0.0 0.087151 4.2e-05 1.04543 0.0 0.091082 0.088329 6.8e-05 1.043201 0.0
70
+ H H26 1 0.15694918 0.46577106 0.02368594 1 0.071726 6.6e-05 0.973618 0.0 0.087764 5.7e-05 1.044134 0.0 0.087139 4.2e-05 1.045417 0.0 0.091071 0.088311 6.8e-05 1.043195 0.0
71
+ H H27 1 0.84304915 0.97631574 0.53422471 1 0.071698 -7.7e-05 0.973698 0.0 0.087795 -5.7e-05 1.044112 0.0 0.087169 -4.3e-05 1.045396 0.0 0.09107 0.088342 -6.8e-05 1.043173 0.0
72
+ H H28 1 0.72758886 0.56061323 0.40127000 1 0.073739 -2.8e-05 0.985865 0.0 0.083193 -1.3e-05 1.054403 0.0 0.086453 -8e-06 1.052076 0.0 0.083927 0.081055 -1.3e-05 1.055615 0.0
73
+ H H29 1 0.27242896 0.59873328 0.43939856 1 0.07369 2.5e-05 0.985841 0.0 0.083146 1.3e-05 1.054403 0.0 0.086404 7e-06 1.052072 0.0 0.08391 0.081008 1.3e-05 1.055617 0.0
74
+ H H30 1 0.27243361 0.43939822 0.59873673 1 0.07368 2.5e-05 0.985853 0.0 0.083136 1.3e-05 1.054415 0.0 0.086394 8e-06 1.052083 0.0 0.083913 0.080997 1.3e-05 1.055629 0.0
75
+ H H31 1 0.72759678 0.40127418 0.56061318 1 0.073735 -2.7e-05 0.985842 0.0 0.083194 -1.3e-05 1.054385 0.0 0.086449 -8e-06 1.052062 0.0 0.083894 0.081053 -1.3e-05 1.055605 0.0
76
+ H H32 1 0.57642725 0.22827232 0.38446709 1 0.054899 0.000328 0.937962 0.001 0.077592 0.000101 0.997872 0.0 0.075881 0.000152 1.000341 0.0 0.098997 0.078753 5.3e-05 0.995227 0.0
77
+ H H33 1 0.42356818 0.61552898 0.77173424 1 0.054882 -0.000328 0.938014 -0.001 0.077598 -0.000101 0.9979 0.0 0.075889 -0.000152 1.000374 0.0 0.098987 0.078761 -5.3e-05 0.995248 0.0
78
+ H H34 1 0.42356676 0.77172906 0.61552859 1 0.054895 -0.000331 0.937977 -0.001 0.077575 -0.000101 0.997886 0.0 0.075871 -0.000152 1.000354 0.0 0.098985 0.078715 -5.3e-05 0.995257 0.0
79
+ H H35 1 0.57642516 0.38446941 0.22827072 1 0.054929 0.00033 0.937957 0.001 0.077616 0.0001 0.997858 0.0 0.075905 0.000152 1.000327 0.0 0.098999 0.078778 5.3e-05 0.995215 0.0
80
+ H H36 1 0.43053876 0.08965096 0.36797117 1 0.051526 0.003583 0.941609 0.004 0.068842 0.002586 1.008252 0.002 0.068705 0.001887 1.007955 0.002 0.099611 0.068606 0.003079 1.00887 0.003
81
+ H H37 1 0.56945896 0.63203509 0.91035543 1 0.051526 -0.003583 0.941625 -0.004 0.068863 -0.002585 1.008248 -0.002 0.068727 -0.001886 1.007955 -0.002 0.099611 0.068623 -0.003078 1.008866 -0.003
82
+ H H38 1 0.56945840 0.91035044 0.63203188 1 0.051513 -0.003582 0.941611 -0.004 0.068841 -0.002586 1.008216 -0.002 0.068705 -0.001886 1.007924 -0.002 0.099612 0.068603 -0.003079 1.008835 -0.003
83
+ H H39 1 0.43053727 0.36797132 0.08964898 1 0.051537 0.003585 0.941627 0.004 0.06885 0.002586 1.008252 0.002 0.068713 0.001887 1.007953 0.002 0.099603 0.068613 0.003079 1.008871 0.003
84
+ H H40 1 0.53937192 0.94058487 0.39823011 1 0.051994 0.006907 0.943802 0.008 0.063834 0.00467 1.015646 0.005 0.064772 0.003467 1.012059 0.004 0.109515 0.062746 0.005586 1.01897 0.006
85
+ H H41 1 0.46062300 0.60176532 0.05941095 1 0.052009 -0.006906 0.943767 -0.008 0.063813 -0.00467 1.015644 -0.005 0.064753 -0.003467 1.012056 -0.004 0.109508 0.062723 -0.005587 1.018972 -0.006
86
+ H H42 1 0.46062652 0.05940850 0.60176646 1 0.052034 -0.006907 0.943759 -0.008 0.063834 -0.004671 1.015634 -0.005 0.064773 -0.003467 1.012047 -0.004 0.109525 0.062746 -0.005587 1.018962 -0.006
87
+ H H43 1 0.53937473 0.39823406 0.94058420 1 0.052018 0.006905 0.943854 0.008 0.063853 0.00467 1.015703 0.005 0.06479 0.003467 1.012119 0.004 0.109541 0.062766 0.005587 1.019027 0.006
88
+ C C44 1 0.67185722 0.85155268 0.28845475 1 -0.119468 0.005699 3.866022 0.007 -0.103288 0.002421 4.106915 0.004 -0.118747 0.001511 4.134683 0.003 -0.045136 -0.09295 0.003374 4.087934 0.005
89
+ C C45 1 0.32814335 0.71154443 0.14845318 1 -0.119522 -0.005686 3.86606 -0.007 -0.103234 -0.00243 4.106834 -0.004 -0.118692 -0.001512 4.134605 -0.003 -0.045143 -0.092892 -0.003374 4.08782 -0.005
90
+ C C46 1 0.32814923 0.14845274 0.71154846 1 -0.119638 -0.005697 3.866061 -0.007 -0.103381 -0.002441 4.106913 -0.004 -0.118834 -0.001494 4.134673 -0.003 -0.045226 -0.093039 -0.003374 4.087907 -0.005
91
+ C C47 1 0.67186566 0.28846300 0.85155459 1 -0.119522 0.005708 3.865947 0.007 -0.103241 0.00244 4.106739 0.004 -0.118686 0.001495 4.134482 0.003 -0.045167 -0.092896 0.003375 4.087726 0.005
92
+ C C48 1 0.74416779 0.84966295 0.18049042 1 0.26008 -0.003993 3.85614 -0.008 0.247461 0.000647 4.116575 -0.002 0.267024 -0.000199 4.132511 -0.002 0.08962 0.234467 0.001354 4.105274 -0.002
93
+ C C49 1 0.25583142 0.81950452 0.15034074 1 0.260208 0.003993 3.855942 0.008 0.247452 -0.00064 4.116441 0.002 0.267013 0.000206 4.13238 0.002 0.089672 0.234474 -0.001354 4.10511 0.002
94
+ C C50 1 0.25583865 0.15034246 0.81950986 1 0.260275 0.004006 3.855871 0.008 0.247518 -0.000628 4.116484 0.002 0.267079 0.000187 4.132422 0.002 0.089706 0.234541 -0.001354 4.105157 0.002
95
+ C C51 1 0.74417539 0.18049790 0.84966609 1 0.260081 -0.004 3.856066 -0.008 0.24742 0.000633 4.1165 -0.002 0.266977 -0.000189 4.132446 -0.002 0.089622 0.234433 0.001355 4.10517 -0.002
96
+ C C52 1 0.41126357 0.20625537 0.20625414 1 -0.166521 0.000863 3.683008 0.001 -0.210539 0.000826 3.945681 0.001 -0.213274 0.000672 3.955509 0.001 -0.166465 -0.208193 0.000957 3.937987 0.001
97
+ C C53 1 0.58872789 0.79374400 0.79374476 1 -0.166675 -0.000869 3.683064 -0.001 -0.210783 -0.000827 3.945836 -0.001 -0.213453 -0.000671 3.955623 -0.001 -0.166533 -0.208451 -0.000957 3.938151 -0.001
98
+ C C54 1 0.80403387 0.73470184 0.15125832 1 0.139534 0.01183 3.773787 0.013 0.131793 0.006184 4.030945 0.008 0.136042 0.004519 4.046506 0.006 0.063181 0.128717 0.007326 4.021304 0.009
99
+ C C55 1 0.19596161 0.84873713 0.26530036 1 0.139242 -0.011829 3.773996 -0.013 0.13163 -0.006188 4.030984 -0.008 0.135865 -0.004529 4.046551 -0.006 0.063177 0.12856 -0.007327 4.021325 -0.009
100
+ C C56 1 0.19596770 0.26530056 0.84874174 1 0.139359 -0.011833 3.773839 -0.013 0.131663 -0.00619 4.030987 -0.008 0.135903 -0.004519 4.046555 -0.006 0.063152 0.128571 -0.007326 4.02135 -0.009
101
+ C C57 1 0.80403718 0.15126227 0.73470276 1 0.139495 0.011836 3.773787 0.013 0.131761 0.006188 4.030956 0.008 0.135999 0.004518 4.046526 0.006 0.063218 0.128701 0.007327 4.021293 0.009
102
+ C C58 1 0.79662813 0.63285629 0.22913707 1 -0.181734 -0.004433 3.802295 -0.004 -0.207981 -0.001158 4.065374 -0.001 -0.208436 -0.001308 4.085937 -0.001 -0.115242 -0.208672 -0.001028 4.053251 -0.001
103
+ C C59 1 0.20337789 0.77085876 0.36715365 1 -0.181646 0.004423 3.802224 0.004 -0.207919 0.001158 4.065289 0.001 -0.208372 0.001319 4.085847 0.001 -0.115228 -0.208624 0.001028 4.053168 0.001
104
+ C C60 1 0.20338191 0.36715113 0.77086213 1 -0.181694 0.004427 3.802141 0.004 -0.207966 0.001157 4.06525 0.001 -0.208416 0.001313 4.08581 0.001 -0.115228 -0.208662 0.001028 4.053124 0.001
105
+ C C61 1 0.79663114 0.22913966 0.63285509 1 -0.181758 -0.004433 3.802289 -0.004 -0.208008 -0.001157 4.065388 -0.001 -0.208462 -0.001308 4.085952 -0.001 -0.115298 -0.208702 -0.001028 4.053258 -0.001
106
+ C C62 1 0.92654655 0.34505553 0.34505708 1 -0.099645 -0.001166 3.495342 -0.001 -0.062641 -0.00081 3.834244 -0.001 -0.057414 -0.000764 3.839671 -0.001 -0.048656 -0.065251 -0.000829 3.829981 -0.001
107
+ C C63 1 0.07346013 0.65493282 0.65492777 1 -0.09975 0.001163 3.495031 0.001 -0.062722 0.00081 3.833928 0.001 -0.057501 0.000761 3.839369 0.001 -0.048724 -0.065333 0.000828 3.829656 0.001
108
+ C C64 1 0.66788510 0.74696484 0.36789651 1 -0.108141 -0.004076 3.8243 -0.004 -0.131205 -0.001199 4.078036 -0.001 -0.128257 -0.001229 4.100676 -0.001 -0.106344 -0.132462 -0.001122 4.061173 -0.001
109
+ C C65 1 0.33211903 0.63209934 0.25304187 1 -0.108017 0.004068 3.824195 0.004 -0.131059 0.001193 4.077892 0.001 -0.128113 0.001238 4.10053 0.001 -0.106242 -0.132321 0.001122 4.061028 0.001
110
+ C C66 1 0.33212424 0.25303957 0.63210224 1 -0.10799 0.004073 3.824367 0.004 -0.131032 0.001196 4.078041 0.001 -0.12809 0.001231 4.100683 0.001 -0.106193 -0.1323 0.001122 4.061193 0.001
111
+ C C67 1 0.66789429 0.36790409 0.74696721 1 -0.108078 -0.00409 3.82408 -0.004 -0.131174 -0.001198 4.077797 -0.001 -0.128231 -0.001227 4.100437 -0.001 -0.106303 -0.13243 -0.001122 4.060926 -0.001
112
+ C C68 1 0.92754718 0.62619343 0.00709262 1 -0.0833 -0.000104 3.632707 0.0 -0.174852 -7.6e-05 3.890419 0.0 -0.168312 -6.1e-05 3.895761 0.0 -0.144069 -0.179034 -9.7e-05 3.886623 0.0
113
+ C C69 1 0.07244311 0.99290131 0.37380589 1 -0.083228 9.2e-05 3.632759 0.0 -0.174805 8e-05 3.890567 0.0 -0.168284 5.7e-05 3.895912 0.0 -0.144085 -0.178989 9.7e-05 3.886788 0.0
114
+ C C70 1 0.07244696 0.37380394 0.99290362 1 -0.083322 0.000117 3.632637 0.0 -0.174882 7.8e-05 3.890425 0.0 -0.168354 6.1e-05 3.895767 0.0 -0.144115 -0.179065 9.7e-05 3.886634 0.0
115
+ C C71 1 0.92754616 0.00709306 0.62619402 1 -0.083344 -8.1e-05 3.632648 0.0 -0.174842 -7.9e-05 3.890389 0.0 -0.168312 -5.7e-05 3.895731 0.0 -0.144079 -0.179022 -9.7e-05 3.886603 0.0
116
+ C C72 1 0.72974271 0.64026037 0.33949290 1 -0.112599 0.001016 3.883405 0.001 -0.129616 -0.000426 4.151746 0.0 -0.1364 -0.000279 4.175998 0.0 -0.124938 -0.12498 -0.000466 4.134962 0.0
117
+ C C73 1 0.27026961 0.66050929 0.35974732 1 -0.112617 -0.001008 3.883497 -0.001 -0.129639 0.000434 4.151831 0.0 -0.136421 0.000269 4.176082 0.0 -0.124994 -0.125004 0.000466 4.135049 0.0
118
+ C C74 1 0.27027315 0.35974506 0.66051102 1 -0.112614 -0.001007 3.88361 -0.001 -0.129645 0.000436 4.151948 0.0 -0.136426 0.000272 4.1762 0.0 -0.125015 -0.125005 0.000466 4.135165 0.0
119
+ C C75 1 0.72974986 0.33949815 0.64026039 1 -0.112567 0.001025 3.883298 0.001 -0.12959 -0.000431 4.151643 0.0 -0.136372 -0.000277 4.175902 0.0 -0.124889 -0.124952 -0.000466 4.134864 0.0
120
+ C C76 1 0.50084547 0.14670322 0.31196142 1 0.032087 0.001626 3.683694 0.001 -0.023853 0.001438 3.950299 0.001 -0.018204 0.0005 3.965582 0.0 -0.07012 -0.026646 0.002123 3.939391 0.001
121
+ C C77 1 0.49914960 0.68803914 0.85329984 1 0.032192 -0.001623 3.683627 -0.001 -0.023791 -0.001437 3.950273 -0.001 -0.018153 -0.0005 3.96557 0.0 -0.070054 -0.026575 -0.002122 3.939359 -0.001
122
+ C C78 1 0.49914786 0.85329516 0.68803868 1 0.032142 -0.00162 3.683683 -0.001 -0.023744 -0.001436 3.950177 -0.001 -0.018109 -0.0005 3.965476 0.0 -0.070085 -0.026516 -0.002122 3.939267 -0.001
123
+ C C79 1 0.50084442 0.31196225 0.14670168 1 0.032004 0.001615 3.683762 0.001 -0.023876 0.001438 3.950342 0.001 -0.018217 0.000498 3.965623 0.0 -0.070098 -0.026667 0.002123 3.939435 0.001
124
+ C C80 1 0.59659515 0.95454978 0.31636656 1 0.165616 -0.015623 3.714114 -0.015 0.125469 -0.004276 3.97401 -0.005 0.146519 -0.005181 3.985954 -0.006 0.071516 0.111554 -0.003575 3.966789 -0.004
125
+ C C81 1 0.40340141 0.68363288 0.04545268 1 0.165521 0.015612 3.71429 0.015 0.125395 0.004277 3.974136 0.005 0.146443 0.005183 3.986078 0.006 0.071461 0.111471 0.003576 3.966921 0.004
126
+ C C82 1 0.40340491 0.04545062 0.68363398 1 0.165604 0.015615 3.714239 0.015 0.125489 0.004277 3.974097 0.005 0.146537 0.005186 3.986043 0.006 0.071528 0.111565 0.003576 3.966878 0.004
127
+ C C83 1 0.59659958 0.31637153 0.95455138 1 0.165502 -0.015618 3.71425 -0.015 0.12537 -0.004275 3.974126 -0.005 0.146424 -0.005184 3.986076 -0.006 0.071459 0.111449 -0.003575 3.966906 -0.004
128
+ N N84 1 0.88291936 0.25586339 0.25586743 1 -0.424265 -0.00067 2.956113 0.001 -0.389816 -0.000748 3.210585 0.0 -0.407115 -0.000808 3.22277 0.0 -0.364569 -0.379354 -0.00075 3.203135 0.0
129
+ N N85 1 0.11706663 0.74412594 0.74411869 1 -0.42421 0.000672 2.955704 -0.001 -0.389766 0.000748 3.210176 0.0 -0.407064 0.00081 3.222378 0.0 -0.364513 -0.37932 0.00075 3.20271 0.0
130
+ N N86 1 0.58458836 0.05850043 0.25702119 1 -0.324938 0.085378 3.207057 0.102 -0.275959 0.057604 3.522641 0.074 -0.30993 0.049019 3.539473 0.067 -0.367595 -0.256475 0.061828 3.514213 0.077
131
+ N N87 1 0.41540673 0.74297813 0.94150447 1 -0.324946 -0.085374 3.207064 -0.102 -0.275991 -0.057602 3.522687 -0.074 -0.309961 -0.04902 3.539529 -0.067 -0.367641 -0.256508 -0.061827 3.514254 -0.077
132
+ N N88 1 0.41540670 0.94150096 0.74297760 1 -0.324987 -0.085372 3.207126 -0.102 -0.276055 -0.057603 3.522724 -0.074 -0.310028 -0.049024 3.539569 -0.067 -0.367659 -0.256567 -0.06183 3.514274 -0.077
133
+ N N89 1 0.58459112 0.25702627 0.05849903 1 -0.324805 0.085381 3.207039 0.102 -0.275936 0.057602 3.522709 0.074 -0.309928 0.049022 3.539565 0.067 -0.367598 -0.256455 0.061831 3.514286 0.077
134
+ O O90 1 0.86844153 0.73870748 0.04373777 1 -0.260679 0.000703 2.391935 0.0 -0.184497 0.000395 2.630227 0.0 -0.200631 0.000295 2.63378 0.0 -0.229625 -0.17332 0.000469 2.627611 0.0
135
+ O O91 1 0.13153524 0.95624377 0.26128767 1 -0.260554 -0.000702 2.392094 0.0 -0.184352 -0.0004 2.630272 0.0 -0.200455 -0.000294 2.633809 0.0 -0.229504 -0.173187 -0.000469 2.627666 0.0
136
+ O O92 1 0.13154480 0.26128785 0.95624809 1 -0.260544 -0.000707 2.391901 0.0 -0.184336 -0.0004 2.630122 0.0 -0.200457 -0.000295 2.63367 0.0 -0.229456 -0.173154 -0.000469 2.627505 0.0
137
+ O O93 1 0.86844185 0.04373856 0.73870875 1 -0.260631 0.000704 2.391921 0.0 -0.184471 0.0004 2.630216 0.0 -0.200585 0.000293 2.633756 0.0 -0.229624 -0.173315 0.000469 2.627609 0.0
138
+ O O94 1 0.75899517 0.94452626 0.10756460 1 -0.552315 0.09687 2.19196 0.123 -0.530063 0.062019 2.492152 0.087 -0.571524 0.0475 2.490472 0.071 -0.380775 -0.502742 0.071676 2.494004 0.097
139
+ O O95 1 0.24100253 0.89243223 0.05547833 1 -0.552285 -0.096897 2.191707 -0.123 -0.53006 -0.062021 2.491942 -0.087 -0.571521 -0.047504 2.490274 -0.071 -0.380797 -0.502725 -0.071684 2.493708 -0.097
140
+ O O96 1 0.24101151 0.05548016 0.89243876 1 -0.552377 -0.096887 2.191706 -0.123 -0.530076 -0.062017 2.491947 -0.087 -0.57154 -0.047505 2.49028 -0.071 -0.380807 -0.502751 -0.071682 2.493742 -0.097
141
+ O O97 1 0.75900439 0.10757520 0.94453005 1 -0.552257 0.096871 2.191942 0.123 -0.529988 0.062013 2.492104 0.087 -0.57145 0.047509 2.490431 0.071 -0.38075 -0.502668 0.071683 2.493946 0.097
qmof_database/relaxed_structures/qmof-3fd032f.cif ADDED
@@ -0,0 +1,175 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH7C14N3O8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.50033838
5
+ _cell_length_b 16.05115534
6
+ _cell_length_c 16.05111446
7
+ _cell_angle_alpha 69.57582318
8
+ _cell_angle_beta 76.47084457
9
+ _cell_angle_gamma 76.47063446
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH7C14N3O8
12
+ _chemical_formula_sum 'Mn4 H28 C56 N12 O32'
13
+ _cell_volume 1735.87589275
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 0.73916184 0.41965974 0.61798846 1 1.275743 4.781468 1.711033 4.666 1.12317 4.704511 2.222629 4.521 1.184876 4.751461 2.142284 4.59 0.640679 1.075439 4.653779 2.281612 4.45
45
+ Mn Mn1 1 0.77659349 0.58039692 0.38218837 1 1.276118 4.784937 1.71207 4.666 1.123037 4.70721 2.223814 4.521 1.184744 4.754381 2.143377 4.59 0.640679 1.075444 4.655704 2.282922 4.45
46
+ Mn Mn2 1 0.23916381 0.61798695 0.41966174 1 1.27572 4.781503 1.71108 4.666 1.123096 4.704536 2.222711 4.521 1.184839 4.751486 2.142298 4.59 0.640668 1.075365 4.653804 2.281693 4.45
47
+ Mn Mn3 1 0.27659295 0.38218906 0.58039728 1 1.276074 4.784936 1.712108 4.666 1.123019 4.707207 2.223835 4.521 1.184729 4.754379 2.143396 4.59 0.640657 1.075423 4.655699 2.282948 4.45
48
+ H H4 1 0.26448755 0.29975452 0.85832289 1 0.134425 -0.000294 0.923527 0.0 0.140142 -0.000289 0.98542 0.0 0.144723 -0.000308 0.980399 0.0 0.125617 0.136686 -0.000258 0.989123 0.0
49
+ H H5 1 0.42256269 0.70035915 0.14161175 1 0.134006 -0.000294 0.921542 0.0 0.140333 -0.00029 0.983009 0.0 0.14495 -0.00031 0.977945 0.0 0.12577 0.136892 -0.000259 0.986727 0.0
50
+ H H6 1 0.76448566 0.85832187 0.29975343 1 0.134408 -0.000293 0.92352 0.0 0.140139 -0.000289 0.9854 0.0 0.14472 -0.000308 0.980379 0.0 0.125623 0.136685 -0.000258 0.989105 0.0
51
+ H H7 1 0.92256119 0.14161093 0.70036037 1 0.133986 -0.000294 0.921559 0.0 0.140324 -0.00029 0.983021 0.0 0.144944 -0.000309 0.977954 0.0 0.125773 0.136883 -0.000259 0.986734 0.0
52
+ H H8 1 0.68488284 0.41508675 0.88327048 1 0.125561 -0.000248 0.940289 0.0 0.132256 -0.000197 1.006247 0.0 0.135896 -0.000243 1.002563 0.0 0.122318 0.129589 -0.00014 1.008872 0.0
53
+ H H9 1 0.98373508 0.58453851 0.11709851 1 0.126255 -0.000248 0.940121 0.0 0.132598 -0.00019 1.006264 0.0 0.136319 -0.000237 1.00251 0.0 0.122487 0.129876 -0.000127 1.008938 0.0
54
+ H H10 1 0.18488212 0.88327049 0.41508864 1 0.125592 -0.00024 0.940294 0.0 0.13228 -0.000197 1.006245 0.0 0.135925 -0.000243 1.002565 0.0 0.122347 0.129619 -0.00014 1.008872 0.0
55
+ H H11 1 0.48373290 0.11709989 0.58453827 1 0.126242 -0.00024 0.940176 0.0 0.132589 -0.000189 1.006304 0.0 0.13631 -0.000237 1.002551 0.0 0.122484 0.129866 -0.000127 1.008977 0.0
56
+ H H12 1 0.65546028 0.54634535 0.21420770 1 0.10151 -0.000378 0.938953 0.0 0.111816 -3.3e-05 0.999708 0.0 0.114372 -0.000129 0.997856 0.0 0.110315 0.109794 6.5e-05 1.001286 0.0
57
+ H H13 1 0.41622979 0.45357816 0.78580079 1 0.101235 -0.00038 0.939297 0.0 0.11185 -2.2e-05 0.999688 0.0 0.114505 -0.000121 0.997729 0.0 0.110397 0.10978 7.8e-05 1.001338 0.0
58
+ H H14 1 0.15546769 0.21420853 0.54634439 1 0.101484 -0.000379 0.938998 0.0 0.111805 -3.3e-05 0.999747 0.0 0.11436 -0.000129 0.997894 0.0 0.110309 0.109779 6.5e-05 1.001327 0.0
59
+ H H15 1 0.91622937 0.78579835 0.45357849 1 0.10124 -0.000375 0.939235 0.0 0.111841 -2.2e-05 0.999646 0.0 0.114495 -0.000121 0.997689 0.0 0.110395 0.109771 7.8e-05 1.001298 0.0
60
+ H H16 1 0.84839260 0.46770354 0.10629387 1 0.111575 3.6e-05 0.983122 0.0 0.119002 -5.6e-05 1.049828 0.0 0.121946 -5e-05 1.048777 0.0 0.101537 0.11689 -6.2e-05 1.050714 0.0
61
+ H H17 1 0.42254188 0.53210288 0.89376127 1 0.110958 3.7e-05 0.983264 0.0 0.118446 -5.2e-05 1.049847 0.0 0.121478 -4.7e-05 1.048713 0.0 0.101321 0.116295 -5.6e-05 1.050777 0.0
62
+ H H18 1 0.34839553 0.10629492 0.46770352 1 0.111547 3.7e-05 0.983158 0.0 0.11897 -5.6e-05 1.049873 0.0 0.121912 -5e-05 1.048821 0.0 0.101518 0.116858 -6.2e-05 1.050765 0.0
63
+ H H19 1 0.92254329 0.89375969 0.53210218 1 0.110965 3.4e-05 0.983257 0.0 0.118428 -5.2e-05 1.04986 0.0 0.12146 -4.7e-05 1.048727 0.0 0.101329 0.116274 -5.6e-05 1.050797 0.0
64
+ H H20 1 0.77883078 0.21121937 0.30754207 1 0.116318 6.9e-05 0.964179 0.0 0.120127 -1e-06 1.031573 0.0 0.124409 0.0 1.028397 0.0 0.104556 0.11703 -0.0 1.034008 0.0
65
+ H H21 1 0.29791668 0.78868702 0.69256796 1 0.11654 7.5e-05 0.963746 0.0 0.119695 -0.0 1.031858 0.0 0.123992 1e-06 1.028687 0.0 0.104182 0.116598 2e-06 1.034276 0.0
66
+ H H22 1 0.27883076 0.30754290 0.21121868 1 0.116333 7.2e-05 0.964149 0.0 0.120132 -1e-06 1.031562 0.0 0.124429 0.0 1.028368 0.0 0.104554 0.117037 -0.0 1.033998 0.0
67
+ H H23 1 0.79791087 0.69257168 0.78868707 1 0.116536 7.3e-05 0.963778 0.0 0.119697 -0.0 1.031881 0.0 0.124017 1e-06 1.028682 0.0 0.104192 0.116602 2e-06 1.034292 0.0
68
+ H H24 1 0.57358578 0.29053820 0.41291793 1 0.103824 -0.000699 0.948931 0.0 0.113298 -0.000584 1.009621 0.0 0.115561 -0.00061 1.00944 0.0 0.107369 0.11155 -0.000546 1.009916 0.0
69
+ H H25 1 0.27740370 0.70946482 0.58715573 1 0.103977 -0.000703 0.947532 0.0 0.113019 -0.00059 1.0086 0.0 0.115287 -0.000614 1.008438 0.0 0.10742 0.111284 -0.000553 1.008868 0.0
70
+ H H26 1 0.07359060 0.41291837 0.29053802 1 0.103852 -0.000701 0.948944 0.0 0.113298 -0.000584 1.009666 0.0 0.115559 -0.00061 1.00949 0.0 0.107367 0.111545 -0.000546 1.009976 0.0
71
+ H H27 1 0.77740018 0.58715718 0.70946686 1 0.103976 -0.000699 0.947563 0.0 0.11302 -0.000589 1.008616 0.0 0.115288 -0.000614 1.008453 0.0 0.107422 0.111284 -0.000553 1.008885 0.0
72
+ H H28 1 0.04297169 0.23684390 0.16736177 1 0.310504 6.7e-05 0.908263 0.0 0.287791 0.000107 0.97928 0.0 0.296148 7.4e-05 0.972275 0.0 0.318231 0.281874 0.000161 0.98425 0.0
73
+ H H29 1 0.44695103 0.76308067 0.83275800 1 0.310618 7e-05 0.905135 0.0 0.288189 0.000111 0.975775 0.0 0.296537 7.9e-05 0.968727 0.0 0.318175 0.28228 0.000164 0.98074 0.0
74
+ H H30 1 0.54297444 0.16735872 0.23684460 1 0.310495 6.7e-05 0.908325 0.0 0.287765 0.000107 0.979339 0.0 0.296124 7.4e-05 0.972329 0.0 0.318214 0.281849 0.000161 0.984304 0.0
75
+ H H31 1 0.94695342 0.83275909 0.76307949 1 0.310605 7e-05 0.905099 0.0 0.288149 0.000111 0.975762 0.0 0.296498 7.9e-05 0.968708 0.0 0.318142 0.282246 0.000164 0.980717 0.0
76
+ C C32 1 0.97639609 0.36089966 0.85872453 1 -0.077711 0.001889 3.762186 0.002 -0.057277 0.001407 4.006693 0.001 -0.072553 0.000738 4.0309 0.001 -0.019059 -0.047785 0.002188 3.990872 0.002
77
+ C C33 1 0.19628734 0.63897468 0.14141443 1 -0.077309 0.001836 3.766284 0.002 -0.056647 0.001397 4.010267 0.001 -0.071886 0.000705 4.034509 0.001 -0.019267 -0.047146 0.002208 3.994405 0.002
78
+ C C34 1 0.47639643 0.85872447 0.36089961 1 -0.077749 0.001913 3.762198 0.002 -0.057309 0.001407 4.006714 0.001 -0.072587 0.000736 4.03092 0.001 -0.019079 -0.047814 0.002188 3.990902 0.002
79
+ C C35 1 0.69628836 0.14141482 0.63897306 1 -0.077308 0.001894 3.766283 0.002 -0.056674 0.001396 4.010296 0.001 -0.071915 0.000712 4.034539 0.001 -0.019279 -0.047174 0.002209 3.994435 0.002
80
+ C C36 1 0.13231599 0.31702793 0.89924051 1 -0.044002 0.001409 3.690235 0.001 -0.086625 0.002317 3.949083 0.002 -0.077612 0.001779 3.964388 0.002 -0.054806 -0.092096 0.003066 3.938667 0.002
81
+ C C37 1 0.34865657 0.68296185 0.10079348 1 -0.044481 0.001438 3.690437 0.001 -0.088111 0.002313 3.949511 0.002 -0.079132 0.001786 3.964854 0.002 -0.055477 -0.093585 0.003053 3.939098 0.002
82
+ C C38 1 0.63231627 0.89924042 0.31702737 1 -0.04396 0.001382 3.690256 0.001 -0.086611 0.002317 3.949126 0.002 -0.077596 0.001782 3.964428 0.002 -0.054814 -0.092082 0.003066 3.938715 0.002
83
+ C C39 1 0.84865675 0.10079347 0.68295992 1 -0.044325 0.001381 3.69045 0.001 -0.087968 0.002315 3.949515 0.002 -0.078986 0.00178 3.964864 0.002 -0.05542 -0.093438 0.003053 3.939094 0.002
84
+ C C40 1 0.12169800 0.29313585 0.99217109 1 -0.027824 -0.000272 3.631298 0.0 -0.034178 9.7e-05 3.890119 0.0 -0.044826 -0.000131 3.911348 0.0 0.077031 -0.027523 0.000342 3.87592 0.0
85
+ C C41 1 0.40688484 0.70684784 0.00785142 1 -0.026257 -0.000354 3.630771 0.0 -0.031925 2.8e-05 3.889346 0.0 -0.042598 -0.0002 3.910685 0.0 0.078312 -0.025274 0.000279 3.875088 0.0
86
+ C C42 1 0.62169446 0.99217052 0.29313646 1 -0.027843 -0.000254 3.631366 0.0 -0.034196 9.8e-05 3.890196 0.0 -0.044843 -0.000139 3.911426 0.0 0.07702 -0.027543 0.000342 3.875997 0.0
87
+ C C43 1 0.90688598 0.00785162 0.70684610 1 -0.026454 -0.000289 3.630967 0.0 -0.032073 2.5e-05 3.889495 0.0 -0.042765 -0.000196 3.910862 0.0 0.078263 -0.025423 0.000279 3.875244 0.0
88
+ C C44 1 0.95244260 0.31257838 0.05116192 1 0.232412 0.001071 3.716048 0.001 0.203633 0.001625 3.978906 0.001 0.221506 0.001219 3.995777 0.001 0.143462 0.191933 0.002443 3.967192 0.002
89
+ C C45 1 0.31613279 0.68727706 0.94895271 1 0.232865 0.001234 3.713924 0.001 0.203325 0.001788 3.977426 0.001 0.221128 0.001359 3.994349 0.001 0.143573 0.191719 0.002564 3.965629 0.002
90
+ C C46 1 0.45244084 0.05116030 0.31257792 1 0.232423 0.001056 3.715986 0.001 0.20362 0.001625 3.978807 0.001 0.221491 0.001221 3.99568 0.001 0.143479 0.19193 0.002443 3.967079 0.002
91
+ C C47 1 0.81613106 0.94895455 0.68727580 1 0.232961 0.001197 3.713926 0.001 0.203376 0.001788 3.977429 0.001 0.221184 0.001356 3.994352 0.001 0.143591 0.191765 0.002564 3.965643 0.002
92
+ C C48 1 0.79790797 0.35897893 0.00570719 1 -0.020501 -0.000432 3.637335 0.0 -0.025028 -0.000146 3.899571 0.0 -0.034552 -0.000331 3.9189 0.0 0.0799 -0.019104 -1.1e-05 3.886722 0.0
93
+ C C49 1 0.16276274 0.64075954 0.99452200 1 -0.020615 -0.000492 3.637303 0.0 -0.025094 -0.00018 3.899847 0.0 -0.03453 -0.000382 3.919121 0.0 0.079669 -0.019233 -3.5e-05 3.887013 0.0
94
+ C C50 1 0.29790469 0.00570705 0.35897898 1 -0.020496 -0.0004 3.637282 0.0 -0.024989 -0.000145 3.899452 0.0 -0.034511 -0.000338 3.918783 0.0 0.079936 -0.019073 -1.1e-05 3.886615 0.0
95
+ C C51 1 0.66276094 0.99452252 0.64075942 1 -0.020496 -0.000423 3.637358 0.0 -0.024994 -0.000179 3.899916 0.0 -0.034428 -0.000381 3.919186 0.0 0.07972 -0.019134 -3.5e-05 3.887081 0.0
96
+ C C52 1 0.80953587 0.38302943 0.91322351 1 -0.030555 0.001167 3.669418 0.001 -0.074915 0.001863 3.924983 0.002 -0.064205 0.001465 3.937692 0.001 -0.052592 -0.081599 0.002394 3.916334 0.002
97
+ C C53 1 0.10611131 0.61671442 0.08701971 1 -0.0315 0.001311 3.672773 0.001 -0.075468 0.002024 3.927757 0.002 -0.064882 0.001584 3.940473 0.001 -0.052703 -0.082066 0.00265 3.919101 0.002
98
+ C C54 1 0.30953455 0.91322405 0.38302986 1 -0.030602 0.001125 3.669437 0.001 -0.07496 0.001863 3.924976 0.002 -0.064263 0.001468 3.937701 0.001 -0.05261 -0.081651 0.002394 3.916341 0.002
99
+ C C55 1 0.60610883 0.08702130 0.61671313 1 -0.031542 0.001237 3.672838 0.001 -0.07549 0.002025 3.927818 0.002 -0.064904 0.001578 3.940538 0.001 -0.052715 -0.082082 0.00265 3.919156 0.002
100
+ C C56 1 0.98322939 0.37949025 0.76027083 1 0.691642 0.010062 3.874178 0.011 0.642748 0.017469 4.159644 0.017 0.679818 0.01352 4.154365 0.014 0.236528 0.616929 0.021372 4.16179 0.02
101
+ C C57 1 0.12349599 0.62036759 0.23989817 1 0.69227 0.010185 3.875987 0.011 0.643508 0.01764 4.160772 0.017 0.680537 0.01363 4.155511 0.014 0.23716 0.617689 0.021621 4.162949 0.02
102
+ C C58 1 0.48322912 0.76027117 0.37949123 1 0.69179 0.010062 3.874099 0.011 0.642882 0.017467 4.159578 0.017 0.679955 0.013518 4.154297 0.014 0.236609 0.61705 0.02137 4.161743 0.02
103
+ C C59 1 0.62349702 0.23989781 0.62036698 1 0.692303 0.010178 3.875998 0.011 0.64356 0.017641 4.160767 0.017 0.68059 0.01363 4.155503 0.014 0.237185 0.617735 0.021623 4.162951 0.02
104
+ C C60 1 0.60283905 0.42316134 0.32033180 1 -0.080402 -0.005674 3.773785 -0.004 -0.059894 -0.003853 4.010768 -0.002 -0.0715 -0.004486 4.034483 -0.002 -0.018141 -0.052355 -0.003341 3.995542 -0.003
105
+ C C61 1 0.34656401 0.57680358 0.67972006 1 -0.079925 -0.005804 3.774524 -0.004 -0.060679 -0.003983 4.012504 -0.003 -0.072182 -0.004584 4.036104 -0.003 -0.018149 -0.053176 -0.003546 3.997329 -0.003
106
+ C C62 1 0.10284479 0.32033250 0.42316107 1 -0.080463 -0.005691 3.773828 -0.004 -0.059882 -0.003853 4.01075 -0.002 -0.07149 -0.004485 4.03447 -0.002 -0.018122 -0.052334 -0.003342 3.995511 -0.003
107
+ C C63 1 0.84656274 0.67971969 0.57680518 1 -0.079924 -0.005763 3.774439 -0.004 -0.060677 -0.003982 4.012417 -0.003 -0.072177 -0.004581 4.036013 -0.003 -0.018156 -0.053166 -0.003546 3.997241 -0.003
108
+ C C64 1 0.68030245 0.47292413 0.23383463 1 -0.040378 0.005181 3.725221 0.004 -0.066684 0.005282 3.980877 0.004 -0.064061 0.004415 4.001551 0.004 -0.076593 -0.068411 0.00673 3.967226 0.005
109
+ C C65 1 0.38729973 0.52699648 0.76619904 1 -0.041323 0.005337 3.727436 0.005 -0.067748 0.005436 3.983333 0.004 -0.065213 0.004516 4.003982 0.004 -0.076921 -0.069437 0.006983 3.969683 0.005
110
+ C C66 1 0.18030847 0.23383475 0.47292362 1 -0.040325 0.005197 3.72538 0.005 -0.066678 0.005281 3.98104 0.004 -0.064053 0.004416 4.001715 0.004 -0.076586 -0.068403 0.00673 3.967381 0.005
111
+ C C67 1 0.88729820 0.76619806 0.52699680 1 -0.04129 0.005283 3.727329 0.005 -0.067707 0.005435 3.983225 0.004 -0.065174 0.004513 4.003876 0.004 -0.076908 -0.069397 0.006982 3.969574 0.005
112
+ C C68 1 0.78769234 0.42909271 0.17341732 1 -0.176768 -0.004388 3.724601 -0.003 -0.198362 -0.002347 3.981024 -0.002 -0.206712 -0.002771 4.00405 -0.002 -0.100462 -0.192802 -0.00233 3.965589 -0.002
113
+ C C69 1 0.39043557 0.57076676 0.82664580 1 -0.174346 -0.004463 3.724506 -0.003 -0.196237 -0.00234 3.980363 -0.002 -0.204629 -0.002791 4.003355 -0.002 -0.100044 -0.190658 -0.002292 3.964965 -0.002
114
+ C C70 1 0.28769475 0.17341753 0.42909281 1 -0.176779 -0.004415 3.724707 -0.003 -0.198365 -0.002346 3.981121 -0.002 -0.206713 -0.002775 4.004146 -0.002 -0.100467 -0.192814 -0.00233 3.965692 -0.002
115
+ C C71 1 0.89043538 0.82664482 0.57076604 1 -0.174313 -0.004392 3.724429 -0.003 -0.196175 -0.00234 3.980334 -0.002 -0.204568 -0.002789 4.003328 -0.002 -0.100001 -0.190597 -0.002291 3.964943 -0.002
116
+ C C72 1 0.82374149 0.33443976 0.20021677 1 0.252457 0.004971 3.778362 0.004 0.244204 0.005248 4.033222 0.004 0.253839 0.004302 4.05535 0.004 0.097602 0.23767 0.006918 4.018045 0.006
117
+ C C73 1 0.35860239 0.66541277 0.79987713 1 0.250922 0.005018 3.781881 0.005 0.243284 0.00526 4.035739 0.004 0.252907 0.00431 4.057902 0.004 0.09797 0.23676 0.006931 4.020515 0.006
118
+ C C74 1 0.32374078 0.20021684 0.33443992 1 0.252468 0.004992 3.778398 0.004 0.244209 0.005248 4.033198 0.004 0.253843 0.004306 4.055334 0.004 0.097601 0.237686 0.006918 4.018006 0.006
119
+ C C75 1 0.85860068 0.79987754 0.66541196 1 0.251001 0.004981 3.781875 0.004 0.243287 0.00526 4.035798 0.004 0.252909 0.00431 4.057968 0.004 0.097953 0.236759 0.006931 4.020576 0.006
120
+ C C76 1 0.74820162 0.28442397 0.28710690 1 -0.141831 -0.004084 3.685143 -0.003 -0.165944 -0.001925 3.946688 -0.001 -0.172175 -0.002446 3.965891 -0.002 -0.090219 -0.161752 -0.001789 3.933869 -0.002
121
+ C C77 1 0.32006200 0.71547918 0.71298405 1 -0.141336 -0.00413 3.686221 -0.003 -0.164975 -0.001897 3.947023 -0.001 -0.171202 -0.00243 3.966279 -0.002 -0.089599 -0.160755 -0.00177 3.934125 -0.002
122
+ C C78 1 0.24820517 0.28710722 0.28442313 1 -0.141819 -0.004116 3.685117 -0.003 -0.165925 -0.001923 3.946653 -0.001 -0.172168 -0.002451 3.965848 -0.002 -0.090182 -0.161735 -0.001789 3.933836 -0.002
123
+ C C79 1 0.82005807 0.71298626 0.71548040 1 -0.14134 -0.004078 3.686329 -0.003 -0.164978 -0.001896 3.947155 -0.001 -0.171221 -0.002429 3.966396 -0.002 -0.089636 -0.160755 -0.00177 3.93425 -0.002
124
+ C C80 1 0.63570575 0.32872960 0.34593657 1 -0.029264 0.004956 3.701877 0.005 -0.052583 0.00484 3.94914 0.004 -0.049885 0.003926 3.969487 0.004 -0.07274 -0.054383 0.006459 3.935649 0.006
125
+ C C81 1 0.31070797 0.67123348 0.65412827 1 -0.02963 0.004941 3.699561 0.005 -0.052256 0.004726 3.947129 0.004 -0.049618 0.003874 3.967474 0.004 -0.073064 -0.054014 0.006233 3.933648 0.005
126
+ C C82 1 0.13571135 0.34593771 0.32872858 1 -0.029255 0.004977 3.701888 0.005 -0.052582 0.00484 3.949139 0.004 -0.049885 0.003928 3.969489 0.004 -0.072758 -0.054387 0.00646 3.935656 0.006
127
+ C C83 1 0.81070560 0.65412907 0.67123582 1 -0.029708 0.004899 3.699714 0.005 -0.052321 0.004725 3.947269 0.004 -0.049685 0.003872 3.967619 0.004 -0.073077 -0.054074 0.006233 3.93378 0.005
128
+ C C84 1 0.48649570 0.46979904 0.38374632 1 0.697384 0.018743 3.823749 0.018 0.641145 0.031335 4.11191 0.027 0.681277 0.023122 4.101246 0.021 0.237954 0.61195 0.040326 4.119202 0.034
129
+ C C85 1 0.34009713 0.53018192 0.61634489 1 0.696074 0.018682 3.826378 0.018 0.641106 0.031254 4.11309 0.027 0.68113 0.023099 4.102582 0.021 0.23822 0.612013 0.040187 4.120221 0.034
130
+ C C86 1 0.98649857 0.38374635 0.46979880 1 0.69744 0.018742 3.823653 0.018 0.641145 0.031334 4.111859 0.027 0.681275 0.023123 4.1012 0.021 0.23795 0.611945 0.040325 4.119152 0.034
131
+ C C87 1 0.84009541 0.61634290 0.53018438 1 0.696098 0.018684 3.826409 0.018 0.641129 0.031252 4.113118 0.027 0.681149 0.023097 4.10261 0.021 0.238207 0.612017 0.040185 4.120273 0.034
132
+ N N88 1 0.29358746 0.24892899 0.02675335 1 0.510171 0.000434 3.900641 0.0 0.538514 0.00054 4.199726 0.001 0.561044 0.000263 4.207659 0.0 0.049532 0.523328 0.00111 4.19453 0.001
133
+ N N89 1 0.56889334 0.75121033 0.97313829 1 0.509215 0.00035 3.903689 0.0 0.536757 0.000435 4.203756 0.0 0.559276 0.00021 4.211763 0.0 0.048577 0.521603 0.000911 4.198475 0.001
134
+ N N90 1 0.79358676 0.02675270 0.24892935 1 0.510079 0.000429 3.900729 0.0 0.538422 0.00054 4.199811 0.001 0.560952 0.000263 4.207745 0.0 0.0495 0.523239 0.00111 4.194609 0.001
135
+ N N91 1 0.06889284 0.97313937 0.75120970 1 0.509223 0.000334 3.903703 0.0 0.536752 0.000435 4.203774 0.0 0.559276 0.000209 4.211783 0.0 0.048539 0.521589 0.000911 4.198503 0.001
136
+ N N92 1 0.60962366 0.37141248 0.05597436 1 0.511957 0.00036 3.924688 0.0 0.533304 0.000397 4.235422 0.0 0.555574 0.000202 4.243446 0.0 0.05271 0.518244 0.000886 4.230143 0.001
137
+ N N93 1 0.03727163 0.62816894 0.94431983 1 0.510699 0.000206 3.926285 0.0 0.531651 0.000206 4.237625 0.0 0.553945 0.000109 4.245588 0.0 0.051685 0.516668 0.000474 4.232272 0.0
138
+ N N94 1 0.10961956 0.05597545 0.37141128 1 0.511938 0.000362 3.924627 0.0 0.533347 0.000397 4.235266 0.0 0.555617 0.000202 4.243288 0.0 0.052651 0.518291 0.000887 4.229984 0.001
139
+ N N95 1 0.53726807 0.94432124 0.62816897 1 0.510642 0.000195 3.926396 0.0 0.531615 0.000205 4.237724 0.0 0.553908 0.000109 4.245687 0.0 0.051678 0.516643 0.000474 4.23236 0.0
140
+ N N96 1 0.94317120 0.28949708 0.14166909 1 -0.377729 1e-06 3.388169 0.0 -0.331637 0.000775 3.640542 0.0 -0.355147 0.000597 3.652968 0.0 -0.388471 -0.315134 0.000898 3.631156 0.0
141
+ N N97 1 0.37428283 0.71036568 0.85843265 1 -0.377336 -5.9e-05 3.384007 0.0 -0.331905 0.000669 3.636626 0.0 -0.355226 0.000487 3.648803 0.0 -0.388765 -0.315562 0.000798 3.627489 0.0
142
+ N N98 1 0.44317042 0.14166822 0.28949623 1 -0.377703 -1e-06 3.388058 0.0 -0.331585 0.000774 3.640455 0.0 -0.355082 0.0006 3.652854 0.0 -0.388472 -0.315085 0.000899 3.631059 0.0
143
+ N N99 1 0.87428222 0.85843355 0.71036415 1 -0.37754 -6.6e-05 3.384008 0.0 -0.332007 0.000669 3.636577 0.0 -0.355327 0.000488 3.64875 0.0 -0.388814 -0.315668 0.000798 3.627446 0.0
144
+ O O100 1 0.44331872 0.25981075 0.97436424 1 -0.362842 0.00037 1.702838 0.0 -0.352424 0.00053 1.896433 0.001 -0.363746 0.00031 1.892416 0.0 -0.144119 -0.345008 0.001064 1.899435 0.001
145
+ O O101 1 0.67727619 0.74038524 0.02540418 1 -0.361321 0.000296 1.703917 0.0 -0.350905 0.000426 1.897852 0.0 -0.36222 0.000256 1.893894 0.0 -0.143274 -0.343464 0.000873 1.900788 0.001
146
+ O O102 1 0.94331746 0.97436420 0.25981099 1 -0.362777 0.00037 1.702881 0.0 -0.352379 0.00053 1.896488 0.001 -0.3637 0.00031 1.892473 0.0 -0.144103 -0.344964 0.001064 1.899489 0.001
147
+ O O103 1 0.17727276 0.02540303 0.74038890 1 -0.361253 0.000323 1.70396 0.0 -0.350853 0.000424 1.897918 0.0 -0.362165 0.000262 1.893957 0.0 -0.143221 -0.34341 0.000873 1.900855 0.001
148
+ O O104 1 0.28300605 0.20168374 0.10798487 1 -0.36372 6.1e-05 1.760378 0.0 -0.34815 0.000247 1.97015 0.0 -0.357658 2e-06 1.963326 0.0 -0.132707 -0.34189 0.000666 1.975085 0.001
149
+ O O105 1 0.59196225 0.79852897 0.89192428 1 -0.36517 5.4e-05 1.761184 0.0 -0.348796 0.000209 1.970709 0.0 -0.358307 -9e-06 1.963842 0.0 -0.13314 -0.342487 0.000556 1.975621 0.001
150
+ O O106 1 0.78300125 0.10798554 0.20168508 1 -0.363696 7.2e-05 1.760413 0.0 -0.3481 0.000248 1.970164 0.0 -0.357609 3e-06 1.96334 0.0 -0.132674 -0.341838 0.000666 1.975093 0.001
151
+ O O107 1 0.09196092 0.89192400 0.79852879 1 -0.365184 3.7e-05 1.761068 0.0 -0.348812 0.000211 1.97061 0.0 -0.358322 -1.4e-05 1.963737 0.0 -0.133146 -0.342499 0.000556 1.975521 0.001
152
+ O O108 1 0.56541285 0.30873947 0.12398395 1 -0.344958 -0.000265 1.836533 0.0 -0.323872 -8.6e-05 2.059142 0.0 -0.336007 -0.000291 2.055905 0.0 -0.104918 -0.315707 0.000157 2.061558 0.0
153
+ O O109 1 0.99780669 0.69086889 0.87644767 1 -0.344381 -0.00011 1.83797 0.0 -0.322441 2.4e-05 2.059764 0.0 -0.334873 -0.000127 2.056839 0.0 -0.104224 -0.31421 0.000185 2.062087 0.0
154
+ O O110 1 0.06541419 0.12398834 0.30873853 1 -0.344983 -0.000248 1.836427 0.0 -0.323996 -8.7e-05 2.059058 0.0 -0.336128 -0.00029 2.055814 0.0 -0.104956 -0.315828 0.000157 2.061466 0.0
155
+ O O111 1 0.49780367 0.87644758 0.69087145 1 -0.344396 -0.000108 1.837965 0.0 -0.322463 2.4e-05 2.059745 0.0 -0.334894 -0.000124 2.056815 0.0 -0.104228 -0.31423 0.000185 2.062068 0.0
156
+ O O112 1 0.50195537 0.44237974 0.02635870 1 -0.36922 0.000353 1.736345 0.0 -0.356681 0.00037 1.945718 0.0 -0.369242 0.000285 1.942386 0.0 -0.137052 -0.348454 0.000761 1.948187 0.001
157
+ O O113 1 0.97167338 0.55702244 0.97390398 1 -0.368788 0.00014 1.735668 0.0 -0.356269 0.000154 1.94526 0.0 -0.368819 0.000125 1.941848 0.0 -0.136357 -0.347914 0.000371 1.94768 0.0
158
+ O O114 1 0.00194645 0.02635901 0.44237444 1 -0.369184 0.000342 1.736385 0.0 -0.356626 0.000372 1.945694 0.0 -0.369186 0.000284 1.942362 0.0 -0.136993 -0.348403 0.000761 1.948172 0.001
159
+ O O115 1 0.47167063 0.97390351 0.55702346 1 -0.368742 0.000151 1.735807 0.0 -0.35623 0.000154 1.945398 0.0 -0.368778 0.000125 1.941986 0.0 -0.136329 -0.34788 0.000371 1.94782 0.0
160
+ O O116 1 0.82849014 0.41190371 0.73145247 1 -0.659955 0.043467 2.048646 0.03 -0.594654 0.051111 2.32416 0.032 -0.628327 0.044358 2.307372 0.026 -0.311531 -0.568886 0.058003 2.334594 0.039
161
+ O O117 1 0.97213114 0.58815813 0.26881606 1 -0.660713 0.043575 2.051773 0.03 -0.594854 0.051282 2.326741 0.032 -0.628434 0.044462 2.309874 0.026 -0.311608 -0.569169 0.058287 2.337284 0.039
162
+ O O118 1 0.32849277 0.73145158 0.41190398 1 -0.659991 0.04347 2.048691 0.03 -0.594663 0.051109 2.324182 0.032 -0.628335 0.044356 2.307378 0.026 -0.311524 -0.568881 0.058 2.334607 0.039
163
+ O O119 1 0.47213130 0.26881670 0.58815776 1 -0.660674 0.043578 2.051716 0.03 -0.594844 0.051281 2.326695 0.032 -0.628424 0.044462 2.309827 0.026 -0.311597 -0.569157 0.058285 2.337245 0.039
164
+ O O120 1 0.14015253 0.36140748 0.71349055 1 -0.646702 0.035103 2.04187 0.023 -0.583595 0.042744 2.306725 0.026 -0.616164 0.037396 2.29118 0.022 -0.304933 -0.558921 0.048226 2.31635 0.032
165
+ O O121 1 0.21603641 0.63822069 0.28659697 1 -0.647185 0.035054 2.041261 0.023 -0.584622 0.042659 2.306545 0.026 -0.617192 0.037312 2.290975 0.021 -0.305558 -0.559964 0.048144 2.316221 0.032
166
+ O O122 1 0.64015297 0.71349098 0.36140934 1 -0.646764 0.035101 2.041823 0.023 -0.583649 0.042744 2.306678 0.026 -0.61622 0.037397 2.291134 0.022 -0.304982 -0.558969 0.048225 2.316306 0.032
167
+ O O123 1 0.71603714 0.28659625 0.63822092 1 -0.647236 0.035059 2.041302 0.023 -0.584672 0.042661 2.306577 0.026 -0.617236 0.037313 2.291004 0.021 -0.305575 -0.560011 0.048144 2.316253 0.032
168
+ O O124 1 0.51769571 0.54763006 0.37916148 1 -0.7084 0.06295 2.137062 0.036 -0.630993 0.079154 2.438591 0.045 -0.6665 0.07127 2.415994 0.039 -0.303758 -0.60408 0.086823 2.453598 0.052
169
+ O O125 1 0.44442110 0.45229300 0.62095843 1 -0.709431 0.063066 2.136641 0.036 -0.631609 0.079171 2.436539 0.045 -0.667217 0.071348 2.414179 0.038 -0.304623 -0.604684 0.08672 2.451546 0.052
170
+ O O126 1 0.01769508 0.37916184 0.54763091 1 -0.708409 0.06295 2.136975 0.036 -0.630994 0.079154 2.438551 0.045 -0.666481 0.071268 2.41592 0.039 -0.303761 -0.604076 0.086823 2.453553 0.052
171
+ O O127 1 0.94442074 0.62095432 0.45229619 1 -0.709492 0.063069 2.136533 0.036 -0.631624 0.079168 2.436399 0.045 -0.667227 0.071345 2.414031 0.038 -0.304654 -0.604696 0.086718 2.451415 0.052
172
+ O O128 1 0.35109313 0.43623577 0.43940830 1 -0.672358 0.040935 2.09867 0.022 -0.60733 0.056457 2.384653 0.033 -0.639795 0.049741 2.368013 0.027 -0.29337 -0.582865 0.063316 2.395685 0.039
173
+ O O129 1 0.22679406 0.56377215 0.56069368 1 -0.671072 0.04076 2.100212 0.022 -0.606549 0.056198 2.385348 0.032 -0.638911 0.049561 2.368685 0.027 -0.292693 -0.582229 0.062976 2.396517 0.038
174
+ O O130 1 0.85109553 0.43940801 0.43623559 1 -0.672391 0.040936 2.098668 0.022 -0.607335 0.056458 2.384645 0.033 -0.639801 0.049741 2.368019 0.027 -0.29338 -0.582872 0.063318 2.39568 0.039
175
+ O O131 1 0.72679333 0.56069253 0.56377521 1 -0.671009 0.040754 2.100296 0.022 -0.606543 0.056196 2.385473 0.032 -0.638898 0.049558 2.368813 0.027 -0.292658 -0.582219 0.062975 2.396653 0.038
qmof_database/relaxed_structures/qmof-463115a.cif ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH16C14(N2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.99802324
5
+ _cell_length_b 9.74803048
6
+ _cell_length_c 10.82815845
7
+ _cell_angle_alpha 102.70050371
8
+ _cell_angle_beta 90.00012289
9
+ _cell_angle_gamma 89.99986224
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH16C14(N2O3)2
12
+ _chemical_formula_sum 'Cu2 H32 C28 N8 O12'
13
+ _cell_volume 823.56130694
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 0.50000104 0.49999943 0.49999950 1 0.721127 0.780553 0.726846 2.177336 0.552
33
+ Cu Cu1 1 0.99999835 0.00000127 0.00000011 1 0.721135 0.780567 -0.726892 2.177295 -0.552
34
+ H H2 1 0.47067880 0.72863596 0.73756432 1 0.280577 0.366353 -0.000149 0.977808 0.0
35
+ H H3 1 0.97067857 0.77136237 0.76243322 1 0.280568 0.366313 0.00015 0.977852 0.0
36
+ H H4 1 0.52932078 0.27136290 0.26243560 1 0.280565 0.366321 -0.000149 0.97785 0.0
37
+ H H5 1 0.02932225 0.22863649 0.23756578 1 0.28057 0.366328 0.00015 0.977842 0.0
38
+ H H6 1 0.30518425 0.63594977 0.70719823 1 0.27448 0.354723 9e-05 1.003267 0.0
39
+ H H7 1 0.80518384 0.86405095 0.79280136 1 0.274458 0.354678 -9e-05 1.003338 0.0
40
+ H H8 1 0.69481658 0.36405015 0.29280283 1 0.274475 0.354693 9e-05 1.003314 0.0
41
+ H H9 1 0.19481824 0.13594896 0.20719877 1 0.274461 0.354676 -9e-05 1.003337 0.0
42
+ H H10 1 0.31393659 0.21151382 0.39505740 1 0.140321 0.112361 0.00014 1.037817 0.0
43
+ H H11 1 0.81393585 0.28848404 0.10494321 1 0.140321 0.112297 -0.000139 1.037843 0.0
44
+ H H12 1 0.68606174 0.78848504 0.60494160 1 0.140322 0.112336 0.00014 1.037813 0.0
45
+ H H13 1 0.18605873 0.71151903 0.89505846 1 0.140331 0.112304 -0.00014 1.037838 0.0
46
+ H H14 1 0.52737710 0.37855788 0.75231744 1 0.120831 0.121842 0.000319 1.014784 0.001
47
+ H H15 1 0.02737267 0.12144245 0.74768193 1 0.120833 0.121865 -0.000318 1.014707 -0.001
48
+ H H16 1 0.47262498 0.62143888 0.24768114 1 0.120821 0.121874 0.000319 1.014746 0.001
49
+ H H17 1 0.97262566 0.87855852 0.25232117 1 0.120833 0.121881 -0.000318 1.014729 -0.001
50
+ H H18 1 0.39752665 0.11158724 0.75101118 1 0.123502 0.129603 0.000176 1.039673 0.0
51
+ H H19 1 0.89752229 0.38841248 0.74898958 1 0.123511 0.129603 -0.000176 1.039701 0.0
52
+ H H20 1 0.60247542 0.88840952 0.24898740 1 0.123496 0.129586 0.000176 1.039716 0.0
53
+ H H21 1 0.10247979 0.61158953 0.25100911 1 0.12352 0.1296 -0.000176 1.039754 0.0
54
+ H H22 1 0.21810930 0.98160315 0.41105873 1 0.119341 0.098401 -1.3e-05 1.014239 0.0
55
+ H H23 1 0.71810931 0.51839571 0.08893885 1 0.119337 0.098415 1.3e-05 1.014267 0.0
56
+ H H24 1 0.78188778 0.01839571 0.58893934 1 0.119326 0.098403 -1.3e-05 1.014271 0.0
57
+ H H25 1 0.28189152 0.48160524 0.91105779 1 0.11934 0.098425 1.3e-05 1.014291 0.0
58
+ H H26 1 0.24826974 0.90849977 0.67627557 1 0.102444 0.154708 -0.000409 1.035424 0.0
59
+ H H27 1 0.74826772 0.59149894 0.82372538 1 0.102469 0.154756 0.00041 1.035368 0.0
60
+ H H28 1 0.75172983 0.09149698 0.32372209 1 0.102446 0.154741 -0.000409 1.035389 0.0
61
+ H H29 1 0.25173186 0.40850096 0.17627382 1 0.102459 0.154715 0.00041 1.035379 0.0
62
+ H H30 1 0.15759103 0.79921627 0.52887076 1 0.097936 0.144892 4.4e-05 1.026522 0.0
63
+ H H31 1 0.65759162 0.70078259 0.97113008 1 0.09793 0.144886 -4.4e-05 1.026547 0.0
64
+ H H32 1 0.84240729 0.20078259 0.47112917 1 0.097944 0.144928 4.4e-05 1.026513 0.0
65
+ H H33 1 0.34240921 0.29921942 0.02886861 1 0.097939 0.144905 -4.4e-05 1.026536 0.0
66
+ C C34 1 0.35512314 0.22360192 0.49191311 1 0.145162 0.092215 -0.000803 3.895445 -0.001
67
+ C C35 1 0.85512090 0.27639482 0.00808643 1 0.145249 0.092425 0.000803 3.895366 0.001
68
+ C C36 1 0.64487644 0.77639589 0.50808569 1 0.145173 0.092278 -0.000803 3.895416 -0.001
69
+ C C37 1 0.14487618 0.72360405 0.99191534 1 0.145241 0.092419 0.000803 3.895372 0.001
70
+ C C38 1 0.46434403 0.30345826 0.67842744 1 0.004095 -0.013677 0.001255 3.964634 0.001
71
+ C C39 1 0.96434044 0.19654028 0.82157136 1 0.004107 -0.013688 -0.001255 3.964546 -0.001
72
+ C C40 1 0.53565680 0.69653849 0.32157115 1 0.004069 -0.013797 0.001255 3.964645 0.001
73
+ C C41 1 0.03565789 0.80346173 0.17842918 1 0.004066 -0.013783 -0.001255 3.964632 -0.001
74
+ C C42 1 0.12096608 0.49996012 0.46257044 1 0.092377 0.139911 0.006667 4.16778 0.003
75
+ C C43 1 0.62096599 0.00004016 0.03743127 1 0.092358 0.139875 -0.006663 4.167719 -0.003
76
+ C C44 1 0.87903725 0.50003665 0.53743370 1 0.092293 0.139857 0.006667 4.167806 0.003
77
+ C C45 1 0.37903359 0.99996186 0.96257112 1 0.092377 0.139975 -0.006663 4.167701 -0.003
78
+ C C46 1 0.40059847 0.17298005 0.67913855 1 0.001013 -0.107128 0.001965 3.887981 0.002
79
+ C C47 1 0.90059700 0.32701860 0.82086109 1 0.001007 -0.107131 -0.001965 3.887986 -0.002
80
+ C C48 1 0.59939986 0.82701775 0.32085932 1 0.001072 -0.107013 0.001965 3.888005 0.002
81
+ C C49 1 0.09940258 0.67298341 0.17913853 1 0.001039 -0.107084 -0.001965 3.888043 -0.002
82
+ C C50 1 0.95521471 0.45034876 0.41039504 1 0.098491 0.156714 0.014501 4.15478 0.016
83
+ C C51 1 0.45521504 0.04965098 0.08960894 1 0.098449 0.156681 -0.014497 4.154841 -0.016
84
+ C C52 1 0.04478862 0.54965012 0.58960951 1 0.098461 0.15673 0.014501 4.154802 0.016
85
+ C C53 1 0.54478579 0.95035104 0.91039253 1 0.09848 0.156698 -0.014498 4.154672 -0.016
86
+ C C54 1 0.25150643 0.99346945 0.51045042 1 0.009836 0.031099 0.000583 4.026261 0.001
87
+ C C55 1 0.75150514 0.50652715 0.98954827 1 0.00981 0.031007 -0.000583 4.026298 -0.001
88
+ C C56 1 0.74849315 0.00652835 0.48954744 1 0.009798 0.031026 0.000583 4.026367 0.001
89
+ C C57 1 0.24849694 0.49347381 0.01045114 1 0.009792 0.030924 -0.000583 4.026544 -0.001
90
+ C C58 1 0.21898863 0.89592520 0.57618840 1 -0.181337 -0.334237 -0.000688 3.849974 -0.001
91
+ C C59 1 0.71898686 0.60407566 0.92381109 1 -0.181344 -0.334256 0.000688 3.849864 0.001
92
+ C C60 1 0.78101220 0.10407261 0.42380947 1 -0.181308 -0.334263 -0.000688 3.849957 -0.001
93
+ C C61 1 0.28101522 0.39592845 0.07618802 1 -0.181321 -0.334177 0.000688 3.850017 0.001
94
+ N N62 1 0.43484277 0.33343339 0.56110411 1 -0.38145 -0.285809 0.043069 3.665501 0.052
95
+ N N63 1 0.93484086 0.16656415 0.93889445 1 -0.381493 -0.285868 -0.04307 3.665558 -0.052
96
+ N N64 1 0.56515806 0.66656441 0.43889469 1 -0.38148 -0.2858 0.043067 3.665524 0.052
97
+ N N65 1 0.06515746 0.83343681 0.06110496 1 -0.381496 -0.285886 -0.043068 3.665543 -0.052
98
+ N N66 1 0.33124123 0.12326247 0.55998268 1 -0.22889 0.054108 0.001313 3.824673 0.002
99
+ N N67 1 0.83123871 0.37673526 0.94001759 1 -0.228949 0.054038 -0.001313 3.824807 -0.002
100
+ N N68 1 0.66875835 0.87673534 0.44001519 1 -0.228884 0.054061 0.001313 3.824796 0.002
101
+ N N69 1 0.16876087 0.62326571 0.05998275 1 -0.228942 0.054102 -0.001313 3.824769 -0.002
102
+ O O70 1 0.26234344 0.49842736 0.41144091 1 -0.286835 -0.398418 0.063427 2.427642 0.086
103
+ O O71 1 0.76234100 0.00157374 0.08856210 1 -0.286834 -0.398395 -0.063417 2.427634 -0.086
104
+ O O72 1 0.73765989 0.50157150 0.58856178 1 -0.286787 -0.398408 0.063426 2.427617 0.086
105
+ O O73 1 0.23765858 0.99842723 0.91144008 1 -0.286835 -0.398454 -0.063419 2.427631 -0.086
106
+ O O74 1 0.42878981 0.63148904 0.71366644 1 -0.60501 -0.789753 0.005252 2.071185 0.008
107
+ O O75 1 0.92878937 0.86850936 0.78633105 1 -0.604997 -0.789674 -0.005253 2.07124 -0.008
108
+ O O76 1 0.57121102 0.36850982 0.28633256 1 -0.604995 -0.789695 0.005252 2.071244 0.008
109
+ O O77 1 0.07121271 0.13148949 0.21366795 1 -0.604991 -0.789692 -0.005252 2.071223 -0.008
110
+ O O78 1 0.90613002 0.38926244 0.30208309 1 -0.287411 -0.41815 0.012837 2.330203 0.016
111
+ O O79 1 0.40613048 0.11073843 0.19791918 1 -0.287395 -0.418141 -0.012831 2.33028 -0.016
112
+ O O80 1 0.09387081 0.61074064 0.69792043 1 -0.287386 -0.418143 0.012838 2.330263 0.016
113
+ O O81 1 0.59386910 0.88926044 0.80208259 1 -0.287412 -0.418156 -0.012832 2.330144 -0.016
qmof_database/relaxed_structures/qmof-4e25873.cif ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SrCoP2H8(CO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.92837881
5
+ _cell_length_b 7.99588064
6
+ _cell_length_c 8.59062949
7
+ _cell_angle_alpha 84.72201967
8
+ _cell_angle_beta 62.52287149
9
+ _cell_angle_gamma 78.49631573
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SrCoP2H8(CO4)2
12
+ _chemical_formula_sum 'Sr2 Co2 P4 H16 C4 O16'
13
+ _cell_volume 473.45840829
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
+ Sr Sr0 1 0.03610257 0.24995062 0.92787406 1 1.634823 0.000438 1.120831 0.0 1.505612 0.000142 1.484134 0.0 1.539123 0.00044 1.44304 0.0 0.994443 1.481296 -0.000275 1.512474 0.0
45
+ Sr Sr1 1 0.96389802 0.75005062 0.07212631 1 1.634804 0.000443 1.120863 0.0 1.505583 0.000143 1.48417 0.0 1.539098 0.000439 1.443074 0.0 0.994441 1.481282 -0.000274 1.512482 0.0
46
+ Co Co2 1 0.49901812 0.74986511 0.00185170 1 1.19133 -2.815796 1.816096 -2.573 1.15216 -2.839156 2.235329 -2.64 1.229827 -2.878159 2.161267 -2.715 0.700668 1.08221 -2.800998 2.29893 -2.569
47
+ Co Co3 1 0.50098165 0.25013615 0.99814806 1 1.191312 -2.815796 1.816084 -2.573 1.15214 -2.839153 2.235314 -2.64 1.229815 -2.878157 2.161251 -2.715 0.70066 1.082193 -2.800964 2.298925 -2.569
48
+ P P4 1 0.39108086 0.56120773 0.77820607 1 1.498895 -0.004321 4.872546 -0.003 1.351449 -0.00768 5.377905 -0.006 1.402143 -0.005601 5.343175 -0.005 0.327429 1.315156 -0.009662 5.399878 -0.007
49
+ P P5 1 0.83058039 0.93893574 0.77817854 1 1.497682 -0.004322 4.872051 -0.003 1.350386 -0.007695 5.377605 -0.006 1.401125 -0.00561 5.342669 -0.005 0.327265 1.314103 -0.009673 5.39959 -0.007
50
+ P P6 1 0.60891915 0.43879225 0.22179369 1 1.498822 -0.004323 4.872614 -0.003 1.351365 -0.00768 5.377983 -0.006 1.402068 -0.005602 5.343227 -0.005 0.327391 1.315073 -0.009662 5.399955 -0.007
51
+ P P7 1 0.16941927 0.06106424 0.22182299 1 1.497699 -0.004321 4.872108 -0.003 1.3504 -0.007694 5.377667 -0.006 1.401135 -0.005609 5.342729 -0.005 0.327255 1.314119 -0.009673 5.399649 -0.007
52
+ H H8 1 0.40112388 0.68977038 0.51334881 1 0.132923 -0.000358 0.923874 -0.001 0.151588 -0.000319 0.97183 -0.001 0.153159 -0.000192 0.97234 0.0 0.115029 0.150371 -0.000462 0.971783 -0.001
53
+ H H9 1 0.08511614 0.81011428 0.51336012 1 0.132274 -0.00036 0.924575 -0.001 0.15102 -0.000322 0.972508 -0.001 0.152543 -0.000194 0.973094 0.0 0.114989 0.149836 -0.000464 0.972445 -0.001
54
+ H H10 1 0.59887613 0.31022960 0.48665094 1 0.132948 -0.000358 0.923927 -0.001 0.151613 -0.000319 0.971876 -0.001 0.153185 -0.000192 0.972384 0.0 0.115043 0.150397 -0.000462 0.97183 -0.001
55
+ H H11 1 0.91488304 0.18988825 0.48664141 1 0.132285 -0.000359 0.924562 -0.001 0.15103 -0.000322 0.972497 -0.001 0.15255 -0.000194 0.973084 0.0 0.115003 0.149847 -0.000464 0.972435 -0.001
56
+ H H12 1 0.63639403 0.61841863 0.49323263 1 0.135645 0.000281 0.924101 0.0 0.153829 9.4e-05 0.973295 0.0 0.155772 9.1e-05 0.973303 0.0 0.119312 0.152344 9.7e-05 0.973548 0.0
57
+ H H13 1 0.87010686 0.88191989 0.49313664 1 0.135307 0.000283 0.924817 0.0 0.15335 9.4e-05 0.974121 0.0 0.155276 9.1e-05 0.974169 0.0 0.119498 0.151918 9.8e-05 0.974329 0.0
58
+ H H14 1 0.36360751 0.38157751 0.50676773 1 0.135637 0.00028 0.924117 0.0 0.153828 9.4e-05 0.973298 0.0 0.155759 9.1e-05 0.973319 0.0 0.119307 0.152343 9.7e-05 0.97355 0.0
59
+ H H15 1 0.12989325 0.11808391 0.50686373 1 0.135328 0.000282 0.924815 0.0 0.153346 9.4e-05 0.974155 0.0 0.155269 9.1e-05 0.974204 0.0 0.119498 0.151914 9.7e-05 0.974362 0.0
60
+ H H16 1 0.78967605 0.42072623 0.73197072 1 0.427841 0.000134 0.872395 0.0 0.398798 0.0 0.933756 0.0 0.408678 7.4e-05 0.919159 0.0 0.295413 0.391925 -8.9e-05 0.943864 0.0
61
+ H H17 1 0.47839374 0.07933492 0.73208874 1 0.42711 0.000133 0.873488 0.0 0.39856 0.0 0.93388 0.0 0.408401 7.5e-05 0.919333 0.0 0.29515 0.391717 -8.9e-05 0.943952 0.0
62
+ H H18 1 0.21032314 0.57927376 0.26802843 1 0.427851 0.000133 0.87238 0.0 0.398809 0.0 0.933738 0.0 0.408689 7.4e-05 0.919141 0.0 0.295419 0.391936 -8.9e-05 0.943846 0.0
63
+ H H19 1 0.52160605 0.92066382 0.26790863 1 0.427075 0.000133 0.873539 0.0 0.398522 0.0 0.933936 0.0 0.408364 7.5e-05 0.919389 0.0 0.295133 0.391679 -8.9e-05 0.944009 0.0
64
+ H H20 1 0.90429241 0.54703002 0.74788067 1 0.429747 0.000141 0.863456 0.0 0.403794 0.000112 0.919546 0.0 0.413943 0.000157 0.904568 0.0 0.303578 0.396492 5.2e-05 0.930321 0.0
65
+ H H21 1 0.34799073 0.95296634 0.74781586 1 0.429863 0.000138 0.863178 0.0 0.40407 0.000109 0.919023 0.0 0.414188 0.000155 0.904074 0.0 0.3037 0.396784 4.9e-05 0.929787 0.0
66
+ H H22 1 0.09570690 0.45297127 0.25211671 1 0.429761 0.00014 0.863436 0.0 0.403804 0.000112 0.919528 0.0 0.413953 0.000157 0.904551 0.0 0.303581 0.396504 5.2e-05 0.930302 0.0
67
+ H H23 1 0.65201185 0.04703236 0.25218158 1 0.429827 0.000138 0.863232 0.0 0.404063 0.000109 0.919044 0.0 0.414188 0.000155 0.904088 0.0 0.303691 0.396777 4.9e-05 0.929812 0.0
68
+ C C24 1 0.49334034 0.58289388 0.54273085 1 -0.383341 -0.003569 3.675145 -0.005 -0.403086 -0.002393 3.920096 -0.003 -0.411207 -0.00155 3.928924 -0.002 -0.153179 -0.397448 -0.003306 3.914562 -0.004
69
+ C C25 1 0.96373125 0.91717647 0.54268582 1 -0.381993 -0.003594 3.675389 -0.005 -0.401757 -0.002407 3.920328 -0.003 -0.409842 -0.001559 3.929115 -0.002 -0.153393 -0.396226 -0.003329 3.914914 -0.004
70
+ C C26 1 0.50665874 0.41710483 0.45727007 1 -0.383373 -0.003565 3.675235 -0.005 -0.403115 -0.002392 3.920172 -0.003 -0.41123 -0.00155 3.929002 -0.002 -0.153194 -0.397476 -0.003307 3.914639 -0.004
71
+ C C27 1 0.03626792 0.08282606 0.45731571 1 -0.382057 -0.003594 3.675363 -0.005 -0.401831 -0.002407 3.920348 -0.003 -0.409902 -0.001559 3.929119 -0.002 -0.153412 -0.3963 -0.003329 3.914935 -0.004
72
+ O O28 1 0.36445846 0.73841811 0.85985406 1 -0.929476 -0.042752 2.055464 -0.069 -0.860842 -0.03418 2.354606 -0.047 -0.898186 -0.026261 2.328921 -0.035 -0.385598 -0.830713 -0.041648 2.371395 -0.057
73
+ O O29 1 0.77536272 0.76176602 0.85984845 1 -0.930194 -0.042778 2.055681 -0.069 -0.861316 -0.034213 2.354701 -0.047 -0.89866 -0.026289 2.328921 -0.035 -0.385769 -0.831176 -0.041694 2.371541 -0.057
74
+ O O30 1 0.63554353 0.26158185 0.14014514 1 -0.929459 -0.042752 2.055466 -0.069 -0.860847 -0.03418 2.354672 -0.047 -0.898197 -0.02626 2.328985 -0.035 -0.385575 -0.830712 -0.04165 2.371463 -0.057
75
+ O O31 1 0.22463425 0.23823528 0.14015125 1 -0.93021 -0.042777 2.055676 -0.069 -0.861324 -0.034212 2.354683 -0.047 -0.89867 -0.026289 2.328907 -0.035 -0.385786 -0.831185 -0.041695 2.371527 -0.057
76
+ O O32 1 0.53843118 0.42902998 0.81699284 1 -0.892166 -0.039932 2.099814 -0.066 -0.826926 -0.034407 2.403749 -0.048 -0.864136 -0.027209 2.378191 -0.037 -0.365423 -0.796406 -0.041266 2.419749 -0.058
77
+ O O33 1 0.64464585 0.07138281 0.81685600 1 -0.891491 -0.039877 2.100461 -0.066 -0.826537 -0.034352 2.404007 -0.048 -0.863862 -0.027166 2.378718 -0.037 -0.365579 -0.79603 -0.041205 2.420012 -0.058
78
+ O O34 1 0.46156883 0.57097001 0.18300692 1 -0.892156 -0.039931 2.099816 -0.066 -0.826905 -0.034407 2.403746 -0.048 -0.864117 -0.027209 2.378189 -0.037 -0.365422 -0.796388 -0.041264 2.419743 -0.058
79
+ O O35 1 0.35535345 0.92861716 0.18314730 1 -0.891505 -0.039877 2.1005 -0.066 -0.826542 -0.034352 2.404034 -0.048 -0.863877 -0.027166 2.378779 -0.037 -0.365573 -0.796035 -0.041202 2.420036 -0.058
80
+ O O36 1 0.19311791 0.51066778 0.84753696 1 -0.956835 -0.002159 1.939938 -0.005 -0.869742 -0.001645 2.20544 -0.004 -0.898717 -0.000796 2.188385 -0.002 -0.470111 -0.848712 -0.002737 2.216516 -0.006
81
+ O O37 1 0.95935635 0.98930958 0.84748084 1 -0.955813 -0.002163 1.938604 -0.005 -0.868628 -0.001648 2.203759 -0.004 -0.897582 -0.000797 2.186667 -0.002 -0.469634 -0.847598 -0.002742 2.214832 -0.006
82
+ O O38 1 0.80688174 0.48933220 0.15246457 1 -0.956789 -0.00216 1.939932 -0.005 -0.869699 -0.001645 2.205438 -0.004 -0.898674 -0.000795 2.188381 -0.002 -0.470092 -0.84867 -0.002737 2.216513 -0.006
83
+ O O39 1 0.04064238 0.01068913 0.15252185 1 -0.95581 -0.002164 1.938603 -0.005 -0.868619 -0.001648 2.203758 -0.004 -0.897572 -0.000797 2.186666 -0.002 -0.469624 -0.84759 -0.002742 2.214831 -0.006
84
+ O O40 1 0.91846504 0.42636399 0.72078922 1 -0.876149 0.000215 1.761827 0.0 -0.827808 -6.9e-05 1.93077 0.0 -0.845953 0.000149 1.899993 0.0 -0.633865 -0.814806 -0.000338 1.952263 -0.001
85
+ O O41 1 0.36084329 0.07365462 0.72081734 1 -0.875933 0.000213 1.762516 0.0 -0.827906 -7e-05 1.93119 0.0 -0.845964 0.000147 1.900582 0.0 -0.633907 -0.814978 -0.000339 1.952605 -0.001
86
+ O O42 1 0.08153473 0.57363728 0.27921054 1 -0.876169 0.000217 1.761814 0.0 -0.827824 -7e-05 1.930768 0.0 -0.845969 0.000149 1.899991 0.0 -0.633874 -0.814825 -0.000337 1.952259 -0.001
87
+ O O43 1 0.63915731 0.92634409 0.27918064 1 -0.87587 0.000214 1.762611 0.0 -0.827868 -7e-05 1.931201 0.0 -0.845936 0.000148 1.900586 0.0 -0.633884 -0.814943 -0.000339 1.952615 -0.001
qmof_database/relaxed_structures/qmof-4ede352.cif ADDED
@@ -0,0 +1,82 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH3C27(Cl2O)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.24914253
5
+ _cell_length_b 16.29673762
6
+ _cell_length_c 16.29705457
7
+ _cell_angle_alpha 120.68894570
8
+ _cell_angle_beta 89.38558646
9
+ _cell_angle_gamma 89.38549901
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH3C27(Cl2O)6
12
+ _chemical_formula_sum 'Al1 H3 C27 Cl12 O6'
13
+ _cell_volume 970.24774349
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Al Al0 1 0.00005452 0.50063789 0.49926506 1 2.523385 0 0.447839 1.671149 0 2.466763 0
35
+ H H1 1 0.50003068 0.91947821 0.08039096 1 0.078984 0 0.077164 0.08265 0 1.112246 0
36
+ H H2 1 0.42428585 0.65747495 0.08019616 1 0.075291 0 0.080537 0.090165 0 1.080046 0
37
+ H H3 1 0.57543773 0.91966542 0.34238820 1 0.077362 0 0.080473 0.089816 0 1.079794 0
38
+ C C4 1 0.49203762 0.57311907 0.64425863 1 1.608016 0 0.273469 0.686594 0 4.080072 0
39
+ C C5 1 0.50003343 0.57251931 0.42742254 1 1.586874 0 0.27576 0.694324 0 4.02837 0
40
+ C C6 1 0.50812774 0.35564099 0.42678031 1 1.610417 0 0.273565 0.686694 0 4.079378 0
41
+ C C7 1 0.47692033 0.78122484 0.06616813 1 0.015123 0 -0.01653 0.089294 0 3.925047 0
42
+ C C8 1 0.49994082 0.88129800 0.11857235 1 -0.023179 0 -0.09561 -0.160231 0 3.929722 0
43
+ C C9 1 0.52289798 0.93370634 0.21864441 1 0.014354 0 -0.016745 0.088914 0 3.925208 0
44
+ C C10 1 0.53595257 0.88182469 0.26619452 1 0.05237 0 -0.092592 -0.157038 0 3.926155 0
45
+ C C11 1 0.49977395 0.78208917 0.21779929 1 -0.034474 0 -0.018416 0.082376 0 3.931445 0
46
+ C C12 1 0.46372613 0.73367561 0.11805251 1 0.053008 0 -0.093217 -0.158135 0 3.92567 0
47
+ C C13 1 0.66285267 0.19503143 0.28470585 1 0.102523 0 0.006463 0.063961 0 4.05344 0
48
+ C C14 1 0.68219530 0.09472948 0.23762035 1 0.108342 0 0.003312 0.030921 0 4.013367 0
49
+ C C15 1 0.52564644 0.04137367 0.27218354 1 0.07352 0 -0.011302 -0.026886 0 3.916201 0
50
+ C C16 1 0.36080160 0.09797193 0.36047576 1 0.093621 0 0.00376 0.032484 0 4.018678 0
51
+ C C17 1 0.36890915 0.19838533 0.41224714 1 0.119141 0 0.006322 0.062941 0 4.055226 0
52
+ C C18 1 0.51337002 0.24777821 0.37365929 1 0.153497 0 -0.019989 -0.129874 0 3.976397 0
53
+ C C19 1 0.31792837 0.76227607 0.90514909 1 0.10967 0 0.00331 0.030946 0 4.013785 0
54
+ C C20 1 0.33737162 0.71519786 0.80485560 1 0.100128 0 0.006631 0.063935 0 4.054429 0
55
+ C C21 1 0.48682170 0.62623246 0.75211438 1 0.158176 0 -0.020023 -0.129699 0 3.976341 0
56
+ C C22 1 0.63119172 0.58764638 0.80152670 1 0.115737 0 0.00576 0.062061 0 4.055607 0
57
+ C C23 1 0.63920346 0.63941192 0.90193097 1 0.096324 0 0.00372 0.033042 0 4.018483 0
58
+ C C24 1 0.47436560 0.72770878 0.95851855 1 0.069593 0 -0.011307 -0.027228 0 3.917061 0
59
+ C C25 1 0.66623403 0.64138965 0.23804356 1 0.096836 0 0.003099 0.027676 0 4.018955 0
60
+ C C26 1 0.65277257 0.58849580 0.28465054 1 0.077052 0 0.012583 0.076167 0 4.022589 0
61
+ C C27 1 0.49997339 0.62579140 0.37416282 1 0.16644 0 -0.02116 -0.145462 0 3.91614 0
62
+ C C28 1 0.34711064 0.71530031 0.41145936 1 0.075638 0 0.012396 0.075671 0 4.023071 0
63
+ C C29 1 0.33345785 0.76188587 0.35854762 1 0.098292 0 0.003219 0.027766 0 4.018832 0
64
+ C C30 1 0.49981418 0.72883379 0.27109138 1 0.089736 0 -0.008958 -0.01952 0 3.931767 0
65
+ Cl Cl31 1 0.19959277 0.26306524 0.52431161 1 -0.164023 0 0.019466 -0.019183 0 1.655154 0
66
+ Cl Cl32 1 0.82372479 0.25568062 0.23425003 1 -0.158154 0 0.018744 -0.021327 0 1.655837 0
67
+ Cl Cl33 1 0.13185233 0.04825933 0.41022432 1 -0.184825 0 0.022575 -0.029031 0 1.865867 0
68
+ Cl Cl34 1 0.91647053 0.04116030 0.13673654 1 -0.183878 0 0.025199 -0.024292 0 1.889611 0
69
+ Cl Cl35 1 0.17644289 0.76562263 0.74418809 1 -0.158934 0 0.018467 -0.021527 0 1.656237 0
70
+ Cl Cl36 1 0.08361027 0.86315044 0.95870552 1 -0.182447 0 0.025426 -0.024113 0 1.889711 0
71
+ Cl Cl37 1 0.80047611 0.47556697 0.73686036 1 -0.164396 0 0.019816 -0.018812 0 1.654752 0
72
+ Cl Cl38 1 0.86810860 0.58967277 0.95167267 1 -0.185361 0 0.022624 -0.029201 0 1.865247 0
73
+ Cl Cl39 1 0.90268232 0.59489026 0.13802782 1 -0.178219 0 0.02549 -0.024545 0 1.892234 0
74
+ Cl Cl40 1 0.82008419 0.47593153 0.22696306 1 -0.153632 0 0.012812 -0.025636 0 1.682761 0
75
+ Cl Cl41 1 0.09698863 0.86189856 0.40505119 1 -0.17942 0 0.025422 -0.024545 0 1.89201 0
76
+ Cl Cl42 1 0.17982077 0.77297899 0.52402876 1 -0.15352 0 0.012826 -0.025474 0 1.682612 0
77
+ O O43 1 0.27116053 0.39524132 0.41367535 1 -1.247814 0 -0.232572 -0.596037 0 2.390478 0
78
+ O O44 1 0.25911794 0.52048361 0.60360533 1 -1.25011 0 -0.232547 -0.600962 0 2.412585 0
79
+ O O45 1 0.26078914 0.58362979 0.47964893 1 -1.249869 0 -0.236122 -0.606743 0 2.449957 0
80
+ O O46 1 0.74105782 0.39629530 0.47942041 1 -1.249447 0 -0.232464 -0.601243 0 2.413089 0
81
+ O O47 1 0.73927365 0.52026408 0.41626860 1 -1.250308 0 -0.236433 -0.606921 0 2.449016 0
82
+ O O48 1 0.72901715 0.58622806 0.60465167 1 -1.247445 0 -0.232261 -0.595881 0 2.390718 0
qmof_database/relaxed_structures/qmof-5030fff.cif ADDED
@@ -0,0 +1,195 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn3H22C39O17
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 18.42043209
5
+ _cell_length_b 18.53349020
6
+ _cell_length_c 18.57556110
7
+ _cell_angle_alpha 109.52945899
8
+ _cell_angle_beta 109.06748903
9
+ _cell_angle_gamma 108.56117827
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn3H22C39O17
12
+ _chemical_formula_sum 'Zn6 H44 C78 O34'
13
+ _cell_volume 4955.69993474
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 0.55239045 0.49778974 0.56231917 1 1.307718 0 0.72085 0.954778 0 2.122213 0
35
+ Zn Zn1 1 0.42857756 0.50115590 0.43650163 1 1.314149 0 0.726754 0.956958 0 2.14785 0
36
+ Zn Zn2 1 0.58772053 0.07295367 0.00357009 1 1.306525 0 0.718262 0.940258 0 2.183185 0
37
+ Zn Zn3 1 0.46578411 0.95444992 0.01279384 1 1.300236 0 0.720319 0.952263 0 2.114141 0
38
+ Zn Zn4 1 0.00423588 0.06406881 0.57385779 1 1.299151 0 0.718951 0.939642 0 2.181574 0
39
+ Zn Zn5 1 0.99801390 0.92703837 0.45663882 1 1.303703 0 0.71777 0.945342 0 2.151222 0
40
+ H H6 1 0.31693206 0.72424644 0.70574566 1 0.095255 0 0.106734 0.100838 0 0.979675 0
41
+ H H7 1 0.06336348 0.05145021 0.35062987 1 0.109044 0 0.098719 0.121272 0 1.068061 0
42
+ H H8 1 0.24952511 0.27451544 0.65335979 1 0.062933 0 0.104728 0.106857 0 1.008977 0
43
+ H H9 1 0.41529771 0.21560367 0.32354168 1 0.06625 0 0.108386 0.112732 0 0.991162 0
44
+ H H10 1 0.53527875 0.46802539 0.29605900 1 0.090089 0 0.104521 0.114372 0 1.006266 0
45
+ H H11 1 0.60086684 0.50411767 0.20811165 1 0.060194 0 0.104028 0.100762 0 0.990434 0
46
+ H H12 1 0.61127886 0.38921416 0.09947519 1 0.04785 0 0.10059 0.093386 0 0.993229 0
47
+ H H13 1 0.56194827 0.24288219 0.08401386 1 0.076063 0 0.099324 0.109935 0 1.048408 0
48
+ H H14 1 0.42510467 0.10036514 0.21615208 1 0.096887 0 0.111096 0.118078 0 0.986314 0
49
+ H H15 1 0.79829318 0.67341131 0.58246541 1 0.069618 0 0.107551 0.112522 0 0.987626 0
50
+ H H16 1 0.36215194 0.58964891 0.69400352 1 0.08279 0 0.107934 0.099385 0 0.976483 0
51
+ H H17 1 0.54683372 0.71504160 0.53163356 1 0.078358 0 0.0947 0.101644 0 1.05075 0
52
+ H H18 1 0.50783568 0.82523908 0.51386029 1 0.086135 0 0.098846 0.110139 0 1.024755 0
53
+ H H19 1 0.61145194 0.94756700 0.50962363 1 0.054567 0 0.108013 0.118995 0 0.988277 0
54
+ H H20 1 0.90429093 0.79649674 0.58217131 1 0.071262 0 0.10613 0.110876 0 0.986127 0
55
+ H H21 1 0.31714165 0.89470240 0.73894185 1 0.050973 0 0.105317 0.1095 0 0.991613 0
56
+ H H22 1 0.46916198 0.19966833 0.94326173 1 0.066606 0 0.096994 0.100096 0 1.050629 0
57
+ H H23 1 0.44485757 0.32508399 0.95266397 1 0.04727 0 0.099095 0.093273 0 1.007259 0
58
+ H H24 1 0.31852937 0.30521859 0.82805352 1 0.045335 0 0.101569 0.097003 0 0.99098 0
59
+ H H25 1 0.21427409 0.16044113 0.70019772 1 0.104853 0 0.097436 0.105726 0 1.05495 0
60
+ H H26 1 0.52227728 0.71300264 0.85314434 1 0.086427 0 0.108398 0.10876 0 0.980212 0
61
+ H H27 1 0.19036957 0.87318298 0.61414487 1 0.098018 0 0.107557 0.111627 0 0.991132 0
62
+ H H28 1 0.77326206 0.13498337 0.28429220 1 0.101414 0 0.116219 0.12085 0 0.966878 0
63
+ H H29 1 0.68812872 0.76072865 0.95901237 1 0.162467 0 0.114284 0.122942 0 1.021225 0
64
+ H H30 1 0.79865930 0.81093702 0.22429132 1 0.158692 0 0.114029 0.13424 0 1.017867 0
65
+ H H31 1 0.86310731 0.10636533 0.39365244 1 0.130338 0 0.114782 0.122835 0 0.987643 0
66
+ H H32 1 0.55944364 0.88136191 0.76156468 1 0.116498 0 0.114155 0.122654 0 0.964054 0
67
+ H H33 1 0.37822825 0.37912008 0.65725887 1 0.077557 0 0.108108 0.115033 0 0.986252 0
68
+ H H34 1 0.31031993 0.27118173 0.35733440 1 0.098092 0 0.099592 0.106803 0 1.035027 0
69
+ H H35 1 0.19314019 0.13988339 0.21774932 1 0.062453 0 0.11117 0.125132 0 0.981265 0
70
+ H H36 1 0.94660453 0.97594334 0.20291825 1 0.040583 0 0.095318 0.056511 0 0.990052 0
71
+ H H37 1 0.01181532 0.92544781 0.22843474 1 0.049061 0 0.100359 0.062628 0 0.961477 0
72
+ H H38 1 0.98310146 0.85928605 0.07185712 1 0.060995 0 0.093598 0.127982 0 0.990686 0
73
+ H H39 1 0.88429125 0.82399243 0.07776011 1 0.039422 0 0.086599 0.120355 0 1.031612 0
74
+ H H40 1 0.91340487 0.90554497 0.04681028 1 0.037819 0 0.090198 0.12646 0 0.997355 0
75
+ H H41 1 0.84806816 0.06974216 0.66034276 1 0.063453 0 0.094484 0.057941 0 0.983212 0
76
+ H H42 1 0.74418957 0.06566635 0.61440758 1 0.031897 0 0.095556 0.049154 0 0.989898 0
77
+ H H43 1 0.86372308 0.19732148 0.63655546 1 0.042685 0 0.093624 0.124475 0 0.994821 0
78
+ H H44 1 0.88797787 0.12886683 0.56555756 1 0.017317 0 0.084397 0.115566 0 1.036572 0
79
+ H H45 1 0.78539338 0.12655136 0.52351910 1 0.029992 0 0.09202 0.125366 0 0.991892 0
80
+ H H46 1 0.78417995 0.01760436 0.98698088 1 0.638057 0 0.353902 0.392486 0 0.832963 0
81
+ H H47 1 0.73405446 0.60134113 0.08844959 1 0.626738 0 0.346692 0.382149 0 0.853634 0
82
+ H H48 1 0.70747985 0.71421132 0.79478559 1 0.62013 0 0.34554 0.382243 0 0.848145 0
83
+ H H49 1 0.28067026 0.71908509 0.48572768 1 0.605978 0 0.34645 0.380796 0 0.853954 0
84
+ C C50 1 0.39635964 0.38106787 0.52111154 1 1.539544 0 0.223608 0.612845 0 4.128944 0
85
+ C C51 1 0.51478659 0.81703742 0.74718305 1 0.001846 0 -0.063344 -0.07722 0 3.596974 0
86
+ C C52 1 0.42556426 0.75095994 0.66167543 1 0.017825 0 0.000483 -0.040653 0 3.639311 0
87
+ C C53 1 0.45079944 0.67615273 0.65597639 1 0.022608 0 0.013916 -0.026744 0 3.572393 0
88
+ C C54 1 0.25718080 0.22310002 0.35657691 1 0.023682 0 -0.094259 -0.112439 0 4.016068 0
89
+ C C55 1 0.19205583 0.15081546 0.27873428 1 -0.057538 0 -0.098537 -0.185309 0 4.012302 0
90
+ C C56 1 0.12108475 0.08843130 0.27628421 1 0.469864 0 0.083193 0.265828 0 4.105597 0
91
+ C C57 1 0.11695117 0.09976907 0.35220956 1 0.0102 0 -0.123058 -0.300087 0 3.97319 0
92
+ C C58 1 0.18437490 0.17398352 0.43407903 1 -0.013995 0 0.003375 0.095527 0 3.943382 0
93
+ C C59 1 0.25607223 0.23757034 0.43641253 1 -0.025106 0 -0.006131 0.04196 0 3.952916 0
94
+ C C60 1 0.32496958 0.31140649 0.51814562 1 -0.034797 0 -0.007371 -0.053936 0 3.941484 0
95
+ C C61 1 0.45103866 0.61022352 0.58386475 1 1.54379 0 0.218203 0.595947 0 4.156614 0
96
+ C C62 1 0.32399074 0.32308033 0.59542942 1 0.005648 0 -0.090896 -0.116991 0 4.016261 0
97
+ C C63 1 0.25195859 0.26401654 0.59307200 1 0.021648 0 -0.083828 -0.090067 0 4.007097 0
98
+ C C64 1 0.18367467 0.19070929 0.51517155 1 -0.037586 0 -0.015155 -0.077879 0 3.911017 0
99
+ C C65 1 0.54126618 0.41862934 0.24982537 1 -0.028864 0 -0.088851 -0.127148 0 3.971392 0
100
+ C C66 1 0.57744993 0.43863598 0.20037663 1 -0.094324 0 -0.09292 -0.086217 0 4.054529 0
101
+ C C67 1 0.58362624 0.37396029 0.13958183 1 -0.000924 0 -0.09224 -0.079764 0 4.04987 0
102
+ C C68 1 0.55551611 0.29130109 0.13023477 1 -0.035038 0 -0.093904 -0.134931 0 3.974814 0
103
+ C C69 1 0.51885160 0.26803586 0.18075092 1 -0.010428 0 0.004973 0.072643 0 3.917933 0
104
+ C C70 1 0.51041133 0.33369440 0.24087491 1 0.021922 0 0.000747 0.054631 0 3.946464 0
105
+ C C71 1 0.47354479 0.31311077 0.29248252 1 -0.007406 0 0.001047 -0.042009 0 3.921973 0
106
+ C C72 1 0.63224055 0.62818398 0.54016500 1 1.536197 0 0.226361 0.617588 0 4.104484 0
107
+ C C73 1 0.44306158 0.23035550 0.28338115 1 -0.02621 0 -0.085697 -0.108554 0 3.995329 0
108
+ C C74 1 0.44917625 0.16555483 0.22333486 1 -0.047762 0 -0.075817 -0.077496 0 3.984525 0
109
+ C C75 1 0.48822168 0.18311046 0.17432141 1 -0.009612 0 -0.014229 -0.088279 0 3.921873 0
110
+ C C76 1 0.59266413 0.76864189 0.53124716 1 -0.038442 0 -0.099623 -0.133482 0 3.987888 0
111
+ C C77 1 0.57043872 0.83000127 0.52063556 1 0.016515 0 -0.092641 -0.057131 0 4.044663 0
112
+ C C78 1 0.62913326 0.89958027 0.51979768 1 0.040801 0 -0.102462 -0.202385 0 4.042402 0
113
+ C C79 1 0.71044665 0.90905908 0.53201280 1 0.461089 0 0.078745 0.198227 0 4.056734 0
114
+ C C80 1 0.73741034 0.84796301 0.54540213 1 -0.042451 0 -0.002118 -0.037922 0 3.897574 0
115
+ C C81 1 0.67452596 0.77436218 0.54228783 1 -0.021258 0 0.005834 0.084345 0 3.918486 0
116
+ C C82 1 0.69794788 0.71064153 0.55389959 1 -0.01493 0 -0.007769 -0.057752 0 3.908216 0
117
+ C C83 1 0.47224239 0.38303479 0.36128966 1 1.577682 0 0.227648 0.612876 0 4.140618 0
118
+ C C84 1 0.78100249 0.72157097 0.57227017 1 0.021723 0 -0.084062 -0.096825 0 4.009231 0
119
+ C C85 1 0.84093591 0.79146220 0.57286795 1 -0.014939 0 -0.088833 -0.107571 0 4.007202 0
120
+ C C86 1 0.82056940 0.85331407 0.55900612 1 0.012946 0 -0.002505 -0.036073 0 3.89833 0
121
+ C C87 1 0.43572123 0.03955067 0.88796064 1 1.545387 0 0.223385 0.611729 0 4.126533 0
122
+ C C88 1 0.48526264 0.86843206 0.88247742 1 1.531298 0 0.220149 0.61036 0 4.124075 0
123
+ C C89 1 0.67198329 0.02866333 0.11201582 1 1.562461 0 0.223509 0.607795 0 4.140168 0
124
+ C C90 1 0.49951224 0.11230492 0.11941408 1 1.516939 0 0.2227 0.60888 0 4.119345 0
125
+ C C91 1 0.88583510 0.97021468 0.37101977 1 1.54753 0 0.223919 0.60449 0 4.120388 0
126
+ C C92 1 0.11398117 0.12879966 0.52115290 1 1.50627 0 0.218424 0.604483 0 4.121294 0
127
+ C C93 1 0.13414862 0.98539714 0.60519193 1 1.514713 0 0.219965 0.608879 0 4.12712 0
128
+ C C94 1 0.40593243 0.65577496 0.71127193 1 -0.019976 0 -0.063733 -0.051936 0 3.617348 0
129
+ C C95 1 0.88951647 0.91807797 0.55350995 1 1.548367 0 0.230532 0.623243 0 4.105676 0
130
+ C C96 1 0.41302493 0.19080163 0.89032675 1 -0.023741 0 -0.093944 -0.133958 0 3.985539 0
131
+ C C97 1 0.39981710 0.26089607 0.89496513 1 -0.027232 0 -0.092745 -0.078453 0 4.045225 0
132
+ C C98 1 0.32812101 0.24931591 0.82492970 1 -0.037504 0 -0.092153 -0.080558 0 4.040267 0
133
+ C C99 1 0.26949656 0.16793392 0.75279368 1 0.002247 0 -0.093733 -0.131154 0 3.97065 0
134
+ C C100 1 0.27933052 0.09332739 0.74656524 1 0.009924 0 0.004917 0.072794 0 3.913734 0
135
+ C C101 1 0.35448665 0.10614714 0.81666833 1 -0.032824 0 0.002027 0.058054 0 3.947058 0
136
+ C C102 1 0.36569629 0.03243317 0.81245345 1 0.01818 0 -0.00217 -0.048306 0 3.923252 0
137
+ C C103 1 0.30795782 0.95035203 0.74032971 1 -0.018996 0 -0.085325 -0.101946 0 4.001706 0
138
+ C C104 1 0.23623485 0.93800800 0.67048670 1 -0.065852 0 -0.079772 -0.087082 0 3.99785 0
139
+ C C105 1 0.38080986 0.72946352 0.71639156 1 -0.029129 0 -0.063738 -0.069885 0 3.599118 0
140
+ C C106 1 0.21946081 0.00658253 0.67404018 1 -0.011946 0 -0.009538 -0.074583 0 3.920013 0
141
+ C C107 1 0.72101953 0.88629958 0.05583326 1 -0.003127 0 -0.010611 -0.079586 0 3.953243 0
142
+ C C108 1 0.70989167 0.80270727 0.02749214 1 -0.062897 0 -0.064334 -0.098695 0 3.92885 0
143
+ C C109 1 0.73299955 0.77357727 0.08864405 1 0.037122 0 -0.015657 -0.040157 0 4.004601 0
144
+ C C110 1 0.77435328 0.83131329 0.17726146 1 -0.056027 0 -0.063023 -0.11036 0 3.870972 0
145
+ C C111 1 0.78616338 0.91768837 0.20848783 1 -0.039899 0 0.00801 0.060846 0 3.952278 0
146
+ C C112 1 0.74933468 0.94203155 0.14556124 1 0.042616 0 0.013834 0.049202 0 3.902807 0
147
+ C C113 1 0.74022691 0.01882653 0.17406299 1 -0.01983 0 0.003212 -0.038403 0 3.890751 0
148
+ C C114 1 0.78047291 0.07647953 0.26244257 1 -0.023842 0 -0.072884 -0.090983 0 3.964586 0
149
+ C C115 1 0.82852219 0.05902672 0.32435271 1 0.033087 0 -0.069502 -0.070211 0 3.958149 0
150
+ C C116 1 0.47077955 0.79833312 0.80239197 1 0.024828 0 -0.00255 -0.026477 0 3.639448 0
151
+ C C117 1 0.83060562 0.98062153 0.29957084 1 -0.061244 0 -0.006898 -0.076993 0 3.907259 0
152
+ C C118 1 0.49439862 0.72250785 0.79763750 1 0.008484 0 -0.064104 -0.064351 0 3.59377 0
153
+ C C119 1 0.53988856 0.74353682 0.74429775 1 0.039092 0 0.003584 -0.034129 0 3.646811 0
154
+ C C120 1 0.98805256 0.95037840 0.18449973 1 0.412935 0 -0.064645 0.092666 0 3.903356 0
155
+ C C121 1 0.93925072 0.88062521 0.08946089 1 -0.068241 0 -0.246518 -0.397605 0 3.975179 0
156
+ C C122 1 0.79799039 0.06259504 0.60200948 1 0.397538 0 -0.069484 0.08898 0 3.914098 0
157
+ C C123 1 0.83592043 0.13273817 0.58050325 1 -0.040861 0 -0.243348 -0.38698 0 3.976081 0
158
+ C C124 1 0.71920523 0.91987056 0.99304910 1 1.520086 0 0.233359 0.567669 0 4.129565 0
159
+ C C125 1 0.71898157 0.68274948 0.05446942 1 1.486568 0 0.225175 0.562985 0 4.14535 0
160
+ C C126 1 0.62489479 0.74943340 0.75288087 1 1.526086 0 0.226929 0.587453 0 4.131939 0
161
+ C C127 1 0.38601223 0.76687642 0.58898873 1 1.500287 0 0.232142 0.580061 0 4.125482 0
162
+ O O128 1 0.47622010 0.40890853 0.57639707 1 -1.129091 0 -0.315152 -0.522555 0 2.218247 0
163
+ O O129 1 0.41024917 0.99105084 0.91868168 1 -1.165938 0 -0.306955 -0.565036 0 2.294403 0
164
+ O O130 1 0.54175681 0.94568636 0.90988735 1 -1.173578 0 -0.308357 -0.566681 0 2.369894 0
165
+ O O131 1 0.43927353 0.84672916 0.91878676 1 -1.121223 0 -0.323433 -0.530177 0 2.209469 0
166
+ O O132 1 0.69464871 0.08462328 0.08674092 1 -1.122339 0 -0.312796 -0.521877 0 2.249879 0
167
+ O O133 1 0.59422877 0.97957797 0.09151966 1 -1.152089 0 -0.302485 -0.556978 0 2.277887 0
168
+ O O134 1 0.55880581 0.13237950 0.09785765 1 -1.181896 0 -0.3113 -0.5695 0 2.380613 0
169
+ O O135 1 0.44921227 0.03277299 0.09749499 1 -1.1208 0 -0.319001 -0.532325 0 2.24161 0
170
+ O O136 1 0.90889677 0.02298323 0.44865304 1 -1.169218 0 -0.303261 -0.562274 0 2.36823 0
171
+ O O137 1 0.91040147 0.91184994 0.35020120 1 -1.134999 0 -0.310431 -0.526745 0 2.280842 0
172
+ O O138 1 0.09107097 0.16149985 0.57793456 1 -1.131885 0 -0.324313 -0.543483 0 2.235065 0
173
+ O O139 1 0.37273571 0.40935433 0.46892444 1 -1.176608 0 -0.310675 -0.573501 0 2.364282 0
174
+ O O140 1 0.08253652 0.04755335 0.47285254 1 -1.177482 0 -0.305567 -0.560471 0 2.349879 0
175
+ O O141 1 0.09757848 0.02990314 0.62732485 1 -1.177953 0 -0.309766 -0.56858 0 2.38129 0
176
+ O O142 1 0.09949895 0.92143750 0.52722150 1 -1.125215 0 -0.323514 -0.538459 0 2.208721 0
177
+ O O143 1 0.92806784 0.00002664 0.60762484 1 -1.128968 0 -0.304403 -0.519996 0 2.308077 0
178
+ O O144 1 0.90871271 0.88376876 0.49549474 1 -1.164203 0 -0.314251 -0.571722 0 2.319027 0
179
+ O O145 1 0.50145593 0.58027052 0.60902380 1 -1.170787 0 -0.305099 -0.566711 0 2.364221 0
180
+ O O146 1 0.40393869 0.58820719 0.50368019 1 -1.122654 0 -0.312368 -0.519068 0 2.219152 0
181
+ O O147 1 0.65692241 0.59721148 0.59102510 1 -1.124768 0 -0.320253 -0.541218 0 2.225468 0
182
+ O O148 1 0.55503155 0.59027498 0.47668928 1 -1.191329 0 -0.312721 -0.581897 0 2.362498 0
183
+ O O149 1 0.52301435 0.40725086 0.43973275 1 -1.16335 0 -0.306901 -0.558152 0 2.29427 0
184
+ O O150 1 0.42014254 0.41262057 0.33577315 1 -1.123846 0 -0.31176 -0.526376 0 2.237969 0
185
+ O O151 1 0.51650821 0.09293388 0.91645260 1 -1.133112 0 -0.316861 -0.529458 0 2.232857 0
186
+ O O152 1 0.06140063 0.01960694 0.19497933 1 -1.084143 0 -0.183973 -0.208234 0 2.527571 0
187
+ O O153 1 0.76484832 0.97790627 0.52913425 1 -1.068032 0 -0.206575 -0.236604 0 2.505413 0
188
+ O O154 1 0.66706404 0.87979312 0.91511216 1 -1.1381 0 -0.258856 -0.459752 0 2.234805 0
189
+ O O155 1 0.78947796 0.99998092 0.03187973 1 -1.135497 0 -0.328635 -0.475338 0 2.24113 0
190
+ O O156 1 0.68764282 0.63113654 0.97724699 1 -1.128648 0 -0.299621 -0.486176 0 2.046519 0
191
+ O O157 1 0.74553369 0.66157759 0.11862483 1 -1.126444 0 -0.34101 -0.487249 0 2.210083 0
192
+ O O158 1 0.66420310 0.78391610 0.72180784 1 -1.138714 0 -0.288397 -0.487162 0 2.106673 0
193
+ O O159 1 0.65428523 0.71060018 0.79765229 1 -1.117253 0 -0.33358 -0.479275 0 2.23681 0
194
+ O O160 1 0.42288272 0.82851239 0.58032881 1 -1.132591 0 -0.285733 -0.485913 0 2.095622 0
195
+ O O161 1 0.30078028 0.70456915 0.53209748 1 -1.109938 0 -0.340896 -0.488006 0 2.201811 0
qmof_database/relaxed_structures/qmof-51eaa24.cif ADDED
@@ -0,0 +1,313 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd3H50C64N4O19
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 16.59591154
5
+ _cell_length_b 18.07307738
6
+ _cell_length_c 18.07305024
7
+ _cell_angle_alpha 67.62344291
8
+ _cell_angle_beta 72.14497214
9
+ _cell_angle_gamma 72.14493351
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd3H50C64N4O19
12
+ _chemical_formula_sum 'Cd6 H100 C128 N8 O38'
13
+ _cell_volume 4658.84916830
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Cd Cd0 1 0.49999980 0.49999822 0.99999889 1 1.385767 0 0.799658 1.110984 0 2.169615 0
35
+ Cd Cd1 1 0.00000569 0.00000308 0.49999792 1 1.385635 0 0.799622 1.110966 0 2.169681 0
36
+ Cd Cd2 1 0.55972372 0.64003610 0.81064099 1 1.265257 0 0.775062 0.920582 0 2.172261 0
37
+ Cd Cd3 1 0.94027395 0.18935756 0.35996445 1 1.265286 0 0.775052 0.920574 0 2.172301 0
38
+ Cd Cd4 1 0.44027528 0.35996517 0.18935663 1 1.265341 0 0.77506 0.920626 0 2.172258 0
39
+ Cd Cd5 1 0.05972152 0.81064246 0.64003794 1 1.26533 0 0.775095 0.920687 0 2.172235 0
40
+ H H6 1 0.84255833 0.89798758 0.10967564 1 0.033377 0 0.10041 0.067657 0 0.977897 0
41
+ H H7 1 0.65744185 0.89032529 0.10201266 1 0.033369 0 0.100375 0.067572 0 0.977904 0
42
+ H H8 1 0.15744256 0.10201367 0.89032368 1 0.033423 0 0.100364 0.067568 0 0.977909 0
43
+ H H9 1 0.34255981 0.10967534 0.89798724 1 0.033363 0 0.100425 0.067649 0 0.977907 0
44
+ H H10 1 0.81618797 0.85124611 0.05090736 1 0.057829 0 0.101018 0.069996 0 0.976562 0
45
+ H H11 1 0.68381016 0.94909458 0.14875412 1 0.057795 0 0.100996 0.069957 0 0.976559 0
46
+ H H12 1 0.18380975 0.14875512 0.94909450 1 0.057945 0 0.100993 0.069949 0 0.976557 0
47
+ H H13 1 0.31618792 0.05090790 0.85124552 1 0.057854 0 0.10099 0.069906 0 0.976526 0
48
+ H H14 1 0.92380935 0.63529847 0.15590093 1 0.052304 0 0.101525 0.071405 0 0.984211 0
49
+ H H15 1 0.57619036 0.84410216 0.36470168 1 0.052303 0 0.10152 0.071422 0 0.984196 0
50
+ H H16 1 0.07619231 0.36470215 0.84409952 1 0.052311 0 0.101522 0.071415 0 0.984167 0
51
+ H H17 1 0.42380850 0.15589970 0.63529853 1 0.052307 0 0.10152 0.071414 0 0.984185 0
52
+ H H18 1 0.81150565 0.68696844 0.16840459 1 0.063259 0 0.104812 0.072996 0 1.010797 0
53
+ H H19 1 0.68849401 0.83159513 0.31303149 1 0.063271 0 0.104804 0.07296 0 1.010839 0
54
+ H H20 1 0.18849489 0.31303159 0.83159529 1 0.063307 0 0.104822 0.073024 0 1.010753 0
55
+ H H21 1 0.31150541 0.16840429 0.68696781 1 0.063215 0 0.10482 0.073004 0 1.010758 0
56
+ H H22 1 0.97516155 0.79595327 0.00990624 1 0.048693 0 0.106295 0.07628 0 0.993065 0
57
+ H H23 1 0.52483734 0.99009419 0.20404741 1 0.04867 0 0.106288 0.076268 0 0.993102 0
58
+ H H24 1 0.02483913 0.20404614 0.99009328 1 0.048677 0 0.106262 0.076236 0 0.993138 0
59
+ H H25 1 0.47516229 0.00990705 0.79595226 1 0.048641 0 0.106288 0.076288 0 0.993082 0
60
+ H H26 1 0.99863512 0.83912536 0.07371324 1 0.062884 0 0.105077 0.07479 0 0.981774 0
61
+ H H27 1 0.50136323 0.92628829 0.16087515 1 0.062883 0 0.105091 0.074769 0 0.981736 0
62
+ H H28 1 0.00136169 0.16087712 0.92628619 1 0.063176 0 0.105096 0.074808 0 0.981747 0
63
+ H H29 1 0.49863563 0.07371357 0.83912451 1 0.06289 0 0.105091 0.074821 0 0.981748 0
64
+ H H30 1 0.84804466 0.73932378 0.26528827 1 0.045042 0 0.10152 0.068548 0 0.99435 0
65
+ H H31 1 0.65195386 0.73471290 0.26067780 1 0.04507 0 0.101543 0.068547 0 0.994383 0
66
+ H H32 1 0.15195370 0.26067747 0.73471175 1 0.045064 0 0.101518 0.068512 0 0.994388 0
67
+ H H33 1 0.34804640 0.26528835 0.73932114 1 0.045059 0 0.101526 0.068534 0 0.994369 0
68
+ H H34 1 0.96114755 0.69480829 0.23698002 1 0.05786 0 0.105999 0.074102 0 0.987215 0
69
+ H H35 1 0.53885096 0.76302135 0.30519146 1 0.057826 0 0.105972 0.074067 0 0.987172 0
70
+ H H36 1 0.03885143 0.30519295 0.76302039 1 0.058116 0 0.105997 0.074098 0 0.987206 0
71
+ H H37 1 0.46114881 0.23697929 0.69480729 1 0.058135 0 0.106006 0.074121 0 0.987223 0
72
+ H H38 1 0.78457937 0.58938083 0.15008830 1 0.050623 0 0.099474 0.109602 0 1.017116 0
73
+ H H39 1 0.71542231 0.84991110 0.41061800 1 0.05062 0 0.099486 0.109639 0 1.017078 0
74
+ H H40 1 0.21542003 0.41061858 0.84991267 1 0.050573 0 0.099477 0.10963 0 1.017114 0
75
+ H H41 1 0.28457929 0.15008710 0.58938005 1 0.050583 0 0.099492 0.109664 0 1.017104 0
76
+ H H42 1 0.68862624 0.54325666 0.10272214 1 0.094202 0 0.102879 0.104165 0 1.015845 0
77
+ H H43 1 0.81137571 0.89727727 0.45674276 1 0.094061 0 0.102881 0.104203 0 1.015768 0
78
+ H H44 1 0.31137316 0.45674274 0.89727884 1 0.094126 0 0.102892 0.104211 0 1.015817 0
79
+ H H45 1 0.18862561 0.10272214 0.54325658 1 0.094062 0 0.10288 0.104177 0 1.0158 0
80
+ H H46 1 0.77320700 0.69045552 0.85539944 1 0.099029 0 0.101829 0.105326 0 1.017157 0
81
+ H H47 1 0.72679298 0.14460011 0.30954568 1 0.099036 0 0.101816 0.105298 0 1.017142 0
82
+ H H48 1 0.22679318 0.30954327 0.14460099 1 0.099011 0 0.101845 0.105324 0 1.017217 0
83
+ H H49 1 0.27320516 0.85539930 0.69045509 1 0.099019 0 0.101825 0.105308 0 1.017162 0
84
+ H H50 1 0.86573063 0.74227403 0.90185153 1 0.097441 0 0.103231 0.122333 0 1.010224 0
85
+ H H51 1 0.63426923 0.09814865 0.25772657 1 0.097441 0 0.103228 0.122308 0 1.010234 0
86
+ H H52 1 0.13426829 0.25772477 0.09814925 1 0.097391 0 0.103258 0.122363 0 1.010191 0
87
+ H H53 1 0.36573109 0.90184954 0.74227405 1 0.097433 0 0.10325 0.122346 0 1.010183 0
88
+ H H54 1 0.09956473 0.82667088 0.94457204 1 0.057978 0 0.102542 0.114313 0 1.017607 0
89
+ H H55 1 0.40043410 0.05542864 0.17333054 1 0.058025 0 0.102538 0.114302 0 1.017536 0
90
+ H H56 1 0.90043539 0.17333098 0.05542837 1 0.058023 0 0.102548 0.114321 0 1.017555 0
91
+ H H57 1 0.59956552 0.94457260 0.82667025 1 0.058023 0 0.102527 0.114264 0 1.017589 0
92
+ H H58 1 0.24848516 0.81084198 0.85910842 1 0.09355 0 0.10265 0.104676 0 1.01214 0
93
+ H H59 1 0.25151364 0.14089178 0.18915891 1 0.093555 0 0.102656 0.104688 0 1.012087 0
94
+ H H60 1 0.75151398 0.18915866 0.14089162 1 0.093561 0 0.10266 0.10469 0 1.01208 0
95
+ H H61 1 0.74848648 0.85911008 0.81084040 1 0.093597 0 0.102642 0.104667 0 1.012088 0
96
+ H H62 1 0.33047443 0.58886397 0.04653221 1 0.135287 0 0.101652 0.108305 0 1.050452 0
97
+ H H63 1 0.16952519 0.95346864 0.41113590 1 0.135269 0 0.101654 0.108303 0 1.050501 0
98
+ H H64 1 0.66952498 0.41113545 0.95346709 1 0.135292 0 0.101669 0.108374 0 1.050492 0
99
+ H H65 1 0.83047430 0.04653322 0.58886358 1 0.135188 0 0.101667 0.108352 0 1.050469 0
100
+ H H66 1 0.18082664 0.60111761 0.13008931 1 0.099898 0 0.109188 0.127288 0 0.978924 0
101
+ H H67 1 0.31917142 0.86991140 0.39888362 1 0.099802 0 0.109189 0.127265 0 0.978982 0
102
+ H H68 1 0.81917221 0.39888425 0.86991090 1 0.099793 0 0.109222 0.127294 0 0.978955 0
103
+ H H69 1 0.68082744 0.13009046 0.60111604 1 0.099884 0 0.109269 0.127355 0 0.978987 0
104
+ H H70 1 0.99722647 0.92661109 0.22791719 1 0.083102 0 0.106797 0.119966 0 0.985745 0
105
+ H H71 1 0.50277324 0.77208216 0.07338917 1 0.083108 0 0.106767 0.119908 0 0.985809 0
106
+ H H72 1 0.00277407 0.07338894 0.77208213 1 0.083148 0 0.106787 0.119964 0 0.985775 0
107
+ H H73 1 0.49722554 0.22791725 0.92661086 1 0.083093 0 0.106796 0.119978 0 0.985755 0
108
+ H H74 1 0.04396222 0.92445577 0.34795003 1 0.101511 0 0.105926 0.112321 0 1.008249 0
109
+ H H75 1 0.45603804 0.65204956 0.07554434 1 0.10151 0 0.105927 0.112324 0 1.00825 0
110
+ H H76 1 0.95603923 0.07554303 0.65204950 1 0.101495 0 0.105889 0.112273 0 1.008281 0
111
+ H H77 1 0.54396101 0.34794863 0.92445608 1 0.101553 0 0.105916 0.112342 0 1.008232 0
112
+ H H78 1 0.96182863 0.69821403 0.49001011 1 0.100697 0 0.104684 0.109105 0 0.992633 0
113
+ H H79 1 0.53817244 0.50999024 0.30178651 1 0.100693 0 0.104708 0.109142 0 0.992642 0
114
+ H H80 1 0.03817219 0.30178478 0.50998904 1 0.100782 0 0.104688 0.109125 0 0.992637 0
115
+ H H81 1 0.46182774 0.49000856 0.69821392 1 0.100684 0 0.104713 0.10914 0 0.992639 0
116
+ H H82 1 0.91626126 0.69849741 0.37106261 1 0.058221 0 0.099721 0.108116 0 1.023015 0
117
+ H H83 1 0.58373877 0.62893822 0.30150228 1 0.058231 0 0.099727 0.10811 0 1.023049 0
118
+ H H84 1 0.08373725 0.30150323 0.62893649 1 0.058265 0 0.099688 0.108067 0 1.023088 0
119
+ H H85 1 0.41626114 0.37106181 0.69849722 1 0.058244 0 0.099712 0.108086 0 1.02306 0
120
+ H H86 1 0.48259788 0.79815340 0.67180882 1 0.146914 0 0.144044 0.118551 0 0.9947 0
121
+ H H87 1 0.01740597 0.32819090 0.20184693 1 0.147305 0 0.144061 0.11854 0 0.994566 0
122
+ H H88 1 0.51740617 0.20184783 0.32819240 1 0.147249 0 0.144069 0.118524 0 0.994618 0
123
+ H H89 1 0.98259484 0.67180789 0.79815444 1 0.147296 0 0.144076 0.118556 0 0.994619 0
124
+ H H90 1 0.70598111 0.89881261 0.59474593 1 0.169664 0 0.130493 0.134391 0 1.007622 0
125
+ H H91 1 0.79402097 0.40525336 0.10118675 1 0.169505 0 0.130483 0.134383 0 1.007635 0
126
+ H H92 1 0.29402568 0.10118496 0.40525258 1 0.169488 0 0.130459 0.134335 0 1.007701 0
127
+ H H93 1 0.20597703 0.59474665 0.89881494 1 0.169497 0 0.130503 0.134396 0 1.00767 0
128
+ H H94 1 0.73025712 0.75008538 0.71911780 1 0.134379 0 0.128033 0.128591 0 0.9894 0
129
+ H H95 1 0.76974281 0.28088272 0.24991389 1 0.134383 0 0.128016 0.128599 0 0.98941 0
130
+ H H96 1 0.26974573 0.24991279 0.28088379 1 0.134438 0 0.128 0.128573 0 0.989374 0
131
+ H H97 1 0.23025561 0.71911547 0.75008726 1 0.134442 0 0.128035 0.128653 0 0.989384 0
132
+ H H98 1 0.47983678 0.85955726 0.53244412 1 0.082125 0 0.114446 0.118239 0 0.987075 0
133
+ H H99 1 0.02016263 0.46755608 0.14044263 1 0.082114 0 0.11445 0.118277 0 0.987028 0
134
+ H H100 1 0.52016509 0.14043969 0.46755709 1 0.081704 0 0.114415 0.118253 0 0.98708 0
135
+ H H101 1 0.97983677 0.53244332 0.85955946 1 0.08214 0 0.114376 0.1181 0 0.987186 0
136
+ H H102 1 0.59575894 0.02383771 0.56772440 1 0.094268 0 0.112093 0.119066 0 1.007382 0
137
+ H H103 1 0.90424212 0.43227675 0.97616112 1 0.09429 0 0.112112 0.119052 0 1.007401 0
138
+ H H104 1 0.40424391 0.97616046 0.43227663 1 0.094341 0 0.112093 0.119044 0 1.007438 0
139
+ H H105 1 0.09575679 0.56772204 0.02384133 1 0.09436 0 0.11211 0.119063 0 1.007392 0
140
+ C C106 1 0.89936079 0.76728563 0.13409901 1 0.050149 0 -0.020444 0.046646 0 3.816943 0
141
+ C C107 1 0.60063823 0.86590271 0.23271437 1 0.050176 0 -0.020431 0.046686 0 3.8168 0
142
+ C C108 1 0.10063771 0.23271501 0.86590120 1 0.050018 0 -0.020382 0.046787 0 3.816651 0
143
+ C C109 1 0.39936140 0.13409854 0.76728474 1 0.049972 0 -0.020382 0.046724 0 3.816949 0
144
+ C C110 1 0.82599191 0.84237404 0.11177805 1 0.445405 0 -0.064924 -0.020691 0 3.890155 0
145
+ C C111 1 0.67400720 0.88822342 0.15762659 1 0.445147 0 -0.064841 -0.020492 0 3.889934 0
146
+ C C112 1 0.17400820 0.15762782 0.88822237 1 0.445255 0 -0.064829 -0.020497 0 3.889928 0
147
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+ O O275 1 0.56494205 0.49117312 0.86921476 1 -1.182552 0 -0.345455 -0.610128 0 2.33896 0
310
+ O O276 1 0.02366246 0.75093266 0.56495405 1 -1.149156 0 -0.340027 -0.550855 0 2.134463 0
311
+ O O277 1 0.47633945 0.43504641 0.24906778 1 -1.14919 0 -0.33999 -0.550787 0 2.134556 0
312
+ O O278 1 0.97633850 0.24906553 0.43504585 1 -1.149092 0 -0.33998 -0.550811 0 2.134476 0
313
+ O O279 1 0.52366150 0.56495178 0.75093267 1 -1.149108 0 -0.339974 -0.550782 0 2.134599 0
qmof_database/relaxed_structures/qmof-56b47d4.cif ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH9C22SNO7F2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.79436735
5
+ _cell_length_b 15.69164958
6
+ _cell_length_c 15.72760926
7
+ _cell_angle_alpha 79.12805043
8
+ _cell_angle_beta 89.89852168
9
+ _cell_angle_gamma 83.59347143
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH9C22SNO7F2
12
+ _chemical_formula_sum 'Zn2 H18 C44 S2 N2 O14 F4'
13
+ _cell_volume 3321.71153073
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 0.50130555 0.59380185 0.51475868 1 1.32236 0 0.693952 0.874519 0 2.308292 0
35
+ Zn Zn1 1 0.52387642 0.40102316 0.50307307 1 1.310343 0 0.695196 0.867004 0 2.271502 0
36
+ H H2 1 0.99992965 0.58331741 0.40751502 1 0.137235 0 0.128299 0.132278 0 0.947655 0
37
+ H H3 1 0.76916634 0.30208979 0.90065111 1 0.11295 0 0.113429 0.139004 0 0.980461 0
38
+ H H4 1 0.45108415 0.61423039 0.85388426 1 0.010757 0 0.100125 0.098943 0 1.020977 0
39
+ H H5 1 0.65227627 0.41894607 0.14626906 1 0.067452 0 0.101998 0.101697 0 1.011107 0
40
+ H H6 1 0.42228641 0.09242612 0.27767495 1 0.114453 0 0.129766 0.160953 0 0.952404 0
41
+ H H7 1 0.54674144 0.92170027 0.72801106 1 0.126528 0 0.12879 0.157924 0 0.954796 0
42
+ H H8 1 0.47858064 0.64940523 0.66240404 1 0.185285 0 0.122436 0.103703 0 1.042438 0
43
+ H H9 1 0.55492006 0.34679502 0.34848751 1 0.13464 0 0.1233 0.100219 0 1.013024 0
44
+ H H10 1 0.55677636 0.67575446 0.36750056 1 0.673117 0 0.313975 0.382939 0 0.953975 0
45
+ H H11 1 0.34691171 0.34754239 0.56451650 1 0.665642 0 0.299598 0.368834 0 0.983819 0
46
+ H H12 1 0.02041924 0.40555633 0.53458866 1 0.117826 0 0.126476 0.133879 0 0.950577 0
47
+ H H13 1 0.50859664 0.23435606 0.26668197 1 0.114494 0 0.122376 0.134067 0 0.970213 0
48
+ H H14 1 0.50006751 0.77184436 0.73906959 1 0.080668 0 0.119265 0.127171 0 0.979048 0
49
+ H H15 1 0.35757483 0.69550511 0.95067983 1 0.059596 0 0.104742 0.106686 0 0.99026 0
50
+ H H16 1 0.74375351 0.33723435 0.04915593 1 0.05794 0 0.105192 0.108286 0 0.988251 0
51
+ H H17 1 0.50503442 0.53436796 0.78197616 1 0.081195 0 0.104763 0.10578 0 1.035477 0
52
+ H H18 1 0.56181163 0.47148535 0.22528079 1 0.066276 0 0.105076 0.106352 0 1.016847 0
53
+ H H19 1 0.30763044 0.71212390 0.09785435 1 0.107489 0 0.116331 0.141128 0 0.976195 0
54
+ C C20 1 0.46437306 0.54260074 0.34532044 1 1.57817 0 0.235863 0.646309 0 4.122619 0
55
+ C C21 1 0.63287490 0.43388031 0.07753571 1 -0.085469 0 -0.090411 -0.126367 0 4.022825 0
56
+ C C22 1 0.41169309 0.64079823 0.97722626 1 -0.031355 0 -0.091852 -0.136105 0 4.026102 0
57
+ C C23 1 0.68477954 0.38776014 0.02331961 1 -0.04099 0 -0.091029 -0.137285 0 4.011675 0
58
+ C C24 1 0.50670951 0.22307023 0.33714921 1 0.048419 0 -0.07692 -0.175539 0 3.943176 0
59
+ C C25 1 0.49323912 0.78330509 0.66867025 1 -0.023164 0 -0.077214 -0.167049 0 3.959753 0
60
+ C C26 1 0.52892022 0.28643069 0.38104932 1 0.37311 0 0.045953 0.104567 0 3.927948 0
61
+ C C27 1 0.48316263 0.71547989 0.62716615 1 0.414236 0 0.039679 0.084929 0 3.944 0
62
+ C C28 1 0.48529842 0.20599642 0.51279974 1 0.451017 0 0.132313 0.044805 0 3.84506 0
63
+ C C29 1 0.48859432 0.80460851 0.49082959 1 0.439798 0 0.137554 0.050549 0 3.801054 0
64
+ C C30 1 0.48801973 0.12909324 0.47703883 1 0.041231 0 0.005928 -0.013349 0 3.928018 0
65
+ C C31 1 0.57211537 0.45254427 0.66273944 1 1.614313 0 0.225804 0.630864 0 4.125586 0
66
+ C C32 1 0.48133056 0.88219224 0.52757753 1 0.082988 0 0.009977 -0.009429 0 3.874468 0
67
+ C C33 1 0.48154873 0.14319720 0.38461540 1 -0.01686 0 0.018926 0.148761 0 4.014869 0
68
+ C C34 1 0.49780794 0.86766146 0.61962408 1 0.01204 0 0.018947 0.144715 0 4.010712 0
69
+ C C35 1 0.68900709 0.49865532 0.46156701 1 1.679808 0 0.219413 0.665182 0 4.241183 0
70
+ C C36 1 0.32575222 0.50194015 0.53181221 1 1.620073 0 0.233033 0.68205 0 4.188188 0
71
+ C C37 1 0.49259188 0.04050933 0.52428292 1 0.038395 0 0.007989 -0.027896 0 3.939459 0
72
+ C C38 1 0.46790823 0.97256789 0.48275887 1 0.054147 0 0.008952 -0.028453 0 3.912073 0
73
+ C C39 1 0.42790471 0.00132352 0.39681696 1 0.502745 0 0.123194 0.289925 0 4.051907 0
74
+ C C40 1 0.52957678 0.01613383 0.61120093 1 0.459183 0 0.12245 0.292117 0 4.054828 0
75
+ C C41 1 0.44365187 0.07890929 0.34596023 1 0.091259 0 -0.085406 -0.253866 0 3.931007 0
76
+ C C42 1 0.49776073 0.54727446 0.10415302 1 -0.016365 0 -0.005206 0.025121 0 3.955532 0
77
+ C C43 1 0.52476940 0.93534571 0.65988330 1 0.121279 0 -0.086875 -0.254971 0 3.942175 0
78
+ C C44 1 0.22438737 0.49336139 0.52220947 1 -0.298208 0 -0.043893 -0.211193 0 3.942736 0
79
+ C C45 1 0.79131470 0.50321188 0.44428501 1 0.23225 0 -0.030307 -0.166133 0 3.904841 0
80
+ C C46 1 0.04341451 0.46605193 0.49780981 1 0.151227 0 -0.063538 -0.07144 0 4.061465 0
81
+ C C47 1 0.97716767 0.52320227 0.44533905 1 0.04111 0 -0.051947 -0.038533 0 4.048871 0
82
+ C C48 1 0.87848799 0.51073522 0.44155436 1 -0.509292 0 -0.022023 0.006285 0 4.131148 0
83
+ C C49 1 0.14017752 0.48134005 0.50919463 1 0.01449 0 -0.012838 0.039466 0 4.124849 0
84
+ C C50 1 0.44912443 0.56722394 0.24944234 1 -0.01533 0 -0.02157 -0.136769 0 4.000853 0
85
+ C C51 1 0.60847241 0.43442620 0.75465003 1 0.007636 0 -0.021656 -0.135829 0 3.954952 0
86
+ C C52 1 0.36474598 0.66018917 0.12432143 1 0.026653 0 -0.096729 -0.261534 0 3.981538 0
87
+ C C53 1 0.58699072 0.47196404 0.89898834 1 0.056438 0 -0.007605 0.019752 0 3.966571 0
88
+ C C54 1 0.71064836 0.35358469 0.87641489 1 -0.007281 0 -0.101015 -0.275155 0 3.976441 0
89
+ C C55 1 0.37707958 0.63485817 0.21244169 1 0.498252 0 0.103435 0.280063 0 4.073781 0
90
+ C C56 1 0.68375167 0.36848478 0.79002791 1 0.491782 0 0.111244 0.295436 0 4.043882 0
91
+ C C57 1 0.50738178 0.52420169 0.19520316 1 0.032237 0 -0.082408 -0.126837 0 3.960547 0
92
+ C C58 1 0.56330477 0.48486539 0.81031583 1 -0.053168 0 -0.077112 -0.111159 0 3.957445 0
93
+ C C59 1 0.42468855 0.61708119 0.06880554 1 0.002807 0 -0.004713 0.101879 0 4.032329 0
94
+ C C60 1 0.66210933 0.40373022 0.93289716 1 -0.018837 0 -0.00235 0.10922 0 4.030099 0
95
+ C C61 1 0.55585883 0.50140424 0.04640690 1 0.003907 0 -0.00568 0.02874 0 3.965243 0
96
+ C C62 1 0.53570043 0.52313931 0.95605742 1 -0.049051 0 -0.002683 0.036564 0 3.963388 0
97
+ C C63 1 0.46435835 0.59500895 0.92345164 1 -0.00164 0 -0.092884 -0.130793 0 4.035799 0
98
+ S S64 1 0.51567253 0.80803384 0.37533146 1 3.171348 0 0.531178 1.110311 0 6.067098 0
99
+ S S65 1 0.41712595 0.21491607 0.61223660 1 3.176083 0 0.525313 1.108297 0 6.112065 0
100
+ N N66 1 0.50997247 0.28103557 0.46707927 1 -1.245653 0 -0.316362 -0.238573 0 3.518422 0
101
+ N N67 1 0.48846985 0.72464396 0.53922009 1 -1.264072 0 -0.30652 -0.231226 0 3.488809 0
102
+ O O68 1 0.49064106 0.60219798 0.38334390 1 -1.174474 0 -0.306475 -0.565665 0 2.465518 0
103
+ O O69 1 0.56614087 0.88383211 0.34936776 1 -1.29222 0 -0.313726 -0.521549 0 2.161085 0
104
+ O O70 1 0.59310600 0.72650474 0.37868204 1 -1.26439 0 -0.350705 -0.508397 0 2.244205 0
105
+ O O71 1 0.37876613 0.13313163 0.64132611 1 -1.294419 0 -0.318367 -0.527112 0 2.170307 0
106
+ O O72 1 0.47551506 0.25192522 0.66835215 1 -1.273309 0 -0.307971 -0.50994 0 2.166403 0
107
+ O O73 1 0.33007163 0.28150946 0.57123227 1 -1.267627 0 -0.35448 -0.524723 0 2.232448 0
108
+ O O74 1 0.59181950 0.39486428 0.61673649 1 -1.139239 0 -0.30087 -0.512106 0 2.352419 0
109
+ O O75 1 0.45254690 0.46643071 0.38299342 1 -1.162425 0 -0.297735 -0.539708 0 2.308407 0
110
+ O O76 1 0.52085184 0.52627510 0.63779085 1 -1.187112 0 -0.323206 -0.575105 0 2.39456 0
111
+ O O77 1 0.64902720 0.55890555 0.49815077 1 -1.140597 0 -0.305742 -0.532441 0 2.278599 0
112
+ O O78 1 0.38324962 0.42943149 0.55288473 1 -1.156355 0 -0.302955 -0.550539 0 2.394705 0
113
+ O O79 1 0.64936755 0.43569136 0.44042421 1 -1.152269 0 -0.318791 -0.551634 0 2.247965 0
114
+ O O80 1 0.35396910 0.57699321 0.51874127 1 -1.125002 0 -0.293881 -0.505548 0 2.233075 0
115
+ O O81 1 0.42929522 0.79496923 0.33090410 1 -1.266531 0 -0.308758 -0.517664 0 2.195677 0
116
+ F F82 1 0.37149951 0.94932933 0.36537387 1 -0.62785 0 -0.071152 -0.111586 0 1.42305 0
117
+ F F83 1 0.57282714 0.07508938 0.64577800 1 -0.622435 0 -0.070763 -0.114959 0 1.392764 0
118
+ F F84 1 0.73282843 0.31894375 0.73856436 1 -0.623456 0 -0.101218 -0.137193 0 1.332984 0
119
+ F F85 1 0.31612078 0.67278429 0.26571002 1 -0.628233 0 -0.096687 -0.125918 0 1.338582 0
qmof_database/relaxed_structures/qmof-57d8d0a.cif ADDED
@@ -0,0 +1,99 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NaH2C2N4OF3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.17308483
5
+ _cell_length_b 9.46364746
6
+ _cell_length_c 10.11632827
7
+ _cell_angle_alpha 102.23534984
8
+ _cell_angle_beta 110.75646721
9
+ _cell_angle_gamma 90.01023965
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NaH2C2N4OF3
12
+ _chemical_formula_sum 'Na4 H8 C8 N16 O4 F12'
13
+ _cell_volume 625.44033879
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
+ Na Na0 1 0.99999918 0.99999967 0.49999961 1 0 0.837714 0 0.459286 0 0 0.75214 0 0.664788 0 0 0.764555 0 0.642404 0 0 0.698581 0.742967 0 0.681006 0
49
+ Na Na1 1 0.50000084 0.00000035 0.50000008 1 0 0.837859 0 0.459412 0 0 0.752116 0 0.665212 0 0 0.764557 0 0.642869 0 0 0.69916 0.743203 0 0.681133 0
50
+ Na Na2 1 0.45116951 0.17303855 0.90252644 1 0 0.826642 0 0.452183 0 0 0.735476 0 0.653476 0 0 0.749879 0 0.62932 0 0 0.69705 0.72391 0 0.672149 0
51
+ Na Na3 1 0.54883054 0.82696114 0.09747274 1 0 0.826625 0 0.452211 0 0 0.735472 0 0.653476 0 0 0.749875 0 0.629319 0 0 0.697049 0.723906 0 0.672148 0
52
+ H H4 1 0.30834657 0.25640503 0.61665349 1 0 0.431377 0 0.865326 0 0 0.402333 0 0.925707 0 0 0.412655 0 0.910557 0 0 0.290526 0.394871 0 0.936711 0
53
+ H H5 1 0.69165497 0.74359467 0.38334804 1 0 0.4314 0 0.865313 0 0 0.402356 0 0.925694 0 0 0.412678 0 0.910545 0 0 0.290544 0.394894 0 0.936699 0
54
+ H H6 1 0.22334078 0.21867162 0.44668064 1 0 0.433204 0 0.831761 0 0 0.406589 0 0.897414 0 0 0.415079 0 0.884814 0 0 0.308719 0.400568 0 0.906322 0
55
+ H H7 1 0.77665940 0.78132917 0.55331978 1 0 0.433195 0 0.831761 0 0 0.406575 0 0.897431 0 0 0.415066 0 0.884832 0 0 0.30871 0.400554 0 0.906341 0
56
+ H H8 1 0.29106959 0.44410291 0.79316682 1 0 0.437183 0 0.830908 0 0 0.404637 0 0.907908 0 0 0.413496 0 0.894487 0 0 0.308714 0.398253 0 0.917591 0
57
+ H H9 1 0.49790021 0.55591790 0.20682940 1 0 0.43814 0 0.829062 0 0 0.405115 0 0.907281 0 0 0.413778 0 0.894221 0 0 0.308596 0.398753 0 0.916921 0
58
+ H H10 1 0.70893046 0.55589679 0.20683236 1 0 0.437176 0 0.830919 0 0 0.404631 0 0.907918 0 0 0.413489 0 0.894497 0 0 0.30871 0.398246 0 0.917602 0
59
+ H H11 1 0.50209996 0.44408288 0.79317003 1 0 0.438143 0 0.829041 0 0 0.405119 0 0.907269 0 0 0.413782 0 0.894209 0 0 0.308595 0.398757 0 0.916909 0
60
+ C C12 1 0.30536363 0.71611863 0.61095634 1 0 0.082346 0 3.866432 0 0 0.064503 0 4.147033 0 0 0.06676 0 4.162622 0 0 0.185405 0.063395 0 4.136269 0
61
+ C C13 1 0.69463642 0.28388106 0.38904284 1 0 0.082334 0 3.866365 0 0 0.064531 0 4.146913 0 0 0.066793 0 4.162494 0 0 0.185405 0.063424 0 4.136151 0
62
+ C C14 1 0.23369090 0.61107199 0.46738215 1 0 0.765411 0 3.652967 0 0 0.683657 0 4.000534 0 0 0.715852 0 3.971629 0 0 0.314075 0.661175 0 4.020523 0
63
+ C C15 1 0.76630915 0.38892770 0.53261802 1 0 0.765421 0 3.653047 0 0 0.683661 0 4.000605 0 0 0.715853 0 3.971703 0 0 0.314087 0.661178 0 4.020594 0
64
+ C C16 1 0.96718792 0.21489730 0.93474976 1 0 0.095732 0 3.857715 0 0 0.077325 0 4.135031 0 0 0.079463 0 4.151326 0 0 0.189291 0.076022 0 4.124043 0
65
+ C C17 1 0.03280939 0.78510456 0.06525014 1 0 0.095629 0 3.857732 0 0 0.077296 0 4.134954 0 0 0.079433 0 4.151249 0 0 0.189206 0.075991 0 4.123968 0
66
+ C C18 1 0.04159735 0.31005964 0.08338353 1 0 0.766923 0 3.647914 0 0 0.687435 0 3.993863 0 0 0.71889 0 3.966259 0 0 0.318275 0.665289 0 4.013217 0
67
+ C C19 1 0.95840283 0.68994114 0.91661590 1 0 0.76688 0 3.647814 0 0 0.687351 0 3.993797 0 0 0.718805 0 3.966194 0 0 0.31825 0.665204 0 4.013153 0
68
+ N N20 1 0.31235163 0.86081286 0.62481179 1 0 -0.35387 0 3.056291 0 0 -0.325273 0 3.343496 0 0 -0.333855 0 3.355548 0 0 -0.296385 -0.319247 0 3.335452 0
69
+ N N21 1 0.68764694 0.13918683 0.37518701 1 0 -0.353929 0 3.056347 0 0 -0.325354 0 3.343559 0 0 -0.333935 0 3.355608 0 0 -0.296428 -0.319328 0 3.335517 0
70
+ N N22 1 0.38457683 0.91443799 0.76915985 1 0 -0.128015 0 3.056028 0 0 -0.108603 0 3.359798 0 0 -0.10937 0 3.369177 0 0 -0.157528 -0.107327 0 3.35327 0
71
+ N N23 1 0.61542322 0.08556170 0.23084032 1 0 -0.127974 0 3.05604 0 0 -0.108555 0 3.3598 0 0 -0.109322 0 3.369179 0 0 -0.157512 -0.107279 0 3.353273 0
72
+ N N24 1 0.41830759 0.80621096 0.83665164 1 0 -0.15278 0 3.042315 0 0 -0.132937 0 3.357985 0 0 -0.134779 0 3.365898 0 0 -0.17498 -0.131052 0 3.352177 0
73
+ N N25 1 0.58169395 0.19378873 0.16334792 1 0 -0.152761 0 3.04226 0 0 -0.132922 0 3.357944 0 0 -0.134765 0 3.36586 0 0 -0.174932 -0.131037 0 3.352138 0
74
+ N N26 1 0.36944334 0.67852556 0.73904946 1 0 -0.260757 0 3.003769 0 0 -0.254903 0 3.300632 0 0 -0.260933 0 3.310911 0 0 -0.224713 -0.250352 0 3.29376 0
75
+ N N27 1 0.63055808 0.32147306 0.26094985 1 0 -0.260758 0 3.003716 0 0 -0.254916 0 3.300576 0 0 -0.260945 0 3.310853 0 0 -0.224745 -0.250366 0 3.293704 0
76
+ N N28 1 0.08556269 0.16744889 0.86035906 1 0 -0.305379 0 3.026968 0 0 -0.284374 0 3.318218 0 0 -0.292273 0 3.329863 0 0 -0.279167 -0.278882 0 3.310261 0
77
+ N N29 1 0.22552688 0.83258927 0.13968296 1 0 -0.305776 0 3.027904 0 0 -0.284637 0 3.318698 0 0 -0.292634 0 3.330694 0 0 -0.279158 -0.279164 0 3.310851 0
78
+ N N30 1 0.91443599 0.83255189 0.13964098 1 0 -0.305316 0 3.026945 0 0 -0.284328 0 3.31817 0 0 -0.292229 0 3.329814 0 0 -0.279119 -0.278834 0 3.310208 0
79
+ N N31 1 0.77447019 0.16741042 0.86031547 1 0 -0.305801 0 3.027887 0 0 -0.284638 0 3.318701 0 0 -0.292635 0 3.330697 0 0 -0.279172 -0.279166 0 3.310854 0
80
+ N N32 1 0.95927381 0.08755364 0.73386431 1 0 -0.146965 0 3.061095 0 0 -0.129841 0 3.374524 0 0 -0.131209 0 3.384411 0 0 -0.17664 -0.12851 0 3.367545 0
81
+ N N33 1 0.22562182 0.91247116 0.26616514 1 0 -0.147789 0 3.061807 0 0 -0.130485 0 3.375183 0 0 -0.131995 0 3.38532 0 0 -0.176979 -0.129315 0 3.368284 0
82
+ N N34 1 0.04072487 0.91244714 0.26613573 1 0 -0.146978 0 3.061082 0 0 -0.129857 0 3.374521 0 0 -0.131223 0 3.384407 0 0 -0.176635 -0.128527 0 3.367545 0
83
+ N N35 1 0.77437674 0.08752853 0.73383466 1 0 -0.147799 0 3.061849 0 0 -0.130492 0 3.375215 0 0 -0.131999 0 3.38535 0 0 -0.176986 -0.129321 0 3.368314 0
84
+ O O36 1 0.26512172 0.17439406 0.52996540 1 0 -0.897029 0 1.793778 0 0 -0.848003 0 1.984235 0 0 -0.863749 0 1.952474 0 0 -0.678356 -0.837036 0 2.007101 0
85
+ O O37 1 0.73487994 0.82560672 0.47003440 1 0 -0.89704 0 1.793775 0 0 -0.848018 0 1.984255 0 0 -0.863765 0 1.952494 0 0 -0.678369 -0.837052 0 2.007122 0
86
+ O O38 1 0.39666470 0.37888661 0.79337288 1 0 -0.841683 0 1.819116 0 0 -0.790035 0 2.005266 0 0 -0.806697 0 1.976128 0 0 -0.609689 -0.777883 0 2.026677 0
87
+ O O39 1 0.60333535 0.62111309 0.20662729 1 0 -0.841671 0 1.819144 0 0 -0.790027 0 2.005284 0 0 -0.80669 0 1.976145 0 0 -0.609686 -0.777874 0 2.026696 0
88
+ F F40 1 0.34568841 0.62771787 0.38603853 1 0 -0.263787 0 1.186624 0 0 -0.219942 0 1.357718 0 0 -0.230196 0 1.341373 0 0 -0.091727 -0.212198 0 1.368876 0
89
+ F F41 1 0.95957625 0.37228928 0.61406315 1 0 -0.264928 0 1.18628 0 0 -0.22062 0 1.357051 0 0 -0.234627 0 1.344112 0 0 -0.091951 -0.212841 0 1.368217 0
90
+ F F42 1 0.65431302 0.37228074 0.61396079 1 0 -0.263794 0 1.186704 0 0 -0.219951 0 1.357805 0 0 -0.230205 0 1.341462 0 0 -0.091737 -0.212207 0 1.368963 0
91
+ F F43 1 0.04042392 0.62771150 0.38593726 1 0 -0.264926 0 1.186291 0 0 -0.220615 0 1.357061 0 0 -0.23462 0 1.344122 0 0 -0.091948 -0.212835 0 1.368228 0
92
+ F F44 1 0.24061599 0.47090409 0.48124196 1 0 -0.260735 0 1.19603 0 0 -0.222862 0 1.374259 0 0 -0.231315 0 1.355181 0 0 -0.096198 -0.216336 0 1.387144 0
93
+ F F45 1 0.75938406 0.52909561 0.51875821 1 0 -0.260728 0 1.196036 0 0 -0.222855 0 1.374269 0 0 -0.231309 0 1.355191 0 0 -0.096191 -0.216329 0 1.387154 0
94
+ F F46 1 0.90016058 0.39794296 0.10660189 1 0 -0.2609 0 1.179317 0 0 -0.222203 0 1.352315 0 0 -0.231384 0 1.334475 0 0 -0.093936 -0.2156 0 1.364522 0
95
+ F F47 1 0.79353464 0.60227588 0.89350366 1 0 -0.261243 0 1.181137 0 0 -0.222058 0 1.353752 0 0 -0.231354 0 1.336082 0 0 -0.093481 -0.215389 0 1.365863 0
96
+ F F48 1 0.09984108 0.60205783 0.89339989 1 0 -0.260902 0 1.179333 0 0 -0.222206 0 1.352348 0 0 -0.231387 0 1.334508 0 0 -0.093941 -0.215602 0 1.364555 0
97
+ F F49 1 0.20646542 0.39772381 0.10649453 1 0 -0.261278 0 1.181184 0 0 -0.22207 0 1.353768 0 0 -0.231368 0 1.336098 0 0 -0.093476 -0.215401 0 1.365879 0
98
+ F F50 1 0.09483572 0.23273157 0.19003017 1 0 -0.263036 0 1.126071 0 0 -0.222403 0 1.285035 0 0 -0.23402 0 1.270999 0 0 -0.098618 -0.214168 0 1.294671 0
99
+ F F51 1 0.90516582 0.76726813 0.80996939 1 0 -0.263009 0 1.126009 0 0 -0.222338 0 1.28496 0 0 -0.233952 0 1.270918 0 0 -0.098566 -0.214103 0 1.294594 0
qmof_database/relaxed_structures/qmof-5c01e0f.cif ADDED
@@ -0,0 +1,261 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_InHC8O5F4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.90585822
5
+ _cell_length_b 17.16764390
6
+ _cell_length_c 21.76232280
7
+ _cell_angle_alpha 89.99968224
8
+ _cell_angle_beta 90.00006732
9
+ _cell_angle_gamma 89.99994066
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural InHC8O5F4
12
+ _chemical_formula_sum 'In12 H12 C96 O60 F48'
13
+ _cell_volume 5195.33721174
14
+ _cell_formula_units_Z 12
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
+ In In0 1 0.74999477 0.25082239 0.24999970 1 1.957624 0 0.776377 1.54343 0 2.769577 0
35
+ In In1 1 0.74999523 0.24917685 0.74999964 1 1.957615 0 0.776348 1.543402 0 2.769571 0
36
+ In In2 1 0.25000707 0.74917753 0.75000019 1 1.957632 0 0.776323 1.543335 0 2.769641 0
37
+ In In3 1 0.25000589 0.75082365 0.25000072 1 1.957656 0 0.77636 1.543452 0 2.769505 0
38
+ In In4 1 0.75132499 0.24910812 0.08371782 1 1.964319 0 0.781191 1.56261 0 2.771364 0
39
+ In In5 1 0.75132647 0.25089345 0.91628290 1 1.964289 0 0.781163 1.562519 0 2.771409 0
40
+ In In6 1 0.74867677 0.24910230 0.41628480 1 1.964348 0 0.781201 1.562587 0 2.771166 0
41
+ In In7 1 0.74867764 0.25089345 0.58371408 1 1.964277 0 0.781218 1.562624 0 2.77113 0
42
+ In In8 1 0.24867828 0.75089879 0.91628253 1 1.964311 0 0.78124 1.56267 0 2.771144 0
43
+ In In9 1 0.24867537 0.74910764 0.08371792 1 1.964313 0 0.781144 1.562513 0 2.771396 0
44
+ In In10 1 0.25132506 0.75089180 0.58371371 1 1.964265 0 0.781229 1.562654 0 2.771144 0
45
+ In In11 1 0.25132276 0.74910530 0.41628536 1 1.964328 0 0.781206 1.562616 0 2.771207 0
46
+ H H12 1 0.87570068 0.29871272 0.16733981 1 0.625227 0 0.324071 0.414147 0 0.880337 0
47
+ H H13 1 0.87569991 0.20128816 0.83265917 1 0.625234 0 0.32404 0.414102 0 0.880392 0
48
+ H H14 1 0.62429887 0.29871399 0.33266582 1 0.625415 0 0.324039 0.41405 0 0.880474 0
49
+ H H15 1 0.62429708 0.20128419 0.66733297 1 0.625413 0 0.324076 0.414119 0 0.880409 0
50
+ H H16 1 0.12430044 0.70129011 0.83265963 1 0.625266 0 0.324077 0.414149 0 0.880325 0
51
+ H H17 1 0.12429905 0.79871176 0.16734073 1 0.625208 0 0.324033 0.414113 0 0.880387 0
52
+ H H18 1 0.37570225 0.70128476 0.66733316 1 0.625383 0 0.324062 0.414132 0 0.880379 0
53
+ H H19 1 0.37570332 0.79871515 0.33266738 1 0.62537 0 0.324079 0.414109 0 0.880423 0
54
+ H H20 1 0.60571885 0.24998977 0.99999909 1 0.644978 0 0.336816 0.435326 0 0.842661 0
55
+ H H21 1 0.89428742 0.25000830 0.49999927 1 0.644893 0 0.336878 0.435341 0 0.842679 0
56
+ H H22 1 0.39428246 0.74999033 0.99999838 1 0.644942 0 0.336761 0.435228 0 0.842804 0
57
+ H H23 1 0.10571226 0.75000968 0.49999787 1 0.644887 0 0.336877 0.435366 0 0.842716 0
58
+ C C24 1 0.61434676 0.35637537 0.16792270 1 1.649936 0 0.247414 0.663399 0 4.150075 0
59
+ C C25 1 0.61434175 0.14362399 0.83207838 1 1.649733 0 0.247337 0.663335 0 4.149784 0
60
+ C C26 1 0.88565775 0.35637585 0.33207854 1 1.649744 0 0.247449 0.663567 0 4.149801 0
61
+ C C27 1 0.88565603 0.14362270 0.66792137 1 1.649737 0 0.247342 0.663307 0 4.150071 0
62
+ C C28 1 0.38565651 0.64362397 0.83207719 1 1.650224 0 0.247424 0.663505 0 4.149841 0
63
+ C C29 1 0.38565721 0.85637768 0.16792290 1 1.650284 0 0.247349 0.663369 0 4.150051 0
64
+ C C30 1 0.11434697 0.64362058 0.66792090 1 1.64993 0 0.247391 0.663342 0 4.150088 0
65
+ C C31 1 0.11434293 0.85637547 0.33207991 1 1.649688 0 0.247328 0.663366 0 4.150033 0
66
+ C C32 1 0.54473361 0.42327510 0.16512503 1 0.118546 0 -0.020659 -0.20414 0 3.979199 0
67
+ C C33 1 0.54473444 0.07672490 0.83487461 1 0.118705 0 -0.02065 -0.204058 0 3.979161 0
68
+ C C34 1 0.95526722 0.42327549 0.33487591 1 0.118763 0 -0.020646 -0.204052 0 3.979103 0
69
+ C C35 1 0.95526702 0.07672532 0.66512543 1 0.118702 0 -0.020656 -0.204078 0 3.97923 0
70
+ C C36 1 0.45526679 0.57672599 0.83487394 1 0.118882 0 -0.020635 -0.203977 0 3.979059 0
71
+ C C37 1 0.45526884 0.92327619 0.16512666 1 0.118769 0 -0.020591 -0.203944 0 3.978986 0
72
+ C C38 1 0.04473462 0.57672501 0.66512490 1 0.118501 0 -0.020665 -0.20407 0 3.97918 0
73
+ C C39 1 0.04473410 0.92327285 0.33487631 1 0.118637 0 -0.020656 -0.204096 0 3.979212 0
74
+ C C40 1 0.47923175 0.43657731 0.21285748 1 0.511042 0 0.098731 0.165683 0 4.074676 0
75
+ C C41 1 0.47923467 0.06342216 0.78714304 1 0.511479 0 0.098763 0.165677 0 4.074783 0
76
+ C C42 1 0.02076317 0.43658073 0.28714211 1 0.511495 0 0.098735 0.165575 0 4.074788 0
77
+ C C43 1 0.02076524 0.06342203 0.71285668 1 0.511498 0 0.098719 0.165561 0 4.074819 0
78
+ C C44 1 0.52076433 0.56342029 0.78714058 1 0.511512 0 0.098738 0.165635 0 4.074736 0
79
+ C C45 1 0.52077004 0.93658009 0.21285732 1 0.511491 0 0.098737 0.165686 0 4.074711 0
80
+ C C46 1 0.97923435 0.56341919 0.71285687 1 0.511503 0 0.098729 0.165684 0 4.074714 0
81
+ C C47 1 0.97923444 0.93657789 0.28714460 1 0.511538 0 0.098754 0.165669 0 4.074736 0
82
+ C C48 1 0.41841634 0.50103638 0.21257334 1 0.58555 0 0.102023 0.172952 0 4.069783 0
83
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84
+ C C50 1 0.08157707 0.50104034 0.28742413 1 0.584677 0 0.101976 0.173056 0 4.069818 0
85
+ C C51 1 0.08158074 0.99896215 0.71257343 1 0.584658 0 0.10209 0.173104 0 4.069733 0
86
+ C C52 1 0.58157975 0.49896063 0.78742472 1 0.584731 0 0.101932 0.172887 0 4.069823 0
87
+ C C53 1 0.58158242 0.00103876 0.21257357 1 0.584697 0 0.101996 0.172895 0 4.069798 0
88
+ C C54 1 0.91842189 0.49896017 0.71257301 1 0.584655 0 0.101934 0.17286 0 4.069865 0
89
+ C C55 1 0.91841894 0.00103835 0.28742693 1 0.584686 0 0.102063 0.173033 0 4.069875 0
90
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91
+ C C57 1 0.42017919 0.94525298 0.83589737 1 0.091518 0 -0.018423 -0.203929 0 3.974626 0
92
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93
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94
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95
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96
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97
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98
+ C C64 1 0.48501837 0.54106665 0.11599948 1 0.540453 0 0.100445 0.168325 0 4.068989 0
99
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100
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101
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102
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109
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110
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111
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113
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114
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117
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118
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119
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120
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121
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122
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124
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128
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201
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202
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203
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208
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209
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qmof_database/relaxed_structures/qmof-5c4b8f9.cif ADDED
@@ -0,0 +1,122 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH8(C3N)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.41434581
5
+ _cell_length_b 8.98053932
6
+ _cell_length_c 12.84915549
7
+ _cell_angle_alpha 92.39866284
8
+ _cell_angle_beta 98.20648503
9
+ _cell_angle_gamma 105.33581817
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH8(C3N)4
12
+ _chemical_formula_sum 'Cd3 H24 C36 N12'
13
+ _cell_volume 923.56074484
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_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 0.99914002 0.99587619 0.99930807 1 0 0.959583 0 2.072224 0 0 0.764577 0 2.549813 0 0 0.809673 0 2.507943 0 0 0.749777 0.733184 0 2.578184 0
49
+ Cd Cd1 1 0.78878293 0.17126267 0.59619750 1 0 0.869339 0 2.103668 0 0 0.657202 0 2.577598 0 0 0.703983 0 2.538892 0 0 0.718017 0.62477 0 2.603664 0
50
+ Cd Cd2 1 0.38104410 0.59221601 0.07979706 1 0 0.624547 0 2.449479 0 0 0.443012 0 2.951207 0 0 0.47289 0 2.913877 0 0 0.515343 0.422732 0 2.976373 0
51
+ H H3 1 0.18794389 0.85299617 0.19853581 1 0 0.070703 0 0.95922 0 0 0.078777 0 1.026587 0 0 0.07976 0 1.026948 0 0 0.109848 0.078014 0 1.026397 0
52
+ H H4 1 0.27348106 0.89669473 0.39256793 1 0 0.113323 0 0.96127 0 0 0.118815 0 1.028235 0 0 0.121695 0 1.027654 0 0 0.106706 0.116739 0 1.028775 0
53
+ H H5 1 0.22514633 0.13288766 0.48682927 1 0 0.099955 0 0.933406 0 0 0.111191 0 0.99032 0 0 0.113165 0 0.990076 0 0 0.109064 0.109763 0 0.990499 0
54
+ H H6 1 0.09327424 0.30459858 0.38255089 1 0 0.118281 0 0.956087 0 0 0.127957 0 1.015464 0 0 0.130732 0 1.01506 0 0 0.109418 0.125985 0 1.015855 0
55
+ H H7 1 0.04876372 0.46799876 0.27793524 1 0 0.11837 0 0.955496 0 0 0.128925 0 1.011597 0 0 0.132216 0 1.01054 0 0 0.111419 0.126574 0 1.012494 0
56
+ H H8 1 0.90094599 0.61666870 0.15619083 1 0 0.093797 0 0.951445 0 0 0.105738 0 1.009813 0 0 0.107663 0 1.00947 0 0 0.106904 0.10433 0 1.010119 0
57
+ H H9 1 0.75308031 0.49233183 0.97900257 1 0 0.101748 0 0.972846 0 0 0.109266 0 1.036669 0 0 0.110914 0 1.039031 0 0 0.10311 0.108083 0 1.035168 0
58
+ H H10 1 0.76929404 0.22404470 0.92637745 1 0 0.078493 0 0.935782 0 0 0.08688 0 0.99724 0 0 0.089019 0 0.996094 0 0 0.113162 0.085317 0 0.998093 0
59
+ H H11 1 0.89722993 0.85289391 0.62274108 1 0 0.071184 0 0.976515 0 0 0.076544 0 1.047409 0 0 0.078377 0 1.04668 0 0 0.109474 0.075186 0 1.048008 0
60
+ H H12 1 0.93851837 0.62668558 0.51625990 1 0 0.107233 0 0.961339 0 0 0.114048 0 1.02541 0 0 0.116536 0 1.025763 0 0 0.107222 0.112266 0 1.025295 0
61
+ H H13 1 0.85211056 0.60689009 0.32003605 1 0 0.085076 0 0.965283 0 0 0.098365 0 1.023796 0 0 0.100362 0 1.022999 0 0 0.105024 0.096929 0 1.024341 0
62
+ H H14 1 0.73756974 0.80959263 0.23836562 1 0 0.095069 0 0.995573 0 0 0.104422 0 1.06159 0 0 0.10653 0 1.06173 0 0 0.100459 0.102887 0 1.061665 0
63
+ H H15 1 0.61887474 0.96201526 0.18141893 1 0 0.104712 0 0.970979 0 0 0.115528 0 1.032308 0 0 0.117866 0 1.032161 0 0 0.10468 0.113767 0 1.032671 0
64
+ H H16 1 0.49290345 0.16893037 0.11843061 1 0 0.103506 0 0.948619 0 0 0.115573 0 1.003598 0 0 0.117637 0 1.002987 0 0 0.1073 0.114021 0 1.004129 0
65
+ H H17 1 0.48172134 0.38117786 0.25005156 1 0 0.096094 0 0.97863 0 0 0.103598 0 1.046912 0 0 0.105982 0 1.046897 0 0 0.098707 0.10186 0 1.047071 0
66
+ H H18 1 0.59659295 0.37281075 0.43883984 1 0 0.08096 0 0.917489 0 0 0.092549 0 0.973106 0 0 0.094938 0 0.971635 0 0 0.118553 0.090795 0 0.974217 0
67
+ H H19 1 0.49135735 0.83951997 0.54832177 1 0 0.082646 0 0.936923 0 0 0.088309 0 1.002912 0 0 0.0913 0 1.000338 0 0 0.114813 0.08615 0 1.004759 0
68
+ H H20 1 0.25331588 0.68897901 0.62872678 1 0 0.120421 0 0.995811 0 0 0.124618 0 1.061879 0 0 0.12879 0 1.059601 0 0 0.103603 0.121617 0 1.063639 0
69
+ H H21 1 0.14119634 0.83203182 0.76398572 1 0 0.091866 0 0.944358 0 0 0.104413 0 1.001025 0 0 0.106463 0 1.000246 0 0 0.105104 0.102904 0 1.001663 0
70
+ H H22 1 0.26654891 0.11413992 0.80568072 1 0 0.114876 0 0.975888 0 0 0.121392 0 1.042099 0 0 0.124412 0 1.041392 0 0 0.105394 0.119244 0 1.042713 0
71
+ H H23 1 0.32362851 0.35481874 0.78166688 1 0 0.115379 0 0.947862 0 0 0.127293 0 1.002608 0 0 0.129866 0 1.002839 0 0 0.112544 0.125462 0 1.00258 0
72
+ H H24 1 0.47800949 0.63346510 0.82178713 1 0 0.093728 0 0.93529 0 0 0.107343 0 0.989843 0 0 0.109238 0 0.989299 0 0 0.10983 0.105945 0 0.99029 0
73
+ H H25 1 0.77055117 0.72537592 0.78290475 1 0 0.104402 0 0.96822 0 0 0.113084 0 1.031583 0 0 0.115589 0 1.03151 0 0 0.103873 0.111306 0 1.031733 0
74
+ H H26 1 0.89215194 0.53080845 0.69851367 1 0 0.073701 0 0.947503 0 0 0.083251 0 1.009499 0 0 0.085458 0 1.008084 0 0 0.112114 0.081643 0 1.010525 0
75
+ C C27 1 0.16706841 0.95136417 0.24199748 1 0 0.131305 0 3.712325 0 0 0.103405 0 3.961974 0 0 0.109368 0 3.981912 0 0 0.04822 0.099587 0 3.948279 0
76
+ C C28 1 0.21603108 0.97736890 0.35104213 1 0 -0.111459 0 3.714403 0 0 -0.125387 0 3.966072 0 0 -0.131796 0 3.988556 0 0 -0.08049 -0.12122 0 3.950908 0
77
+ C C29 1 0.18949084 0.10675797 0.40176986 1 0 0.004158 0 3.707142 0 0 -0.014315 0 3.959474 0 0 -0.011427 0 3.978534 0 0 -0.06279 -0.015943 0 3.946379 0
78
+ C C30 1 0.11472845 0.20404209 0.34263908 1 0 -0.131888 0 3.674655 0 0 -0.152467 0 3.922273 0 0 -0.159113 0 3.943932 0 0 -0.074673 -0.148148 0 3.907688 0
79
+ C C31 1 0.06688116 0.16911184 0.23349444 1 0 0.168699 0 3.748192 0 0 0.167285 0 3.987476 0 0 0.172629 0 4.009352 0 0 0.118905 0.163743 0 3.972581 0
80
+ C C32 1 0.98180212 0.26531823 0.16646900 1 0 0.179041 0 3.765245 0 0 0.174621 0 4.005886 0 0 0.181236 0 4.027001 0 0 0.120158 0.170268 0 3.991503 0
81
+ C C33 1 0.98083673 0.41507408 0.20110502 1 0 -0.152651 0 3.706977 0 0 -0.170397 0 3.954731 0 0 -0.177486 0 3.97593 0 0 -0.07993 -0.165832 0 3.94053 0
82
+ C C34 1 0.89954183 0.49818589 0.13313542 1 0 -0.008346 0 3.734644 0 0 -0.025625 0 3.983498 0 0 -0.023641 0 4.004299 0 0 -0.068082 -0.026632 0 3.969269 0
83
+ C C35 1 0.81781789 0.43023915 0.03360146 1 0 -0.109782 0 3.725349 0 0 -0.120648 0 3.970377 0 0 -0.128042 0 3.99446 0 0 -0.079889 -0.115851 0 3.954099 0
84
+ C C36 1 0.82601595 0.28176767 0.00451991 1 0 0.134254 0 3.717069 0 0 0.106937 0 3.963546 0 0 0.113024 0 3.982181 0 0 0.05167 0.103065 0 3.950699 0
85
+ C C37 1 0.86244295 0.83684301 0.53713978 1 0 0.127146 0 3.719297 0 0 0.096319 0 3.970926 0 0 0.102261 0 3.990296 0 0 0.047312 0.092539 0 3.957633 0
86
+ C C38 1 0.88467762 0.71233562 0.47817368 1 0 -0.115685 0 3.726641 0 0 -0.125994 0 3.972804 0 0 -0.132745 0 3.994948 0 0 -0.080248 -0.121614 0 3.957824 0
87
+ C C39 1 0.83789832 0.70270698 0.36917319 1 0 -0.00039 0 3.726932 0 0 -0.016756 0 3.969956 0 0 -0.013967 0 3.989025 0 0 -0.064945 -0.018288 0 3.95685 0
88
+ C C40 1 0.77226682 0.81573977 0.32346773 1 0 -0.125121 0 3.704737 0 0 -0.145254 0 3.951174 0 0 -0.151933 0 3.973686 0 0 -0.076855 -0.140975 0 3.936096 0
89
+ C C41 1 0.75131850 0.93634595 0.38806003 1 0 0.18154 0 3.73971 0 0 0.176052 0 3.980677 0 0 0.182746 0 4.000692 0 0 0.12359 0.171616 0 3.967105 0
90
+ C C42 1 0.67600783 0.05773559 0.34475323 1 0 0.179011 0 3.739916 0 0 0.17528 0 3.981042 0 0 0.181631 0 4.001532 0 0 0.122481 0.171116 0 3.967085 0
91
+ C C43 1 0.61369999 0.05436855 0.23721068 1 0 -0.130114 0 3.678297 0 0 -0.150563 0 3.926569 0 0 -0.157128 0 3.947902 0 0 -0.077394 -0.146305 0 3.912243 0
92
+ C C44 1 0.54361522 0.17073078 0.20151403 1 0 0.00137 0 3.708763 0 0 -0.016583 0 3.955554 0 0 -0.013637 0 3.975276 0 0 -0.066107 -0.018175 0 3.941982 0
93
+ C C45 1 0.53714352 0.28859965 0.27356841 1 0 -0.115489 0 3.732337 0 0 -0.127644 0 3.98191 0 0 -0.134722 0 4.005293 0 0 -0.083544 -0.123059 0 3.966149 0
94
+ C C46 1 0.60075221 0.28401440 0.37922104 1 0 0.129531 0 3.72275 0 0 0.099513 0 3.97649 0 0 0.106004 0 3.994361 0 0 0.048382 0.095371 0 3.964195 0
95
+ C C47 1 0.43802832 0.89698923 0.60551816 1 0 0.139148 0 3.695539 0 0 0.110554 0 3.948877 0 0 0.117102 0 3.96601 0 0 0.050476 0.106344 0 3.937114 0
96
+ C C48 1 0.30407360 0.81325004 0.65059772 1 0 -0.122979 0 3.709859 0 0 -0.13229 0 3.952663 0 0 -0.13929 0 3.974097 0 0 -0.081592 -0.127671 0 3.938128 0
97
+ C C49 1 0.24204326 0.89270710 0.72372458 1 0 -0.003908 0 3.731088 0 0 -0.019758 0 3.975847 0 0 -0.017796 0 3.996883 0 0 -0.06597 -0.020752 0 3.961363 0
98
+ C C50 1 0.31208055 0.05158833 0.74733588 1 0 -0.137143 0 3.687381 0 0 -0.155149 0 3.929746 0 0 -0.162006 0 3.951685 0 0 -0.078572 -0.150663 0 3.914945 0
99
+ C C51 1 0.44561174 0.12724173 0.69792215 1 0 0.169008 0 3.765108 0 0 0.166654 0 4.004648 0 0 0.172395 0 4.025148 0 0 0.118338 0.162865 0 3.990737 0
100
+ C C52 1 0.52837545 0.29569692 0.72090112 1 0 0.182364 0 3.748516 0 0 0.179131 0 3.986999 0 0 0.185933 0 4.006678 0 0 0.123271 0.174522 0 3.973753 0
101
+ C C53 1 0.45064281 0.39681971 0.76587705 1 0 -0.123701 0 3.688503 0 0 -0.144177 0 3.933969 0 0 -0.150656 0 3.95521 0 0 -0.071248 -0.139973 0 3.919738 0
102
+ C C54 1 0.53671522 0.55277203 0.78760634 1 0 0.00409 0 3.721976 0 0 -0.013678 0 3.970181 0 0 -0.011136 0 3.989792 0 0 -0.061286 -0.01507 0 3.956725 0
103
+ C C55 1 0.69864473 0.60472235 0.76508689 1 0 -0.114705 0 3.727369 0 0 -0.126885 0 3.973849 0 0 -0.133176 0 3.995997 0 0 -0.081964 -0.1228 0 3.958858 0
104
+ C C56 1 0.76633908 0.49774069 0.71871721 1 0 0.117744 0 3.73994 0 0 0.089928 0 3.987791 0 0 0.095599 0 4.007091 0 0 0.04511 0.086313 0 3.974559 0
105
+ C C57 1 0.37422414 0.63003020 0.24994535 1 0 -0.178897 0 3.376269 0 0 -0.139232 0 3.703289 0 0 -0.142879 0 3.715402 0 0 -0.048427 -0.136432 0 3.694646 0
106
+ C C58 1 0.02694253 0.34820085 0.58802004 1 0 -0.203532 0 3.322032 0 0 -0.172667 0 3.648205 0 0 -0.176701 0 3.658398 0 0 -0.04544 -0.16952 0 3.640884 0
107
+ C C59 1 0.21280129 0.72344618 0.00245115 1 0 -0.065869 0 3.232943 0 0 -0.046542 0 3.536201 0 0 -0.042141 0 3.545226 0 0 -0.004133 -0.049396 0 3.529893 0
108
+ C C60 1 0.30810053 0.34791871 0.01685290 1 0 -0.088372 0 3.274527 0 0 -0.064612 0 3.595944 0 0 -0.062446 0 3.604768 0 0 -0.014871 -0.06595 0 3.589809 0
109
+ C C61 1 0.90608131 0.02516964 0.83153359 1 0 -0.112728 0 3.21216 0 0 -0.098305 0 3.522634 0 0 -0.09636 0 3.531484 0 0 0.003603 -0.099312 0 3.516421 0
110
+ C C62 1 0.62871610 0.72807837 0.04552105 1 0 -0.086659 0 3.259461 0 0 -0.06378 0 3.573938 0 0 -0.060281 0 3.580762 0 0 -0.001851 -0.066003 0 3.569158 0
111
+ N N63 1 0.09422511 0.04377188 0.18485724 1 0 -0.341126 0 3.232738 0 0 -0.271987 0 3.488808 0 0 -0.290273 0 3.508087 0 0 -0.322962 -0.259419 0 3.475397 0
112
+ N N64 1 0.90676095 0.20286621 0.06880694 1 0 -0.350644 0 3.270887 0 0 -0.282845 0 3.526737 0 0 -0.301161 0 3.546356 0 0 -0.32664 -0.270288 0 3.513037 0
113
+ N N65 1 0.79713490 0.94482291 0.49360148 1 0 -0.334764 0 3.229433 0 0 -0.264498 0 3.487791 0 0 -0.281659 0 3.504767 0 0 -0.322078 -0.252804 0 3.476024 0
114
+ N N66 1 0.66830686 0.17221879 0.41378491 1 0 -0.344217 0 3.23945 0 0 -0.278233 0 3.501567 0 0 -0.295438 0 3.519253 0 0 -0.322517 -0.266512 0 3.489299 0
115
+ N N67 1 0.50794577 0.04922439 0.62903477 1 0 -0.341185 0 3.225375 0 0 -0.277535 0 3.486854 0 0 -0.29418 0 3.504214 0 0 -0.32471 -0.266128 0 3.474793 0
116
+ N N68 1 0.68314670 0.34788864 0.69644362 1 0 -0.343819 0 3.240223 0 0 -0.274302 0 3.495596 0 0 -0.291597 0 3.513232 0 0 -0.32366 -0.262438 0 3.483365 0
117
+ N N69 1 0.36407029 0.65990195 0.33809697 1 0 -0.364703 0 2.775736 0 0 -0.337643 0 3.001592 0 0 -0.345938 0 3.018181 0 0 -0.365222 -0.331859 0 2.990125 0
118
+ N N70 1 0.14978180 0.44279221 0.57967211 1 0 -0.375251 0 2.855871 0 0 -0.341933 0 3.091041 0 0 -0.351183 0 3.107039 0 0 -0.36439 -0.335593 0 3.080042 0
119
+ N N71 1 0.13438845 0.81036517 0.97977779 1 0 -0.406887 0 3.08974 0 0 -0.342737 0 3.369156 0 0 -0.361891 0 3.382495 0 0 -0.375702 -0.329688 0 3.35983 0
120
+ N N72 1 0.25910349 0.21555642 0.98913528 1 0 -0.407236 0 2.95722 0 0 -0.359146 0 3.220943 0 0 -0.374133 0 3.235096 0 0 -0.362777 -0.348926 0 3.211242 0
121
+ N N73 1 0.86521953 0.04609823 0.74374452 1 0 -0.392883 0 3.090322 0 0 -0.32878 0 3.371676 0 0 -0.346634 0 3.386915 0 0 -0.369622 -0.316755 0 3.361129 0
122
+ N N74 1 0.75709512 0.80756860 0.03138831 1 0 -0.395267 0 3.019176 0 0 -0.340006 0 3.296705 0 0 -0.356387 0 3.308973 0 0 -0.362395 -0.328825 0 3.288187 0
qmof_database/relaxed_structures/qmof-5c8a431.cif ADDED
@@ -0,0 +1,164 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH22C26(NO2)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.08317627
5
+ _cell_length_b 11.18846250
6
+ _cell_length_c 15.26400000
7
+ _cell_angle_alpha 102.26582651
8
+ _cell_angle_beta 92.19141977
9
+ _cell_angle_gamma 108.69349103
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH22C26(NO2)3
12
+ _chemical_formula_sum 'Cd2 H44 C52 N6 O12'
13
+ _cell_volume 1426.35077018
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Cd Cd0 1 0.54751665 0.16149641 0.58076431 1 0 1.133872 0 1.725104 0 0 0.941727 0 2.177619 0 0 1.001806 0 2.122491 0 1.28459 0 0.775216 0.898449 0 2.215472 0
50
+ Cd Cd1 1 0.45248471 0.83850402 0.41923552 1 0 1.133933 0 1.725046 0 0 0.94178 0 2.177579 0 0 1.001869 0 2.122431 0 1.284583 0 0.775237 0.898503 0 2.215432 0
51
+ H H2 1 0.96476811 0.14926847 0.45312451 1 0 0.119085 0 0.962743 0 0 0.129254 0 1.023184 0 0 0.131185 0 1.023199 0 0.155731 0 0.125569 0.127761 0 1.023388 0
52
+ H H3 1 0.03523066 0.85073099 0.54687577 1 0 0.119074 0 0.962716 0 0 0.129225 0 1.023185 0 0 0.131155 0 1.023197 0 0.155739 0 0.12558 0.127743 0 1.023375 0
53
+ H H4 1 0.17438124 0.01128867 0.44307649 1 0 0.12034 0 0.968731 0 0 0.125525 0 1.033426 0 0 0.12867 0 1.032044 0 0.161071 0 0.11702 0.12322 0 1.034495 0
54
+ H H5 1 0.82561674 0.98870884 0.55692282 1 0 0.120387 0 0.968743 0 0 0.125562 0 1.033442 0 0 0.128704 0 1.03206 0 0.161101 0 0.117016 0.123257 0 1.034511 0
55
+ H H6 1 0.37915824 0.57904521 0.58169806 1 0 0.128576 0 0.991934 0 0 0.134761 0 1.057812 0 0 0.139201 0 1.055113 0 0.165758 0 0.109383 0.131575 0 1.059882 0
56
+ H H7 1 0.62084053 0.42095425 0.41830091 1 0 0.128559 0 0.991968 0 0 0.134775 0 1.057811 0 0 0.139214 0 1.055112 0 0.16576 0 0.109378 0.131592 0 1.059873 0
57
+ H H8 1 0.60524459 0.74643558 0.67782134 1 0 0.104106 0 0.917681 0 0 0.118487 0 0.967139 0 0 0.121003 0 0.966093 0 0.099146 0 0.115105 0.116605 0 0.968055 0
58
+ H H9 1 0.39475568 0.25356485 0.32217847 1 0 0.104087 0 0.917743 0 0 0.118469 0 0.967198 0 0 0.120986 0 0.966151 0 0.099147 0 0.115098 0.116587 0 0.968112 0
59
+ H H10 1 0.80112940 0.67932810 0.76066028 1 0 0.107661 0 0.950274 0 0 0.116446 0 1.00898 0 0 0.119963 0 1.007751 0 0.118344 0 0.106881 0.113961 0 1.009918 0
60
+ H H11 1 0.19886976 0.32067233 0.23933950 1 0 0.107679 0 0.950265 0 0 0.116474 0 1.00896 0 0 0.119991 0 1.007731 0 0.118416 0 0.106885 0.113988 0 1.009898 0
61
+ H H12 1 0.75932921 0.44110815 0.73597554 1 0 0.079369 0 0.930148 0 0 0.089153 0 0.990095 0 0 0.091173 0 0.988841 0 0.109131 0 0.117285 0.087626 0 0.991125 0
62
+ H H13 1 0.24067215 0.55889227 0.26402430 1 0 0.079379 0 0.930148 0 0 0.089178 0 0.990079 0 0 0.091186 0 0.98884 0 0.10913 0 0.117294 0.087653 0 0.991107 0
63
+ H H14 1 0.07558294 0.24556603 0.68943284 1 0 0.098145 0 0.962134 0 0 0.105732 0 1.026479 0 0 0.108985 0 1.024508 0 0.083624 0 0.102662 0.103431 0 1.027882 0
64
+ H H15 1 0.92441693 0.75443342 0.31056812 1 0 0.098134 0 0.962123 0 0 0.105712 0 1.026494 0 0 0.108967 0 1.024517 0 0.083298 0 0.102655 0.103417 0 1.027883 0
65
+ H H16 1 0.30901467 0.35196532 0.80302322 1 0 0.108216 0 0.967012 0 0 0.117115 0 1.029345 0 0 0.120214 0 1.028722 0 0.079102 0 0.10226 0.114972 0 1.029894 0
66
+ H H17 1 0.69098520 0.64803413 0.19697709 1 0 0.108201 0 0.967025 0 0 0.117091 0 1.029367 0 0 0.120189 0 1.028745 0 0.079086 0 0.102256 0.114948 0 1.029917 0
67
+ H H18 1 0.00715992 0.36175331 0.01446611 1 0 0.11333 0 0.940189 0 0 0.122898 0 1.000765 0 0 0.126839 0 0.998657 0 0.085013 0 0.105551 0.120159 0 1.002302 0
68
+ H H19 1 0.99284034 0.63824712 0.98553436 1 0 0.113292 0 0.940126 0 0 0.122832 0 1.000736 0 0 0.126772 0 0.998631 0 0.085034 0 0.105531 0.120098 0 1.002266 0
69
+ H H20 1 0.77243233 0.25506359 0.89721900 1 0 0.105415 0 0.93288 0 0 0.115523 0 0.989835 0 0 0.119753 0 0.986022 0 0.077886 0 0.105169 0.11246 0 0.992582 0
70
+ H H21 1 0.22756463 0.74493683 0.10278205 1 0 0.105321 0 0.932962 0 0 0.115463 0 0.98989 0 0 0.119695 0 0.986075 0 0.077655 0 0.105129 0.1124 0 0.992637 0
71
+ H H22 1 0.45678702 0.52971579 0.91037260 1 0 0.060938 0 0.907321 0 0 0.074955 0 0.966508 0 0 0.075249 0 0.96611 0 0.046023 0 0.106472 0.074721 0 0.966907 0
72
+ H H23 1 0.54321246 0.47028270 0.08962754 1 0 0.060966 0 0.907273 0 0 0.074984 0 0.966454 0 0 0.075279 0 0.966055 0 0.046004 0 0.106484 0.07475 0 0.966852 0
73
+ H H24 1 0.47458551 0.37908262 0.92270571 1 0 0.067242 0 0.901789 0 0 0.082877 0 0.957907 0 0 0.083337 0 0.956989 0 0.074668 0 0.11041 0.082535 0 0.958614 0
74
+ H H25 1 0.52541475 0.62091781 0.07729410 1 0 0.067241 0 0.901788 0 0 0.082878 0 0.9579 0 0 0.083337 0 0.956983 0 0.074664 0 0.110401 0.082536 0 0.958605 0
75
+ H H26 1 0.25200488 0.67130889 0.69565796 1 0 0.084496 0 0.978614 0 0 0.093814 0 1.044501 0 0 0.096623 0 1.042462 0 0.050911 0 0.098282 0.091672 0 1.046255 0
76
+ H H27 1 0.74799649 0.32869154 0.30434188 1 0 0.084505 0 0.978632 0 0 0.093831 0 1.044497 0 0 0.096641 0 1.042455 0 0.050905 0 0.098289 0.091689 0 1.046251 0
77
+ H H28 1 0.12810445 0.69388332 0.83904272 1 0 0.111284 0 0.939167 0 0 0.124375 0 0.992783 0 0 0.128099 0 0.991234 0 0.084732 0 0.105346 0.121353 0 0.994719 0
78
+ H H29 1 0.87189692 0.30611711 0.16095712 1 0 0.111279 0 0.939191 0 0 0.124377 0 0.992803 0 0 0.128097 0 0.991259 0 0.084722 0 0.105339 0.121354 0 0.99474 0
79
+ H H30 1 0.13228828 0.07401162 0.81769849 1 0 0.100356 0 1.002102 0 0 0.106093 0 1.072933 0 0 0.10842 0 1.073969 0 0.094302 0 0.097098 0.104363 0 1.072548 0
80
+ H H31 1 0.86771198 0.92598881 0.18230132 1 0 0.100361 0 1.002113 0 0 0.106087 0 1.072951 0 0 0.108415 0 1.073987 0 0.094316 0 0.0971 0.104358 0 1.072567 0
81
+ H H32 1 0.25973619 0.05125749 0.67855213 1 0 0.094234 0 0.945839 0 0 0.105046 0 1.006784 0 0 0.107946 0 1.004446 0 0.099471 0 0.103354 0.102817 0 1.008694 0
82
+ H H33 1 0.74026407 0.94874294 0.32144768 1 0 0.094213 0 0.945877 0 0 0.105009 0 1.006841 0 0 0.107927 0 1.004484 0 0.099492 0 0.103336 0.10278 0 1.008751 0
83
+ H H34 1 0.94613458 0.02841983 0.91196266 1 0 0.065089 0 0.911434 0 0 0.079153 0 0.970602 0 0 0.079012 0 0.971 0 0.070644 0 0.107027 0.079246 0 0.970381 0
84
+ H H35 1 0.05386529 0.97157962 0.08803830 1 0 0.065062 0 0.911399 0 0 0.079135 0 0.97059 0 0 0.078993 0 0.970989 0 0.070638 0 0.107019 0.079227 0 0.970368 0
85
+ H H36 1 0.14200428 0.09026567 0.96686318 1 0 0.064351 0 0.906818 0 0 0.078555 0 0.964638 0 0 0.079 0 0.964095 0 0.06454 0 0.107199 0.078225 0 0.965077 0
86
+ H H37 1 0.85799190 0.90973281 0.03313689 1 0 0.064295 0 0.906766 0 0 0.078542 0 0.964578 0 0 0.078988 0 0.964033 0 0.064502 0 0.107202 0.07821 0 0.965017 0
87
+ H H38 1 0.98623404 0.37958673 0.42532075 1 0 0.068627 0 0.956692 0 0 0.0842 0 1.02352 0 0 0.084376 0 1.02516 0 0.03301 0 0.088511 0.084091 0 1.022386 0
88
+ H H39 1 0.01376622 0.62041370 0.57467840 1 0 0.068642 0 0.956729 0 0 0.08423 0 1.023533 0 0 0.084406 0 1.025167 0 0.033011 0 0.088519 0.084122 0 1.022396 0
89
+ H H40 1 0.15963247 0.51615617 0.46477907 1 0 0.080135 0 0.948351 0 0 0.096664 0 1.010338 0 0 0.097424 0 1.011113 0 0.044986 0 0.091251 0.096038 0 1.009944 0
90
+ H H41 1 0.84036890 0.48384426 0.53522076 1 0 0.080144 0 0.948276 0 0 0.096673 0 1.010253 0 0 0.09743 0 1.011024 0 0.045002 0 0.09125 0.096046 0 1.009861 0
91
+ H H42 1 0.97380456 0.34326522 0.58317768 1 0 0.093104 0 0.943335 0 0 0.106407 0 1.008326 0 0 0.107912 0 1.0076 0 0.125178 0 0.111863 0.105194 0 1.009007 0
92
+ H H43 1 0.02619681 0.65673521 0.41682216 1 0 0.093103 0 0.94335 0 0 0.106442 0 1.0083 0 0 0.107948 0 1.007572 0 0.125169 0 0.111874 0.105229 0 1.008982 0
93
+ H H44 1 0.15579748 0.47084121 0.61793854 1 0 0.065455 0 0.949673 0 0 0.081541 0 1.014677 0 0 0.081714 0 1.014911 0 0.055704 0 0.106902 0.081338 0 1.0146 0
94
+ H H45 1 0.84420278 0.52915922 0.38206127 1 0 0.065473 0 0.949663 0 0 0.081562 0 1.014682 0 0 0.081735 0 1.014916 0 0.055699 0 0.106898 0.081358 0 1.014605 0
95
+ C C46 1 0.08616177 0.17836725 0.48035300 1 0 -0.041034 0 3.644378 0 0 -0.083006 0 3.903276 0 0 -0.081977 0 3.923697 0 0.294509 0 0.012091 -0.083614 0 3.889618 0
96
+ C C47 1 0.91383771 0.82163123 0.51964714 1 0 -0.040878 0 3.644397 0 0 -0.082838 0 3.903292 0 0 -0.081806 0 3.923714 0 0.294482 0 0.012129 -0.083457 0 3.889628 0
97
+ C C48 1 0.18985865 0.11108396 0.47689431 1 0 0.014864 0 3.737503 0 0 -0.017337 0 4.004115 0 0 -0.016676 0 4.025681 0 0.426652 0 0.00528 -0.017801 0 3.989462 0
98
+ C C49 1 0.81013933 0.88891355 0.52310761 1 0 0.014704 0 3.737642 0 0 -0.01749 0 4.004259 0 0 -0.016827 0 4.025824 0 0.426674 0 0.005242 -0.017954 0 3.989608 0
99
+ C C50 1 0.31274267 0.30827441 0.55775810 1 0 0.21763 0 3.736663 0 0 0.182077 0 4.002083 0 0 0.193397 0 4.019655 0 0.953085 0 0.208951 0.174748 0 3.989908 0
100
+ C C51 1 0.68725720 0.69172505 0.44224155 1 0 0.217678 0 3.73664 0 0 0.182159 0 4.002015 0 0 0.193479 0 4.019588 0 0.95337 0 0.20898 0.174831 0 3.989839 0
101
+ C C52 1 0.44259476 0.41796647 0.61189624 1 0 0.165949 0 3.797975 0 0 0.165614 0 4.045338 0 0 0.171734 0 4.065334 0 0.512487 0 0.119041 0.16137 0 4.031684 0
102
+ C C53 1 0.55740621 0.58203299 0.38810278 1 0 0.16596 0 3.797955 0 0 0.16559 0 4.045358 0 0 0.17171 0 4.065355 0 0.512489 0 0.119026 0.161344 0 4.031706 0
103
+ C C54 1 0.46014311 0.54887894 0.61900505 1 0 -0.158686 0 3.694117 0 0 -0.182632 0 3.950118 0 0 -0.189062 0 3.969418 0 -0.103051 0 -0.087954 -0.178383 0 3.937181 0
104
+ C C55 1 0.53985786 0.45112051 0.38099462 1 0 -0.158608 0 3.694099 0 0 -0.182572 0 3.95009 0 0 -0.189001 0 3.969391 0 -0.103043 0 -0.08791 -0.178322 0 3.937155 0
105
+ C C56 1 0.58979097 0.64429650 0.67273368 1 0 0.005816 0 3.71803 0 0 -0.013295 0 3.970227 0 0 -0.009592 0 3.987579 0 0.017918 0 -0.064549 -0.015457 0 3.958298 0
106
+ C C57 1 0.41020890 0.35570296 0.32726532 1 0 0.005813 0 3.718093 0 0 -0.013295 0 3.970288 0 0 -0.009593 0 3.987641 0 0.017911 0 -0.064558 -0.015458 0 3.95836 0
107
+ C C58 1 0.69878302 0.60777295 0.71773043 1 0 -0.129195 0 3.736461 0 0 -0.140813 0 3.986392 0 0 -0.146092 0 4.0049 0 -0.077151 0 -0.084456 -0.137487 0 3.973824 0
108
+ C C59 1 0.30121724 0.39222748 0.28226938 1 0 -0.129273 0 3.736485 0 0 -0.140902 0 3.986419 0 0 -0.14618 0 4.004924 0 -0.077207 0 -0.084487 -0.137576 0 3.973853 0
109
+ C C60 1 0.67579925 0.47533453 0.70430250 1 0 0.138643 0 3.72581 0 0 0.1091 0 3.980114 0 0 0.116492 0 3.997101 0 0.464685 0 0.05214 0.104346 0 3.968324 0
110
+ C C61 1 0.32420141 0.52466687 0.29569747 1 0 0.138694 0 3.72583 0 0 0.109138 0 3.980134 0 0 0.116537 0 3.997129 0 0.464682 0 0.05216 0.104381 0 3.968344 0
111
+ C C62 1 0.77250671 0.19548967 0.71584523 1 0 0.610207 0 3.977238 0 0 0.565107 0 4.265237 0 0 0.599219 0 4.260562 0 1.513651 0 0.178691 0.542021 0 4.267633 0
112
+ C C63 1 0.22749466 0.80451076 0.28415526 1 0 0.610246 0 3.977177 0 0 0.565148 0 4.26517 0 0 0.59926 0 4.260495 0 1.51366 0 0.178713 0.542062 0 4.267569 0
113
+ C C64 1 0.91017826 0.24558837 0.78610135 1 0 -0.09809 0 3.806639 0 0 -0.078127 0 4.044231 0 0 -0.08874 0 4.06846 0 -0.015766 0 -0.037396 -0.071357 0 4.027942 0
114
+ C C65 1 0.08982161 0.75441108 0.21389961 1 0 -0.098189 0 3.806748 0 0 -0.07822 0 4.044357 0 0 -0.088833 0 4.068584 0 -0.015748 0 -0.037434 -0.07145 0 4.028069 0
115
+ C C66 1 0.06156111 0.27229771 0.76068285 1 0 -0.045917 0 3.769333 0 0 -0.067091 0 4.016612 0 0 -0.063786 0 4.0357 0 -0.010833 0 -0.088089 -0.06907 0 4.004018 0
116
+ C C67 1 0.93843695 0.72770271 0.23931822 1 0 -0.045817 0 3.769252 0 0 -0.067005 0 4.016542 0 0 -0.063699 0 4.035628 0 -0.010539 0 -0.088039 -0.068982 0 4.003948 0
117
+ C C68 1 0.19255482 0.33226405 0.82464871 1 0 -0.227955 0 3.789629 0 0 -0.244602 0 4.039768 0 0 -0.252758 0 4.060606 0 -0.043099 0 -0.116787 -0.239523 0 4.026552 0
118
+ C C69 1 0.80744355 0.66773443 0.17535141 1 0 -0.228004 0 3.789648 0 0 -0.244644 0 4.039802 0 0 -0.252799 0 4.06064 0 -0.043118 0 -0.116841 -0.239565 0 4.026588 0
119
+ C C70 1 0.17108677 0.36564441 0.91599944 1 0 0.274049 0 3.830767 0 0 0.263791 0 4.092113 0 0 0.276683 0 4.108301 0 0.390306 0 0.081554 0.254996 0 4.08129 0
120
+ C C71 1 0.82891200 0.63435504 0.08400150 1 0 0.274011 0 3.83083 0 0 0.263764 0 4.092148 0 0 0.276658 0 4.108336 0 0.390286 0 0.081577 0.25497 0 4.081326 0
121
+ C C72 1 0.01990496 0.33626395 0.94288261 1 0 -0.185432 0 3.758796 0 0 -0.209912 0 4.023062 0 0 -0.21656 0 4.041951 0 -0.002912 0 -0.104231 -0.205556 0 4.010185 0
122
+ C C73 1 0.98009530 0.66373648 0.05711852 1 0 -0.185385 0 3.758749 0 0 -0.209838 0 4.023021 0 0 -0.216489 0 4.041921 0 -0.0029 0 -0.10423 -0.205485 0 4.010143 0
123
+ C C74 1 0.89089569 0.27689691 0.87812257 1 0 -0.049036 0 3.762672 0 0 -0.07295 0 4.013499 0 0 -0.069536 0 4.031706 0 -0.039583 0 -0.083965 -0.074835 0 4.00083 0
124
+ C C75 1 0.10910198 0.72310255 0.12187834 1 0 -0.048913 0 3.76273 0 0 -0.072857 0 4.013536 0 0 -0.069444 0 4.031743 0 -0.039318 0 -0.083907 -0.074744 0 4.000871 0
125
+ C C76 1 0.44589513 0.46477823 0.95682654 1 0 0.069549 0 3.647551 0 0 0.005824 0 3.926489 0 0 0.01344 0 3.931367 0 0.422634 0 -0.062959 0.000671 0 3.922872 0
126
+ C C77 1 0.55410513 0.53522219 0.04317393 1 0 0.069547 0 3.647491 0 0 0.005833 0 3.926403 0 0 0.013451 0 3.931282 0 0.452877 0 -0.062923 0.000685 0 3.922782 0
127
+ C C78 1 0.33146112 0.84292450 0.59031341 1 0 0.64737 0 3.920786 0 0 0.596354 0 4.210987 0 0 0.632107 0 4.203265 0 1.536078 0 0.20013 0.572107 0 4.215267 0
128
+ C C79 1 0.66854064 0.15707690 0.40968659 1 0 0.647407 0 3.920756 0 0 0.596389 0 4.210954 0 0 0.632146 0 4.203235 0 1.53607 0 0.200162 0.572144 0 4.215234 0
129
+ C C80 1 0.26398645 0.85968850 0.67763861 1 0 -0.106846 0 3.797464 0 0 -0.088297 0 4.038658 0 0 -0.099111 0 4.061637 0 -0.006227 0 -0.035698 -0.0815 0 4.023201 0
130
+ C C81 1 0.73601492 0.14031193 0.32236188 1 0 -0.106787 0 3.797451 0 0 -0.088223 0 4.038617 0 0 -0.099043 0 4.061606 0 -0.006221 0 -0.035683 -0.081435 0 4.02317 0
131
+ C C82 1 0.22547397 0.75907827 0.72330927 1 0 -0.049323 0 3.786902 0 0 -0.072271 0 4.036933 0 0 -0.06879 0 4.056285 0 -0.072157 0 -0.086378 -0.074226 0 4.023694 0
132
+ C C83 1 0.77452519 0.24092216 0.27669051 1 0 -0.049341 0 3.786898 0 0 -0.072289 0 4.036921 0 0 -0.068804 0 4.056269 0 -0.072165 0 -0.086387 -0.074241 0 4.023684 0
133
+ C C84 1 0.15641134 0.77090603 0.80266901 1 0 -0.196679 0 3.771905 0 0 -0.218207 0 4.025815 0 0 -0.225471 0 4.044589 0 -0.021776 0 -0.108219 -0.21335 0 4.013361 0
134
+ C C85 1 0.84358821 0.22909537 0.19733094 1 0 -0.196735 0 3.771895 0 0 -0.218261 0 4.025829 0 0 -0.225523 0 4.044604 0 -0.021796 0 -0.108244 -0.213404 0 4.013374 0
135
+ C C86 1 0.12273227 0.88479807 0.83730734 1 0 0.280091 0 3.83063 0 0 0.271144 0 4.089091 0 0 0.284448 0 4.104361 0 0.436708 0 0.083945 0.262154 0 4.078466 0
136
+ C C87 1 0.87726909 0.11520236 0.16269249 1 0 0.280109 0 3.830594 0 0 0.271117 0 4.089105 0 0 0.284422 0 4.104374 0 0.43674 0 0.083926 0.262126 0 4.07848 0
137
+ C C88 1 0.15939358 0.98592407 0.79246824 1 0 -0.21867 0 3.773643 0 0 -0.237161 0 4.022568 0 0 -0.245032 0 4.043218 0 -0.047478 0 -0.115084 -0.231905 0 4.008573 0
138
+ C C89 1 0.84061188 0.01407830 0.20753264 1 0 -0.218646 0 3.77359 0 0 -0.237112 0 4.022521 0 0 -0.244986 0 4.043178 0 -0.04725 0 -0.11505 -0.231856 0 4.008526 0
139
+ C C90 1 0.23100506 0.97293170 0.71367173 1 0 -0.019081 0 3.745109 0 0 -0.040892 0 3.990087 0 0 -0.036579 0 4.007976 0 -0.014122 0 -0.078623 -0.043254 0 3.977672 0
140
+ C C91 1 0.76899630 0.02706873 0.28632811 1 0 -0.019133 0 3.745164 0 0 -0.040935 0 3.990149 0 0 -0.036638 0 4.008037 0 -0.014353 0 -0.078642 -0.043294 0 3.977735 0
141
+ C C92 1 0.03068302 0.00848350 0.95555109 1 0 0.070706 0 3.633358 0 0 0.008826 0 3.909778 0 0 0.016359 0 3.914631 0 0.405886 0 -0.06287 0.003673 0 3.906424 0
142
+ C C93 1 0.96931536 0.99151498 0.04444968 1 0 0.070856 0 3.633186 0 0 0.008871 0 3.909697 0 0 0.016403 0 3.91455 0 0.431375 0 -0.062838 0.003724 0 3.906335 0
143
+ C C94 1 0.04954184 0.45743117 0.48450626 1 0 -0.127002 0 3.678957 0 0 -0.167702 0 3.939684 0 0 -0.169176 0 3.953144 0 -0.02588 0 -0.168061 -0.166614 0 3.930531 0
144
+ C C95 1 0.95045952 0.54256925 0.51549357 1 0 -0.127075 0 3.67896 0 0 -0.167751 0 3.939698 0 0 -0.169205 0 3.95314 0 0.00329 0 -0.168094 -0.166663 0 3.930546 0
145
+ C C96 1 0.08352244 0.39659647 0.55981093 1 0 0.001212 0 3.611357 0 0 -0.062819 0 3.872865 0 0 -0.058511 0 3.883272 0 0.275861 0 -0.055101 -0.065525 0 3.865751 0
146
+ C C97 1 0.91647743 0.60340298 0.44018872 1 0 0.001183 0 3.611326 0 0 -0.062921 0 3.872907 0 0 -0.058618 0 3.883311 0 0.27585 0 -0.05511 -0.065627 0 3.865797 0
147
+ N N98 1 0.32854689 0.19239796 0.52555718 1 0 -0.409451 0 3.259418 0 0 -0.34243 0 3.541369 0 0 -0.363513 0 3.559808 0 -1.206151 0 -0.354642 -0.327942 0 3.528489 0
148
+ N N99 1 0.67145149 0.80760053 0.47444228 1 0 -0.409538 0 3.259456 0 0 -0.342511 0 3.541391 0 0 -0.363596 0 3.55983 0 -1.206453 0 -0.354666 -0.328023 0 3.528512 0
149
+ N N100 1 0.16385203 0.30229788 0.53148915 1 0 -0.085324 0 3.507875 0 0 0.007108 0 3.726378 0 0 -0.007118 0 3.752113 0 -1.217124 0 -0.231761 0.016401 0 3.708984 0
150
+ N N101 1 0.83614784 0.69770157 0.46851050 1 0 -0.085351 0 3.507879 0 0 0.007082 0 3.726402 0 0 -0.007145 0 3.752139 0 -1.217111 0 -0.23178 0.016373 0 3.709012 0
151
+ N N102 1 0.55236251 0.38301937 0.65266125 1 0 -0.359774 0 3.201931 0 0 -0.296406 0 3.460018 0 0 -0.314208 0 3.477103 0 -1.209225 0 -0.317893 -0.283852 0 3.447954 0
152
+ N N103 1 0.44763776 0.61698105 0.34733791 1 0 -0.359811 0 3.201968 0 0 -0.296438 0 3.460077 0 0 -0.314239 0 3.477158 0 -1.20924 0 -0.317907 -0.283884 0 3.448013 0
153
+ O O104 1 0.63560702 0.17523863 0.73909769 1 0 -0.635444 0 1.907936 0 0 -0.583447 0 2.129511 0 0 -0.610219 0 2.120195 0 -1.153368 0 -0.34438 -0.564996 0 2.135592 0
154
+ O O105 1 0.36439285 0.82476083 0.26090262 1 0 -0.635439 0 1.907971 0 0 -0.583443 0 2.129547 0 0 -0.610216 0 2.120231 0 -1.153376 0 -0.344377 -0.564993 0 2.135628 0
155
+ O O106 1 0.80010746 0.18255849 0.63269399 1 0 -0.650433 0 1.981621 0 0 -0.585549 0 2.223549 0 0 -0.614445 0 2.213783 0 -1.162521 0 -0.338943 -0.565414 0 2.229555 0
156
+ O O107 1 0.19989351 0.81744096 0.36730699 1 0 -0.650467 0 1.981537 0 0 -0.585578 0 2.223442 0 0 -0.614476 0 2.213677 0 -1.162535 0 -0.338956 -0.565444 0 2.229448 0
157
+ O O108 1 0.29175213 0.42726977 0.98345234 1 0 -0.286401 0 2.311589 0 0 -0.217161 0 2.543824 0 0 -0.235243 0 2.544748 0 -1.089667 0 -0.183138 -0.204192 0 2.542473 0
158
+ O O109 1 0.70824813 0.57273066 0.01654747 1 0 -0.286358 0 2.31164 0 0 -0.217123 0 2.543865 0 0 -0.235208 0 2.544793 0 -1.089654 0 -0.183143 -0.204155 0 2.542513 0
159
+ O O110 1 0.39149015 0.94381349 0.55859557 1 0 -0.682834 0 2.112788 0 0 -0.600723 0 2.382497 0 0 -0.633463 0 2.368685 0 -1.182432 0 -0.345317 -0.577185 0 2.390577 0
160
+ O O111 1 0.60851121 0.05618694 0.44140492 1 0 -0.682806 0 2.112732 0 0 -0.600714 0 2.38248 0 0 -0.633439 0 2.368637 0 -1.182416 0 -0.345298 -0.577175 0 2.390558 0
161
+ O O112 1 0.05377493 0.88908839 0.91531228 1 0 -0.285891 0 2.314214 0 0 -0.217184 0 2.548142 0 0 -0.235441 0 2.549423 0 -1.077601 0 -0.181357 -0.20427 0 2.546719 0
162
+ O O113 1 0.94622383 0.11091107 0.08468800 1 0 -0.28588 0 2.314199 0 0 -0.217133 0 2.548168 0 0 -0.23539 0 2.549451 0 -1.077612 0 -0.181336 -0.20422 0 2.546742 0
163
+ O O114 1 0.32321532 0.73078471 0.54721029 1 0 -0.621035 0 1.959386 0 0 -0.565238 0 2.195966 0 0 -0.590705 0 2.187534 0 -1.17833 0 -0.319792 -0.547003 0 2.200893 0
164
+ O O115 1 0.67678534 0.26921669 0.45279033 1 0 -0.621086 0 1.959389 0 0 -0.565303 0 2.195987 0 0 -0.59077 0 2.187552 0 -1.178346 0 -0.319836 -0.547068 0 2.200913 0
qmof_database/relaxed_structures/qmof-5ddf0cb.cif ADDED
@@ -0,0 +1,179 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH28C34(N3O2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.55340975
5
+ _cell_length_b 10.91443184
6
+ _cell_length_c 15.98500000
7
+ _cell_angle_alpha 93.43461208
8
+ _cell_angle_beta 101.42261003
9
+ _cell_angle_gamma 111.76057564
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH28C34(N3O2)2
12
+ _chemical_formula_sum 'Mn2 H56 C68 N12 O8'
13
+ _cell_volume 1500.96247450
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 0.41218096 0.10488291 0.43373010 1 1.482747 -4.51069 0.608089 0.857279 -4.655645 2.445931 -4.421
35
+ Mn Mn1 1 0.58781834 0.89511884 0.56626889 1 1.482733 -4.510969 0.608147 0.857373 -4.655878 2.445873 -4.421
36
+ H H2 1 0.56894727 0.39067862 0.54287596 1 0.095477 -0.001084 0.118482 0.092183 -0.000229 1.002129 0.0
37
+ H H3 1 0.43105145 0.60931715 0.45712083 1 0.095459 -0.001084 0.118429 0.09214 -0.000229 1.002184 0.0
38
+ H H4 1 0.67795785 0.21350159 0.34341870 1 0.146236 -0.000954 0.120991 0.095413 -5.2e-05 1.008836 0.0
39
+ H H5 1 0.32203948 0.78649816 0.65657684 1 0.146289 -0.000954 0.120991 0.095395 -5.2e-05 1.008866 0.0
40
+ H H6 1 0.21653105 0.66762255 0.17055547 1 0.492023 -5e-06 0.27759 0.260173 6e-06 1.076783 0.0
41
+ H H7 1 0.78346689 0.33237620 0.82944637 1 0.492433 -5e-06 0.277612 0.260212 6e-06 1.076788 0.0
42
+ H H8 1 0.38615057 0.65512277 0.22694060 1 0.450433 -4.8e-05 0.28986 0.282297 -2e-06 0.99667 0.0
43
+ H H9 1 0.61384617 0.34487100 0.77306026 1 0.450546 -4.8e-05 0.289864 0.282269 -2e-06 0.996704 0.0
44
+ H H10 1 0.31399189 0.02767225 0.96632630 1 0.452179 -1.4e-05 0.29872 0.293359 -1e-06 0.964545 0.0
45
+ H H11 1 0.68600682 0.97232351 0.03367300 1 0.452164 -1.5e-05 0.298732 0.293407 -1e-06 0.964509 0.0
46
+ H H12 1 0.39017498 0.93653048 0.90947361 1 0.491859 5e-06 0.28411 0.271185 9e-06 1.057058 0.0
47
+ H H13 1 0.60982648 0.06346428 0.09052285 1 0.491873 5e-06 0.284075 0.271133 9e-06 1.057227 0.0
48
+ H H14 1 0.27248876 0.80648744 0.33687279 1 0.083495 -0.001258 0.116056 0.080161 -0.00042 1.02539 0.0
49
+ H H15 1 0.72750812 0.19351131 0.66312454 1 0.083608 -0.001259 0.116012 0.080048 -0.00042 1.02546 0.0
50
+ H H16 1 0.92273616 0.78998761 0.52706968 1 0.150389 -0.00075 0.11002 0.129789 -5e-05 1.053654 0.0
51
+ H H17 1 0.07727139 0.21001115 0.47293017 1 0.150469 -0.000749 0.109989 0.129727 -5e-05 1.053661 0.0
52
+ H H18 1 0.06069339 0.59192775 0.33351390 1 0.096769 -0.000657 0.104105 0.1096 -0.00037 1.045652 0.0
53
+ H H19 1 0.93929953 0.40806702 0.66647967 1 0.096959 -0.000658 0.104105 0.109593 -0.000371 1.045541 0.0
54
+ H H20 1 0.38640199 0.44922835 0.27907047 1 0.069084 -9.2e-05 0.101713 0.116443 5.1e-05 1.000608 0.0
55
+ H H21 1 0.61359459 0.55076741 0.72092732 1 0.069038 -9.2e-05 0.101744 0.116491 5e-05 1.00062 0.0
56
+ H H22 1 0.88301468 0.42544146 0.33034642 1 0.09207 -0.000537 0.102562 0.108455 -0.000275 1.055583 0.0
57
+ H H23 1 0.11698738 0.57455929 0.66965223 1 0.092131 -0.000537 0.102565 0.108484 -0.000276 1.055581 0.0
58
+ H H24 1 0.14214373 0.99649734 0.52081778 1 0.093547 -0.001329 0.121207 0.089677 -0.000529 1.00116 0.0
59
+ H H25 1 0.85786107 0.00350241 0.47918303 1 0.093522 -0.00133 0.121205 0.089653 -0.000529 1.001182 0.0
60
+ H H26 1 0.96397523 0.48692716 0.15159016 1 0.047015 -9.9e-05 0.094793 0.102818 -5.2e-05 1.024983 0.0
61
+ H H27 1 0.03601615 0.51307359 0.84841223 1 0.046862 -9.9e-05 0.094785 0.102758 -5.2e-05 1.025029 0.0
62
+ H H28 1 0.76583541 0.61435436 0.53787616 1 0.135611 -0.000777 0.107372 0.120873 -0.000148 1.052349 0.0
63
+ H H29 1 0.23416269 0.38564240 0.46212310 1 0.135544 -0.000777 0.107409 0.120878 -0.000148 1.052353 0.0
64
+ H H30 1 0.31048908 0.27644131 0.65028358 1 0.073471 -0.00028 0.093033 0.101034 0.000154 1.044889 0.0
65
+ H H31 1 0.68951326 0.72356243 0.34971710 1 0.073467 -0.000279 0.093045 0.101027 0.000154 1.044848 0.0
66
+ H H32 1 0.94235759 0.13393638 0.26661155 1 0.074072 -0.000136 0.096159 0.107674 -1.2e-05 1.020055 0.0
67
+ H H33 1 0.05763589 0.86607135 0.73339575 1 0.074246 -0.000136 0.096135 0.107655 -1.3e-05 1.02013 0.0
68
+ H H34 1 0.44421398 0.98241389 0.77187985 1 0.083589 -0.00019 0.105924 0.123735 0.000375 1.012131 0.0
69
+ H H35 1 0.55578228 0.01758586 0.22811807 1 0.083575 -0.00019 0.105927 0.123743 0.000375 1.012089 0.0
70
+ H H36 1 0.81122733 0.26393155 0.18358451 1 0.12688 -1.3e-05 0.093955 0.087053 2.4e-05 1.066757 0.0
71
+ H H37 1 0.18876297 0.73606920 0.81642025 1 0.127008 -1.4e-05 0.09394 0.087011 2.3e-05 1.066758 0.0
72
+ H H38 1 0.22070139 0.32653818 0.78103486 1 0.049329 -9.9e-05 0.094149 0.094683 -3e-05 1.0019 0.0
73
+ H H39 1 0.77930082 0.67346057 0.21896623 1 0.049283 -9.9e-05 0.094124 0.094658 -3e-05 1.001932 0.0
74
+ H H40 1 0.24275052 0.20544265 0.90535674 1 0.053831 -6e-05 0.090323 0.096206 -2.5e-05 1.037432 0.0
75
+ H H41 1 0.75724651 0.79455411 0.09464428 1 0.053889 -6e-05 0.090326 0.09623 -2.5e-05 1.037418 0.0
76
+ H H42 1 0.98104172 0.62664073 0.00833932 1 0.066151 -4.1e-05 0.11055 0.077091 -3.2e-05 0.996439 0.0
77
+ H H43 1 0.01896243 0.37336700 0.99166425 1 0.066093 -4.1e-05 0.110557 0.0771 -3.2e-05 0.996301 0.0
78
+ H H44 1 0.23955505 0.92875776 0.21441982 1 0.123021 -3.2e-05 0.117312 0.089172 0.000219 1.011539 0.0
79
+ H H45 1 0.76044503 0.07124100 0.78558415 1 0.123055 -3.2e-05 0.117335 0.089195 0.000218 1.011623 0.0
80
+ H H46 1 0.90056763 0.77907248 0.92272686 1 0.077953 -1.3e-05 0.106255 0.114553 -5e-06 1.036226 0.0
81
+ H H47 1 0.09943349 0.22093325 0.07727501 1 0.077889 -1.3e-05 0.106243 0.114528 -5e-06 1.036206 0.0
82
+ H H48 1 0.16573401 0.09214278 0.14093640 1 0.099213 -0.000267 0.106726 0.11118 -7.7e-05 1.054185 0.0
83
+ H H49 1 0.83426302 0.90785398 0.85906900 1 0.099182 -0.000267 0.106739 0.111131 -7.7e-05 1.054284 0.0
84
+ H H50 1 0.65819546 0.41675424 0.93506474 1 0.119614 5e-06 0.098001 0.101525 1.1e-05 1.073687 0.0
85
+ H H51 1 0.34181466 0.58325249 0.06493886 1 0.11986 5e-06 0.097973 0.101479 1.1e-05 1.07373 0.0
86
+ H H52 1 0.38795992 0.43910406 0.11976409 1 0.091265 -2.2e-05 0.101841 0.106192 -2.1e-05 1.056813 0.0
87
+ H H53 1 0.61204258 0.56089768 0.88023027 1 0.091011 -2.2e-05 0.101838 0.106161 -2.1e-05 1.056883 0.0
88
+ H H54 1 0.70261985 0.23654751 0.00484064 1 0.066273 -1e-06 0.107469 0.071264 3e-06 1.014233 0.0
89
+ H H55 1 0.29739133 0.76345922 0.99516121 1 0.066305 -1e-06 0.107464 0.071276 3e-06 1.014194 0.0
90
+ H H56 1 0.44470144 0.25587162 0.18170362 1 0.117006 -0.000244 0.107087 0.085073 8.7e-05 1.043671 0.0
91
+ H H57 1 0.55529802 0.74412814 0.81828717 1 0.116701 -0.000245 0.107137 0.085104 8.6e-05 1.04365 0.0
92
+ C C58 1 0.64087688 0.40449081 0.49621923 1 0.488845 -0.010257 0.049529 0.091506 -0.007999 3.948344 -0.006
93
+ C C59 1 0.35913387 0.59550795 0.50378224 1 0.488518 -0.010261 0.049711 0.091622 -0.008001 3.948276 -0.006
94
+ C C60 1 0.70235713 0.30523250 0.38517498 1 0.455567 -0.009906 0.050755 0.100353 -0.007671 3.93999 -0.006
95
+ C C61 1 0.29764310 0.69476426 0.61482391 1 0.455937 -0.009908 0.050743 0.100411 -0.007674 3.94011 -0.006
96
+ C C62 1 0.84586792 0.54105201 0.43407951 1 -0.022222 -0.010787 0.008736 0.099064 -0.008415 3.969695 -0.006
97
+ C C63 1 0.15412543 0.45895074 0.56591318 1 -0.022229 -0.010793 0.008829 0.099273 -0.008419 3.969588 -0.006
98
+ C C64 1 0.97132875 0.66914040 0.43119090 1 0.011364 -0.008901 0.012871 0.105173 -0.006856 3.963952 -0.005
99
+ C C65 1 0.02867162 0.33086135 0.56880633 1 0.011782 -0.008901 0.012817 0.105062 -0.006857 3.964049 -0.005
100
+ C C66 1 0.17238188 0.28453216 0.27703504 1 -0.021569 0.00082 -0.021884 -0.004803 0.001795 4.052335 0.002
101
+ C C67 1 0.82761027 0.71546559 0.72296732 1 -0.015987 0.000823 -0.02195 -0.004812 0.001795 4.052223 0.002
102
+ C C68 1 0.25499526 0.20883736 0.32590017 1 1.558688 -0.008727 0.204317 0.56001 -0.01038 4.209791 -0.006
103
+ C C69 1 0.74499811 0.79115840 0.67409850 1 1.552631 -0.008731 0.204435 0.560167 -0.010379 4.209637 -0.006
104
+ C C70 1 0.38183168 0.12597916 0.70422829 1 -0.075874 -0.002579 -0.032023 -0.043419 -0.001203 4.063712 -0.001
105
+ C C71 1 0.61816824 0.87402159 0.29577073 1 -0.075799 -0.002578 -0.032029 -0.043451 -0.001203 4.063637 -0.001
106
+ C C72 1 0.43284640 0.09129311 0.62662612 1 1.552772 -0.023252 0.219372 0.571062 -0.023437 4.214744 -0.02
107
+ C C73 1 0.56715671 0.90870764 0.37337265 1 1.552663 -0.023251 0.21926 0.57091 -0.023436 4.214971 -0.02
108
+ C C74 1 0.19202277 0.79893412 0.37781865 1 0.495908 -0.009193 0.053724 0.102202 -0.007418 3.956799 -0.006
109
+ C C75 1 0.80798753 0.20106364 0.62218648 1 0.49517 -0.009197 0.053717 0.102315 -0.007421 3.956798 -0.006
110
+ C C76 1 0.99665747 0.78715037 0.48355974 1 -0.099933 -0.001852 -0.079146 -0.172751 -0.001075 3.908493 -0.001
111
+ C C77 1 0.00334322 0.21284738 0.51643987 1 -0.099902 -0.001854 -0.07907 -0.172569 -0.001077 3.908455 -0.001
112
+ C C78 1 0.07191059 0.67801111 0.37649612 1 -0.003404 -0.001738 -0.079456 -0.167341 -0.001021 3.930348 -0.001
113
+ C C79 1 0.92809667 0.32198465 0.62350294 1 -0.003257 -0.00174 -0.079385 -0.167332 -0.001023 3.930556 -0.001
114
+ C C80 1 0.25990313 0.40941333 0.25828038 1 -0.062523 -0.004438 -0.113915 -0.257288 -0.003306 3.952459 -0.003
115
+ C C81 1 0.74009160 0.59058542 0.74172357 1 -0.062612 -0.004438 -0.113943 -0.257435 -0.003307 3.952524 -0.003
116
+ C C82 1 0.81686263 0.42513630 0.37853916 1 -0.037475 -0.001524 -0.083688 -0.172851 -0.000825 3.934738 0.0
117
+ C C83 1 0.18314233 0.57486146 0.62146158 1 -0.037855 -0.001526 -0.08376 -0.173033 -0.000826 3.934828 0.0
118
+ C C84 1 0.11940575 0.90389481 0.48038857 1 0.475504 -0.008904 0.054868 0.105406 -0.006672 3.931809 -0.006
119
+ C C85 1 0.88059983 0.09610195 0.51961533 1 0.475274 -0.008907 0.054817 0.10533 -0.006674 3.931889 -0.006
120
+ C C86 1 0.02305122 0.43021639 0.18676331 1 0.058656 -0.003926 -0.120643 -0.239707 -0.003086 3.987475 -0.002
121
+ C C87 1 0.97694274 0.56978536 0.81323755 1 0.058558 -0.003926 -0.120676 -0.239647 -0.003086 3.987502 -0.002
122
+ C C88 1 0.75231194 0.52878359 0.49339639 1 -0.038543 -0.001053 -0.080383 -0.170275 -0.000334 3.914855 0.0
123
+ C C89 1 0.24769286 0.47121616 0.50660254 1 -0.038521 -0.001052 -0.080485 -0.170377 -0.000333 3.914732 0.0
124
+ C C90 1 0.32039940 0.22472088 0.70590770 1 -0.053887 -0.004929 -0.119977 -0.169031 -0.003572 4.04111 -0.003
125
+ C C91 1 0.67960051 0.77527987 0.29409257 1 -0.05379 -0.00493 -0.119987 -0.168971 -0.003572 4.040981 -0.003
126
+ C C92 1 0.00993598 0.23124004 0.25146959 1 -0.078983 -0.003586 -0.116403 -0.169 -0.00267 4.014076 -0.002
127
+ C C93 1 0.99005766 0.76876570 0.74853640 1 -0.079178 -0.003587 -0.116369 -0.169063 -0.002671 4.014086 -0.002
128
+ C C94 1 0.39475351 0.05753651 0.77453890 1 -0.036148 -0.004923 -0.104935 -0.224618 -0.00347 3.91383 -0.003
129
+ C C95 1 0.60524291 0.94246125 0.22545896 1 -0.035927 -0.004923 -0.104934 -0.224599 -0.00347 3.913818 -0.003
130
+ C C96 1 0.18702958 0.48591692 0.21390612 1 0.330069 0.00042 0.09078 0.302177 0.000576 4.124424 0.001
131
+ C C97 1 0.81296470 0.51408083 0.78609587 1 0.330637 0.00042 0.090828 0.302262 0.000576 4.124407 0.001
132
+ C C98 1 0.34543794 0.08456353 0.84838985 1 0.456223 0.00053 0.096642 0.309453 0.000642 4.110861 0.001
133
+ C C99 1 0.65456321 0.91543523 0.15161111 1 0.455953 0.000531 0.09661 0.309349 0.000643 4.11087 0.001
134
+ C C100 1 0.93737442 0.30477376 0.20530711 1 -0.178429 0.000572 -0.102658 -0.06805 0.000686 4.084283 0.001
135
+ C C101 1 0.06261618 0.69522998 0.79469969 1 -0.178168 0.000571 -0.10257 -0.067875 0.000686 4.084202 0.001
136
+ C C102 1 0.27056954 0.25148363 0.77881615 1 -0.037512 0.000837 -0.100388 -0.068111 0.000945 4.067972 0.001
137
+ C C103 1 0.72942811 0.74851214 0.22118490 1 -0.03767 0.000837 -0.100385 -0.068154 0.000946 4.068015 0.001
138
+ C C104 1 0.28235206 0.18304596 0.84904778 1 -0.072608 -0.00481 -0.108776 -0.20144 -0.003818 3.960613 -0.003
139
+ C C105 1 0.71765060 0.81695379 0.15095340 1 -0.072647 -0.004811 -0.108762 -0.201396 -0.003819 3.960491 -0.003
140
+ C C106 1 0.02363889 0.95196124 0.02380671 1 -0.035701 -5.9e-05 0.007038 0.090289 -5.5e-05 3.977945 0.0
141
+ C C107 1 0.97635414 0.04804549 0.97619862 1 -0.072744 -6e-05 0.006966 0.090095 -5.5e-05 3.978287 0.0
142
+ C C108 1 0.01965312 0.73121349 0.03582592 1 0.451122 -4.2e-05 0.04135 0.082376 -3.7e-05 4.007816 0.0
143
+ C C109 1 0.98034877 0.26878926 0.96417779 1 0.449382 -4.2e-05 0.041352 0.082434 -3.8e-05 4.007509 0.0
144
+ C C110 1 0.16243443 0.89749334 0.14996407 1 0.480141 -9.8e-05 0.048694 0.099302 -1.1e-05 3.956214 0.0
145
+ C C111 1 0.83756031 0.10250542 0.85003488 1 0.480091 -9.8e-05 0.048646 0.099292 -1.2e-05 3.956186 0.0
146
+ C C112 1 0.97348522 0.81760002 0.98771167 1 0.026783 -3.8e-05 -0.082611 -0.176895 -3e-05 3.949371 0.0
147
+ C C113 1 0.02650631 0.18239873 0.01229129 1 0.028072 -3.8e-05 -0.082603 -0.17684 -3e-05 3.949652 0.0
148
+ C C114 1 0.12083855 0.99078497 0.10728731 1 -0.041056 -0.000244 -0.081158 -0.166098 -0.000129 3.926436 0.0
149
+ C C115 1 0.87916165 0.00921877 0.89271499 1 -0.040908 -0.000244 -0.081131 -0.165962 -0.000129 3.926532 0.0
150
+ C C116 1 0.60875456 0.38730385 0.99017710 1 -0.133193 -3.8e-05 -0.087585 -0.174424 -3.4e-05 3.944137 0.0
151
+ C C117 1 0.39125571 0.61270088 0.00982206 1 -0.133113 -3.8e-05 -0.087558 -0.174355 -3.4e-05 3.944149 0.0
152
+ C C118 1 0.51711552 0.44653971 0.02064079 1 -0.000111 -5.5e-05 0.005433 0.096267 -4.7e-05 3.97206 0.0
153
+ C C119 1 0.48289307 0.55346603 0.97935570 1 0.035984 -5.5e-05 0.005489 0.096249 -4.7e-05 3.97223 0.0
154
+ C C120 1 0.45864989 0.39798462 0.09142366 1 -0.117424 -4.4e-05 -0.087937 -0.179208 -3.9e-05 3.944163 0.0
155
+ C C121 1 0.54135216 0.60201613 0.90856873 1 -0.117718 -4.5e-05 -0.087974 -0.179267 -3.9e-05 3.944259 0.0
156
+ C C122 1 0.63333592 0.28420107 0.02909804 1 0.544083 -4.2e-05 0.039672 0.094873 -3e-05 3.998212 0.0
157
+ C C123 1 0.36666934 0.71579968 0.97090036 1 0.543878 -4.2e-05 0.039757 0.094983 -3e-05 3.998201 0.0
158
+ C C124 1 0.49008793 0.29438121 0.12667401 1 0.527014 -0.000221 0.035299 0.078409 -0.000166 3.979212 0.0
159
+ C C125 1 0.50991594 0.70562353 0.87331939 1 0.52755 -0.000221 0.035277 0.078517 -0.000166 3.978947 0.0
160
+ N N126 1 0.61614768 0.29354250 0.44372038 1 -1.272597 -0.053723 -0.320681 -0.239198 -0.03438 3.510688 -0.019
161
+ N N127 1 0.38385117 0.70645825 0.55627726 1 -1.272393 -0.05373 -0.320758 -0.239267 -0.034389 3.510755 -0.019
162
+ N N128 1 0.21787440 0.91090363 0.42931039 1 -1.261326 -0.053223 -0.318759 -0.249318 -0.034992 3.52035 -0.015
163
+ N N129 1 0.78212157 0.08909313 0.57068862 1 -1.26129 -0.053236 -0.318709 -0.249279 -0.035002 3.520244 -0.015
164
+ N N130 1 0.27294873 0.60833284 0.19493919 1 -1.297722 8.9e-05 -0.598981 -0.609205 0.00021 3.407264 0.0
165
+ N N131 1 0.72704694 0.39166093 0.80506029 1 -1.29837 8.8e-05 -0.599078 -0.609306 0.000209 3.407296 0.0
166
+ N N132 1 0.36389497 0.01881151 0.91735806 1 -1.300693 0.000348 -0.596152 -0.614063 0.0004 3.396747 0.0
167
+ N N133 1 0.63610436 0.98118326 0.08264127 1 -1.300641 0.000348 -0.596099 -0.614027 0.0004 3.396918 0.0
168
+ N N134 1 0.11270764 0.76897014 0.11571188 1 -1.203697 -6e-05 -0.312001 -0.254277 -3.1e-05 3.37784 0.0
169
+ N N135 1 0.88729303 0.23103460 0.88428677 1 -1.203302 -6e-05 -0.312002 -0.254397 -3.1e-05 3.377506 0.0
170
+ N N136 1 0.57530270 0.23635703 0.09586359 1 -1.234501 -4e-05 -0.319029 -0.267745 -1.8e-05 3.380011 0.0
171
+ N N137 1 0.42469951 0.76364172 0.90413437 1 -1.234294 -4.1e-05 -0.319146 -0.267985 -1.8e-05 3.380076 0.0
172
+ O O138 1 0.47492597 0.99329909 0.62621795 1 -1.219333 -0.077871 -0.311156 -0.569599 -0.055671 2.435723 -0.035
173
+ O O139 1 0.52507303 0.00669966 0.37377963 1 -1.219277 -0.077862 -0.311117 -0.569546 -0.055664 2.43576 -0.035
174
+ O O140 1 0.34033527 0.16553389 0.29222347 1 -1.183436 -0.041066 -0.302166 -0.542333 -0.02875 2.17797 -0.023
175
+ O O141 1 0.65966526 0.83446586 0.70777684 1 -1.18346 -0.041066 -0.302214 -0.542423 -0.028751 2.178003 -0.023
176
+ O O142 1 0.23902807 0.19242728 0.40281477 1 -1.183981 -0.05556 -0.309453 -0.539723 -0.037598 2.247951 -0.027
177
+ O O143 1 0.76096106 0.80756150 0.59718373 1 -1.183927 -0.055552 -0.309466 -0.539731 -0.037601 2.24785 -0.027
178
+ O O144 1 0.43060704 0.16100629 0.56553554 1 -1.208911 -0.075762 -0.311607 -0.553216 -0.05253 2.368667 -0.036
179
+ O O145 1 0.56940065 0.83899745 0.43446453 1 -1.208838 -0.075767 -0.311523 -0.553105 -0.052534 2.368664 -0.036
qmof_database/relaxed_structures/qmof-5ea6780.cif ADDED
@@ -0,0 +1,80 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Mn3H12C16(NO8)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.36737944
5
+ _cell_length_b 8.43541323
6
+ _cell_length_c 9.84854659
7
+ _cell_angle_alpha 110.17223758
8
+ _cell_angle_beta 95.80097140
9
+ _cell_angle_gamma 100.43784189
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Mn3H12C16(NO8)2
12
+ _chemical_formula_sum 'Mn3 H12 C16 N2 O16'
13
+ _cell_volume 480.59106995
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 0.92851948 0.93806206 0.67399074 1 0.5918 0.990995 4.693457 2.161351 4.505
33
+ Mn Mn1 1 0.07148175 0.06193778 0.32600914 1 0.591806 0.991021 4.69346 2.161294 4.505
34
+ Mn Mn2 1 0.50000050 0.50000045 0.00000031 1 0.631235 1.145735 -4.623038 2.255993 -4.456
35
+ H H3 1 0.70583844 0.33064470 0.21530479 1 0.121136 0.139852 0.000384 1.007368 0.0
36
+ H H4 1 0.29416084 0.66935385 0.78469662 1 0.121132 0.139851 0.000384 1.00733 0.0
37
+ H H5 1 0.63121670 0.29432792 0.63573409 1 0.123989 0.141377 8.8e-05 0.988744 0.0
38
+ H H6 1 0.36878220 0.70567454 0.36426846 1 0.124003 0.141396 8.8e-05 0.988738 0.0
39
+ H H7 1 0.70949358 0.22560436 0.92580997 1 0.29759 0.399449 -0.001103 0.927541 -0.002
40
+ H H8 1 0.29050725 0.77439418 0.07418848 1 0.297601 0.399457 -0.001103 0.927515 -0.002
41
+ H H9 1 0.45484270 0.15688311 0.87662112 1 0.297084 0.38593 -0.00143 0.952473 -0.002
42
+ H H10 1 0.54515657 0.84311545 0.12337928 1 0.2971 0.385938 -0.00143 0.952456 -0.002
43
+ H H11 1 0.00981580 0.14728219 0.97936508 1 0.303044 0.388704 0.000205 0.94371 0.001
44
+ H H12 1 0.99018543 0.85271765 0.02063379 1 0.303073 0.388792 0.000205 0.943603 0.001
45
+ H H13 1 0.04759575 0.25545173 0.87678805 1 0.299048 0.374019 0.001432 0.977026 0.001
46
+ H H14 1 0.95240391 0.74454813 0.12321174 1 0.299037 0.374002 0.001432 0.977054 0.001
47
+ C C15 1 0.78987061 0.56847787 0.40689036 1 0.116293 0.103583 0.006534 4.003292 0.006
48
+ C C16 1 0.21012707 0.43152070 0.59310791 1 0.11632 0.10362 0.006534 4.003374 0.006
49
+ C C17 1 0.85013152 0.68505054 0.32472691 1 0.234613 0.561343 -0.004567 4.164753 -0.005
50
+ C C18 1 0.14986813 0.31494931 0.67527186 1 0.234609 0.56134 -0.004567 4.164729 -0.005
51
+ C C19 1 0.78357507 0.64342752 0.79466323 1 0.22637 0.557028 -0.014689 4.198177 -0.013
52
+ C C20 1 0.21642656 0.35657362 0.20533706 1 0.226395 0.557058 -0.014689 4.198132 -0.013
53
+ C C21 1 0.71842583 0.38931669 0.33413496 1 -0.064595 -0.149518 -0.002605 3.895165 -0.002
54
+ C C22 1 0.28157187 0.61068188 0.66586534 1 -0.064619 -0.149541 -0.002605 3.895098 -0.002
55
+ C C23 1 0.67572114 0.36903109 0.56794335 1 -0.062725 -0.130213 -0.002922 3.882447 -0.002
56
+ C C24 1 0.32427853 0.63096876 0.43205746 1 -0.06272 -0.130206 -0.002922 3.882602 -0.002
57
+ C C25 1 0.58398447 0.09519366 0.34234740 1 0.239466 0.606158 0.019571 4.14619 0.018
58
+ C C26 1 0.41601678 0.90480618 0.65765349 1 0.239471 0.606225 0.019572 4.146173 0.018
59
+ C C27 1 0.66127328 0.28794614 0.41666289 1 0.011138 0.011319 0.004491 3.957339 0.003
60
+ C C28 1 0.33872598 0.71205242 0.58333649 1 0.011151 0.011273 0.004491 3.957424 0.003
61
+ C C29 1 0.75484581 0.54834019 0.63183438 1 0.111959 0.09372 0.003236 4.001948 0.004
62
+ C C30 1 0.24515425 0.45166097 0.36816582 1 0.111965 0.093721 0.003236 4.001987 0.004
63
+ N N31 1 0.81276234 0.64666778 0.55340595 1 -0.3068 -0.308915 0.026767 3.55517 0.009
64
+ N N32 1 0.18723576 0.35333209 0.44659476 1 -0.306831 -0.308984 0.026767 3.555311 0.009
65
+ O O33 1 0.95701679 0.83886502 0.40112280 1 -0.269894 -0.520472 0.044786 2.336425 0.025
66
+ O O34 1 0.04298287 0.16113484 0.59887699 1 -0.269898 -0.520469 0.044785 2.336441 0.025
67
+ O O35 1 0.79487249 0.62029698 0.18522828 1 -0.286468 -0.549413 -0.026992 2.3299 -0.01
68
+ O O36 1 0.20512717 0.37970287 0.81477151 1 -0.286452 -0.549408 -0.026992 2.32985 -0.01
69
+ O O37 1 0.94328127 0.15698985 0.88694339 1 -0.553065 -0.734421 0.035693 2.180001 0.025
70
+ O O38 1 0.05671800 0.84300870 0.11305599 1 -0.553084 -0.734506 0.035695 2.179988 0.025
71
+ O O39 1 0.40007529 0.02319628 0.35643832 1 -0.29088 -0.525078 0.040952 2.281008 0.026
72
+ O O40 1 0.59992634 0.97680486 0.64356197 1 -0.290878 -0.52509 0.040953 2.281055 0.026
73
+ O O41 1 0.86996861 0.80572094 0.84349463 1 -0.283692 -0.523898 0.020686 2.257808 0.011
74
+ O O42 1 0.13003577 0.19427887 0.15650544 1 -0.283702 -0.523889 0.020687 2.257818 0.011
75
+ O O43 1 0.56864595 0.25138031 0.95332617 1 -0.573642 -0.776635 -0.041018 2.122743 -0.023
76
+ O O44 1 0.43135488 0.74861823 0.04667229 1 -0.573669 -0.776638 -0.041019 2.122758 -0.023
77
+ O O45 1 0.71166069 0.01656675 0.26621065 1 -0.28913 -0.546563 0.041738 2.288918 0.028
78
+ O O46 1 0.28833937 0.98343441 0.73379056 1 -0.289131 -0.546596 0.041739 2.2889 0.028
79
+ O O47 1 0.72530198 0.55487644 0.87089185 1 -0.308267 -0.561222 -0.033179 2.352078 -0.013
80
+ O O48 1 0.27469847 0.44512601 0.12910876 1 -0.308285 -0.561228 -0.033179 2.352002 -0.013
qmof_database/relaxed_structures/qmof-648d493.cif ADDED
@@ -0,0 +1,211 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Sm2Cu3H30C24(NO4)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.39290776
5
+ _cell_length_b 13.39290532
6
+ _cell_length_c 14.59971575
7
+ _cell_angle_alpha 89.99999981
8
+ _cell_angle_beta 89.99999052
9
+ _cell_angle_gamma 120.00010748
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Sm2Cu3H30C24(NO4)6
12
+ _chemical_formula_sum 'Sm4 Cu6 H60 C48 N12 O48'
13
+ _cell_volume 2267.90175974
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
+ Sm Sm0 1 0.66666740 0.33333511 0.33170161 1 2.232157 0.002603 1.494266 2.106716 0.003026 2.150151 0.003
35
+ Sm Sm1 1 0.33333212 0.66666456 0.16829845 1 2.232256 0.002602 1.494222 2.106774 0.003027 2.150277 0.003
36
+ Sm Sm2 1 0.33333568 0.66666988 0.66829860 1 2.232101 0.002603 1.494235 2.106632 0.003026 2.150197 0.003
37
+ Sm Sm3 1 0.66666769 0.33333026 0.83170244 1 2.232319 0.002602 1.494217 2.106757 0.003027 2.150212 0.003
38
+ Cu Cu4 1 0.49999930 0.50000025 0.50000148 1 1.054543 0.58078 0.746745 0.769814 0.736674 2.215662 0.579
39
+ Cu Cu5 1 0.50000121 0.00000142 0.49999874 1 1.051699 0.580762 0.746761 0.769777 0.736697 2.21574 0.579
40
+ Cu Cu6 1 0.99999950 0.49999978 0.50000007 1 1.051413 0.580761 0.746743 0.769815 0.736701 2.215834 0.579
41
+ Cu Cu7 1 0.99999945 0.49999975 0.99999884 1 1.051708 0.580763 0.746763 0.769833 0.736698 2.215712 0.579
42
+ Cu Cu8 1 0.49999949 0.99999857 0.00000201 1 1.051326 0.580762 0.746727 0.769883 0.736704 2.215699 0.579
43
+ Cu Cu9 1 0.50000085 0.50000011 0.99999888 1 1.054713 0.580817 0.746765 0.769919 0.736724 2.21574 0.579
44
+ H H10 1 0.63906983 0.67745301 0.58237156 1 0.503796 -0.000171 0.291261 0.253494 7e-05 1.012957 0.0
45
+ H H11 1 0.32254938 0.96161609 0.58237158 1 0.509188 -0.000171 0.291256 0.253467 7e-05 1.013095 0.0
46
+ H H12 1 0.03838212 0.36093136 0.58237161 1 0.512402 -0.000183 0.29124 0.253473 7e-05 1.013123 0.0
47
+ H H13 1 0.96161903 0.32254913 0.91762533 1 0.509294 -0.000171 0.29125 0.253471 7e-05 1.013086 0.0
48
+ H H14 1 0.36093151 0.03838328 0.91762948 1 0.512402 -0.000184 0.291268 0.253501 7e-05 1.013052 0.0
49
+ H H15 1 0.67745210 0.63906917 0.91762603 1 0.503811 -0.000171 0.291237 0.253425 7.1e-05 1.013066 0.0
50
+ H H16 1 0.36093081 0.32254695 0.41763139 1 0.503813 -0.000171 0.291261 0.253511 7e-05 1.012911 0.0
51
+ H H17 1 0.67745243 0.03838419 0.41762657 1 0.509272 -0.000171 0.291248 0.253446 7e-05 1.013114 0.0
52
+ H H18 1 0.96161734 0.63906829 0.41762792 1 0.512391 -0.000183 0.29123 0.253459 7.1e-05 1.01315 0.0
53
+ H H19 1 0.03838129 0.67744965 0.08237283 1 0.509209 -0.000171 0.291266 0.253485 7e-05 1.013106 0.0
54
+ H H20 1 0.63907031 0.96161700 0.08237415 1 0.512368 -0.000184 0.291241 0.25347 7e-05 1.013117 0.0
55
+ H H21 1 0.32254928 0.36093154 0.08237281 1 0.503851 -0.000171 0.291257 0.253466 7e-05 1.013025 0.0
56
+ H H22 1 0.83114813 0.69428264 0.52646224 1 0.065501 0.005895 0.109767 0.105299 0.003015 0.976853 0.003
57
+ H H23 1 0.30571634 0.13686331 0.52646434 1 0.053544 0.005937 0.10973 0.105276 0.003014 0.976832 0.003
58
+ H H24 1 0.86313706 0.16885099 0.52646635 1 0.069068 0.005898 0.109733 0.105264 0.003015 0.976941 0.003
59
+ H H25 1 0.13686547 0.30571864 0.97353607 1 0.053546 0.005937 0.109741 0.105276 0.003015 0.976875 0.003
60
+ H H26 1 0.16885226 0.86313596 0.97353812 1 0.069137 0.005897 0.109741 0.10525 0.003015 0.976822 0.003
61
+ H H27 1 0.69428421 0.83114652 0.97353602 1 0.065497 0.005894 0.109721 0.105255 0.003014 0.976871 0.003
62
+ H H28 1 0.16884985 0.30571552 0.47353797 1 0.065484 0.005895 0.109765 0.105295 0.003015 0.976889 0.003
63
+ H H29 1 0.69428398 0.86313547 0.47353382 1 0.05349 0.005938 0.109734 0.105259 0.003015 0.976912 0.003
64
+ H H30 1 0.13686252 0.83114705 0.47353386 1 0.069089 0.005897 0.109717 0.105263 0.003015 0.9769 0.003
65
+ H H31 1 0.86313485 0.69428014 0.02646278 1 0.053573 0.005937 0.109746 0.10528 0.003014 0.976831 0.003
66
+ H H32 1 0.83114924 0.13686314 0.02646346 1 0.069101 0.005897 0.109735 0.105255 0.003015 0.976888 0.003
67
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+ O O171 1 0.37893324 0.56168552 0.77117320 1 -1.215231 0.013325 -0.409341 -0.670133 0.008229 2.311036 0.011
206
+ O O172 1 0.43831282 0.62106162 0.27116278 1 -1.214942 0.013339 -0.409495 -0.670469 0.008237 2.310447 0.011
207
+ O O173 1 0.37893519 0.81724925 0.27116689 1 -1.216169 0.013334 -0.40939 -0.670266 0.008235 2.310618 0.011
208
+ O O174 1 0.18274362 0.56168154 0.27116348 1 -1.219204 0.013326 -0.409396 -0.670268 0.008234 2.310584 0.011
209
+ O O175 1 0.81725498 0.37893678 0.22883521 1 -1.215777 0.01333 -0.409419 -0.670294 0.008233 2.31072 0.011
210
+ O O176 1 0.56169080 0.18275214 0.22883181 1 -1.219196 0.013322 -0.409441 -0.670268 0.008231 2.310916 0.011
211
+ O O177 1 0.62106568 0.43831617 0.22882701 1 -1.215182 0.013325 -0.409353 -0.670192 0.008229 2.310961 0.011
qmof_database/relaxed_structures/qmof-653a4ce.cif ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SnH6C4S3N2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.90272576
5
+ _cell_length_b 9.10724949
6
+ _cell_length_c 14.36129225
7
+ _cell_angle_alpha 79.14128838
8
+ _cell_angle_beta 69.78125745
9
+ _cell_angle_gamma 57.07983514
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SnH6C4S3N2
12
+ _chemical_formula_sum 'Sn4 H24 C16 S12 N8'
13
+ _cell_volume 1020.22963174
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
+ Sn Sn0 1 0.45474103 0.03255348 0.57478748 1 0 1.188615 0 2.964342 0 0 1.044331 0 3.456076 0 0 1.08134 0 3.449172 0 0 0.533995 1.018981 0 3.460516 0
49
+ Sn Sn1 1 0.06208471 0.96679541 0.42478900 1 0 1.188 0 2.965386 0 0 1.043188 0 3.457369 0 0 1.080302 0 3.450515 0 0 0.532916 1.017777 0 3.461771 0
50
+ Sn Sn2 1 0.77857416 0.53316652 0.92508878 1 0 1.189014 0 2.964849 0 0 1.044375 0 3.457183 0 0 1.081302 0 3.450668 0 0 0.533451 1.01912 0 3.461331 0
51
+ Sn Sn3 1 0.23692047 0.46744987 0.07482653 1 0 1.188385 0 2.961918 0 0 1.043132 0 3.454288 0 0 1.080078 0 3.447588 0 0 0.534231 1.017933 0 3.458415 0
52
+ H H4 1 0.62698528 0.70061469 0.63301419 1 0 0.171019 0 0.96391 0 0 0.191883 0 1.013738 0 0 0.195147 0 1.013534 0 0 0.090673 0.189562 0 1.01394 0
53
+ H H5 1 0.96035068 0.29898523 0.36660110 1 0 0.170809 0 0.964133 0 0 0.191386 0 1.014383 0 0 0.194659 0 1.014173 0 0 0.090451 0.189053 0 1.014594 0
54
+ H H6 1 0.00931295 0.20104370 0.86752912 1 0 0.171333 0 0.964473 0 0 0.192218 0 1.014247 0 0 0.195523 0 1.013994 0 0 0.090775 0.189865 0 1.014486 0
55
+ H H7 1 0.07816092 0.79931259 0.13257772 1 0 0.170455 0 0.964436 0 0 0.191301 0 1.014305 0 0 0.194544 0 1.014135 0 0 0.090712 0.188985 0 1.014501 0
56
+ H H8 1 0.44584820 0.73776802 0.60641739 1 0 0.161667 0 0.984747 0 0 0.174884 0 1.046045 0 0 0.177812 0 1.046271 0 0 0.084676 0.172799 0 1.045976 0
57
+ H H9 1 0.78968507 0.26187579 0.39340708 1 0 0.161138 0 0.986357 0 0 0.174312 0 1.047616 0 0 0.177293 0 1.047763 0 0 0.084097 0.172203 0 1.047577 0
58
+ H H10 1 0.80158370 0.23773430 0.89459340 1 0 0.160973 0 0.983284 0 0 0.174296 0 1.044566 0 0 0.177254 0 1.044737 0 0 0.0844 0.1722 0 1.044514 0
59
+ H H11 1 0.93383943 0.76307641 0.10568464 1 0 0.159934 0 0.984957 0 0 0.173907 0 1.045433 0 0 0.176863 0 1.045614 0 0 0.084098 0.171812 0 1.04538 0
60
+ H H12 1 0.42314353 0.81031460 0.72287685 1 0 0.160131 0 0.995869 0 0 0.174104 0 1.057754 0 0 0.177156 0 1.058181 0 0 0.081992 0.171941 0 1.057511 0
61
+ H H13 1 0.95598056 0.18925891 0.27702387 1 0 0.159538 0 0.996161 0 0 0.173556 0 1.057947 0 0 0.176598 0 1.058381 0 0 0.081933 0.171382 0 1.057719 0
62
+ H H14 1 0.89521425 0.31003800 0.77784878 1 0 0.159917 0 0.99664 0 0 0.174082 0 1.058154 0 0 0.177124 0 1.058569 0 0 0.082273 0.171921 0 1.057921 0
63
+ H H15 1 0.98307130 0.69027333 0.22229649 1 0 0.159206 0 0.996 0 0 0.173091 0 1.058269 0 0 0.17615 0 1.058671 0 0 0.081602 0.170915 0 1.058044 0
64
+ H H16 1 0.32542160 0.35365128 0.50180125 1 0 0.159653 0 0.974414 0 0 0.176796 0 1.030509 0 0 0.179516 0 1.030945 0 0 0.08753 0.174873 0 1.030269 0
65
+ H H17 1 0.17996316 0.64621087 0.49845896 1 0 0.160003 0 0.976287 0 0 0.177034 0 1.032264 0 0 0.179769 0 1.032668 0 0 0.087059 0.175103 0 1.032042 0
66
+ H H18 1 0.57566183 0.85342587 0.99904939 1 0 0.15962 0 0.97466 0 0 0.176921 0 1.030506 0 0 0.179684 0 1.030849 0 0 0.08775 0.17497 0 1.030326 0
67
+ H H19 1 0.42832465 0.14633140 0.00173274 1 0 0.158244 0 0.975262 0 0 0.175604 0 1.031153 0 0 0.178333 0 1.03158 0 0 0.086779 0.173676 0 1.030916 0
68
+ H H20 1 0.18189697 0.35625574 0.62116706 1 0 0.157113 0 1.0196 0 0 0.167447 0 1.087495 0 0 0.17033 0 1.088778 0 0 0.076798 0.165367 0 1.086701 0
69
+ H H21 1 0.15950910 0.64293311 0.37893894 1 0 0.156571 0 1.020813 0 0 0.166897 0 1.088739 0 0 0.16977 0 1.090042 0 0 0.075987 0.164831 0 1.087918 0
70
+ H H22 1 0.55305662 0.85748030 0.87906032 1 0 0.156148 0 1.020845 0 0 0.166649 0 1.088599 0 0 0.169545 0 1.089863 0 0 0.076234 0.164575 0 1.0878 0
71
+ H H23 1 0.28798833 0.14347593 0.12135541 1 0 0.15577 0 1.02131 0 0 0.166249 0 1.08926 0 0 0.169134 0 1.090547 0 0 0.076477 0.164183 0 1.08845 0
72
+ H H24 1 0.18753441 0.27850243 0.51234139 1 0 0.166155 0 0.989484 0 0 0.179226 0 1.051545 0 0 0.182633 0 1.05121 0 0 0.083093 0.176795 0 1.051848 0
73
+ H H25 1 0.97788450 0.72098900 0.48758411 1 0 0.166216 0 0.989716 0 0 0.179379 0 1.051564 0 0 0.182806 0 1.051211 0 0 0.082606 0.176937 0 1.051892 0
74
+ H H26 1 0.44878542 0.77896582 0.98705825 1 0 0.165621 0 0.988752 0 0 0.178739 0 1.050961 0 0 0.182169 0 1.050592 0 0 0.083007 0.176293 0 1.051297 0
75
+ H H27 1 0.21520505 0.22148540 0.01269720 1 0 0.165179 0 0.990033 0 0 0.178359 0 1.05207 0 0 0.181767 0 1.05175 0 0 0.082695 0.17592 0 1.052387 0
76
+ C C28 1 0.54825139 0.13126677 0.71673891 1 0 0.156892 0 3.88671 0 0 0.13928 0 4.197008 0 0 0.158415 0 4.20913 0 0 0.111567 0.12669 0 4.188224 0
77
+ C C29 1 0.39638354 0.86863589 0.28332772 1 0 0.15566 0 3.886249 0 0 0.137766 0 4.196822 0 0 0.156891 0 4.208974 0 0 0.110729 0.125192 0 4.188018 0
78
+ C C30 1 0.01467309 0.63144914 0.78316359 1 0 0.155918 0 3.887303 0 0 0.138011 0 4.197824 0 0 0.157173 0 4.209968 0 0 0.111066 0.125424 0 4.189031 0
79
+ C C31 1 0.42889277 0.36880240 0.21681671 1 0 0.156374 0 3.886346 0 0 0.138148 0 4.196493 0 0 0.157304 0 4.208621 0 0 0.110677 0.125551 0 4.187717 0
80
+ C C32 1 0.83018524 0.08826213 0.63335299 1 0 0.137638 0 3.858576 0 0 0.126571 0 4.167458 0 0 0.140602 0 4.180009 0 0 0.111613 0.117113 0 4.158694 0
81
+ C C33 1 0.55219029 0.91133026 0.36643878 1 0 0.135297 0 3.858461 0 0 0.123843 0 4.168027 0 0 0.137826 0 4.180616 0 0 0.110085 0.114421 0 4.159236 0
82
+ C C34 1 0.21312810 0.58882374 0.86625279 1 0 0.135447 0 3.861337 0 0 0.123804 0 4.171103 0 0 0.137818 0 4.183677 0 0 0.110486 0.114357 0 4.162327 0
83
+ C C35 1 0.66805533 0.41163547 0.13360917 1 0 0.137046 0 3.858987 0 0 0.125158 0 4.169234 0 0 0.139189 0 4.181735 0 0 0.110524 0.115704 0 4.160502 0
84
+ C C36 1 0.49156706 0.78870838 0.64372530 1 0 -0.663943 0 3.511994 0 0 -0.705329 0 3.742982 0 0 -0.71905 0 3.750896 0 0 -0.321335 -0.695908 0 3.737509 0
85
+ C C37 1 0.92372588 0.21075834 0.35614063 1 0 -0.662647 0 3.514514 0 0 -0.70359 0 3.745608 0 0 -0.717372 0 3.753522 0 0 -0.320577 -0.694122 0 3.740167 0
86
+ C C38 1 0.88447536 0.28882131 0.85697502 1 0 -0.663074 0 3.513121 0 0 -0.704757 0 3.744055 0 0 -0.718518 0 3.751974 0 0 -0.321048 -0.69534 0 3.738632 0
87
+ C C39 1 0.03032360 0.71167051 0.14317334 1 0 -0.66007 0 3.512459 0 0 -0.701918 0 3.742887 0 0 -0.71565 0 3.750822 0 0 -0.320014 -0.692525 0 3.737478 0
88
+ C C40 1 0.26097539 0.28813888 0.55017480 1 0 -0.656001 0 3.521045 0 0 -0.697506 0 3.758806 0 0 -0.71127 0 3.767305 0 0 -0.323183 -0.688062 0 3.753025 0
89
+ C C41 1 0.09891796 0.71139043 0.44985354 1 0 -0.656093 0 3.524569 0 0 -0.697302 0 3.761479 0 0 -0.711144 0 3.770058 0 0 -0.321668 -0.687827 0 3.755667 0
90
+ C C42 1 0.56032957 0.78859340 0.94995077 1 0 -0.654667 0 3.522255 0 0 -0.69639 0 3.759428 0 0 -0.710273 0 3.768015 0 0 -0.322658 -0.686892 0 3.753583 0
91
+ C C43 1 0.29858588 0.21180321 0.05032898 1 0 -0.651913 0 3.522526 0 0 -0.693713 0 3.759662 0 0 -0.70749 0 3.768274 0 0 -0.321808 -0.684298 0 3.753814 0
92
+ S S44 1 0.68993935 0.15042393 0.75291424 1 0 0.097806 0 2.415358 0 0 0.105267 0 2.724709 0 0 0.105132 0 2.722535 0 0 0.104638 0.104891 0 2.726268 0
93
+ S S45 1 0.59358022 0.84930334 0.24687752 1 0 0.099839 0 2.415233 0 0 0.107454 0 2.724756 0 0 0.107328 0 2.722596 0 0 0.106263 0.107067 0 2.726306 0
94
+ S S46 1 0.19260139 0.65069144 0.74662946 1 0 0.099546 0 2.416325 0 0 0.107347 0 2.725965 0 0 0.107198 0 2.7238 0 0 0.105798 0.106978 0 2.727511 0
95
+ S S47 1 0.58986358 0.34919502 0.25308751 1 0 0.09859 0 2.415851 0 0 0.106208 0 2.72584 0 0 0.10606 0 2.723679 0 0 0.1051 0.105835 0 2.727383 0
96
+ S S48 1 0.35927532 0.16031043 0.78387136 1 0 -0.369613 0 1.943807 0 0 -0.351846 0 2.236976 0 0 -0.370281 0 2.238152 0 0 -0.16294 -0.338894 0 2.235749 0
97
+ S S49 1 0.30318042 0.83950573 0.21654503 1 0 -0.368405 0 1.945419 0 0 -0.350548 0 2.239217 0 0 -0.368982 0 2.2404 0 0 -0.161572 -0.337601 0 2.23798 0
98
+ S S50 1 0.89284906 0.66006021 0.71621669 1 0 -0.368901 0 1.943628 0 0 -0.351348 0 2.237792 0 0 -0.369749 0 2.238932 0 0 -0.161944 -0.338411 0 2.236563 0
99
+ S S51 1 0.26893519 0.33980071 0.28397439 1 0 -0.368242 0 1.943909 0 0 -0.350599 0 2.23772 0 0 -0.369013 0 2.2389 0 0 -0.161789 -0.337672 0 2.236477 0
100
+ S S52 1 0.02762661 0.06163553 0.59296232 1 0 -0.33444 0 2.060755 0 0 -0.311551 0 2.377558 0 0 -0.325791 0 2.375514 0 0 -0.11497 -0.301521 0 2.378633 0
101
+ S S53 1 0.68303670 0.93751104 0.40663276 1 0 -0.332383 0 2.064167 0 0 -0.309243 0 2.381485 0 0 -0.323437 0 2.379443 0 0 -0.112997 -0.29925 0 2.382562 0
102
+ S S54 1 0.37035202 0.56225555 0.90640885 1 0 -0.332574 0 2.061043 0 0 -0.309209 0 2.378434 0 0 -0.323361 0 2.37632 0 0 -0.113289 -0.299257 0 2.379552 0
103
+ S S55 1 0.83908377 0.43804228 0.09320016 1 0 -0.333947 0 2.061285 0 0 -0.310873 0 2.378852 0 0 -0.325032 0 2.376752 0 0 -0.114071 -0.300892 0 2.379932 0
104
+ N N56 1 0.61509367 0.08414708 0.62053354 1 0 -0.277613 0 3.342644 0 0 -0.201056 0 3.60214 0 0 -0.218511 0 3.62234 0 0 -0.230476 -0.189482 0 3.588288 0
105
+ N N57 1 0.31989419 0.91576191 0.37952567 1 0 -0.274959 0 3.340717 0 0 -0.197696 0 3.599165 0 0 -0.215193 0 3.619468 0 0 -0.228048 -0.186116 0 3.585275 0
106
+ N N58 1 0.98512284 0.58459519 0.87942946 1 0 -0.274954 0 3.339203 0 0 -0.19784 0 3.597651 0 0 -0.215403 0 3.617992 0 0 -0.22884 -0.186254 0 3.583783 0
107
+ N N59 1 0.44865014 0.41626492 0.12063108 1 0 -0.277065 0 3.344614 0 0 -0.198308 0 3.601301 0 0 -0.215821 0 3.621579 0 0 -0.228853 -0.186729 0 3.58743 0
108
+ N N60 1 0.77018701 0.06131411 0.57367091 1 0 -0.256729 0 3.151554 0 0 -0.214074 0 3.412602 0 0 -0.224781 0 3.430259 0 0 -0.215511 -0.206679 0 3.400486 0
109
+ N N61 1 0.40550242 0.93836208 0.42625407 1 0 -0.257245 0 3.149535 0 0 -0.214987 0 3.410847 0 0 -0.225623 0 3.42848 0 0 -0.21609 -0.207639 0 3.398758 0
110
+ N N62 1 0.09330900 0.56206921 0.92616722 1 0 -0.258636 0 3.151987 0 0 -0.216299 0 3.413368 0 0 -0.226909 0 3.430988 0 0 -0.216789 -0.208961 0 3.401298 0
111
+ N N63 1 0.58119592 0.43870402 0.07385154 1 0 -0.258366 0 3.153509 0 0 -0.216222 0 3.414434 0 0 -0.226881 0 3.432067 0 0 -0.216367 -0.208861 0 3.402354 0
qmof_database/relaxed_structures/qmof-6ddfb5e.cif ADDED
@@ -0,0 +1,302 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Co5H94C126(N5O17)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 15.33646357
5
+ _cell_length_b 15.55328613
6
+ _cell_length_c 16.63300415
7
+ _cell_angle_alpha 104.62509668
8
+ _cell_angle_beta 106.44647894
9
+ _cell_angle_gamma 114.61872198
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Co5H94C126(N5O17)2
12
+ _chemical_formula_sum 'Co5 H94 C126 N10 O34'
13
+ _cell_volume 3131.55627795
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Co Co0 1 0.37936775 0.38751640 0.34087836 1 1.282947 2.596841 0.679657 0.873083 2.832664 2.481043 2.571
35
+ Co Co1 1 0.62061900 0.61247903 0.65912815 1 1.283123 2.596799 0.679726 0.873089 2.832612 2.480982 2.571
36
+ Co Co2 1 0.96550578 0.95882443 0.33939752 1 1.285808 2.598627 0.680939 0.873804 2.832432 2.478337 2.574
37
+ Co Co3 1 0.03449136 0.04117024 0.66058984 1 1.285834 2.598655 0.680877 0.873609 2.832455 2.478211 2.574
38
+ Co Co4 1 0.49998967 0.49998279 0.99999622 1 1.238671 2.590003 0.692313 0.803932 2.832676 2.580436 2.568
39
+ H H5 1 0.86538226 0.74017349 0.19505527 1 0.119434 0.00124 0.114562 0.086275 0.000131 1.034186 0.001
40
+ H H6 1 0.13462207 0.25982822 0.80493562 1 0.119619 0.00124 0.114554 0.086264 0.000132 1.034246 0.001
41
+ H H7 1 0.23573647 0.17941578 0.32854047 1 0.096224 0.001493 0.119026 0.090461 0.000469 1.025907 0.001
42
+ H H8 1 0.76427068 0.82059606 0.67147641 1 0.095705 0.001493 0.119037 0.09054 0.000469 1.025972 0.001
43
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qmof_database/relaxed_structures/qmof-6e98dc7.cif ADDED
@@ -0,0 +1,172 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd2H29C25N3O11
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.96339913
5
+ _cell_length_b 10.33981594
6
+ _cell_length_c 15.25276890
7
+ _cell_angle_alpha 80.96294695
8
+ _cell_angle_beta 90.36628622
9
+ _cell_angle_gamma 83.67261265
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd2H29C25N3O11
12
+ _chemical_formula_sum 'Cd4 H58 C50 N6 O22'
13
+ _cell_volume 1541.92788836
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ Cd Cd0 1 0.75699338 0.41752743 0.38949724 1 0 0.770779 0.995923 0 2.112114 0
34
+ Cd Cd1 1 0.24300721 0.58247186 0.61050295 1 0 0.77082 0.995997 0 2.112035 0
35
+ Cd Cd2 1 0.77590468 0.21485131 0.22521149 1 0 0.773812 1.013547 0 2.132055 0
36
+ Cd Cd3 1 0.22409767 0.78514997 0.77478719 1 0 0.773879 1.013577 0 2.131976 0
37
+ H H4 1 0.26620574 0.39705944 0.37599577 1 0 0.108172 0.117244 0 1.015554 0
38
+ H H5 1 0.73379849 0.60294285 0.62400150 1 0 0.108179 0.117263 0 1.015635 0
39
+ H H6 1 0.07393369 0.09648090 0.27366244 1 0 0.100649 0.101253 0 1.04952 0
40
+ H H7 1 0.92606632 0.90352331 0.72633725 1 0 0.100627 0.101209 0 1.049499 0
41
+ H H8 1 0.29894769 0.98079840 0.24819373 1 0 0.100695 0.098433 0 1.011167 0
42
+ H H9 1 0.70104990 0.01920087 0.75180777 1 0 0.100702 0.098436 0 1.011172 0
43
+ H H10 1 0.50850871 0.07396786 0.28663048 1 0 0.1085 0.113216 0 1.022419 0
44
+ H H11 1 0.49149222 0.92602848 0.71336935 1 0 0.108503 0.11322 0 1.022448 0
45
+ H H12 1 0.00279232 0.52476698 0.05780945 1 0 0.101618 0.099136 0 1.048345 0
46
+ H H13 1 0.99721094 0.47523526 0.94219110 1 0 0.101626 0.099144 0 1.048359 0
47
+ H H14 1 0.10475512 0.72980783 0.99365669 1 0 0.104464 0.115389 0 1.01003 0
48
+ H H15 1 0.89524903 0.27019540 0.00634376 1 0 0.10446 0.115425 0 1.010017 0
49
+ H H16 1 0.04307774 0.93625718 0.05739152 1 0 0.105837 0.108624 0 1.020222 0
50
+ H H17 1 0.95692264 0.06374406 0.94260978 1 0 0.105833 0.108661 0 1.020207 0
51
+ H H18 1 0.76354278 0.74096808 0.23071538 1 0 0.106285 0.115927 0 1.019303 0
52
+ H H19 1 0.23645827 0.25902726 0.76928521 1 0 0.106256 0.115917 0 1.01932 0
53
+ H H20 1 0.92588314 0.65133859 0.43138710 1 0 0.129523 0.068408 0 0.990897 0
54
+ H H21 1 0.07411332 0.34866168 0.56861234 1 0 0.129526 0.068375 0 0.990916 0
55
+ H H22 1 0.59737115 0.84670422 0.40064594 1 0 0.108012 0.123642 0 1.007159 0
56
+ H H23 1 0.40262607 0.15329803 0.59935263 1 0 0.108 0.123639 0 1.007191 0
57
+ H H24 1 0.67318721 0.99607622 0.40080244 1 0 0.10661 0.134785 0 1.019682 0
58
+ H H25 1 0.32681002 0.00392602 0.59919745 1 0 0.106618 0.134784 0 1.01971 0
59
+ H H26 1 0.63375180 0.89957824 0.50349162 1 0 0.098035 0.111571 0 1.010326 0
60
+ H H27 1 0.36624566 0.10042204 0.49650782 1 0 0.098037 0.11158 0 1.010312 0
61
+ H H28 1 0.90552228 0.92910759 0.51673181 1 0 0.102345 0.120307 0 1.003827 0
62
+ H H29 1 0.09447517 0.07089269 0.48326762 1 0 0.10234 0.120285 0 1.003848 0
63
+ H H30 1 0.91797590 0.97845487 0.39988376 1 0 0.103322 0.122831 0 1.009296 0
64
+ H H31 1 0.08202268 0.02154442 0.60011577 1 0 0.103308 0.122803 0 1.009312 0
65
+ H H32 1 0.01077168 0.82757984 0.45442243 1 0 0.108517 0.12844 0 1.021698 0
66
+ H H33 1 0.98922577 0.17242045 0.54557635 1 0 0.108509 0.128427 0 1.021716 0
67
+ H H34 1 0.57023345 0.35329058 0.55561223 1 0 0.12916 0.068441 0 0.9989 0
68
+ H H35 1 0.42976526 0.64670771 0.44438871 1 0 0.129131 0.068402 0 0.998894 0
69
+ H H36 1 0.87222956 0.19739254 0.70269186 1 0 0.104181 0.120131 0 0.993952 0
70
+ H H37 1 0.12777103 0.80260674 0.29730898 1 0 0.104177 0.12016 0 0.993897 0
71
+ H H38 1 0.80281119 0.28111708 0.78849639 1 0 0.102984 0.115153 0 1.02197 0
72
+ H H39 1 0.19718829 0.71888318 0.21150436 1 0 0.102995 0.115199 0 1.02198 0
73
+ H H40 1 0.87337846 0.37137383 0.69308848 1 0 0.106485 0.133155 0 1.012063 0
74
+ H H41 1 0.12662101 0.62862644 0.30691161 1 0 0.10648 0.13318 0 1.012071 0
75
+ H H42 1 0.47108217 0.32506843 0.68348083 1 0 0.112005 0.135527 0 1.030074 0
76
+ H H43 1 0.52891743 0.67493083 0.31652068 1 0 0.112044 0.135598 0 1.030057 0
77
+ H H44 1 0.55557644 0.39769203 0.76240181 1 0 0.099494 0.116796 0 1.007338 0
78
+ H H45 1 0.44442427 0.60230626 0.23759914 1 0 0.099498 0.116793 0 1.007339 0
79
+ H H46 1 0.56285339 0.22179060 0.77438365 1 0 0.102504 0.114578 0 0.984258 0
80
+ H H47 1 0.43714609 0.77820965 0.22561842 1 0 0.102497 0.114523 0 0.984307 0
81
+ H H48 1 0.55691444 0.44649501 0.13478671 1 0 0.11809 0.04679 0 1.024019 0
82
+ H H49 1 0.44308190 0.55350625 0.86521262 1 0 0.118064 0.046763 0 1.02391 0
83
+ H H50 1 0.37949729 0.18009290 0.08698181 1 0 0.113358 0.136112 0 0.993295 0
84
+ H H51 1 0.62050119 0.81990735 0.91301959 1 0 0.113356 0.136058 0 0.993307 0
85
+ H H52 1 0.28862778 0.28578313 0.99611554 1 0 0.100828 0.116771 0 1.013859 0
86
+ H H53 1 0.71137003 0.71421419 0.00388485 1 0 0.100794 0.116711 0 1.013891 0
87
+ H H54 1 0.22175088 0.27257550 0.10488496 1 0 0.109791 0.132778 0 0.975555 0
88
+ H H55 1 0.77824693 0.72742181 0.89511543 1 0 0.109741 0.13269 0 0.975542 0
89
+ H H56 1 0.23497422 0.51679286 0.12279495 1 0 0.103744 0.12048 0 1.005546 0
90
+ H H57 1 0.76502313 0.48320839 0.87720504 1 0 0.103718 0.120401 0 1.005575 0
91
+ H H58 1 0.26982657 0.53772278 0.00727649 1 0 0.106193 0.127657 0 1.0121 0
92
+ H H59 1 0.73016889 0.46227748 0.99272426 1 0 0.106179 0.127609 0 1.012175 0
93
+ H H60 1 0.38552540 0.58397556 0.08336243 1 0 0.108993 0.120183 0 0.999817 0
94
+ H H61 1 0.61447229 0.41602274 0.91663786 1 0 0.108994 0.120207 0 0.999728 0
95
+ C C62 1 0.52514278 0.29627166 0.35780881 1 0 0.199393 0.566099 0 4.211811 0
96
+ C C63 1 0.47485791 0.70372666 0.64219083 1 0 0.199435 0.566279 0 4.211542 0
97
+ C C64 1 0.39992215 0.24123737 0.33354660 1 0 -0.023403 -0.048316 0 3.989794 0
98
+ C C65 1 0.60008133 0.75876292 0.66645284 1 0 -0.023429 -0.048284 0 3.98963 0
99
+ C C66 1 0.27295372 0.30659337 0.34722602 1 0 -0.072531 -0.099476 0 3.914872 0
100
+ C C67 1 0.72704962 0.69340794 0.65277069 1 0 -0.072536 -0.099542 0 3.914948 0
101
+ C C68 1 0.15539015 0.25375397 0.32683954 1 0 -0.021104 -0.044053 0 3.985122 0
102
+ C C69 1 0.84461285 0.74625028 0.67315753 1 0 -0.021095 -0.04403 0 3.985179 0
103
+ C C70 1 0.16559274 0.13577864 0.29135930 1 0 -0.077798 -0.080825 0 3.952176 0
104
+ C C71 1 0.83440649 0.86422361 0.70863994 1 0 -0.077752 -0.08079 0 3.952169 0
105
+ C C72 1 0.29206787 0.07149822 0.27683796 1 0 -0.091955 -0.092552 0 4.017075 0
106
+ C C73 1 0.70792948 0.92850302 0.72316269 1 0 -0.091974 -0.092525 0 4.01707 0
107
+ C C74 1 0.40931949 0.12326468 0.29806690 1 0 -0.07672 -0.081889 0 3.945854 0
108
+ C C75 1 0.59068110 0.87673461 0.70193329 1 0 -0.076703 -0.081931 0 3.945913 0
109
+ C C76 1 0.01994165 0.31887930 0.34694735 1 0 0.198035 0.569943 0 4.209285 0
110
+ C C77 1 0.98006114 0.68112690 0.65305149 1 0 0.19796 0.56979 0 4.209196 0
111
+ C C78 1 0.81303109 0.49850422 0.17974272 1 0 0.195568 0.56248 0 4.236749 0
112
+ C C79 1 0.18697026 0.50149706 0.82025596 1 0 0.195521 0.562427 0 4.236791 0
113
+ C C80 1 0.87743366 0.62053896 0.14703369 1 0 -0.024997 -0.048335 0 4.005235 0
114
+ C C81 1 0.12256904 0.37945936 0.85296529 1 0 -0.025 -0.048232 0 4.005162 0
115
+ C C82 1 0.97498579 0.61777464 0.08138006 1 0 -0.083952 -0.100109 0 3.983167 0
116
+ C C83 1 0.02501758 0.38222662 0.91861993 1 0 -0.083908 -0.100124 0 3.983075 0
117
+ C C84 1 0.03337113 0.73100678 0.04742286 1 0 -0.089455 -0.08631 0 3.998404 0
118
+ C C85 1 0.96663047 0.26899250 0.95257799 1 0 -0.089446 -0.086297 0 3.998383 0
119
+ C C86 1 0.99720143 0.84704829 0.08148480 1 0 -0.07639 -0.082983 0 3.947545 0
120
+ C C87 1 0.00280007 0.15295195 0.91851792 1 0 -0.07639 -0.08306 0 3.947524 0
121
+ C C88 1 0.90037674 0.85099532 0.14770398 1 0 -0.018613 -0.032407 0 3.983801 0
122
+ C C89 1 0.09962500 0.14900295 0.85229894 1 0 -0.01861 -0.032314 0 3.983561 0
123
+ C C90 1 0.83976296 0.73776774 0.17998579 1 0 -0.075466 -0.101678 0 3.915471 0
124
+ C C91 1 0.16023888 0.26222956 0.82001591 1 0 -0.075476 -0.10178 0 3.915422 0
125
+ C C92 1 0.86054083 0.97735436 0.18170320 1 0 0.185496 0.544832 0 4.249127 0
126
+ C C93 1 0.13946492 0.02264391 0.81830038 1 0 0.18546 0.544778 0 4.249073 0
127
+ C C94 1 0.81976777 0.69575577 0.42826331 1 0 0.178164 0.297517 0 4.068899 0
128
+ C C95 1 0.18022858 0.30424548 0.57173668 1 0 0.178213 0.297629 0 4.06881 0
129
+ C C96 1 0.66835386 0.89556291 0.43549951 1 0 -0.135453 -0.265667 0 3.864619 0
130
+ C C97 1 0.33164460 0.10443737 0.56449992 1 0 -0.135447 -0.265667 0 3.864662 0
131
+ C C98 1 0.91615426 0.89319760 0.45277569 1 0 -0.133084 -0.284624 0 3.890975 0
132
+ C C99 1 0.08384320 0.10680267 0.54722440 1 0 -0.133053 -0.284556 0 3.890945 0
133
+ C C100 1 0.67342403 0.33263733 0.58467044 1 0 0.176763 0.30228 0 4.060108 0
134
+ C C101 1 0.32657078 0.66735996 0.41533126 1 0 0.17678 0.302315 0 4.060154 0
135
+ C C102 1 0.81528579 0.28879130 0.71673898 1 0 -0.136592 -0.281752 0 3.893683 0
136
+ C C103 1 0.18471391 0.71120700 0.28326132 1 0 -0.136648 -0.281893 0 3.893664 0
137
+ C C104 1 0.56150001 0.31329624 0.72643199 1 0 -0.132068 -0.279214 0 3.91157 0
138
+ C C105 1 0.43850071 0.68670204 0.27357027 1 0 -0.132112 -0.279226 0 3.911573 0
139
+ C C106 1 0.51556247 0.35792589 0.11854037 1 0 0.167641 0.288641 0 4.124003 0
140
+ C C107 1 0.48442031 0.64209702 0.88145809 1 0 0.167541 0.288523 0 4.124657 0
141
+ C C108 1 0.31534152 0.27313189 0.06715692 1 0 -0.131982 -0.267103 0 3.867182 0
142
+ C C109 1 0.68465405 0.72686739 0.93284326 1 0 -0.131986 -0.266997 0 3.867241 0
143
+ C C110 1 0.31579250 0.51185819 0.07429681 1 0 -0.132847 -0.289779 0 3.92403 0
144
+ C C111 1 0.68420274 0.48814404 0.92570373 1 0 -0.132858 -0.289738 0 3.924128 0
145
+ N N112 1 0.80214339 0.82230975 0.43773836 1 0 -0.274537 0.04563 0 3.726763 0
146
+ N N113 1 0.19785395 0.17769151 0.56226098 1 0 -0.274541 0.045589 0 3.726749 0
147
+ N N114 1 0.68198662 0.30926435 0.67305600 1 0 -0.280583 0.030975 0 3.723886 0
148
+ N N115 1 0.31801310 0.69073393 0.32694560 1 0 -0.280564 0.030939 0 3.723781 0
149
+ N N116 1 0.38875175 0.38041908 0.08590520 1 0 -0.282325 0.029036 0 3.728837 0
150
+ N N117 1 0.61124908 0.61957823 0.91409585 1 0 -0.282324 0.028972 0 3.728664 0
151
+ O O118 1 0.64006363 0.23159560 0.34645168 1 0 -0.342299 -0.601776 0 2.36666 0
152
+ O O119 1 0.35993821 0.76840170 0.65355002 1 0 -0.34226 -0.601824 0 2.366583 0
153
+ O O120 1 0.51619499 0.40277161 0.38988174 1 0 -0.312564 -0.530474 0 2.179723 0
154
+ O O121 1 0.48380984 0.59722573 0.61011800 1 0 -0.312619 -0.530587 0 2.179636 0
155
+ O O122 1 0.91744105 0.25318753 0.34298417 1 0 -0.342258 -0.60263 0 2.355747 0
156
+ O O123 1 0.08255952 0.74682061 0.65701644 1 0 -0.342226 -0.602562 0 2.355723 0
157
+ O O124 1 0.00810289 0.43144843 0.37047889 1 0 -0.317835 -0.545086 0 2.135653 0
158
+ O O125 1 0.99190446 0.56856171 0.62952021 1 0 -0.317806 -0.545014 0 2.135612 0
159
+ O O126 1 0.72076803 0.50288841 0.23709743 1 0 -0.33949 -0.60069 0 2.30232 0
160
+ O O127 1 0.27923790 0.49710796 0.76290043 1 0 -0.339506 -0.600731 0 2.302178 0
161
+ O O128 1 0.85331348 0.39542837 0.14624915 1 0 -0.325984 -0.555218 0 2.255237 0
162
+ O O129 1 0.14669007 0.60457100 0.85374579 1 0 -0.325919 -0.555187 0 2.255414 0
163
+ O O130 1 0.76615192 0.98313222 0.23764261 1 0 -0.332929 -0.556986 0 2.168246 0
164
+ O O131 1 0.23384844 0.01686904 0.76235738 1 0 -0.3329 -0.556928 0 2.168228 0
165
+ O O132 1 0.92265473 0.07679506 0.15230103 1 0 -0.334444 -0.561433 0 2.180509 0
166
+ O O133 1 0.07735743 0.92320021 0.84770679 1 0 -0.334423 -0.56145 0 2.180528 0
167
+ O O134 1 0.72345522 0.62999966 0.41643374 1 0 -0.31243 -0.47274 0 2.355656 0
168
+ O O135 1 0.27654236 0.36999962 0.58356710 1 0 -0.312476 -0.472776 0 2.355627 0
169
+ O O136 1 0.77707239 0.33157894 0.53752532 1 0 -0.312545 -0.469051 0 2.331366 0
170
+ O O137 1 0.22292653 0.66841740 0.46247452 1 0 -0.312514 -0.469004 0 2.331445 0
171
+ O O138 1 0.58368331 0.24689476 0.13133219 1 0 -0.311433 -0.467519 0 2.323861 0
172
+ O O139 1 0.41632204 0.75308973 0.86867147 1 0 -0.311279 -0.467215 0 2.325056 0
qmof_database/relaxed_structures/qmof-6fbe47e.cif ADDED
@@ -0,0 +1,123 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH11C20(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.68125333
5
+ _cell_length_b 10.33725279
6
+ _cell_length_c 10.78109441
7
+ _cell_angle_alpha 114.48622736
8
+ _cell_angle_beta 88.94043832
9
+ _cell_angle_gamma 89.84875523
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH11C20(NO2)2
12
+ _chemical_formula_sum 'Zn2 H22 C40 N4 O8'
13
+ _cell_volume 778.87619254
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 0.97126948 0.46107118 0.30489186 1 0 1.069556 0 1.831316 0 0 0.88461 0 2.30881 0 0 0.933067 0 2.250451 0 0 0.698512 0.850901 0 2.348942 0
49
+ Zn Zn1 1 0.02872902 0.53893412 0.69511042 1 0 1.069497 0 1.831371 0 0 0.884592 0 2.308817 0 0 0.933047 0 2.250466 0 0 0.698506 0.85089 0 2.348946 0
50
+ H H2 1 0.87132363 0.13321005 0.13663280 1 0 0.093449 0 0.951982 0 0 0.098765 0 1.017289 0 0 0.102494 0 1.013816 0 0 0.117361 0.095902 0 1.02017 0
51
+ H H3 1 0.12868403 0.86679193 0.86336538 1 0 0.093383 0 0.952076 0 0 0.09879 0 1.017278 0 0 0.102519 0 1.013805 0 0 0.117371 0.095923 0 1.020161 0
52
+ H H4 1 0.69565177 0.99425127 0.92468388 1 0 0.101847 0 0.954079 0 0 0.113043 0 1.011445 0 0 0.115703 0 1.011216 0 0 0.107034 0.110936 0 1.01218 0
53
+ H H5 1 0.30434795 0.00574451 0.07531843 1 0 0.101861 0 0.954124 0 0 0.113061 0 1.011475 0 0 0.115719 0 1.011244 0 0 0.107039 0.110955 0 1.012212 0
54
+ H H6 1 0.58134979 0.12097455 0.78995623 1 0 0.097978 0 0.963764 0 0 0.109924 0 1.023499 0 0 0.111472 0 1.024043 0 0 0.106949 0.108766 0 1.023455 0
55
+ H H7 1 0.41864734 0.87902337 0.21004599 1 0 0.097941 0 0.963796 0 0 0.1099 0 1.023521 0 0 0.111448 0 1.024063 0 0 0.106962 0.108742 0 1.023479 0
56
+ H H8 1 0.56517284 0.35036734 0.75523523 1 0 0.10528 0 0.943721 0 0 0.118684 0 0.999248 0 0 0.120457 0 1.000272 0 0 0.107169 0.117231 0 0.998934 0
57
+ H H9 1 0.43483876 0.64963351 0.24476065 1 0 0.105297 0 0.943736 0 0 0.118688 0 0.999283 0 0 0.12046 0 1.000307 0 0 0.107164 0.117246 0 0.99895 0
58
+ H H10 1 0.62688476 0.60742157 0.84160801 1 0 0.117166 0 0.943652 0 0 0.12824 0 1.000872 0 0 0.131372 0 0.999232 0 0 0.110055 0.125846 0 1.002417 0
59
+ H H11 1 0.37312154 0.39257834 0.15839217 1 0 0.117126 0 0.943645 0 0 0.128195 0 1.000879 0 0 0.131325 0 0.99924 0 0 0.110021 0.125803 0 1.002424 0
60
+ H H12 1 0.74589066 0.82962451 0.02620428 1 0 0.098175 0 0.933907 0 0 0.111928 0 0.990348 0 0 0.114365 0 0.988958 0 0 0.110319 0.110025 0 0.991622 0
61
+ H H13 1 0.25411167 0.17037656 0.97380007 1 0 0.098155 0 0.933885 0 0 0.111902 0 0.99034 0 0 0.114342 0 0.988949 0 0 0.110301 0.110001 0 0.991614 0
62
+ H H14 1 0.89520378 0.94393291 0.25271514 1 0 0.132704 0 0.975065 0 0 0.140471 0 1.035702 0 0 0.144318 0 1.033881 0 0 0.110318 0.13734 0 1.03779 0
63
+ H H15 1 0.10480379 0.05606277 0.74728526 1 0 0.132661 0 0.974996 0 0 0.140443 0 1.035625 0 0 0.144257 0 1.033845 0 0 0.110302 0.13731 0 1.037714 0
64
+ H H16 1 0.98349814 0.78800815 0.36942016 1 0 0.091118 0 0.942964 0 0 0.100148 0 1.004822 0 0 0.102756 0 1.00199 0 0 0.121883 0.098211 0 1.006854 0
65
+ H H17 1 0.01650290 0.21198548 0.63058039 1 0 0.091162 0 0.942951 0 0 0.100168 0 1.004815 0 0 0.102774 0 1.001986 0 0 0.121911 0.098233 0 1.006846 0
66
+ H H18 1 0.45711232 0.37373473 0.36693025 1 0 0.112309 0 0.949855 0 0 0.120138 0 1.014514 0 0 0.124241 0 1.010869 0 0 0.106668 0.117747 0 1.015767 0
67
+ H H19 1 0.54288483 0.62625892 0.63306939 1 0 0.112446 0 0.949633 0 0 0.120186 0 1.01437 0 0 0.124287 0 1.010731 0 0 0.106686 0.117795 0 1.015624 0
68
+ H H20 1 0.22308687 0.02135610 0.41315424 1 0 0.092605 0 0.970746 0 0 0.10276 0 1.035662 0 0 0.106631 0 1.032065 0 0 0.10101 0.099789 0 1.038368 0
69
+ H H21 1 0.77689992 0.97864824 0.58684678 1 0 0.092589 0 0.970757 0 0 0.102722 0 1.035681 0 0 0.106593 0 1.032092 0 0 0.101005 0.099766 0 1.038371 0
70
+ H H22 1 0.75086511 0.14463741 0.54425214 1 0 0.095598 0 0.970702 0 0 0.105567 0 1.036377 0 0 0.109053 0 1.033016 0 0 0.102975 0.103019 0 1.038997 0
71
+ H H23 1 0.24913721 0.85535941 0.45575057 1 0 0.095641 0 0.970772 0 0 0.105642 0 1.036399 0 0 0.109129 0 1.033036 0 0 0.102963 0.103083 0 1.039017 0
72
+ C C24 1 0.81564164 0.18283747 0.07391669 1 0 0.148119 0 3.667696 0 0 0.118505 0 3.919535 0 0 0.125573 0 3.936004 0 0 0.060223 0.113549 0 3.908723 0
73
+ C C25 1 0.18436343 0.81716239 0.92607977 1 0 0.148132 0 3.667856 0 0 0.118455 0 3.919706 0 0 0.125523 0 3.936176 0 0 0.060219 0.113499 0 3.908889 0
74
+ C C26 1 0.71873619 0.10734340 0.95668097 1 0 -0.117223 0 3.7319 0 0 -0.130548 0 3.985348 0 0 -0.137372 0 4.007451 0 0 -0.081829 -0.125819 0 3.970888 0
75
+ C C27 1 0.28126883 0.89265438 0.04331746 1 0 -0.117274 0 3.732094 0 0 -0.130609 0 3.985564 0 0 -0.137429 0 4.007662 0 0 -0.081862 -0.125882 0 3.971107 0
76
+ C C28 1 0.65606763 0.17746424 0.88140595 1 0 -0.045909 0 3.686864 0 0 -0.07124 0 3.935639 0 0 -0.069589 0 3.955504 0 0 -0.062144 -0.072318 0 3.922247 0
77
+ C C29 1 0.34393483 0.82253673 0.11859186 1 0 -0.045775 0 3.686963 0 0 -0.071117 0 3.935724 0 0 -0.069461 0 3.955585 0 0 -0.062129 -0.072199 0 3.922334 0
78
+ C C30 1 0.68977412 0.32348856 0.92291960 1 0 0.020676 0 3.80398 0 0 0.038203 0 4.035354 0 0 0.035624 0 4.060238 0 0 -0.002179 0.040091 0 4.018001 0
79
+ C C31 1 0.31022967 0.67650706 0.07707429 1 0 0.020604 0 3.804066 0 0 0.038143 0 4.03544 0 0 0.03556 0 4.060329 0 0 -0.002189 0.040032 0 4.018085 0
80
+ C C32 1 0.63358471 0.40455832 0.85051433 1 0 -0.08522 0 3.718805 0 0 -0.110345 0 3.976793 0 0 -0.113135 0 3.999579 0 0 -0.079911 -0.108338 0 3.961142 0
81
+ C C33 1 0.36642163 0.59543944 0.14948315 1 0 -0.085241 0 3.718873 0 0 -0.110355 0 3.976848 0 0 -0.113145 0 3.999636 0 0 -0.079939 -0.108353 0 3.961188 0
82
+ C C34 1 0.66616171 0.54674366 0.89859849 1 0 -0.093034 0 3.714317 0 0 -0.11694 0 3.976052 0 0 -0.119319 0 3.996426 0 0 -0.080482 -0.11481 0 3.962245 0
83
+ C C35 1 0.33384459 0.45325094 0.10139964 1 0 -0.092995 0 3.714401 0 0 -0.116889 0 3.976122 0 0 -0.119268 0 3.996498 0 0 -0.080406 -0.114763 0 3.96232 0
84
+ C C36 1 0.75430600 0.61977879 0.02430055 1 0 0.022864 0 3.794826 0 0 0.036635 0 4.033466 0 0 0.034414 0 4.05701 0 0 -0.002222 0.037291 0 4.018216 0
85
+ C C37 1 0.24570032 0.38022217 0.97569910 1 0 0.022855 0 3.794882 0 0 0.036643 0 4.033514 0 0 0.03442 0 4.057061 0 0 -0.002218 0.037299 0 4.018268 0
86
+ C C38 1 0.78576327 0.76747221 0.08173048 1 0 -0.034036 0 3.675166 0 0 -0.05978 0 3.927382 0 0 -0.056923 0 3.945237 0 0 -0.059559 -0.061637 0 3.91533 0
87
+ C C39 1 0.21423911 0.23252670 0.91827025 1 0 -0.034101 0 3.675119 0 0 -0.059844 0 3.927353 0 0 -0.056987 0 3.945202 0 0 -0.059612 -0.061699 0 3.915302 0
88
+ C C40 1 0.86672154 0.83054625 0.20606229 1 0 -0.128065 0 3.700447 0 0 -0.141632 0 3.955188 0 0 -0.149619 0 3.977219 0 0 -0.082701 -0.135807 0 3.940228 0
89
+ C C41 1 0.13328342 0.16945371 0.79393976 1 0 -0.127943 0 3.70037 0 0 -0.141513 0 3.955084 0 0 -0.149477 0 3.977137 0 0 -0.082662 -0.135686 0 3.940124 0
90
+ C C42 1 0.91864019 0.74453333 0.27170774 1 0 0.161629 0 3.65914 0 0 0.127667 0 3.915362 0 0 0.135732 0 3.932513 0 0 0.062243 0.122487 0 3.90304 0
91
+ C C43 1 0.08136223 0.25546448 0.72829071 1 0 0.161526 0 3.659042 0 0 0.127604 0 3.915259 0 0 0.135671 0 3.9324 0 0 0.062237 0.122422 0 3.902944 0
92
+ C C44 1 0.78331498 0.39158823 0.04491616 1 0 0.128401 0 3.773584 0 0 0.121241 0 4.010536 0 0 0.125149 0 4.032903 0 0 0.118043 0.11893 0 3.99517 0
93
+ C C45 1 0.21668877 0.60840954 0.95508042 1 0 0.128435 0 3.77381 0 0 0.121262 0 4.010808 0 0 0.12517 0 4.033176 0 0 0.118032 0.118947 0 3.995439 0
94
+ C C46 1 0.81260044 0.54231081 0.09786399 1 0 0.126806 0 3.765737 0 0 0.119564 0 4.003845 0 0 0.123704 0 4.025811 0 0 0.116165 0.116496 0 3.989354 0
95
+ C C47 1 0.18740455 0.45768807 0.90213672 1 0 0.126863 0 3.765726 0 0 0.119585 0 4.00393 0 0 0.123726 0 4.025895 0 0 0.116229 0.116519 0 3.98944 0
96
+ C C48 1 0.76551602 0.36927374 0.48369722 1 0 0.690996 0 3.858963 0 0 0.634566 0 4.152166 0 0 0.670892 0 4.142389 0 0 0.223739 0.609632 0 4.15829 0
97
+ C C49 1 0.23447734 0.63072837 0.51630014 1 0 0.690947 0 3.85884 0 0 0.634507 0 4.152116 0 0 0.670833 0 4.142341 0 0 0.223721 0.609573 0 4.158234 0
98
+ C C50 1 0.61714629 0.26821727 0.45937130 1 0 -0.065634 0 3.762843 0 0 -0.039044 0 3.997237 0 0 -0.048042 0 4.01934 0 0 -0.018288 -0.033922 0 3.98324 0
99
+ C C51 1 0.38284837 0.73178801 0.54062728 1 0 -0.065472 0 3.762687 0 0 -0.038904 0 3.99711 0 0 -0.0479 0 4.019211 0 0 -0.018328 -0.033785 0 3.983107 0
100
+ C C52 1 0.46614865 0.28688621 0.39838585 1 0 -0.052784 0 3.685483 0 0 -0.091278 0 3.932078 0 0 -0.087504 0 3.949299 0 0 -0.077101 -0.092497 0 3.919318 0
101
+ C C53 1 0.53384726 0.71311698 0.60161470 1 0 -0.053091 0 3.685191 0 0 -0.091498 0 3.931819 0 0 -0.087724 0 3.949037 0 0 -0.077168 -0.092719 0 3.919056 0
102
+ C C54 1 0.32488479 0.19690689 0.38281428 1 0 -0.06426 0 3.758798 0 0 -0.038626 0 3.993485 0 0 -0.047166 0 4.016288 0 0 -0.022343 -0.033931 0 3.978622 0
103
+ C C55 1 0.67511375 0.80310051 0.61718695 1 0 -0.064164 0 3.758776 0 0 -0.038516 0 3.993428 0 0 -0.047055 0 4.016233 0 0 -0.02232 -0.033819 0 3.978556 0
104
+ C C56 1 0.15759194 0.21885357 0.32208685 1 0 0.645878 0 3.924809 0 0 0.595476 0 4.224142 0 0 0.62985 0 4.215865 0 0 0.200078 0.572056 0 4.229451 0
105
+ C C57 1 0.84241182 0.78115377 0.67791342 1 0 0.645881 0 3.92503 0 0 0.59548 0 4.224381 0 0 0.629852 0 4.216105 0 0 0.200113 0.572058 0 4.229689 0
106
+ C C58 1 0.33791885 0.08683023 0.42549880 1 0 -0.116228 0 3.726685 0 0 -0.147647 0 3.974128 0 0 -0.146826 0 3.993129 0 0 -0.084422 -0.146657 0 3.960258 0
107
+ C C59 1 0.66207449 0.91317295 0.57449989 1 0 -0.116199 0 3.726656 0 0 -0.147608 0 3.974095 0 0 -0.14679 0 3.993106 0 0 -0.084369 -0.146632 0 3.960218 0
108
+ C C60 1 0.49185640 0.06099208 0.48088142 1 0 0.030436 0 3.796205 0 0 0.046106 0 4.03613 0 0 0.044035 0 4.060912 0 0 -0.016911 0.046861 0 4.020079 0
109
+ C C61 1 0.50813292 0.93900804 0.51912168 1 0 0.030433 0 3.796176 0 0 0.046147 0 4.036055 0 0 0.044076 0 4.060837 0 0 -0.016929 0.046898 0 4.020005 0
110
+ C C62 1 0.62954262 0.15588806 0.49908289 1 0 -0.10052 0 3.699339 0 0 -0.133418 0 3.947718 0 0 -0.131643 0 3.965483 0 0 -0.082005 -0.135469 0 3.937631 0
111
+ C C63 1 0.37044934 0.84411306 0.50091873 1 0 -0.100621 0 3.699701 0 0 -0.133517 0 3.948013 0 0 -0.131746 0 3.965778 0 0 -0.081983 -0.13555 0 3.937908 0
112
+ N N64 1 0.84520131 0.32131494 0.11645471 1 0 -0.344821 0 3.277213 0 0 -0.27708 0 3.545329 0 0 -0.294279 0 3.561271 0 0 -0.312051 -0.265216 0 3.534373 0
113
+ N N65 1 0.15480243 0.67868391 0.88354321 1 0 -0.344827 0 3.277463 0 0 -0.277083 0 3.545605 0 0 -0.294283 0 3.561551 0 0 -0.312071 -0.265215 0 3.53464 0
114
+ N N66 1 0.89401775 0.60455817 0.21861064 1 0 -0.346312 0 3.259411 0 0 -0.27416 0 3.530657 0 0 -0.291913 0 3.545391 0 0 -0.314502 -0.261538 0 3.520171 0
115
+ N N67 1 0.10598465 0.39544072 0.78138916 1 0 -0.346233 0 3.259225 0 0 -0.274111 0 3.530508 0 0 -0.291865 0 3.545249 0 0 -0.314501 -0.261491 0 3.520027 0
116
+ O O68 1 0.76867017 0.44367158 0.41430952 1 0 -0.646739 0 2.088204 0 0 -0.579733 0 2.37052 0 0 -0.607027 0 2.354271 0 0 -0.324865 -0.560213 0 2.38086 0
117
+ O O69 1 0.23132182 0.55632740 0.58568941 1 0 -0.646666 0 2.088082 0 0 -0.579707 0 2.370473 0 0 -0.606999 0 2.354221 0 0 -0.324867 -0.56019 0 2.380818 0
118
+ O O70 1 0.87429440 0.37460844 0.57286672 1 0 -0.643728 0 2.111399 0 0 -0.575634 0 2.389049 0 0 -0.603823 0 2.375461 0 0 -0.311689 -0.555635 0 2.39764 0
119
+ O O71 1 0.12570017 0.62539797 0.42713693 1 0 -0.64372 0 2.111446 0 0 -0.575635 0 2.389145 0 0 -0.603822 0 2.375557 0 0 -0.311657 -0.555652 0 2.397767 0
120
+ O O72 1 0.16278819 0.32103915 0.28220327 1 0 -0.681575 0 2.095325 0 0 -0.611028 0 2.378296 0 0 -0.63955 0 2.363014 0 0 -0.341139 -0.591508 0 2.388761 0
121
+ O O73 1 0.83720384 0.67895767 0.71779298 1 0 -0.681591 0 2.095064 0 0 -0.61105 0 2.378023 0 0 -0.639575 0 2.362745 0 0 -0.341134 -0.591533 0 2.388489 0
122
+ O O74 1 0.03053267 0.13982552 0.31253657 1 0 -0.617572 0 1.938569 0 0 -0.574174 0 2.167158 0 0 -0.597237 0 2.159199 0 0 -0.324411 -0.557848 0 2.172644 0
123
+ O O75 1 0.96945924 0.86017034 0.68746581 1 0 -0.617455 0 1.939002 0 0 -0.574095 0 2.167613 0 0 -0.597146 0 2.15965 0 0 -0.324429 -0.557772 0 2.173103 0
qmof_database/relaxed_structures/qmof-724d937.cif ADDED
@@ -0,0 +1,101 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn2H11C36I5N2(O2F)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.68477995
5
+ _cell_length_b 10.76872403
6
+ _cell_length_c 13.30790600
7
+ _cell_angle_alpha 93.97320641
8
+ _cell_angle_beta 66.44565892
9
+ _cell_angle_gamma 88.45886572
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn2H11C36I5N2(O2F)4
12
+ _chemical_formula_sum 'Zn2 H11 C36 I5 N2 O8 F4'
13
+ _cell_volume 1266.95766477
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.66988680 0.50690371 0.45439807 1 1.297687 0 0.680683 0.85977 0 2.358886 0
35
+ Zn Zn1 1 0.34771437 0.52235471 0.51378533 1 1.296156 0 0.682375 0.853557 0 2.287794 0
36
+ H H2 1 0.14862293 0.30895713 0.81133441 1 0.095503 0 0.098847 0.109154 0 1.032023 0
37
+ H H3 1 0.91170451 0.43476302 0.92326979 1 0.063732 0 0.103539 0.119348 0 1.005522 0
38
+ H H4 1 0.29300544 0.91458691 0.54707021 1 0.109214 0 0.105658 0.113093 0 1.015794 0
39
+ H H5 1 0.83539283 0.20088239 0.47795861 1 0.164238 0 0.101602 0.139631 0 1.072326 0
40
+ H H6 1 0.32608689 0.14035241 0.51536426 1 0.132537 0 0.106818 0.119763 0 1.006268 0
41
+ H H7 1 0.05923402 0.40611660 0.60384591 1 0.142314 0 0.120869 0.101044 0 1.017221 0
42
+ H H8 1 0.29895657 0.74279329 0.42644389 1 0.141084 0 0.116764 0.13578 0 1.018473 0
43
+ H H9 1 0.25737750 0.88305644 0.29912338 1 0.120326 0 0.114739 0.128258 0 0.965194 0
44
+ H H10 1 0.82134788 0.39527060 0.56782947 1 0.144606 0 0.116014 0.096814 0 1.041582 0
45
+ H H11 1 0.55214960 0.46024645 0.80766700 1 0.099527 0 0.09124 0.102575 0 1.053639 0
46
+ H H12 1 0.81666916 0.50582059 0.12156191 1 0.10434 0 0.109444 0.121642 0 0.995193 0
47
+ C C13 1 0.49636167 0.74770169 0.54343511 1 1.594681 0 0.211709 0.588448 0 4.192461 0
48
+ C C14 1 0.59273030 0.44911493 0.16063221 1 0.0123 0 -0.008349 -0.049115 0 3.863329 0
49
+ C C15 1 0.73179311 0.88552934 0.60835329 1 -0.175279 0 -0.059507 -0.098598 0 3.912663 0
50
+ C C16 1 0.56276993 0.48485065 0.27948501 1 1.583588 0 0.218397 0.605498 0 4.152391 0
51
+ C C17 1 0.86820936 0.93507440 0.59230474 1 0.54272 0 0.074627 0.129397 0 4.136032 0
52
+ C C18 1 0.90698447 0.04572373 0.53963008 1 0.397981 0 0.077569 0.183843 0 4.130916 0
53
+ C C19 1 0.80660307 0.11202726 0.51231090 1 0.096176 0 -0.114625 -0.265249 0 4.024412 0
54
+ C C20 1 0.66376209 0.06565380 0.52858719 1 -0.038515 0 0.002871 0.091144 0 3.919217 0
55
+ C C21 1 0.63229211 0.94287954 0.56674377 1 0.093846 0 -0.0028 0.043426 0 3.918158 0
56
+ C C22 1 0.50261921 0.88612078 0.56203381 1 -0.063919 0 -0.012882 -0.061581 0 3.913636 0
57
+ C C23 1 0.39301894 0.95855959 0.54710972 1 -0.041394 0 -0.079039 -0.082848 0 3.965668 0
58
+ C C24 1 0.53557109 0.38676935 0.99967806 1 0.072054 0 -0.002719 0.020779 0 3.94009 0
59
+ C C25 1 0.41363949 0.08378182 0.52563339 1 -0.020477 0 -0.07914 -0.080418 0 3.973483 0
60
+ C C26 1 0.54930304 0.13625420 0.50939045 1 -0.023914 0 -0.008724 -0.067065 0 3.872474 0
61
+ C C27 1 0.20740246 0.72999621 0.39996366 1 0.041094 0 -0.079286 -0.134591 0 3.931808 0
62
+ C C28 1 0.56162739 0.26911523 0.47871902 1 1.575189 0 0.212245 0.589861 0 4.138395 0
63
+ C C29 1 0.18419295 0.80680528 0.32918455 1 -0.048141 0 -0.078775 -0.064485 0 3.972352 0
64
+ C C30 1 0.06750577 0.78700606 0.29206868 1 -0.129902 0 -0.059321 -0.05903 0 3.952254 0
65
+ C C31 1 0.97157703 0.69243777 0.33109098 1 0.491899 0 0.099232 0.186526 0 4.023749 0
66
+ C C32 1 0.98472778 0.61662127 0.41042509 1 0.491308 0 0.113402 0.066864 0 3.980124 0
67
+ C C33 1 0.11044711 0.63265743 0.44027769 1 0.512546 0 0.12705 0.193478 0 3.947943 0
68
+ C C34 1 0.03656021 0.46846388 0.55035934 1 0.549242 0 0.068464 0.065847 0 3.894147 0
69
+ C C35 1 0.48941228 0.40202879 0.11657626 1 0.007722 0 -0.000954 -0.017131 0 3.938009 0
70
+ C C36 1 0.90655094 0.46049506 0.52825768 1 0.553885 0 0.058351 0.049687 0 3.937126 0
71
+ C C37 1 0.37755530 0.45355495 0.69588761 1 1.587578 0 0.204503 0.587035 0 4.162169 0
72
+ C C38 1 0.18993691 0.28918370 0.95723965 1 -0.233887 0 -0.047176 0.01629 0 3.822076 0
73
+ C C39 1 0.34715709 0.40075921 0.80352203 1 -0.008995 0 -0.017823 -0.0039 0 3.961588 0
74
+ C C40 1 0.73926150 0.46869346 0.08770946 1 -0.041278 0 -0.07844 -0.070128 0 3.959034 0
75
+ C C41 1 0.79213194 0.43208341 0.97532355 1 0.069888 0 -0.100619 -0.127187 0 4.051434 0
76
+ C C42 1 0.69216953 0.38733735 0.93279293 1 -0.250644 0 -0.041495 0.015205 0 3.871723 0
77
+ C C43 1 0.42322581 0.36952321 0.95414824 1 -0.005353 0 -0.008715 0.039705 0 3.957255 0
78
+ C C44 1 0.27994460 0.32174501 0.01738669 1 0.01128 0 -0.010082 0.043528 0 3.968396 0
79
+ C C45 1 0.24271702 0.31923884 0.13340281 1 -0.169473 0 -0.07188 -0.141819 0 3.931191 0
80
+ C C46 1 0.34213076 0.35966091 0.17784787 1 0.541794 0 0.092458 0.210759 0 4.030819 0
81
+ C C47 1 0.45072759 0.41202254 0.85067375 1 -0.048892 0 -0.090126 -0.140841 0 3.980416 0
82
+ C C48 1 0.22025822 0.33161597 0.85488020 1 0.013208 0 -0.093144 -0.129419 0 3.97744 0
83
+ I I49 1 0.66660682 0.74598049 0.71831455 1 0.17944 0 0.106854 0.049015 0 1.571025 0
84
+ I I50 1 0.04402169 0.90303664 0.17947587 1 0.189187 0 0.081722 -0.010434 0 1.561427 0
85
+ I I51 1 0.02540840 0.28947953 0.24924613 1 0.206709 0 0.118962 0.057604 0 1.886091 0
86
+ I I52 1 0.02417022 0.15406053 0.99753027 1 0.122324 0 0.081485 -0.008795 0 1.644151 0
87
+ I I53 1 0.78970900 0.28323511 0.77725097 1 0.122407 0 0.123812 0.005081 0 1.632346 0
88
+ N N54 1 0.13610451 0.55214878 0.50673681 1 -1.21296 0 -0.288441 -0.188338 0 3.439741 0
89
+ N N55 1 0.88334569 0.52998410 0.45743101 1 -1.213783 0 -0.303343 -0.215705 0 3.545085 0
90
+ O O56 1 0.62410683 0.68829321 0.49293051 1 -1.162688 0 -0.318299 -0.556154 0 2.484631 0
91
+ O O57 1 0.36891525 0.70198058 0.56625640 1 -1.16408 0 -0.309006 -0.532926 0 2.339601 0
92
+ O O58 1 0.67754151 0.47152330 0.30246146 1 -1.1478 0 -0.314129 -0.546609 0 2.424301 0
93
+ O O59 1 0.43402971 0.53133056 0.34638607 1 -1.169801 0 -0.314919 -0.559532 0 2.412289 0
94
+ O O60 1 0.68543807 0.32172516 0.46375403 1 -1.169662 0 -0.320046 -0.529935 0 2.386071 0
95
+ O O61 1 0.44836581 0.32308375 0.47214264 1 -1.165268 0 -0.307721 -0.547981 0 2.27975 0
96
+ O O62 1 0.50937311 0.48662529 0.64125031 1 -1.184298 0 -0.317407 -0.577118 0 2.299061 0
97
+ O O63 1 0.26714418 0.46030074 0.66570732 1 -1.156396 0 -0.325192 -0.537388 0 2.26523 0
98
+ F F64 1 0.96457914 0.88416546 0.63099647 1 -0.632775 0 -0.093252 -0.11339 0 1.41889 0
99
+ F F65 1 0.04467506 0.08971699 0.52251079 1 -0.628543 0 -0.100154 -0.128967 0 1.349752 0
100
+ F F66 1 0.86413641 0.66983618 0.29308020 1 -0.624676 0 -0.076358 -0.087682 0 1.465595 0
101
+ F F67 1 0.30042673 0.35445023 0.28734904 1 -0.638516 0 -0.088419 -0.105092 0 1.476406 0
qmof_database/relaxed_structures/qmof-72b8716.cif ADDED
@@ -0,0 +1,147 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH23C27NClO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.90869857
5
+ _cell_length_b 14.57446118
6
+ _cell_length_c 15.85782083
7
+ _cell_angle_alpha 78.45960781
8
+ _cell_angle_beta 87.87120377
9
+ _cell_angle_gamma 69.89564683
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH23C27NClO4
12
+ _chemical_formula_sum 'Zn2 H46 C54 N2 Cl2 O8'
13
+ _cell_volume 2318.35396631
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 0.44840472 0.59631856 0.50995338 1 1.284334 0 0.669499 0.822018 0 2.454435 0
35
+ Zn Zn1 1 0.54408662 0.39919547 0.48735379 1 1.281009 0 0.666533 0.817185 0 2.420929 0
36
+ H H2 1 0.85740023 0.56077022 0.61138670 1 0.036052 0 0.095072 0.108334 0 0.982035 0
37
+ H H3 1 0.13767761 0.42237336 0.40600775 1 0.085371 0 0.10531 0.083913 0 0.968899 0
38
+ H H4 1 0.96843249 0.33853579 0.51119116 1 0.027784 0 0.086976 0.086447 0 1.007731 0
39
+ H H5 1 0.17628074 0.33630633 0.54273555 1 0.014251 0 0.088201 0.056582 0 0.99627 0
40
+ H H6 1 0.30869312 0.76350546 0.93881687 1 0.082799 0 0.097944 0.096397 0 1.003405 0
41
+ H H7 1 0.45693199 0.53959204 0.77756773 1 0.08566 0 0.102982 0.107444 0 1.033654 0
42
+ H H8 1 0.62821546 0.23380022 0.75897994 1 0.072746 0 0.102246 0.106541 0 1.003077 0
43
+ H H9 1 0.59805682 0.22680822 0.06277971 1 0.047274 0 0.096896 0.095289 0 1.007574 0
44
+ H H10 1 0.29729516 0.80984147 0.08022311 1 0.080465 0 0.097488 0.095994 0 1.003233 0
45
+ H H11 1 0.34226207 0.76109528 0.23968718 1 0.091981 0 0.102067 0.10782 0 1.000592 0
46
+ H H12 1 0.49869672 0.45411351 0.22277390 1 0.081879 0 0.100067 0.103221 0 1.038536 0
47
+ H H13 1 0.80560517 0.65141061 0.51657900 1 0.061927 0 0.092307 0.10181 0 1.001194 0
48
+ H H14 1 0.37748499 0.63772980 0.84878285 1 0.05685 0 0.100321 0.100963 0 1.019245 0
49
+ H H15 1 0.52840836 0.35295928 0.15250975 1 0.030847 0 0.09951 0.099087 0 1.024815 0
50
+ H H16 1 0.63824837 0.18243308 0.91965269 1 0.001119 0 0.097644 0.096863 0 1.002657 0
51
+ H H17 1 0.72003345 0.97185358 0.32107909 1 0.060896 0 0.108372 0.107178 0 1.006314 0
52
+ H H18 1 0.52862280 0.76665355 0.45601784 1 0.102885 0 0.126105 0.096955 0 1.006567 0
53
+ H H19 1 0.26482692 0.70598918 0.63116321 1 0.157422 0 0.119005 0.096921 0 1.010571 0
54
+ H H20 1 0.71135092 0.29883480 0.35661902 1 0.116383 0 0.122861 0.102703 0 1.005755 0
55
+ H H21 1 0.46402078 0.22909382 0.53943789 1 0.120994 0 0.124138 0.097766 0 1.016038 0
56
+ H H22 1 0.01875625 0.65284164 0.48744775 1 0.089138 0 0.098229 0.074689 0 0.985021 0
57
+ H H23 1 0.61337673 0.85874893 0.39388964 1 0.050881 0 0.111609 0.113304 0 0.99819 0
58
+ H H24 1 0.35512257 0.14991759 0.58208138 1 0.092827 0 0.108343 0.111819 0 1.021144 0
59
+ H H25 1 0.20924075 0.87022178 0.67540847 1 0.076987 0 0.11333 0.119524 0 1.000857 0
60
+ H H26 1 0.91780261 0.37703612 0.60890035 1 0.016077 0 0.093631 0.099577 0 0.982906 0
61
+ H H27 1 0.92391268 0.45264044 0.37658760 1 0.027842 0 0.097453 0.075931 0 0.969348 0
62
+ H H28 1 0.05300885 0.14467514 0.57135300 1 0.037187 0 0.088917 0.121543 0 1.001185 0
63
+ H H29 1 0.05297348 0.02135953 0.60731258 1 0.031989 0 0.085122 0.1092 0 1.018525 0
64
+ H H30 1 0.99381483 0.11046971 0.67442995 1 0.039042 0 0.092731 0.124361 0 0.990084 0
65
+ H H31 1 0.21875508 0.99684178 0.72732861 1 0.031306 0 0.094951 0.08781 0 0.978685 0
66
+ H H32 1 0.21853379 0.11867430 0.68781319 1 0.037299 0 0.097655 0.096777 0 0.976761 0
67
+ H H33 1 0.75662964 0.28641673 0.21167529 1 0.042243 0 0.088817 0.116649 0 1.018077 0
68
+ H H34 1 0.89463399 0.23138786 0.28418232 1 0.026823 0 0.090462 0.117524 0 0.998127 0
69
+ H H35 1 0.89707869 0.19338641 0.18453365 1 0.032463 0 0.09332 0.123754 0 0.990985 0
70
+ H H36 1 0.86310511 0.06431433 0.30135070 1 0.053462 0 0.100157 0.096521 0 0.960983 0
71
+ H H37 1 0.72723913 0.11850563 0.22973744 1 0.02986 0 0.096682 0.090445 0 0.972463 0
72
+ H H38 1 0.33899250 0.31160928 0.67113429 1 0.032034 0 0.077232 0.107616 0 1.024345 0
73
+ H H39 1 0.27713772 0.43775991 0.68209422 1 0.047788 0 0.079282 0.115206 0 1.040149 0
74
+ H H40 1 0.26847206 0.34335686 0.76887822 1 0.019973 0 0.082059 0.113091 0 1.000169 0
75
+ H H41 1 0.04978645 0.43328808 0.69303920 1 0.008 0 0.080667 0.074763 0 1.013622 0
76
+ H H42 1 0.10717180 0.30583056 0.69053370 1 0.001475 0 0.082051 0.069638 0 0.9913 0
77
+ H H43 1 0.93967992 0.58479623 0.22676721 1 0.052506 0 0.075876 0.103043 0 1.036912 0
78
+ H H44 1 0.79799689 0.55012294 0.24578907 1 0.032067 0 0.082315 0.111881 0 1.001742 0
79
+ H H45 1 0.78162486 0.67765446 0.21436566 1 0.000883 0 0.082363 0.110807 0 1.000539 0
80
+ H H46 1 0.74643398 0.63312747 0.37153193 1 0.065559 0 0.088466 0.089033 0 1.00399 0
81
+ H H47 1 0.88304391 0.67237874 0.35467481 1 0.019282 0 0.077551 0.069219 0 1.022099 0
82
+ C C48 1 0.45266554 0.57323086 0.33379767 1 1.578878 0 0.207547 0.584148 0 4.190658 0
83
+ C C49 1 0.11610110 0.49466808 0.51407486 1 0.032926 0 -0.016012 -0.080444 0 3.723576 0
84
+ C C50 1 0.10192883 0.39684779 0.56745352 1 -0.001875 0 -0.087 0.00164 0 3.780764 0
85
+ C C51 1 0.07827295 0.49562262 0.41874740 1 0.079555 0 -0.033093 0.045363 0 3.675035 0
86
+ C C52 1 0.42481617 0.60391293 0.23859936 1 0.000255 0 -0.022472 -0.030409 0 3.989832 0
87
+ C C53 1 0.54125538 0.39081220 0.76063616 1 -0.036412 0 -0.015834 -0.026122 0 3.979888 0
88
+ C C54 1 0.34219776 0.73164654 0.11140679 1 -0.029119 0 -0.09487 -0.14072 0 4.015615 0
89
+ C C55 1 0.36681072 0.70544827 0.19923445 1 -0.107567 0 -0.091349 -0.098839 0 4.009244 0
90
+ C C56 1 0.45561816 0.53115173 0.18905326 1 -0.062794 0 -0.081245 -0.133108 0 3.942057 0
91
+ C C57 1 0.43342531 0.55545983 0.09902867 1 -0.055864 0 -0.003727 0.032378 0 3.951008 0
92
+ C C58 1 0.37573344 0.65847576 0.05950346 1 0.08283 0 -0.009361 0.079637 0 4.023092 0
93
+ C C59 1 0.73699273 0.49632295 0.49207060 1 1.553525 0 0.219598 0.590061 0 4.105714 0
94
+ C C60 1 0.46942473 0.48075177 0.04587072 1 -0.060419 0 -0.00323 0.032792 0 3.959754 0
95
+ C C61 1 0.45383359 0.51081606 0.95503120 1 -0.022748 0 -0.003887 0.033692 0 3.960112 0
96
+ C C62 1 0.39372041 0.61428216 0.91830526 1 -0.047926 0 -0.090334 -0.125711 0 4.026301 0
97
+ C C63 1 0.35494297 0.68494009 0.96841843 1 -0.049699 0 -0.096655 -0.140382 0 4.039167 0
98
+ C C64 1 0.52099691 0.37671026 0.08271360 1 -0.036305 0 -0.09439 -0.131857 0 4.030885 0
99
+ C C65 1 0.55980486 0.30584707 0.03273359 1 -0.072083 0 -0.095494 -0.140209 0 4.037143 0
100
+ C C66 1 0.55268534 0.33316045 0.94115898 1 0.0562 0 -0.008137 0.078656 0 4.025122 0
101
+ C C67 1 0.49916448 0.43651081 0.90172181 1 -0.028276 0 -0.002967 0.036196 0 3.949068 0
102
+ C C68 1 0.59804293 0.26101007 0.88849930 1 -0.003113 0 -0.097681 -0.147968 0 4.017273 0
103
+ C C69 1 0.59302330 0.28877016 0.79986984 1 0.029723 0 -0.089281 -0.097378 0 4.011158 0
104
+ C C70 1 0.53223129 0.42462393 0.66469194 1 1.544793 0 0.21184 0.584552 0 4.181974 0
105
+ C C71 1 0.49526129 0.46223654 0.81117668 1 -0.052704 0 -0.081546 -0.13287 0 3.934135 0
106
+ C C72 1 0.69258695 0.15612764 0.35372642 1 -0.005873 0 -0.001015 0.0312 0 3.930113 0
107
+ C C73 1 0.66813779 0.24290876 0.38429240 1 0.441445 0 0.040244 0.019087 0 3.916732 0
108
+ C C74 1 0.52766524 0.20419324 0.48791806 1 0.539548 0 0.064494 0.062899 0 3.900023 0
109
+ C C75 1 0.54325381 0.11378747 0.46250541 1 -0.0249 0 -0.000988 -0.010902 0 3.966503 0
110
+ C C76 1 0.63068673 0.08776614 0.39495782 1 -0.012232 0 0.00509 0.044684 0 3.983521 0
111
+ C C77 1 0.47464097 0.04861289 0.50324348 1 -0.013675 0 0.004253 0.052159 0 3.979564 0
112
+ C C78 1 0.50141628 0.95547007 0.47914585 1 -0.03872 0 -0.00041 0.030267 0 3.979844 0
113
+ C C79 1 0.59205977 0.93016373 0.41312494 1 0.033068 0 -0.074712 -0.104126 0 3.97941 0
114
+ C C80 1 0.65282521 0.99392324 0.37180632 1 -0.036883 0 -0.086346 -0.128403 0 4.00049 0
115
+ C C81 1 0.25770638 0.49356827 0.51204459 1 1.60086 0 0.210765 0.583378 0 4.155998 0
116
+ C C82 1 0.37891488 0.07661093 0.56591860 1 -0.030991 0 -0.081357 -0.181112 0 3.950329 0
117
+ C C83 1 0.31198720 0.01668161 0.60642114 1 0.006255 0 0.001192 0.082874 0 3.940695 0
118
+ C C84 1 0.34126820 0.91978150 0.58589722 1 -0.036036 0 0.009475 0.055354 0 3.964621 0
119
+ C C85 1 0.43463409 0.88996962 0.52213376 1 0.040333 0 0.002024 -0.010443 0 3.964995 0
120
+ C C86 1 0.28040988 0.85149410 0.62604520 1 -0.014768 0 -0.082163 -0.176051 0 3.974826 0
121
+ C C87 1 0.31036576 0.76034770 0.60276712 1 0.3995 0 0.048386 0.089232 0 3.935316 0
122
+ C C88 1 0.45820637 0.79505668 0.50332097 1 0.532739 0 0.069162 0.074223 0 3.874626 0
123
+ C C89 1 0.88060451 0.57994795 0.54359935 1 -0.027253 0 -0.169541 -0.237396 0 3.891523 0
124
+ C C90 1 0.01659335 0.58937423 0.53723320 1 0.094466 0 -0.044998 0.089882 0 3.744908 0
125
+ C C91 1 0.96416888 0.39568237 0.54817487 1 -0.018712 0 -0.162583 -0.229935 0 3.884546 0
126
+ C C92 1 0.92988070 0.51337914 0.40609021 1 0.013149 0 -0.083065 -0.049441 0 3.758405 0
127
+ C C93 1 0.87622010 0.49744880 0.49778184 1 0.042167 0 -0.016476 0.011297 0 3.792816 0
128
+ C C94 1 0.20665952 0.05397282 0.66805939 1 -0.008441 0 -0.154905 -0.144209 0 3.982694 0
129
+ C C95 1 0.06861247 0.08415528 0.62810029 1 -0.075301 0 -0.237615 -0.348045 0 3.941074 0
130
+ C C96 1 0.78112537 0.13438886 0.27931823 1 -0.005368 0 -0.15267 -0.135284 0 4.000097 0
131
+ C C97 1 0.83499030 0.21614981 0.23803309 1 -0.07281 0 -0.240767 -0.356693 0 3.971625 0
132
+ C C98 1 0.12559968 0.37613307 0.66564391 1 0.017743 0 -0.169581 -0.123858 0 3.952668 0
133
+ C C99 1 0.25984788 0.36653752 0.69839331 1 -0.084686 0 -0.257806 -0.361368 0 3.976317 0
134
+ C C100 1 0.84666275 0.61237360 0.34823240 1 -0.049818 0 -0.174746 -0.134625 0 3.945043 0
135
+ C C101 1 0.84179315 0.60582157 0.25342305 1 -0.084261 0 -0.251255 -0.351108 0 3.982094 0
136
+ N N102 1 0.58872501 0.26539575 0.45076014 1 -1.240158 0 -0.328278 -0.187437 0 3.581566 0
137
+ N N103 1 0.39824335 0.73322469 0.54156262 1 -1.245346 0 -0.324183 -0.189472 0 3.538202 0
138
+ Cl Cl104 1 0.05444460 0.62224601 0.63555309 1 -0.290028 0 -0.067148 -0.162098 0 1.388071 0
139
+ Cl Cl105 1 0.13346219 0.58069481 0.34094871 1 -0.256221 0 -0.029076 -0.110974 0 1.485425 0
140
+ O O106 1 0.43184217 0.64166486 0.37708855 1 -1.164747 0 -0.322746 -0.548422 0 2.292923 0
141
+ O O107 1 0.49513323 0.47979508 0.36443244 1 -1.183723 0 -0.320374 -0.561293 0 2.38403 0
142
+ O O108 1 0.64453421 0.57352997 0.50460820 1 -1.176248 0 -0.313161 -0.549149 0 2.381811 0
143
+ O O109 1 0.72417685 0.41815979 0.47564078 1 -1.164536 0 -0.319495 -0.541632 0 2.30816 0
144
+ O O110 1 0.48231287 0.51804313 0.63618326 1 -1.18055 0 -0.318447 -0.552557 0 2.355914 0
145
+ O O111 1 0.57350571 0.35804846 0.61882535 1 -1.15215 0 -0.321056 -0.545396 0 2.298112 0
146
+ O O112 1 0.27376170 0.57547783 0.51281148 1 -1.15592 0 -0.314589 -0.545507 0 2.429559 0
147
+ O O113 1 0.34660192 0.41198780 0.50549387 1 -1.178618 0 -0.314771 -0.553851 0 2.350054 0
qmof_database/relaxed_structures/qmof-74256d1.cif ADDED
@@ -0,0 +1,89 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH4C14Br2NO6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.81312992
5
+ _cell_length_b 12.21151525
6
+ _cell_length_c 13.25086011
7
+ _cell_angle_alpha 84.34811504
8
+ _cell_angle_beta 85.84806180
9
+ _cell_angle_gamma 87.09230652
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH4C14Br2NO6
12
+ _chemical_formula_sum 'Zn2 H8 C28 Br4 N2 O12'
13
+ _cell_volume 1895.40291042
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 0.49703380 0.62097289 0.49001124 1 1.30444 0 0.678675 0.857351 0 2.335794 0
35
+ Zn Zn1 1 0.50298251 0.37902889 0.50999028 1 1.301932 0 0.678673 0.85732 0 2.335835 0
36
+ H H2 1 0.67818249 0.60488417 0.17513331 1 0.071938 0 0.110508 0.120798 0 0.981888 0
37
+ H H3 1 0.32184368 0.39508306 0.82485658 1 0.071953 0 0.1106 0.120969 0 0.981769 0
38
+ H H4 1 0.30140729 0.38356276 0.01334517 1 0.088249 0 0.09436 0.10015 0 1.040356 0
39
+ H H5 1 0.69859944 0.61643402 0.98664586 1 0.087596 0 0.094364 0.100107 0 1.040419 0
40
+ H H6 1 0.40891591 0.75206501 0.64263483 1 0.197028 0 0.128263 0.125798 0 1.010971 0
41
+ H H7 1 0.59104198 0.24795124 0.35736698 1 0.197827 0 0.128196 0.125801 0 1.010968 0
42
+ H H8 1 0.53626905 0.78212689 0.21589647 1 0.622255 0 0.347305 0.396025 0 0.841993 0
43
+ H H9 1 0.46376709 0.21783300 0.78416766 1 0.622671 0 0.347206 0.395767 0 0.842114 0
44
+ C C10 1 0.47983369 0.49136228 0.69807671 1 1.579114 0 0.218657 0.614942 0 4.174892 0
45
+ C C11 1 0.52839939 0.98493553 0.45267246 1 0.058398 0 0.017969 0.011222 0 3.906244 0
46
+ C C12 1 0.28240025 0.51228435 0.49321620 1 1.6926 0 0.221892 0.658228 0 4.248755 0
47
+ C C13 1 0.71760942 0.48771904 0.50677789 1 1.692283 0 0.221994 0.658276 0 4.248646 0
48
+ C C14 1 0.16024173 0.50970279 0.49457429 1 0.115337 0 -0.015245 -0.142339 0 3.866306 0
49
+ C C15 1 0.83976968 0.49028742 0.50541412 1 0.116012 0 -0.015244 -0.14223 0 3.866242 0
50
+ C C16 1 0.05698656 0.50344592 0.49796134 1 -0.292178 0 -0.016239 0.021848 0 4.245532 0
51
+ C C17 1 0.94302916 0.49651301 0.50202517 1 -0.189341 0 -0.016313 0.021636 0 4.245637 0
52
+ C C18 1 0.52602176 0.51215156 0.18801828 1 0.077468 0 -0.021774 -0.070995 0 3.989769 0
53
+ C C19 1 0.47399497 0.48784280 0.81198238 1 0.076843 0 -0.021807 -0.070837 0 3.989464 0
54
+ C C20 1 0.37240686 0.42515073 0.97182133 1 -0.066626 0 -0.097356 -0.130109 0 4.013469 0
55
+ C C21 1 0.52017832 0.50863865 0.30192808 1 1.579047 0 0.218671 0.615022 0 4.174916 0
56
+ C C22 1 0.62761955 0.57482474 0.02817384 1 -0.06632 0 -0.097371 -0.130125 0 4.013522 0
57
+ C C23 1 0.38354527 0.43182685 0.86735304 1 0.00552 0 -0.089236 -0.099592 0 4.000988 0
58
+ C C24 1 0.61647405 0.56815352 0.13264348 1 0.004979 0 -0.089232 -0.099342 0 4.001142 0
59
+ C C25 1 0.55343246 0.53456487 0.86436433 1 -0.146881 0 -0.009093 0.039738 0 3.899572 0
60
+ C C26 1 0.44657466 0.46543686 0.13563304 1 -0.146702 0 -0.009119 0.039695 0 3.899639 0
61
+ C C27 1 0.54694705 0.52810265 0.97274058 1 0.089489 0 -0.009861 0.041219 0 3.981924 0
62
+ C C28 1 0.45307265 0.47188679 0.02725512 1 0.034733 0 -0.009888 0.041196 0 3.981838 0
63
+ C C29 1 0.58614007 0.82631897 0.33764302 1 1.588103 0 0.224881 0.527235 0 4.212208 0
64
+ C C30 1 0.41391073 0.17367808 0.66240210 1 1.589084 0 0.225202 0.527529 0 4.211278 0
65
+ C C31 1 0.57378227 0.07231977 0.38485502 1 -0.042243 0 0.002805 0.038222 0 3.937248 0
66
+ C C32 1 0.42616627 0.92769478 0.61512315 1 -0.042381 0 0.002792 0.038011 0 3.937944 0
67
+ C C33 1 0.55995415 0.17953226 0.40916812 1 0.509158 0 0.047152 0.039955 0 3.90643 0
68
+ C C34 1 0.44004136 0.82047434 0.59083984 1 0.509658 0 0.047191 0.040076 0 3.906615 0
69
+ C C35 1 0.46572287 0.12827219 0.56606615 1 0.594965 0 0.150164 0.11882 0 3.83366 0
70
+ C C36 1 0.53429337 0.87173454 0.43395607 1 0.594538 0 0.150373 0.119136 0 3.833857 0
71
+ C C37 1 0.47157811 0.01507919 0.54732794 1 0.010419 0 0.017885 0.011288 0 3.9066 0
72
+ Br Br38 1 0.32182731 0.39497466 0.21033663 1 -0.047014 0 0.038965 -0.043101 0 1.426649 0
73
+ Br Br39 1 0.67815592 0.60505823 0.78966569 1 -0.047184 0 0.038976 -0.043105 0 1.426684 0
74
+ Br Br40 1 0.65667485 0.05389367 0.26006936 1 0.032385 0 0.096542 0.019121 0 1.424165 0
75
+ Br Br41 1 0.34305116 0.94616398 0.73979531 1 0.032173 0 0.096567 0.019234 0 1.424579 0
76
+ N N42 1 0.49279855 0.79357963 0.50183503 1 -1.223419 0 -0.288645 -0.18122 0 3.449896 0
77
+ N N43 1 0.50723553 0.20642391 0.49819129 1 -1.224417 0 -0.288517 -0.180989 0 3.44964 0
78
+ O O44 1 0.47305528 0.58482738 0.64777467 1 -1.168724 0 -0.308345 -0.554109 0 2.384504 0
79
+ O O45 1 0.50799251 0.83058357 0.26804050 1 -1.105734 0 -0.328223 -0.468289 0 2.260012 0
80
+ O O46 1 0.31876068 0.21589543 0.66938419 1 -1.09479 0 -0.264286 -0.432175 0 2.110054 0
81
+ O O47 1 0.49204676 0.16938623 0.73201432 1 -1.107015 0 -0.328338 -0.468202 0 2.259291 0
82
+ O O48 1 0.52693232 0.41518082 0.35223950 1 -1.168782 0 -0.308351 -0.554108 0 2.384859 0
83
+ O O49 1 0.48878103 0.39808002 0.66266587 1 -1.16269 0 -0.308739 -0.541471 0 2.350483 0
84
+ O O50 1 0.51123674 0.60192754 0.33733281 1 -1.162581 0 -0.308669 -0.541439 0 2.350249 0
85
+ O O51 1 0.32490955 0.60661486 0.48800959 1 -1.134104 0 -0.313034 -0.532592 0 2.253735 0
86
+ O O52 1 0.67510337 0.39338855 0.51198890 1 -1.13403 0 -0.313053 -0.532574 0 2.253786 0
87
+ O O53 1 0.33517259 0.41853604 0.49788502 1 -1.140399 0 -0.308292 -0.535316 0 2.309841 0
88
+ O O54 1 0.66483176 0.58146732 0.50211684 1 -1.140214 0 -0.308274 -0.535311 0 2.309932 0
89
+ O O55 1 0.68130936 0.78414623 0.33064558 1 -1.094425 0 -0.264284 -0.432165 0 2.110218 0
qmof_database/relaxed_structures/qmof-7df997f.cif ADDED
@@ -0,0 +1,102 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH18C28(N2O)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.09629378
5
+ _cell_length_b 8.03293724
6
+ _cell_length_c 10.86426440
7
+ _cell_angle_alpha 97.50028232
8
+ _cell_angle_beta 96.03382877
9
+ _cell_angle_gamma 97.83275789
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH18C28(N2O)4
12
+ _chemical_formula_sum 'Cu1 H18 C28 N8 O4'
13
+ _cell_volume 603.49903808
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
+ Cu Cu0 1 0.50001328 0.99999638 0.00000169 1 0.833394 -0.663883 1.678637 -0.482 0.796657 -0.754055 2.060126 -0.597 0.893265 -0.821756 1.989507 -0.682 0.721265 0.736062 -0.709445 2.111698 -0.546
45
+ H H1 1 0.64130491 0.42250154 0.76525936 1 0.301442 4.8e-05 0.898256 0.0 0.284536 2.2e-05 0.958096 0.0 0.292959 1e-05 0.951133 0.0 0.326161 0.278709 2e-06 0.962795 0.0
46
+ H H2 1 0.35868041 0.57750165 0.23474582 1 0.301603 4.8e-05 0.898031 0.0 0.284679 2.2e-05 0.957912 0.0 0.293101 1e-05 0.950947 0.0 0.326193 0.278854 2e-06 0.962609 0.0
47
+ H H3 1 0.44446642 0.13612160 0.25850460 1 0.096579 -0.00058 0.968621 -0.002 0.102276 -0.000571 1.037516 -0.001 0.105609 -0.000359 1.033836 -0.001 0.118379 0.099831 -0.000754 1.040066 -0.002
48
+ H H4 1 0.55553771 0.86388447 0.74149657 1 0.096546 -0.000578 0.968668 -0.002 0.102238 -0.00057 1.037559 -0.001 0.105573 -0.000359 1.033877 -0.001 0.118343 0.099791 -0.000754 1.040105 -0.002
49
+ H H5 1 0.99897324 0.37348084 0.45030065 1 0.107394 -0.000267 0.958121 -0.001 0.112528 -2.8e-05 1.029373 0.0 0.115809 2.3e-05 1.02594 0.0 0.112524 0.110242 -9.5e-05 1.031619 0.0
50
+ H H6 1 0.00102668 0.62653435 0.54969680 1 0.107385 -0.000265 0.958034 -0.001 0.112529 -2.8e-05 1.029271 0.0 0.115809 2.4e-05 1.02584 0.0 0.112503 0.110242 -9.5e-05 1.031519 0.0
51
+ H H7 1 0.13830186 0.28225952 0.25630271 1 0.111586 -0.000597 0.934767 -0.001 0.121781 -0.000545 0.99167 -0.001 0.125107 -0.000387 0.990206 0.0 0.112451 0.11929 -0.000679 0.993028 -0.001
52
+ H H8 1 0.86170221 0.71776314 0.74369870 1 0.111553 -0.000599 0.934793 -0.001 0.121708 -0.000545 0.991741 -0.001 0.125037 -0.000387 0.990273 0.0 0.112429 0.119219 -0.000679 0.993106 -0.001
53
+ H H9 1 0.92458059 0.11118457 0.07346605 1 0.086101 -0.000536 0.954905 -0.001 0.095376 -0.000584 1.015972 -0.001 0.097678 -0.000395 1.01387 -0.001 0.118708 0.093689 -0.000731 1.017154 -0.001
54
+ H H10 1 0.07543056 0.88881249 0.92653718 1 0.086109 -0.000535 0.95492 -0.001 0.095384 -0.000584 1.015983 -0.001 0.09768 -0.000396 1.013891 -0.001 0.11871 0.093701 -0.000731 1.017144 -0.001
55
+ H H11 1 0.11962923 0.06546979 0.55031987 1 0.094038 1.3e-05 0.975632 0.0 0.10457 2.2e-05 1.039652 0.0 0.106975 2.3e-05 1.03904 0.0 0.102847 0.102836 2.2e-05 1.040125 0.0
56
+ H H12 1 0.88038033 0.93453518 0.44967873 1 0.094015 1.3e-05 0.97567 0.0 0.104507 2.2e-05 1.039751 0.0 0.106908 2.4e-05 1.039136 0.0 0.102821 0.102771 2.2e-05 1.040224 0.0
57
+ H H13 1 0.82981122 0.01426092 0.66032486 1 0.097707 2.1e-05 0.958487 0.0 0.103723 -5.3e-05 1.029634 0.0 0.107437 -3.8e-05 1.026516 0.0 0.101473 0.100997 -6.9e-05 1.031994 0.0
58
+ H H14 1 0.17017996 0.98573692 0.33966159 1 0.097781 2.1e-05 0.958521 0.0 0.103762 -5.4e-05 1.029685 0.0 0.107478 -3.8e-05 1.026567 0.0 0.101502 0.10104 -6.9e-05 1.032042 0.0
59
+ H H15 1 0.07793038 0.43467938 0.94660657 1 0.095953 8.1e-05 0.979255 0.0 0.104704 -1.6e-05 1.044067 0.0 0.107872 -1.7e-05 1.042489 0.0 0.098986 0.102521 -1.8e-05 1.045081 0.0
60
+ H H16 1 0.92206132 0.56529479 0.05339259 1 0.095927 8.3e-05 0.979335 0.0 0.104673 -1.6e-05 1.044161 0.0 0.107841 -1.7e-05 1.042582 0.0 0.098988 0.102484 -1.8e-05 1.045176 0.0
61
+ H H17 1 0.36087803 0.48230870 0.83934153 1 0.104653 -6.8e-05 0.939511 0.0 0.116269 -6.3e-05 0.997106 0.0 0.119032 -3.3e-05 0.996143 0.0 0.106441 0.114145 -9.9e-05 0.998181 0.0
62
+ H H18 1 0.63912201 0.51768950 0.16066301 1 0.104602 -6.8e-05 0.939558 0.0 0.11621 -6.3e-05 0.997164 0.0 0.118972 -3.3e-05 0.996199 0.0 0.106422 0.114083 -9.9e-05 0.998239 0.0
63
+ C C19 1 0.59873848 0.17045441 0.26180066 1 0.095297 0.009658 3.639813 0.006 0.055626 0.002438 3.892687 0.001 0.06558 0.004156 3.909422 0.003 0.047523 0.049809 0.001071 3.880927 0.0
64
+ C C20 1 0.40126745 0.82954502 0.73820531 1 0.095294 0.009641 3.639958 0.006 0.055653 0.002438 3.892831 0.001 0.065607 0.004156 3.909562 0.003 0.047533 0.04984 0.001073 3.881059 0.0
65
+ C C21 1 0.70960219 0.25959662 0.37059021 1 -0.03318 -0.008077 3.773685 -0.009 -0.009763 -0.003744 4.003918 -0.005 -0.016444 -0.003352 4.026012 -0.004 0.004613 -0.005533 -0.003965 3.988652 -0.005
66
+ C C22 1 0.29040414 0.74040555 0.62941245 1 -0.033333 -0.008065 3.773743 -0.009 -0.00996 -0.003742 4.004057 -0.005 -0.016639 -0.003352 4.026153 -0.004 0.004552 -0.005723 -0.003965 3.988775 -0.005
67
+ C C23 1 0.90721801 0.30345594 0.36829586 1 -0.018768 0.011653 3.6659 0.007 -0.050663 0.004709 3.918639 0.003 -0.044943 0.005297 3.933835 0.003 -0.054978 -0.054286 0.004215 3.908209 0.002
68
+ C C24 1 0.09278513 0.69655261 0.63170648 1 -0.01879 0.01163 3.665727 0.007 -0.050695 0.004706 3.918541 0.003 -0.044973 0.005299 3.933728 0.003 -0.054997 -0.054323 0.004215 3.908113 0.002
69
+ C C25 1 0.98492072 0.25300049 0.26010523 1 -0.100323 -0.008464 3.731524 -0.009 -0.11039 -0.003812 3.984799 -0.004 -0.117858 -0.003466 4.004211 -0.004 -0.07361 -0.105765 -0.004012 3.971651 -0.005
70
+ C C26 1 0.01507969 0.74701684 0.73989989 1 -0.100071 -0.00845 3.731356 -0.009 -0.110102 -0.003813 3.984634 -0.004 -0.11757 -0.003466 4.00404 -0.004 -0.073463 -0.105486 -0.004013 3.971491 -0.005
71
+ C C27 1 0.86648522 0.15917390 0.15732268 1 0.128914 0.008838 3.681035 0.006 0.098193 0.002015 3.932873 0.001 0.107606 0.003787 3.9534 0.002 0.046126 0.092663 0.000727 3.917944 0.0
72
+ C C28 1 0.13352256 0.84082808 0.84268373 1 0.128767 0.008811 3.681225 0.006 0.098049 0.002015 3.933044 0.001 0.107463 0.003781 3.953572 0.002 0.046039 0.092527 0.000725 3.918116 0.0
73
+ C C29 1 0.62140182 0.30038496 0.48416865 1 0.282995 0.000624 3.810966 0.001 0.26184 -0.000245 4.086889 0.0 0.272759 -1.3e-05 4.103962 0.0 0.207933 0.254957 -0.000473 4.074877 0.0
74
+ C C30 1 0.37860985 0.69962352 0.51583605 1 0.283106 0.000612 3.811113 0.001 0.261962 -0.000243 4.087054 0.0 0.272879 -1.8e-05 4.10413 0.0 0.207978 0.25508 -0.000473 4.075036 0.0
75
+ C C31 1 0.42285255 0.30275431 0.61764370 1 0.323538 0.000961 3.768264 0.001 0.291397 0.000181 4.038282 0.0 0.306306 0.000214 4.052061 0.0 0.225186 0.281624 9.6e-05 4.028683 0.0
76
+ C C32 1 0.57714246 0.69725716 0.38235114 1 0.323471 0.000961 3.768342 0.001 0.291419 0.000181 4.03832 0.0 0.306332 0.000212 4.052097 0.0 0.225134 0.281636 9.6e-05 4.028741 0.0
77
+ C C33 1 0.25692321 0.27737179 0.68502869 1 -0.004316 -0.002653 3.804208 -0.002 0.012963 -0.00064 4.0417 -0.001 0.010663 -0.000309 4.063997 0.0 -0.007283 0.014221 -0.000833 4.026799 -0.001
78
+ C C34 1 0.74307261 0.72263567 0.31496938 1 -0.004206 -0.002661 3.804203 -0.003 0.0129 -0.000636 4.041886 -0.001 0.010594 -0.000309 4.064194 0.0 -0.007311 0.014161 -0.000832 4.026987 -0.001
79
+ C C35 1 0.10589947 0.14603357 0.63644129 1 -0.085017 0.001926 3.724964 0.001 -0.108548 0.000337 3.974818 0.0 -0.110689 0.000318 3.996087 0.0 -0.085123 -0.106964 0.000206 3.960169 0.0
80
+ C C36 1 0.89408957 0.85396773 0.36355191 1 -0.085019 0.001944 3.724811 0.001 -0.108501 0.000332 3.974752 0.0 -0.110634 0.000317 3.996014 0.0 -0.085064 -0.106916 0.000206 3.960107 0.0
81
+ C C37 1 0.94610351 0.11722959 0.69884967 1 -0.074378 -0.001546 3.743193 -0.001 -0.097483 -0.000362 3.994221 0.0 -0.097599 -0.000122 4.013367 0.0 -0.087407 -0.097232 -0.000648 3.981257 0.0
82
+ C C38 1 0.05389291 0.88276572 0.30113678 1 -0.07438 -0.001558 3.742995 -0.001 -0.097433 -0.00036 3.993974 0.0 -0.097545 -0.00012 4.013107 0.0 -0.087412 -0.097192 -0.000647 3.981029 0.0
83
+ C C39 1 0.93359083 0.22198276 0.81058949 1 -0.052291 -0.009715 3.748952 -0.01 -0.032176 -0.005043 3.982938 -0.006 -0.037918 -0.003445 4.003203 -0.004 -0.018123 -0.028415 -0.006402 3.969231 -0.007
84
+ C C40 1 0.06640402 0.77801094 0.18940310 1 -0.052363 -0.009705 3.749225 -0.01 -0.03224 -0.005043 3.98324 -0.006 -0.03798 -0.003449 4.003486 -0.004 -0.018129 -0.028483 -0.006404 3.969528 -0.007
85
+ C C41 1 0.08443621 0.35304609 0.85943455 1 -0.080027 -0.001302 3.736537 -0.001 -0.102425 -0.001045 3.985955 -0.001 -0.104639 -0.000616 4.007691 -0.001 -0.087697 -0.101277 -0.001295 3.971841 -0.001
86
+ C C42 1 0.91556554 0.64694616 0.14056198 1 -0.080046 -0.001313 3.736741 -0.001 -0.102434 -0.001045 3.986126 -0.001 -0.104646 -0.000614 4.007856 -0.001 -0.087725 -0.101281 -0.001294 3.972008 -0.001
87
+ C C43 1 0.24583968 0.37990755 0.79832677 1 -0.075586 -0.000601 3.720407 -0.001 -0.10296 -0.000163 3.977016 0.0 -0.104898 2.5e-05 3.999012 0.0 -0.082786 -0.1019 -0.000396 3.962973 -0.001
88
+ C C44 1 0.75415485 0.62009225 0.20167118 1 -0.075532 -0.000589 3.720244 -0.001 -0.102834 -0.000164 3.976878 0.0 -0.104771 2.3e-05 3.998876 0.0 -0.082725 -0.101773 -0.000397 3.96283 -0.001
89
+ C C45 1 0.76112199 0.19807824 0.87880528 1 0.63078 0.0067 3.903472 0.007 0.583869 0.001656 4.212166 0.003 0.621466 0.002203 4.203843 0.003 0.204312 0.559064 0.001052 4.21522 0.003
90
+ C C46 1 0.23887423 0.80190634 0.12119086 1 0.630866 0.006696 3.903281 0.007 0.583841 0.001654 4.21214 0.003 0.621441 0.002199 4.20381 0.003 0.204233 0.559048 0.001048 4.215192 0.003
91
+ N N47 1 0.67535475 0.12081841 0.15726849 1 -0.300404 -0.075493 3.316397 -0.096 -0.248154 -0.055367 3.613195 -0.075 -0.280412 -0.045819 3.636237 -0.067 -0.337929 -0.22834 -0.060537 3.59871 -0.078
92
+ N N48 1 0.32464651 0.87917847 0.84273688 1 -0.300353 -0.075485 3.316578 -0.096 -0.248098 -0.055368 3.613349 -0.075 -0.280355 -0.045819 3.636395 -0.067 -0.337891 -0.22829 -0.060541 3.598858 -0.078
93
+ N N49 1 0.43499749 0.24350492 0.49807823 1 -0.458495 -0.000926 2.890396 -0.001 -0.432118 -0.000242 3.161614 0.0 -0.44715 -0.0002 3.172468 0.0 -0.332949 -0.422529 -0.00028 3.15434 0.0
94
+ N N50 1 0.56499671 0.75650112 0.50192233 1 -0.458554 -0.000923 2.890615 -0.001 -0.432181 -0.000242 3.161805 0.0 -0.447212 -0.000199 3.172656 0.0 -0.332997 -0.422598 -0.00028 3.154553 0.0
95
+ N N51 1 0.59521181 0.39343407 0.67054695 1 -0.229592 -0.000994 3.446958 -0.001 -0.170589 -0.000261 3.687373 0.0 -0.185973 -0.000226 3.704635 0.0 -0.267953 -0.160482 -0.000304 3.675369 0.0
96
+ N N52 1 0.40478140 0.60657451 0.32945386 1 -0.229823 -0.000997 3.446906 -0.001 -0.170831 -0.000259 3.687307 0.0 -0.186214 -0.000225 3.704565 0.0 -0.268025 -0.160726 -0.000304 3.675306 0.0
97
+ N N53 1 0.72396063 0.39159977 0.58769762 1 -0.252056 -0.002755 2.88264 -0.003 -0.238999 -0.00056 3.157166 -0.001 -0.248336 -0.000527 3.17544 -0.001 -0.214078 -0.232434 -0.000605 3.14446 -0.001
98
+ N N54 1 0.27604050 0.60840472 0.41230870 1 -0.251929 -0.002746 2.882537 -0.003 -0.238855 -0.000562 3.157047 -0.001 -0.248194 -0.000524 3.175322 -0.001 -0.213969 -0.232291 -0.000605 3.14434 -0.001
99
+ O O55 1 0.70877201 0.04299665 0.89769411 1 -0.603739 -0.095175 2.083816 -0.128 -0.571597 -0.061853 2.371343 -0.092 -0.615982 -0.047673 2.361185 -0.076 -0.328526 -0.542253 -0.07044 2.378072 -0.099
100
+ O O56 1 0.29125634 0.95697624 0.10230898 1 -0.603761 -0.095157 2.083934 -0.128 -0.57151 -0.061844 2.37145 -0.092 -0.615905 -0.047664 2.361313 -0.076 -0.328496 -0.542146 -0.070432 2.378114 -0.099
101
+ O O57 1 0.68157301 0.32269722 0.91497196 1 -0.605496 0.001172 1.913284 -0.001 -0.572117 0.000841 2.144049 -0.001 -0.596655 0.001821 2.13471 0.0 -0.315861 -0.555224 -3.1e-05 2.14884 -0.002
102
+ O O58 1 0.31841420 0.67727586 0.08502310 1 -0.605568 0.001171 1.913021 -0.001 -0.572167 0.00084 2.143857 -0.001 -0.596704 0.001819 2.134513 0.0 -0.315804 -0.555274 -3.3e-05 2.148636 -0.002
qmof_database/relaxed_structures/qmof-83d54f4.cif ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NaH9C2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.94683289
5
+ _cell_length_b 7.94683409
6
+ _cell_length_c 10.18875284
7
+ _cell_angle_alpha 74.54839266
8
+ _cell_angle_beta 74.54832643
9
+ _cell_angle_gamma 81.64963195
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NaH9C2O5
12
+ _chemical_formula_sum 'Na4 H36 C8 O20'
13
+ _cell_volume 595.85690673
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
+ Na Na0 1 0.51306161 0.65530904 0.58108142 1 0 0.893747 0 0.389075 0 0 0.851572 0 0.541048 0 0 0.860835 0 0.519798 0 0 0.657152 0.844822 0 0.556277 0
49
+ Na Na1 1 0.34469005 0.48693828 0.91891868 1 0 0.893743 0 0.389074 0 0 0.851569 0 0.541049 0 0 0.860833 0 0.519801 0 0 0.657154 0.844824 0 0.55628 0
50
+ Na Na2 1 0.48693767 0.34468938 0.41891856 1 0 0.89375 0 0.389072 0 0 0.851567 0 0.541058 0 0 0.860831 0 0.519804 0 0 0.657141 0.844811 0 0.556284 0
51
+ Na Na3 1 0.65530902 0.51306276 0.08108177 1 0 0.893735 0 0.389088 0 0 0.851564 0 0.541057 0 0 0.860836 0 0.519797 0 0 0.657153 0.844815 0 0.556287 0
52
+ H H4 1 0.86249987 0.90513969 0.36840822 1 0 0.133516 0 0.960695 0 0 0.149636 0 1.024865 0 0 0.152919 0 1.022978 0 0 0.097811 0.147126 0 1.026509 0
53
+ H H5 1 0.09486053 0.13750072 0.13159176 1 0 0.133527 0 0.960698 0 0 0.149647 0 1.024867 0 0 0.15293 0 1.022982 0 0 0.097818 0.147139 0 1.026512 0
54
+ H H6 1 0.13749931 0.09486004 0.63159346 1 0 0.133541 0 0.960731 0 0 0.149652 0 1.024904 0 0 0.152935 0 1.023016 0 0 0.097811 0.147139 0 1.02655 0
55
+ H H7 1 0.90513985 0.86250032 0.86840841 1 0 0.133508 0 0.960709 0 0 0.149631 0 1.024872 0 0 0.152913 0 1.022985 0 0 0.097807 0.147121 0 1.026519 0
56
+ H H8 1 0.01038267 0.71290294 0.37934559 1 0 0.141893 0 0.943585 0 0 0.162012 0 1.002203 0 0 0.165096 0 1.000429 0 0 0.105444 0.159755 0 1.003599 0
57
+ H H9 1 0.28709809 0.98961712 0.12065467 1 0 0.141898 0 0.94356 0 0 0.162002 0 1.002192 0 0 0.165097 0 1.000405 0 0 0.105446 0.159747 0 1.003585 0
58
+ H H10 1 0.98961781 0.28709679 0.62065484 1 0 0.141884 0 0.943549 0 0 0.162001 0 1.002167 0 0 0.165086 0 1.00039 0 0 0.10543 0.159743 0 1.003557 0
59
+ H H11 1 0.71290381 0.01038131 0.87934574 1 0 0.141895 0 0.94359 0 0 0.162004 0 1.002216 0 0 0.165088 0 1.000442 0 0 0.105445 0.159748 0 1.003609 0
60
+ H H12 1 0.07442129 0.90517284 0.40074070 1 0 0.136134 0 0.957987 0 0 0.157789 0 1.014556 0 0 0.159454 0 1.015347 0 0 0.10007 0.156547 0 1.014033 0
61
+ H H13 1 0.09482653 0.92557986 0.09925870 1 0 0.136136 0 0.958004 0 0 0.157791 0 1.014571 0 0 0.159456 0 1.015364 0 0 0.100064 0.156549 0 1.014051 0
62
+ H H14 1 0.92557800 0.09482558 0.59926026 1 0 0.136123 0 0.957987 0 0 0.157765 0 1.014577 0 0 0.159433 0 1.015365 0 0 0.100058 0.156521 0 1.014057 0
63
+ H H15 1 0.90517383 0.07442117 0.90073952 1 0 0.136137 0 0.957977 0 0 0.157791 0 1.014547 0 0 0.159456 0 1.015338 0 0 0.10007 0.156551 0 1.014023 0
64
+ H H16 1 0.36418494 0.96720273 0.39342169 1 0 0.414371 0 0.889763 0 0 0.384532 0 0.952673 0 0 0.39453 0 0.937904 0 0 0.290768 0.377457 0 0.963125 0
65
+ H H17 1 0.03279533 0.63581543 0.10657805 1 0 0.41435 0 0.889797 0 0 0.384504 0 0.95272 0 0 0.394501 0 0.937953 0 0 0.290758 0.377429 0 0.963176 0
66
+ H H18 1 0.63581543 0.03279831 0.60657750 1 0 0.414372 0 0.889773 0 0 0.384531 0 0.952685 0 0 0.394528 0 0.937918 0 0 0.290767 0.377456 0 0.963139 0
67
+ H H19 1 0.96720385 0.36418430 0.89342266 1 0 0.41436 0 0.889781 0 0 0.384518 0 0.952696 0 0 0.394517 0 0.937927 0 0 0.290766 0.377446 0 0.963146 0
68
+ H H20 1 0.53643623 0.89834460 0.30195565 1 0 0.411978 0 0.89913 0 0 0.378486 0 0.967602 0 0 0.389846 0 0.950944 0 0 0.288694 0.370417 0 0.979443 0
69
+ H H21 1 0.10165533 0.46356528 0.19804335 1 0 0.411977 0 0.89913 0 0 0.378489 0 0.967595 0 0 0.38985 0 0.950936 0 0 0.288685 0.370422 0 0.979436 0
70
+ H H22 1 0.46356425 0.10165512 0.69804380 1 0 0.411989 0 0.899116 0 0 0.378493 0 0.967595 0 0 0.389854 0 0.950934 0 0 0.288692 0.370424 0 0.979436 0
71
+ H H23 1 0.89834504 0.53643577 0.80195682 1 0 0.411985 0 0.899121 0 0 0.378493 0 0.967594 0 0 0.389854 0 0.950933 0 0 0.288686 0.370424 0 0.979436 0
72
+ H H24 1 0.73977279 0.62132434 0.31033836 1 0 0.415845 0 0.889873 0 0 0.385968 0 0.953136 0 0 0.396803 0 0.937243 0 0 0.290342 0.37826 0 0.964418 0
73
+ H H25 1 0.37867494 0.26022792 0.18966173 1 0 0.415827 0 0.889896 0 0 0.385957 0 0.953147 0 0 0.396791 0 0.937255 0 0 0.290336 0.37825 0 0.964427 0
74
+ H H26 1 0.26022768 0.37867538 0.68966109 1 0 0.415866 0 0.889847 0 0 0.385934 0 0.953186 0 0 0.396783 0 0.937292 0 0 0.29031 0.378225 0 0.964469 0
75
+ H H27 1 0.62132543 0.73977312 0.81033844 1 0 0.415818 0 0.889908 0 0 0.385949 0 0.953157 0 0 0.396783 0 0.937264 0 0 0.290335 0.378243 0 0.964435 0
76
+ H H28 1 0.81509474 0.45738925 0.40673406 1 0 0.416292 0 0.886556 0 0 0.38969 0 0.942934 0 0 0.399735 0 0.928287 0 0 0.293699 0.382578 0 0.9533 0
77
+ H H29 1 0.54261027 0.18490584 0.09326591 1 0 0.416295 0 0.886552 0 0 0.389691 0 0.942934 0 0 0.399737 0 0.928284 0 0 0.293702 0.382582 0 0.953294 0
78
+ H H30 1 0.18490574 0.54261049 0.59326636 1 0 0.416302 0 0.886544 0 0 0.389694 0 0.942932 0 0 0.39974 0 0.928282 0 0 0.293698 0.382583 0 0.953296 0
79
+ H H31 1 0.45739011 0.81509521 0.90673524 1 0 0.416286 0 0.886564 0 0 0.389684 0 0.942941 0 0 0.399731 0 0.928291 0 0 0.293698 0.382573 0 0.953308 0
80
+ H H32 1 0.61278710 0.30029332 0.70572839 1 0 0.42075 0 0.879641 0 0 0.394112 0 0.93743 0 0 0.403915 0 0.922947 0 0 0.290749 0.387138 0 0.947728 0
81
+ H H33 1 0.69970708 0.38721362 0.79427204 1 0 0.420749 0 0.879642 0 0 0.394113 0 0.937426 0 0 0.403917 0 0.922942 0 0 0.290749 0.387139 0 0.947724 0
82
+ H H34 1 0.38721337 0.69970641 0.29427105 1 0 0.42077 0 0.879612 0 0 0.394131 0 0.937402 0 0 0.403933 0 0.92292 0 0 0.290765 0.38716 0 0.947695 0
83
+ H H35 1 0.30029330 0.61278743 0.20572911 1 0 0.420777 0 0.879597 0 0 0.394143 0 0.937379 0 0 0.403945 0 0.922897 0 0 0.290767 0.387166 0 0.947682 0
84
+ H H36 1 0.25686124 0.84411379 0.78443856 1 0 0.423783 0 0.880051 0 0 0.393506 0 0.943093 0 0 0.402971 0 0.929176 0 0 0.294884 0.386813 0 0.952952 0
85
+ H H37 1 0.15588645 0.74313958 0.71556030 1 0 0.423797 0 0.880027 0 0 0.393523 0 0.943065 0 0 0.402987 0 0.929147 0 0 0.294893 0.38683 0 0.952924 0
86
+ H H38 1 0.74313782 0.15588724 0.21556091 1 0 0.42381 0 0.880015 0 0 0.393532 0 0.943059 0 0 0.402996 0 0.929143 0 0 0.294896 0.386839 0 0.952916 0
87
+ H H39 1 0.84411403 0.25686015 0.28444012 1 0 0.42379 0 0.880037 0 0 0.393515 0 0.943076 0 0 0.402979 0 0.929161 0 0 0.294883 0.386817 0 0.952943 0
88
+ C C40 1 0.88762678 0.77006511 0.57783578 1 0 0.771111 0 3.827834 0 0 0.719285 0 4.135931 0 0 0.752286 0 4.128167 0 0 0.222863 0.696823 0 4.140435 0
89
+ C C41 1 0.22993539 0.11237448 0.92216362 1 0 0.771138 0 3.827808 0 0 0.719309 0 4.1359 0 0 0.752311 0 4.128134 0 0 0.222894 0.696845 0 4.140407 0
90
+ C C42 1 0.11237500 0.22993462 0.42216339 1 0 0.771097 0 3.827866 0 0 0.719284 0 4.135942 0 0 0.752284 0 4.128181 0 0 0.22291 0.696825 0 4.140441 0
91
+ C C43 1 0.77006368 0.88762656 0.07783585 1 0 0.771088 0 3.827801 0 0 0.719256 0 4.135903 0 0 0.752257 0 4.128141 0 0 0.222863 0.696795 0 4.140405 0
92
+ C C44 1 0.96156976 0.82891907 0.42173849 1 0 -0.467672 0 3.652956 0 0 -0.543301 0 3.886214 0 0 -0.551046 0 3.889255 0 0 -0.245837 -0.537672 0 3.884053 0
93
+ C C45 1 0.17108139 0.03843004 0.07826154 1 0 -0.467716 0 3.652946 0 0 -0.543329 0 3.886214 0 0 -0.551085 0 3.889245 0 0 -0.245854 -0.5377 0 3.884055 0
94
+ C C46 1 0.03843083 0.17107935 0.57826219 1 0 -0.467706 0 3.652965 0 0 -0.543339 0 3.886256 0 0 -0.551088 0 3.889293 0 0 -0.245858 -0.537708 0 3.884088 0
95
+ C C47 1 0.82892039 0.96156969 0.92173763 1 0 -0.46768 0 3.65297 0 0 -0.543307 0 3.886243 0 0 -0.551053 0 3.889285 0 0 -0.245851 -0.537681 0 3.88408 0
96
+ O O48 1 0.72709723 0.81024686 0.62982650 1 0 -0.709676 0 1.987369 0 0 -0.643384 0 2.213174 0 0 -0.668107 0 2.20035 0 0 -0.352155 -0.626077 0 2.221741 0
97
+ O O49 1 0.18975283 0.27290372 0.87017420 1 0 -0.70968 0 1.987342 0 0 -0.643374 0 2.213166 0 0 -0.668097 0 2.200351 0 0 -0.352169 -0.626068 0 2.221734 0
98
+ O O50 1 0.27290347 0.18975025 0.37017444 1 0 -0.709662 0 1.987411 0 0 -0.643373 0 2.213217 0 0 -0.668095 0 2.200393 0 0 -0.352169 -0.62607 0 2.221784 0
99
+ O O51 1 0.81024766 0.72709602 0.12982720 1 0 -0.709652 0 1.987334 0 0 -0.643352 0 2.213144 0 0 -0.668076 0 2.200321 0 0 -0.352143 -0.626048 0 2.221712 0
100
+ O O52 1 0.99108168 0.67913351 0.65228444 1 0 -0.690925 0 2.017362 0 0 -0.610423 0 2.225967 0 0 -0.638348 0 2.215619 0 0 -0.312032 -0.590922 0 2.232826 0
101
+ O O53 1 0.32086687 0.00891894 0.84771504 1 0 -0.690927 0 2.017355 0 0 -0.610423 0 2.225959 0 0 -0.638349 0 2.215609 0 0 -0.312027 -0.590921 0 2.232821 0
102
+ O O54 1 0.00891749 0.32086622 0.34771626 1 0 -0.690897 0 2.01735 0 0 -0.610402 0 2.225948 0 0 -0.638326 0 2.215604 0 0 -0.312037 -0.590897 0 2.232801 0
103
+ O O55 1 0.67913350 0.99108210 0.15228415 1 0 -0.690901 0 2.017342 0 0 -0.610399 0 2.225952 0 0 -0.638323 0 2.215606 0 0 -0.31203 -0.590893 0 2.232807 0
104
+ O O56 1 0.43474489 0.85666039 0.38110873 1 0 -0.878443 0 1.800136 0 0 -0.82545 0 1.966891 0 0 -0.843762 0 1.934184 0 0 -0.635579 -0.812472 0 1.989959 0
105
+ O O57 1 0.14333892 0.56525544 0.11889166 1 0 -0.878429 0 1.800157 0 0 -0.825434 0 1.966909 0 0 -0.843745 0 1.934203 0 0 -0.635558 -0.812452 0 1.989981 0
106
+ O O58 1 0.56525690 0.14333935 0.61889142 1 0 -0.878447 0 1.800136 0 0 -0.825444 0 1.966888 0 0 -0.843754 0 1.934178 0 0 -0.635575 -0.812463 0 1.989957 0
107
+ O O59 1 0.85666026 0.43474429 0.88110905 1 0 -0.878447 0 1.800148 0 0 -0.825453 0 1.966898 0 0 -0.843767 0 1.934188 0 0 -0.635575 -0.812475 0 1.989966 0
108
+ O O60 1 0.71065269 0.54153492 0.40529194 1 0 -0.909626 0 1.793352 0 0 -0.864631 0 1.970318 0 0 -0.881883 0 1.938271 0 0 -0.697695 -0.852341 0 1.992908 0
109
+ O O61 1 0.45846341 0.28934805 0.09470931 1 0 -0.909595 0 1.793368 0 0 -0.864606 0 1.970326 0 0 -0.88186 0 1.938279 0 0 -0.697685 -0.852321 0 1.992913 0
110
+ O O62 1 0.28934791 0.45846351 0.59470972 1 0 -0.909643 0 1.793323 0 0 -0.864597 0 1.970362 0 0 -0.881875 0 1.938255 0 0 -0.697662 -0.852308 0 1.992952 0
111
+ O O63 1 0.54153565 0.71065299 0.90529016 1 0 -0.909582 0 1.793379 0 0 -0.864598 0 1.97035 0 0 -0.881853 0 1.938302 0 0 -0.697688 -0.852311 0 1.99294 0
112
+ O O64 1 0.60045929 0.39954111 0.74999978 1 0 -0.918243 0 1.780522 0 0 -0.87467 0 1.948983 0 0 -0.891002 0 1.917947 0 0 -0.682796 -0.863195 0 1.970946 0
113
+ O O65 1 0.39953988 0.60045861 0.24999994 1 0 -0.91828 0 1.780486 0 0 -0.874709 0 1.948953 0 0 -0.891042 0 1.917918 0 0 -0.68282 -0.863231 0 1.970913 0
114
+ O O66 1 0.26152943 0.73847025 0.75000008 1 0 -0.92795 0 1.795904 0 0 -0.884152 0 1.975953 0 0 -0.899506 0 1.943148 0 0 -0.695567 -0.873339 0 1.998985 0
115
+ O O67 1 0.73847094 0.26153079 0.25000009 1 0 -0.927961 0 1.795877 0 0 -0.884163 0 1.975927 0 0 -0.89952 0 1.94313 0 0 -0.695563 -0.873349 0 1.998963 0
qmof_database/relaxed_structures/qmof-83f42ba.cif ADDED
@@ -0,0 +1,193 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH26C34(NO5)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.73103577
5
+ _cell_length_b 10.06992906
6
+ _cell_length_c 18.34864619
7
+ _cell_angle_alpha 88.02964806
8
+ _cell_angle_beta 80.93413972
9
+ _cell_angle_gamma 88.96614609
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH26C34(NO5)2
12
+ _chemical_formula_sum 'Cd2 H52 C68 N4 O20'
13
+ _cell_volume 1409.66622201
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 0.70437299 0.49290606 0.61074129 1 0 1.188456 0 1.616692 0 0 1.007623 0 2.056102 0 0 1.065711 0 1.999548 0 0 0.76092 0.965903 0 2.094903 0
49
+ Cd Cd1 1 0.29563529 0.50709173 0.38925511 1 0 1.188449 0 1.616718 0 0 1.007659 0 2.056116 0 0 1.065744 0 1.999564 0 0 0.760934 0.965941 0 2.094913 0
50
+ H H2 1 0.72245850 0.91147037 0.98611389 1 0 0.396595 0 0.899637 0 0 0.365768 0 0.978156 0 0 0.379032 0 0.959457 0 0 0.299875 0.356484 0 0.988121 0
51
+ H H3 1 0.27754090 0.08852136 0.01388598 1 0 0.396581 0 0.89963 0 0 0.365735 0 0.978196 0 0 0.379 0 0.959502 0 0 0.299836 0.356451 0 0.988158 0
52
+ H H4 1 0.18376504 0.88701804 0.98569425 1 0 0.395096 0 0.904504 0 0 0.364004 0 0.982363 0 0 0.377219 0 0.963762 0 0 0.299773 0.354803 0 0.992996 0
53
+ H H5 1 0.81623682 0.11297869 0.01430590 1 0 0.395083 0 0.904559 0 0 0.363978 0 0.982413 0 0 0.377193 0 0.963814 0 0 0.29976 0.354777 0 0.993064 0
54
+ H H6 1 0.32270040 0.46692238 0.64413754 1 0 0.396418 0 0.897451 0 0 0.362516 0 0.977483 0 0 0.373408 0 0.961421 0 0 0.291082 0.354803 0 0.98887 0
55
+ H H7 1 0.67730385 0.53307934 0.35586071 1 0 0.396443 0 0.897545 0 0 0.36254 0 0.977479 0 0 0.373434 0 0.961415 0 0 0.291077 0.354825 0 0.98887 0
56
+ H H8 1 0.38525927 0.39200420 0.56770862 1 0 0.437754 0 0.865051 0 0 0.406017 0 0.928979 0 0 0.417947 0 0.911647 0 0 0.287804 0.397578 0 0.941234 0
57
+ H H9 1 0.61474255 0.60799352 0.43229151 1 0 0.437845 0 0.864923 0 0 0.406086 0 0.928894 0 0 0.418018 0 0.911559 0 0 0.28781 0.397646 0 0.94115 0
58
+ H H10 1 0.05720410 0.52567900 0.64760742 1 0 0.389177 0 0.92024 0 0 0.352873 0 0.997617 0 0 0.364135 0 0.981109 0 0 0.285665 0.3449 0 1.009324 0
59
+ H H11 1 0.94279886 0.47432370 0.35239254 1 0 0.389175 0 0.920215 0 0 0.352877 0 0.997601 0 0 0.364138 0 0.981094 0 0 0.285665 0.344904 0 1.009306 0
60
+ H H12 1 0.05602654 0.60103944 0.56805123 1 0 0.4368 0 0.86623 0 0 0.404927 0 0.930195 0 0 0.416836 0 0.912955 0 0 0.286952 0.39652 0 0.942363 0
61
+ H H13 1 0.94398311 0.39895737 0.43194618 1 0 0.436815 0 0.866196 0 0 0.404956 0 0.930149 0 0 0.416864 0 0.912911 0 0 0.286967 0.39655 0 0.942317 0
62
+ H H14 1 0.93432368 0.18648414 0.41879958 1 0 0.099322 0 0.978242 0 0 0.107406 0 1.047276 0 0 0.110958 0 1.04483 0 0 0.104087 0.104554 0 1.049613 0
63
+ H H15 1 0.06567956 0.81351061 0.58120051 1 0 0.099232 0 0.978306 0 0 0.107341 0 1.047329 0 0 0.11089 0 1.044889 0 0 0.104029 0.104489 0 1.049664 0
64
+ H H16 1 0.63020591 0.82247548 0.41997451 1 0 0.100689 0 0.974858 0 0 0.109304 0 1.042859 0 0 0.112737 0 1.040624 0 0 0.105361 0.106528 0 1.04509 0
65
+ H H17 1 0.36978510 0.17753106 0.58002568 1 0 0.100799 0 0.974911 0 0 0.109365 0 1.042958 0 0 0.112798 0 1.040727 0 0 0.105379 0.106588 0 1.045192 0
66
+ H H18 1 0.74321697 0.81921315 0.80534029 1 0 0.087998 0 0.969332 0 0 0.095468 0 1.038662 0 0 0.097969 0 1.03771 0 0 0.099769 0.093451 0 1.039819 0
67
+ H H19 1 0.25677191 0.18078145 0.19466247 1 0 0.088069 0 0.969186 0 0 0.095519 0 1.038511 0 0 0.098015 0 1.037573 0 0 0.099812 0.093507 0 1.039668 0
68
+ H H20 1 0.79789572 0.82911474 0.66889335 1 0 0.114523 0 0.983258 0 0 0.120953 0 1.048284 0 0 0.124625 0 1.04669 0 0 0.10254 0.118251 0 1.04967 0
69
+ H H21 1 0.20210742 0.17088398 0.33110830 1 0 0.114512 0 0.983244 0 0 0.120947 0 1.048273 0 0 0.124619 0 1.046678 0 0 0.102522 0.118248 0 1.049651 0
70
+ H H22 1 0.08239532 0.19269642 0.67192751 1 0 0.099936 0 0.937764 0 0 0.110704 0 0.99771 0 0 0.113543 0 0.99625 0 0 0.104435 0.108568 0 0.999046 0
71
+ H H23 1 0.91760631 0.80730427 0.32806931 1 0 0.099941 0 0.937817 0 0 0.110716 0 0.997749 0 0 0.113563 0 0.996264 0 0 0.104458 0.108581 0 0.999082 0
72
+ H H24 1 0.02521072 0.18183741 0.80879771 1 0 0.084863 0 0.993525 0 0 0.090853 0 1.065463 0 0 0.093226 0 1.065252 0 0 0.096859 0.08901 0 1.066182 0
73
+ H H25 1 0.97478714 0.81815927 0.19120055 1 0 0.084922 0 0.993472 0 0 0.09089 0 1.065432 0 0 0.093285 0 1.065175 0 0 0.096878 0.089035 0 1.066155 0
74
+ H H26 1 0.21006317 0.78936168 0.80671046 1 0 0.083937 0 0.991727 0 0 0.090638 0 1.063279 0 0 0.093005 0 1.063084 0 0 0.096071 0.088747 0 1.064111 0
75
+ H H27 1 0.78993604 0.21063800 0.19329255 1 0 0.083937 0 0.991662 0 0 0.090612 0 1.063263 0 0 0.09298 0 1.063059 0 0 0.096053 0.088722 0 1.064094 0
76
+ H H28 1 0.27889809 0.78706140 0.67052190 1 0 0.099247 0 0.940121 0 0 0.109385 0 1.000902 0 0 0.112341 0 0.999251 0 0 0.103699 0.107183 0 1.002343 0
77
+ H H29 1 0.72109995 0.21293430 0.32948126 1 0 0.099227 0 0.940214 0 0 0.10941 0 1.000946 0 0 0.112366 0 0.999296 0 0 0.10371 0.107208 0 1.002386 0
78
+ H H30 1 0.56195145 0.15211797 0.67011180 1 0 0.114789 0 0.98337 0 0 0.121673 0 1.047684 0 0 0.125369 0 1.046047 0 0 0.102898 0.11896 0 1.04908 0
79
+ H H31 1 0.43804253 0.84787668 0.32988569 1 0 0.114775 0 0.983407 0 0 0.121668 0 1.047716 0 0 0.125363 0 1.04608 0 0 0.102893 0.118956 0 1.049111 0
80
+ H H32 1 0.48893782 0.15427056 0.80668767 1 0 0.085306 0 0.975027 0 0 0.093163 0 1.044741 0 0 0.095861 0 1.043686 0 0 0.098658 0.090951 0 1.046139 0
81
+ H H33 1 0.51105854 0.84573206 0.19331112 1 0 0.085351 0 0.975049 0 0 0.093154 0 1.044809 0 0 0.095852 0 1.043754 0 0 0.098659 0.090944 0 1.046206 0
82
+ H H34 1 0.75976007 0.29706476 0.74625545 1 0 0.089936 0 0.972784 0 0 0.099319 0 1.035017 0 0 0.101443 0 1.033696 0 0 0.116931 0.097594 0 1.036342 0
83
+ H H35 1 0.24023370 0.70293684 0.25374300 1 0 0.089969 0 0.972817 0 0 0.099328 0 1.035051 0 0 0.101449 0 1.033734 0 0 0.116933 0.0976 0 1.036375 0
84
+ H H36 1 0.70849282 0.27702192 0.88422197 1 0 0.112489 0 0.965426 0 0 0.119826 0 1.029615 0 0 0.123267 0 1.028463 0 0 0.104968 0.117296 0 1.030765 0
85
+ H H37 1 0.29150490 0.72297774 0.11577460 1 0 0.112459 0 0.965402 0 0 0.11984 0 1.029551 0 0 0.12328 0 1.028403 0 0 0.104977 0.117308 0 1.030702 0
86
+ H H38 1 0.47047112 0.67008433 0.88483128 1 0 0.108573 0 0.955626 0 0 0.117975 0 1.017205 0 0 0.121145 0 1.016112 0 0 0.10645 0.115537 0 1.018514 0
87
+ H H39 1 0.52953952 0.32992144 0.11516589 1 0 0.108558 0 0.955678 0 0 0.117963 0 1.017239 0 0 0.121142 0 1.01614 0 0 0.106444 0.115527 0 1.018547 0
88
+ H H40 1 0.53820898 0.67359351 0.74800379 1 0 0.091374 0 0.970983 0 0 0.1005 0 1.033875 0 0 0.102707 0 1.032467 0 0 0.117183 0.0987 0 1.03527 0
89
+ H H41 1 0.46180830 0.32641033 0.25199349 1 0 0.091206 0 0.971126 0 0 0.100465 0 1.03388 0 0 0.102674 0 1.032471 0 0 0.117184 0.09866 0 1.03529 0
90
+ H H42 1 0.60038461 0.36621660 0.00027703 1 0 0.098608 0 0.943464 0 0 0.112156 0 0.999479 0 0 0.114981 0 0.998214 0 0 0.107207 0.110153 0 1.00036 0
91
+ H H43 1 0.39961972 0.63378015 0.99971804 1 0 0.098614 0 0.943421 0 0 0.112161 0 0.999438 0 0 0.114984 0 0.998174 0 0 0.107218 0.11016 0 1.000317 0
92
+ H H44 1 0.29714879 0.31918360 0.74486963 1 0 0.076067 0 0.956297 0 0 0.085563 0 1.022266 0 0 0.087263 0 1.021374 0 0 0.113747 0.084242 0 1.02317 0
93
+ H H45 1 0.70284881 0.68082401 0.25513279 1 0 0.076037 0 0.956349 0 0 0.085489 0 1.022373 0 0 0.087188 0 1.021483 0 0 0.113695 0.084168 0 1.023278 0
94
+ H H46 1 0.24122364 0.29418171 0.88204513 1 0 0.114095 0 0.959147 0 0 0.12092 0 1.025199 0 0 0.124429 0 1.023785 0 0 0.106135 0.118408 0 1.026393 0
95
+ H H47 1 0.75877136 0.70582389 0.11795588 1 0 0.114166 0 0.959032 0 0 0.120955 0 1.025124 0 0 0.124468 0 1.023698 0 0 0.106143 0.118444 0 1.026317 0
96
+ H H48 1 0.92959175 0.65662022 0.88403638 1 0 0.108727 0 0.955431 0 0 0.117357 0 1.019251 0 0 0.1206 0 1.018042 0 0 0.106835 0.115024 0 1.020345 0
97
+ H H49 1 0.07039802 0.34338432 0.11596394 1 0 0.10873 0 0.955467 0 0 0.117365 0 1.01927 0 0 0.120611 0 1.018056 0 0 0.10681 0.115033 0 1.020366 0
98
+ H H50 1 0.99356607 0.66196948 0.74776861 1 0 0.074895 0 0.956583 0 0 0.084507 0 1.022586 0 0 0.086037 0 1.021985 0 0 0.113118 0.083306 0 1.023276 0
99
+ H H51 1 0.00642632 0.33803410 0.25223044 1 0 0.074943 0 0.956449 0 0 0.084527 0 1.022472 0 0 0.086058 0 1.021868 0 0 0.11311 0.083325 0 1.023168 0
100
+ H H52 1 0.10464542 0.36802856 0.99851663 1 0 0.099604 0 0.940165 0 0 0.112868 0 0.996137 0 0 0.115656 0 0.99495 0 0 0.107219 0.110949 0 0.996863 0
101
+ H H53 1 0.89535106 0.63197407 0.00148651 1 0 0.099603 0 0.940132 0 0 0.112883 0 0.996086 0 0 0.11567 0 0.994902 0 0 0.107236 0.110965 0 0.996817 0
102
+ C C54 1 0.84956849 0.25124363 0.55683191 1 0 0.646666 0 3.89646 0 0 0.594252 0 4.187774 0 0 0.628798 0 4.181354 0 0 0.204404 0.571017 0 4.190927 0
103
+ C C55 1 0.15044004 0.74874919 0.44316730 1 0 0.646622 0 3.896724 0 0 0.594326 0 4.187866 0 0 0.628875 0 4.181442 0 0 0.204425 0.571091 0 4.191021 0
104
+ C C56 1 0.60020729 0.74150890 0.55833207 1 0 0.645882 0 3.895871 0 0 0.593736 0 4.186814 0 0 0.628234 0 4.18038 0 0 0.204779 0.570507 0 4.189976 0
105
+ C C57 1 0.39979564 0.25849479 0.44166842 1 0 0.645904 0 3.896073 0 0 0.593774 0 4.187014 0 0 0.628273 0 4.180579 0 0 0.20482 0.570545 0 4.190174 0
106
+ C C58 1 0.93214386 0.12122504 0.53075837 1 0 -0.07549 0 3.678089 0 0 -0.059746 0 3.917062 0 0 -0.06593 0 3.937562 0 0 -0.006851 -0.055764 0 3.903135 0
107
+ C C59 1 0.06786079 0.87876575 0.46924061 1 0 -0.075809 0 3.678404 0 0 -0.060086 0 3.917329 0 0 -0.066282 0 3.93784 0 0 -0.006972 -0.056104 0 3.903399 0
108
+ C C60 1 0.96536853 0.10388457 0.45449825 1 0 -0.101681 0 3.697899 0 0 -0.135293 0 3.952842 0 0 -0.137491 0 3.974085 0 0 -0.078392 -0.133577 0 3.938553 0
109
+ C C61 1 0.03463604 0.89610920 0.54550122 1 0 -0.101379 0 3.697797 0 0 -0.135006 0 3.952732 0 0 -0.1372 0 3.973977 0 0 -0.078274 -0.133291 0 3.938444 0
110
+ C C62 1 0.46732146 0.97686732 0.57842935 1 0 0.05123 0 3.700073 0 0 0.057523 0 3.937556 0 0 0.058328 0 3.960093 0 0 0.007626 0.056986 0 3.92229 0
111
+ C C63 1 0.53266323 0.02313319 0.42157196 1 0 0.051374 0 3.699915 0 0 0.057663 0 3.937446 0 0 0.058467 0 3.959984 0 0 0.007645 0.057127 0 3.922179 0
112
+ C C64 1 0.54096050 0.87491271 0.53133519 1 0 -0.075993 0 3.683487 0 0 -0.061311 0 3.923791 0 0 -0.067479 0 3.944278 0 0 -0.008057 -0.057278 0 3.909782 0
113
+ C C65 1 0.45903208 0.12508789 0.46866664 1 0 -0.075961 0 3.683551 0 0 -0.061269 0 3.923848 0 0 -0.067436 0 3.944336 0 0 -0.008069 -0.057239 0 3.909841 0
114
+ C C66 1 0.57057237 0.90114462 0.45508127 1 0 -0.100634 0 3.696113 0 0 -0.134444 0 3.950966 0 0 -0.136508 0 3.972239 0 0 -0.078499 -0.132865 0 3.936626 0
115
+ C C67 1 0.42941353 0.09885889 0.54491989 1 0 -0.100682 0 3.696245 0 0 -0.134481 0 3.951152 0 0 -0.136548 0 3.972424 0 0 -0.078472 -0.132902 0 3.936815 0
116
+ C C68 1 0.96831864 0.01392759 0.57839000 1 0 0.052152 0 3.699376 0 0 0.057337 0 3.937148 0 0 0.058236 0 3.959644 0 0 0.006687 0.056767 0 3.921896 0
117
+ C C69 1 0.03168076 0.98606514 0.42161095 1 0 0.052449 0 3.699482 0 0 0.057666 0 3.937176 0 0 0.05857 0 3.959673 0 0 0.006825 0.057103 0 3.921929 0
118
+ C C70 1 0.83767035 0.00287129 0.89699186 1 0 0.661884 0 3.79956 0 0 0.609612 0 4.099531 0 0 0.644522 0 4.089626 0 0 0.234814 0.585952 0 4.10562 0
119
+ C C71 1 0.16232902 0.99712541 0.10301337 1 0 0.661604 0 3.799876 0 0 0.609488 0 4.099618 0 0 0.644397 0 4.089713 0 0 0.234736 0.585828 0 4.105709 0
120
+ C C72 1 0.87898756 0.00098172 0.81593360 1 0 -0.105687 0 3.810178 0 0 -0.084426 0 4.048085 0 0 -0.095779 0 4.073631 0 0 -0.029031 -0.076931 0 4.030687 0
121
+ C C73 1 0.12101300 0.99901598 0.18406826 1 0 -0.105607 0 3.810486 0 0 -0.084334 0 4.048253 0 0 -0.095689 0 4.073802 0 0 -0.029002 -0.076838 0 4.030853 0
122
+ C C74 1 0.81954334 0.89985871 0.77601278 1 0 -0.05249 0 3.739405 0 0 -0.078065 0 3.992118 0 0 -0.076243 0 4.01289 0 0 -0.083734 -0.078967 0 3.978156 0
123
+ C C75 1 0.18044687 0.10013689 0.22399204 1 0 -0.052482 0 3.739414 0 0 -0.078037 0 3.992137 0 0 -0.076214 0 4.012903 0 0 -0.083694 -0.078945 0 3.978179 0
124
+ C C76 1 0.85140321 0.90549471 0.69926474 1 0 -0.115815 0 3.690128 0 0 -0.134165 0 3.93868 0 0 -0.139057 0 3.958764 0 0 -0.087032 -0.130918 0 3.925308 0
125
+ C C77 1 0.14859352 0.09450196 0.30073959 1 0 -0.115838 0 3.690277 0 0 -0.134206 0 3.938837 0 0 -0.139097 0 3.958919 0 0 -0.087049 -0.130952 0 3.925476 0
126
+ C C78 1 0.94131147 0.01282916 0.66039316 1 0 0.089016 0 3.717677 0 0 0.103577 0 3.948529 0 0 0.10594 0 3.969912 0 0 0.011677 0.102015 0 3.933961 0
127
+ C C79 1 0.05869054 0.98716458 0.33960867 1 0 0.089022 0 3.717801 0 0 0.103597 0 3.948628 0 0 0.105958 0 3.970012 0 0 0.011724 0.102009 0 3.934098 0
128
+ C C80 1 0.00721578 0.11106802 0.70085325 1 0 -0.084242 0 3.711228 0 0 -0.105772 0 3.964872 0 0 -0.108488 0 3.98341 0 0 -0.079889 -0.103887 0 3.952297 0
129
+ C C81 1 0.99278738 0.88892872 0.29914681 1 0 -0.084237 0 3.71133 0 0 -0.105786 0 3.964968 0 0 -0.1085 0 3.983516 0 0 -0.07991 -0.103891 0 3.952393 0
130
+ C C82 1 0.97580025 0.10534884 0.77738798 1 0 -0.067542 0 3.752745 0 0 -0.092961 0 4.005559 0 0 -0.09199 0 4.026865 0 0 -0.085721 -0.093458 0 3.991383 0
131
+ C C83 1 0.02419913 0.89464289 0.22261136 1 0 -0.067647 0 3.752662 0 0 -0.093071 0 4.005487 0 0 -0.0921 0 4.026778 0 0 -0.085809 -0.093554 0 3.991321 0
132
+ C C84 1 0.30139369 0.97723817 0.89643028 1 0 0.660188 0 3.801547 0 0 0.609898 0 4.098901 0 0 0.644608 0 4.089165 0 0 0.234782 0.586342 0 4.104928 0
133
+ C C85 1 0.69861713 0.02276461 0.10356966 1 0 0.660423 0 3.801067 0 0 0.610074 0 4.098471 0 0 0.644773 0 4.08874 0 0 0.234863 0.586531 0 4.104482 0
134
+ C C86 1 0.34611123 0.97169607 0.81553592 1 0 -0.103795 0 3.811322 0 0 -0.081791 0 4.046855 0 0 -0.09287 0 4.072383 0 0 -0.029212 -0.074477 0 4.029481 0
135
+ C C87 1 0.65388527 0.02830457 0.18446508 1 0 -0.103873 0 3.811425 0 0 -0.081808 0 4.046897 0 0 -0.092882 0 4.072423 0 0 -0.029216 -0.074498 0 4.02952 0
136
+ C C88 1 0.28837165 0.86791779 0.77645411 1 0 -0.065804 0 3.74654 0 0 -0.09249 0 4.000303 0 0 -0.091654 0 4.021699 0 0 -0.085695 -0.092939 0 3.986141 0
137
+ C C89 1 0.71162741 0.13208388 0.22354615 1 0 -0.065742 0 3.746496 0 0 -0.092439 0 4.000291 0 0 -0.091597 0 4.021678 0 0 -0.085696 -0.092888 0 3.986133 0
138
+ C C90 1 0.32698759 0.86711896 0.70000663 1 0 -0.084482 0 3.710343 0 0 -0.105082 0 3.964881 0 0 -0.107771 0 3.983353 0 0 -0.080878 -0.103212 0 3.952355 0
139
+ C C91 1 0.67301158 0.13287873 0.29999260 1 0 -0.084489 0 3.710524 0 0 -0.105112 0 3.965114 0 0 -0.107803 0 3.983588 0 0 -0.080871 -0.103243 0 3.952589 0
140
+ C C92 1 0.42635283 0.96921679 0.66033583 1 0 0.088732 0 3.71615 0 0 0.101461 0 3.948907 0 0 0.103818 0 3.970225 0 0 0.011187 0.099908 0 3.934351 0
141
+ C C93 1 0.57364228 0.03078383 0.33966254 1 0 0.088702 0 3.716152 0 0 0.101355 0 3.949034 0 0 0.103711 0 3.97035 0 0 0.011206 0.099801 0 3.934483 0
142
+ C C94 1 0.48174078 0.07363503 0.69979757 1 0 -0.116453 0 3.695267 0 0 -0.13436 0 3.944155 0 0 -0.139129 0 3.964304 0 0 -0.08795 -0.131172 0 3.930703 0
143
+ C C95 1 0.51825446 0.92636261 0.30020195 1 0 -0.116453 0 3.695414 0 0 -0.134327 0 3.944282 0 0 -0.139102 0 3.964448 0 0 -0.087958 -0.131139 0 3.930829 0
144
+ C C96 1 0.44264053 0.07469401 0.77629143 1 0 -0.054308 0 3.747749 0 0 -0.081338 0 3.999931 0 0 -0.080007 0 4.021019 0 0 -0.0844 -0.081926 0 3.985795 0
145
+ C C97 1 0.55735597 0.92530564 0.22370850 1 0 -0.054377 0 3.747986 0 0 -0.081378 0 4.000147 0 0 -0.080048 0 4.021236 0 0 -0.084419 -0.081967 0 3.98601 0
146
+ C C98 1 0.69667908 0.37702673 0.77960501 1 0 0.124638 0 3.711764 0 0 0.09466 0 3.962469 0 0 0.102025 0 3.9815 0 0 0.044507 0.089951 0 3.949803 0
147
+ C C99 1 0.30331736 0.62297391 0.22039436 1 0 0.124604 0 3.711839 0 0 0.094655 0 3.962562 0 0 0.102021 0 3.981594 0 0 0.044519 0.089949 0 3.949894 0
148
+ C C100 1 0.66618835 0.36625951 0.85622589 1 0 -0.165407 0 3.688494 0 0 -0.181831 0 3.936811 0 0 -0.190305 0 3.957508 0 0 -0.083058 -0.176273 0 3.923197 0
149
+ C C101 1 0.33380941 0.63374114 0.14377339 1 0 -0.16538 0 3.688425 0 0 -0.181837 0 3.936745 0 0 -0.190312 0 3.957439 0 0 -0.083065 -0.176279 0 3.923134 0
150
+ C C102 1 0.58206143 0.47097698 0.89717178 1 0 0.131104 0 3.819143 0 0 0.144867 0 4.050894 0 0 0.150241 0 4.073676 0 0 0.0063 0.141386 0 4.035069 0
151
+ C C103 1 0.41794014 0.52902670 0.10282717 1 0 0.131053 0 3.819023 0 0 0.144813 0 4.050793 0 0 0.150184 0 4.073572 0 0 0.006298 0.141334 0 4.034965 0
152
+ C C104 1 0.53562133 0.58449486 0.85721100 1 0 -0.163956 0 3.69463 0 0 -0.180485 0 3.94191 0 0 -0.188557 0 3.96328 0 0 -0.082914 -0.1752 0 3.927881 0
153
+ C C105 1 0.46439201 0.41550994 0.14278763 1 0 -0.16379 0 3.694473 0 0 -0.180319 0 3.941766 0 0 -0.188401 0 3.96315 0 0 -0.082794 -0.175036 0 3.927736 0
154
+ C C106 1 0.57248954 0.58759834 0.78072991 1 0 0.116968 0 3.719263 0 0 0.086448 0 3.972228 0 0 0.093323 0 3.991596 0 0 0.040787 0.082073 0 3.959331 0
155
+ C C107 1 0.42752630 0.41240847 0.21926686 1 0 0.117066 0 3.719091 0 0 0.086439 0 3.972107 0 0 0.093311 0 3.99148 0 0 0.040682 0.082064 0 3.959208 0
156
+ C C108 1 0.54655386 0.45647403 0.97720147 1 0 -0.095717 0 3.713687 0 0 -0.115562 0 3.96253 0 0 -0.118402 0 3.982675 0 0 -0.07778 -0.113437 0 3.94843 0
157
+ C C109 1 0.45344522 0.54352564 0.02279718 1 0 -0.095704 0 3.713588 0 0 -0.115554 0 3.962448 0 0 -0.11839 0 3.982591 0 0 -0.077803 -0.11343 0 3.948347 0
158
+ C C110 1 0.21506280 0.39128776 0.77795122 1 0 0.125612 0 3.73425 0 0 0.097423 0 3.985998 0 0 0.1037 0 4.005273 0 0 0.042554 0.093451 0 3.97298 0
159
+ C C111 1 0.78493346 0.60871984 0.22205021 1 0 0.125622 0 3.734134 0 0 0.097492 0 3.985815 0 0 0.103766 0 4.005095 0 0 0.042619 0.093521 0 3.972793 0
160
+ C C112 1 0.18432952 0.37828038 0.85461954 1 0 -0.165718 0 3.684893 0 0 -0.182598 0 3.933411 0 0 -0.190639 0 3.954417 0 0 -0.08174 -0.177177 0 3.919275 0
161
+ C C113 1 0.81567071 0.62172626 0.14538217 1 0 -0.165791 0 3.684723 0 0 -0.182628 0 3.933213 0 0 -0.19067 0 3.954222 0 0 -0.081756 -0.177207 0 3.919076 0
162
+ C C114 1 0.08006329 0.47347339 0.89622694 1 0 0.138145 0 3.792478 0 0 0.151234 0 4.025509 0 0 0.156449 0 4.048195 0 0 0.007882 0.147874 0 4.009793 0
163
+ C C115 1 0.91993693 0.52653326 0.10377422 1 0 0.138178 0 3.792547 0 0 0.151218 0 4.025629 0 0 0.156433 0 4.048317 0 0 0.007853 0.147859 0 4.009916 0
164
+ C C116 1 0.01209748 0.57877022 0.85631185 1 0 -0.162712 0 3.689615 0 0 -0.179486 0 3.936147 0 0 -0.187253 0 3.95782 0 0 -0.082007 -0.174277 0 3.92161 0
165
+ C C117 1 0.98789748 0.42123637 0.14368860 1 0 -0.162783 0 3.689685 0 0 -0.179542 0 3.936207 0 0 -0.187309 0 3.957874 0 0 -0.08197 -0.174337 0 3.921677 0
166
+ C C118 1 0.04815935 0.58284690 0.77972883 1 0 0.12018 0 3.738467 0 0 0.092415 0 3.990692 0 0 0.09829 0 4.010341 0 0 0.040638 0.088718 0 3.977408 0
167
+ C C119 1 0.95183175 0.41715766 0.22027194 1 0 0.120227 0 3.738286 0 0 0.092494 0 3.990475 0 0 0.098371 0 4.010119 0 0 0.040676 0.088795 0 3.977195 0
168
+ C C120 1 0.04698243 0.45767012 0.97648595 1 0 -0.092923 0 3.698293 0 0 -0.112015 0 3.947383 0 0 -0.11487 0 3.967664 0 0 -0.076133 -0.10991 0 3.93319 0
169
+ C C121 1 0.95301657 0.54233452 0.02351588 1 0 -0.092786 0 3.698287 0 0 -0.11189 0 3.947386 0 0 -0.114748 0 3.967675 0 0 -0.076071 -0.109788 0 3.933195 0
170
+ N N122 1 0.65083235 0.48557909 0.74209104 1 0 -0.334406 0 3.229256 0 0 -0.258081 0 3.491681 0 0 -0.278911 0 3.511773 0 0 -0.326376 -0.243975 0 3.477533 0
171
+ N N123 1 0.34917313 0.51442463 0.25790654 1 0 -0.334478 0 3.229085 0 0 -0.258164 0 3.491563 0 0 -0.278993 0 3.511652 0 0 -0.326415 -0.244057 0 3.477415 0
172
+ N N124 1 0.14808305 0.49121840 0.74003810 1 0 -0.352083 0 3.144756 0 0 -0.285098 0 3.387666 0 0 -0.300966 0 3.404165 0 0 -0.315833 -0.274501 0 3.376453 0
173
+ N N125 1 0.85190818 0.50878318 0.25996380 1 0 -0.352148 0 3.144715 0 0 -0.285178 0 3.3876 0 0 -0.301047 0 3.404099 0 0 -0.315871 -0.274578 0 3.376384 0
174
+ O O126 1 0.83431414 0.34640156 0.50993519 1 0 -0.650779 0 1.995358 0 0 -0.580377 0 2.222436 0 0 -0.609489 0 2.211215 0 0 -0.321511 -0.560054 0 2.229365 0
175
+ O O127 1 0.16569301 0.65359324 0.49006408 1 0 -0.650741 0 1.995508 0 0 -0.580355 0 2.222524 0 0 -0.609467 0 2.211301 0 0 -0.321527 -0.560033 0 2.229453 0
176
+ O O128 1 0.79226127 0.26431315 0.62496567 1 0 -0.63083 0 2.044462 0 0 -0.564369 0 2.283691 0 0 -0.593228 0 2.276857 0 0 -0.310027 -0.543687 0 2.287514 0
177
+ O O129 1 0.20774205 0.73567862 0.37503338 1 0 -0.630718 0 2.04454 0 0 -0.56439 0 2.283799 0 0 -0.593248 0 2.27696 0 0 -0.309999 -0.543707 0 2.287623 0
178
+ O O130 1 0.65491345 0.65198495 0.51171560 1 0 -0.653366 0 2.002509 0 0 -0.582106 0 2.230737 0 0 -0.611577 0 2.219546 0 0 -0.322684 -0.561514 0 2.237616 0
179
+ O O131 1 0.34508299 0.34801669 0.48828484 1 0 -0.653357 0 2.002591 0 0 -0.582108 0 2.230795 0 0 -0.611576 0 2.219601 0 0 -0.32271 -0.561516 0 2.237672 0
180
+ O O132 1 0.59938106 0.71978550 0.62685102 1 0 -0.629455 0 2.045163 0 0 -0.563581 0 2.282893 0 0 -0.592077 0 2.276101 0 0 -0.309806 -0.543148 0 2.286705 0
181
+ O O133 1 0.40061802 0.28021617 0.37314978 1 0 -0.629464 0 2.045275 0 0 -0.563642 0 2.283059 0 0 -0.592137 0 2.276266 0 0 -0.309832 -0.543207 0 2.286871 0
182
+ O O134 1 0.87539833 0.10054882 0.93196342 1 0 -0.578889 0 1.986385 0 0 -0.52706 0 2.201718 0 0 -0.548968 0 2.190288 0 0 -0.293942 -0.511975 0 2.208669 0
183
+ O O135 1 0.12459302 0.89945177 0.06804122 1 0 -0.578834 0 1.986415 0 0 -0.527059 0 2.201672 0 0 -0.548971 0 2.190242 0 0 -0.293924 -0.511975 0 2.208618 0
184
+ O O136 1 0.75627579 0.89698950 0.92989328 1 0 -0.546884 0 2.07944 0 0 -0.495239 0 2.29371 0 0 -0.516549 0 2.274613 0 0 -0.329609 -0.480495 0 2.304203 0
185
+ O O137 1 0.24373138 0.10300529 0.07010653 1 0 -0.546812 0 2.07942 0 0 -0.495223 0 2.293634 0 0 -0.516536 0 2.274548 0 0 -0.329598 -0.48048 0 2.304128 0
186
+ O O138 1 0.22119027 0.87106790 0.92976919 1 0 -0.549836 0 2.085912 0 0 -0.498776 0 2.302141 0 0 -0.520187 0 2.283547 0 0 -0.330328 -0.483855 0 2.31279 0
187
+ O O139 1 0.77881921 0.12893586 0.07023083 1 0 -0.549942 0 2.085787 0 0 -0.49883 0 2.301985 0 0 -0.520258 0 2.283439 0 0 -0.330375 -0.483904 0 2.312622 0
188
+ O O140 1 0.33551865 0.07662163 0.93077010 1 0 -0.57647 0 1.976794 0 0 -0.526968 0 2.190818 0 0 -0.548724 0 2.178922 0 0 -0.294275 -0.512004 0 2.197973 0
189
+ O O141 1 0.66448419 0.92338306 0.06922819 1 0 -0.576595 0 1.976544 0 0 -0.527082 0 2.190588 0 0 -0.548843 0 2.178711 0 0 -0.294326 -0.512125 0 2.197741 0
190
+ O O142 1 0.41786726 0.41422719 0.61675170 1 0 -0.839789 0 1.879402 0 0 -0.780792 0 2.089701 0 0 -0.802141 0 2.053722 0 0 -0.588873 -0.76526 0 2.114959 0
191
+ O O143 1 0.58213703 0.58577453 0.38324763 1 0 -0.839898 0 1.879454 0 0 -0.780882 0 2.089672 0 0 -0.802232 0 2.053689 0 0 -0.588863 -0.765355 0 2.114946 0
192
+ O O144 1 0.98298006 0.57405031 0.61631592 1 0 -0.844265 0 1.891413 0 0 -0.783244 0 2.100546 0 0 -0.804912 0 2.06385 0 0 -0.592691 -0.767439 0 2.126167 0
193
+ O O145 1 0.01702424 0.42594942 0.38368182 1 0 -0.844264 0 1.891401 0 0 -0.783256 0 2.100483 0 0 -0.804931 0 2.063802 0 0 -0.592712 -0.767451 0 2.126102 0
qmof_database/relaxed_structures/qmof-84f0c81.cif ADDED
@@ -0,0 +1,229 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH16C25NO6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 13.35823041
5
+ _cell_length_b 13.39299588
6
+ _cell_length_c 16.49172188
7
+ _cell_angle_alpha 90.00031326
8
+ _cell_angle_beta 90.00028720
9
+ _cell_angle_gamma 116.62361623
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH16C25NO6
12
+ _chemical_formula_sum 'Zn4 H64 C100 N4 O24'
13
+ _cell_volume 2637.63938844
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 0.08969927 0.11104930 0.50197288 1 1.294665 0 0.670393 0.826585 0 2.402603 0
35
+ Zn Zn1 1 0.91030144 0.38895022 0.00197218 1 1.294695 0 0.67042 0.826673 0 2.402498 0
36
+ Zn Zn2 1 0.91030427 0.88894447 0.49802519 1 1.294817 0 0.670411 0.826706 0 2.402453 0
37
+ Zn Zn3 1 0.08969632 0.61105705 0.99802832 1 1.294741 0 0.670405 0.826667 0 2.402497 0
38
+ H H4 1 0.32798248 0.16430577 0.51631340 1 0.130478 0 0.127201 0.106583 0 0.974964 0
39
+ H H5 1 0.51364133 0.32988867 0.51721944 1 0.067695 0 0.109317 0.10953 0 1.02069 0
40
+ H H6 1 0.34086621 0.53272060 0.47771791 1 0.063886 0 0.113297 0.114401 0 1.001587 0
41
+ H H7 1 0.16355778 0.35809851 0.47723814 1 0.118871 0 0.133778 0.110451 0 0.952856 0
42
+ H H8 1 0.93516311 0.28366910 0.35014607 1 0.082144 0 0.102794 0.108557 0 1.002846 0
43
+ H H9 1 0.84236879 0.33128277 0.23436002 1 0.046215 0 0.103022 0.106269 0 0.996411 0
44
+ H H10 1 0.70076393 0.17975434 0.15038150 1 0.079972 0 0.100168 0.109488 0 1.035297 0
45
+ H H11 1 0.74552627 0.93515100 0.29547364 1 0.06613 0 0.102656 0.119571 0 1.043681 0
46
+ H H12 1 0.50937262 0.89511738 0.29245399 1 0.094918 0 0.10971 0.123702 0 1.004282 0
47
+ H H13 1 0.41410638 0.69474678 0.33806654 1 0.062654 0 0.10763 0.120077 0 0.986439 0
48
+ H H14 1 0.56512233 0.60302097 0.14004972 1 0.060156 0 0.110911 0.125126 0 0.981207 0
49
+ H H15 1 0.66055115 0.80338207 0.09474641 1 0.075447 0 0.108398 0.120951 0 0.984242 0
50
+ H H16 1 0.33746370 0.33173238 0.32724863 1 0.057473 0 0.100044 0.113499 0 1.018804 0
51
+ H H17 1 0.14306021 0.19105927 0.29415738 1 0.084241 0 0.101638 0.11301 0 1.003496 0
52
+ H H18 1 0.02918880 0.23987409 0.19457276 1 0.102192 0 0.100723 0.110343 0 1.021658 0
53
+ H H19 1 0.29979058 0.56966662 0.16962879 1 0.074479 0 0.100961 0.120412 0 1.037355 0
54
+ H H20 1 0.67202281 0.33569051 0.01631029 1 0.130602 0 0.127204 0.106604 0 0.97504 0
55
+ H H21 1 0.48636397 0.17010762 0.01721727 1 0.068043 0 0.109339 0.109533 0 1.020747 0
56
+ H H22 1 0.65913818 0.96727643 0.97771643 1 0.064202 0 0.113293 0.114377 0 1.001446 0
57
+ H H23 1 0.83644718 0.14189744 0.97723653 1 0.118484 0 0.133767 0.110461 0 0.952752 0
58
+ H H24 1 0.06484386 0.21633454 0.85015138 1 0.082205 0 0.102797 0.10858 0 1.002833 0
59
+ H H25 1 0.15763688 0.16872284 0.73436367 1 0.046292 0 0.103008 0.106251 0 0.996473 0
60
+ H H26 1 0.29923779 0.32025031 0.65038580 1 0.079756 0 0.100165 0.109468 0 1.035342 0
61
+ H H27 1 0.25447799 0.56485308 0.79548087 1 0.066016 0 0.10266 0.119582 0 1.04367 0
62
+ H H28 1 0.49062678 0.60488756 0.79245264 1 0.094621 0 0.109742 0.123811 0 1.004269 0
63
+ H H29 1 0.58589391 0.80525786 0.83806707 1 0.062635 0 0.107604 0.120018 0 0.986495 0
64
+ H H30 1 0.43487834 0.89698548 0.64005126 1 0.060139 0 0.110877 0.125149 0 0.981191 0
65
+ H H31 1 0.33944040 0.69662143 0.59474971 1 0.075421 0 0.108392 0.120881 0 0.984335 0
66
+ H H32 1 0.66253700 0.16826769 0.82724887 1 0.057474 0 0.100034 0.113481 0 1.018795 0
67
+ H H33 1 0.85694162 0.30894207 0.79415782 1 0.084052 0 0.101621 0.112982 0 1.003465 0
68
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+ O O195 1 0.99705056 0.86187628 0.40477064 1 -1.171732 0 -0.314803 -0.538341 0 2.327672 0
qmof_database/relaxed_structures/qmof-88da678.cif ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH10C15N6O
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.70625895
5
+ _cell_length_b 9.19898660
6
+ _cell_length_c 10.06188820
7
+ _cell_angle_alpha 88.16294457
8
+ _cell_angle_beta 77.77090995
9
+ _cell_angle_gamma 86.58812942
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH10C15N6O
12
+ _chemical_formula_sum 'Cu2 H20 C30 N12 O2'
13
+ _cell_volume 695.72552467
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 0.60821981 0.70808749 0.53792410 1 0.825924 -0.717614 2.030928 -0.492 0.802598 -0.797706 2.453438 -0.602 0.884861 -0.880748 2.383205 -0.694 0.799855 0.757834 -0.739411 2.499852 -0.544
45
+ Cu Cu1 1 0.39178116 0.29191579 0.46207817 1 0.825956 0.717641 2.030906 0.492 0.802524 0.797705 2.453473 0.602 0.884794 0.88073 2.383133 0.694 0.799847 0.757752 0.739409 2.499892 0.544
46
+ H H2 1 0.91118879 0.20072930 0.64674394 1 0.098885 -0.000322 0.963562 0.0 0.104469 -0.000291 1.032774 0.0 0.106007 -0.000162 1.033401 0.0 0.101555 0.103481 -0.000427 1.032029 0.0
47
+ H H3 1 0.08879434 0.79926394 0.35325677 1 0.09884 0.000316 0.963653 0.0 0.104442 0.000292 1.032837 0.0 0.105979 0.000162 1.033465 0.0 0.101516 0.103457 0.000428 1.032092 0.0
48
+ H H4 1 0.95741411 0.03406890 0.83611962 1 0.083671 -0.000122 0.995097 0.0 0.089141 -9.6e-05 1.063965 0.0 0.091428 -5e-05 1.064053 0.0 0.093187 0.087253 -0.000133 1.064321 0.0
49
+ H H5 1 0.04257683 0.96592661 0.16388168 1 0.083754 0.000128 0.99508 0.0 0.089201 9.7e-05 1.063964 0.0 0.091488 5e-05 1.064054 0.0 0.093211 0.087316 0.000133 1.064318 0.0
50
+ H H6 1 0.83556691 0.10412120 0.07658783 1 0.080753 1.6e-05 0.980915 0.0 0.089271 -1e-06 1.04724 0.0 0.090974 -5e-06 1.04762 0.0 0.095197 0.088892 2e-06 1.045198 0.0
51
+ H H7 1 0.16443812 0.89588103 0.92341381 1 0.08073 -1.9e-05 0.980924 0.0 0.089248 2e-06 1.047246 0.0 0.090947 5e-06 1.047642 0.0 0.095182 0.088872 -2e-06 1.045198 0.0
52
+ H H8 1 0.66302461 0.34128595 0.12691503 1 0.102022 -1.8e-05 0.965109 0.0 0.109804 -3.9e-05 1.029199 0.0 0.11255 -2.7e-05 1.028834 0.0 0.098691 0.108198 -2.8e-05 1.028655 0.0
53
+ H H9 1 0.33698435 0.65871745 0.87308888 1 0.102003 2.5e-05 0.965169 0.0 0.109808 3.9e-05 1.029226 0.0 0.112553 2.7e-05 1.028863 0.0 0.098694 0.108203 2.8e-05 1.028681 0.0
54
+ H H10 1 0.62268467 0.50931272 0.93421795 1 0.093795 -0.00019 0.984298 0.0 0.103849 -0.000234 1.048797 0.0 0.106951 -0.000158 1.04699 0.0 0.100388 0.102055 -0.00028 1.048915 0.0
55
+ H H11 1 0.37732412 0.49069286 0.06578689 1 0.093773 0.000199 0.984324 0.0 0.103852 0.000234 1.048783 0.0 0.106949 0.000159 1.046992 0.0 0.10039 0.102059 0.00028 1.048901 0.0
56
+ H H12 1 0.89341328 0.45173070 0.27319771 1 0.11112 -0.007381 0.922137 -0.009 0.117888 -0.003831 0.985411 -0.004 0.118729 -0.002575 0.983998 -0.003 0.126493 0.117155 -0.004774 0.985995 -0.005
57
+ H H13 1 0.10657995 0.54826918 0.72680203 1 0.111097 0.007382 0.92211 0.009 0.117875 0.003829 0.985393 0.004 0.118719 0.002574 0.983977 0.003 0.126479 0.117138 0.004771 0.985979 0.005
58
+ H H14 1 0.45359696 0.94127571 0.35713919 1 0.098401 -0.001851 0.942989 -0.003 0.102515 -0.001601 1.010527 -0.002 0.102698 -0.001126 1.010302 -0.002 0.120443 0.101842 -0.001973 1.011508 -0.003
59
+ H H15 1 0.54639608 0.05872633 0.64285851 1 0.098399 0.001857 0.943056 0.003 0.102521 0.0016 1.01058 0.002 0.102706 0.001126 1.010354 0.002 0.120455 0.101848 0.001972 1.011563 0.003
60
+ H H16 1 0.50675443 0.99066966 0.10721450 1 0.101355 -0.000794 0.959583 -0.001 0.111596 -0.000611 1.020616 -0.001 0.113619 -0.00043 1.021317 -0.001 0.10906 0.110651 -0.000731 1.018815 -0.001
61
+ H H17 1 0.49325232 0.00932705 0.89278111 1 0.10133 0.000797 0.959459 0.001 0.111578 0.000611 1.0205 0.001 0.113602 0.00043 1.021199 0.001 0.109025 0.110631 0.000732 1.018703 0.001
62
+ H H18 1 0.71368307 0.81705282 0.94918417 1 0.10286 -0.000141 0.921626 0.0 0.11682 4.2e-05 0.973396 0.0 0.119189 4.9e-05 0.97159 0.0 0.113359 0.114642 1.7e-05 0.975242 0.0
63
+ H H19 1 0.28632087 0.18294608 0.05081381 1 0.102887 0.000148 0.921674 0.0 0.11685 -4.2e-05 0.973429 0.0 0.119218 -4.9e-05 0.971623 0.0 0.113359 0.11467 -1.7e-05 0.975272 0.0
64
+ H H20 1 0.85946755 0.60359391 0.05090674 1 0.106982 -0.001064 0.947503 -0.001 0.118128 -0.000791 1.005903 -0.001 0.120537 -0.000559 1.006482 -0.001 0.109113 0.116582 -0.000946 1.005092 -0.001
65
+ H H21 1 0.14053534 0.39640174 0.94909353 1 0.10699 0.001071 0.947546 0.001 0.11812 0.000791 1.005964 0.001 0.120529 0.000558 1.006541 0.001 0.109088 0.116573 0.000946 1.005152 0.001
66
+ C C22 1 0.72611074 0.46752312 0.67090849 1 0.460928 -0.0095 3.834245 -0.008 0.429486 -0.005656 4.122024 -0.005 0.458076 -0.004238 4.129237 -0.004 0.217788 0.412024 -0.006884 4.115016 -0.006
67
+ C C23 1 0.27388654 0.53247689 0.32909752 1 0.460904 0.009489 3.83416 0.008 0.429474 0.00566 4.122015 0.005 0.458062 0.004241 4.129235 0.004 0.21778 0.41199 0.006887 4.115035 0.006
68
+ C C24 1 0.76211360 0.36545115 0.77969276 1 -0.045283 -0.005344 3.781953 -0.005 -0.018284 -0.004054 4.001125 -0.004 -0.024499 -0.002807 4.023635 -0.003 -0.017061 -0.015716 -0.005039 3.986658 -0.005
69
+ C C25 1 0.23788233 0.63454881 0.22031050 1 -0.045125 0.005376 3.781451 0.005 -0.018302 0.004048 4.000873 0.004 -0.024514 0.00281 4.023381 0.003 -0.017087 -0.015723 0.005038 3.98641 0.005
70
+ C C26 1 0.85723360 0.23094922 0.75177465 1 -0.072257 -0.001892 3.716983 -0.002 -0.093309 -0.001079 3.961423 -0.001 -0.093861 -0.000778 3.984338 -0.001 -0.082435 -0.092995 -0.001225 3.946422 -0.001
71
+ C C27 1 0.14275312 0.76904955 0.24822921 1 -0.072232 0.001897 3.716935 0.002 -0.093233 0.001081 3.961413 0.001 -0.093784 0.000776 3.984325 0.001 -0.08231 -0.092922 0.001225 3.946419 0.001
72
+ C C28 1 0.88300096 0.13793093 0.85875442 1 -0.084966 0.000144 3.774609 0.0 -0.095854 -6.8e-05 4.024117 0.0 -0.101137 -3.7e-05 4.049294 0.0 -0.097908 -0.092282 -0.000257 4.007653 0.0
73
+ C C29 1 0.11699134 0.86206463 0.14124962 1 -0.085169 -0.000158 3.774678 0.0 -0.096052 6.8e-05 4.024195 0.0 -0.101337 3.7e-05 4.049376 0.0 -0.098049 -0.092483 0.000257 4.007739 0.0
74
+ C C30 1 0.81477409 0.17735691 0.99354567 1 -0.063054 -0.000491 3.769976 0.0 -0.078996 -6.1e-05 4.0209 0.0 -0.080165 -0.000115 4.044616 0.0 -0.091226 -0.078144 4.2e-05 4.002994 0.0
75
+ C C31 1 0.18522864 0.82264094 0.00645653 1 -0.062906 0.000505 3.76986 0.0 -0.078825 5.8e-05 4.02075 0.0 -0.079995 0.000118 4.044462 0.0 -0.091119 -0.077969 -4.3e-05 4.002842 0.0
76
+ C C32 1 0.72022081 0.31098815 0.02213972 1 -0.090335 -9.6e-05 3.76908 0.0 -0.10076 -0.00012 4.019903 0.0 -0.105145 -0.000128 4.042738 0.0 -0.097204 -0.097552 -0.000264 4.002831 0.0
77
+ C C33 1 0.27978838 0.68901194 0.97786131 1 -0.090346 9.1e-05 3.769218 0.0 -0.100794 0.000119 4.02002 0.0 -0.105176 0.000127 4.042851 0.0 -0.097243 -0.097587 0.000264 4.002949 0.0
78
+ C C34 1 0.69528162 0.40444653 0.91523048 1 -0.088819 5.6e-05 3.745908 0.0 -0.11117 -0.00014 3.986611 0.0 -0.110651 -0.000155 4.006274 0.0 -0.090755 -0.110513 -0.000116 3.972134 0.0
79
+ C C35 1 0.30472198 0.59555674 0.08476837 1 -0.088853 -0.000106 3.745837 0.0 -0.111159 0.000144 3.986576 0.0 -0.110644 0.000154 4.006238 0.0 -0.09076 -0.110505 0.000115 3.972101 0.0
80
+ C C36 1 0.80535321 0.53847943 0.32626627 1 0.01354 0.03081 3.619411 0.03 -0.033817 0.005559 3.904544 0.007 -0.023744 0.008044 3.915751 0.01 0.052749 -0.0409 0.004047 3.89761 0.005
81
+ C C37 1 0.19463978 0.46152375 0.67373536 1 0.01362 -0.03085 3.618825 -0.03 -0.033833 -0.005564 3.903994 -0.007 -0.023773 -0.008045 3.915209 -0.01 0.052716 -0.040915 -0.004047 3.897058 -0.005
82
+ C C38 1 0.73127231 0.65862151 0.25610516 1 0.206838 -0.005376 3.798004 -0.006 0.210496 -0.002789 4.042082 -0.003 0.219291 -0.001823 4.061984 -0.002 0.114507 0.204525 -0.003467 4.029107 -0.004
83
+ C C39 1 0.26872784 0.34137519 0.74389553 1 0.20662 0.005385 3.797899 0.006 0.210346 0.002789 4.041997 0.003 0.219143 0.001824 4.061904 0.002 0.114429 0.204372 0.003465 4.029017 0.004
84
+ C C40 1 0.54197499 0.86918920 0.28578820 1 0.159428 0.004944 3.667312 0.006 0.130122 0.001023 3.925215 0.002 0.140221 0.002011 3.945409 0.003 0.061546 0.122081 0.000264 3.913551 0.002
85
+ C C41 1 0.45802248 0.13080745 0.71420997 1 0.159375 -0.00496 3.66735 -0.006 0.13009 -0.001023 3.92528 -0.002 0.14019 -0.002009 3.945471 -0.003 0.061516 0.122047 -0.000263 3.913618 -0.002
86
+ C C42 1 0.57255376 0.89550911 0.14558222 1 -0.113201 -0.001861 3.715974 -0.003 -0.130934 -0.002767 3.973693 -0.004 -0.138192 -0.001914 3.994944 -0.003 -0.079713 -0.12608 -0.003501 3.958414 -0.004
87
+ C C43 1 0.42744465 0.10449185 0.85441164 1 -0.11312 0.001858 3.71591 0.003 -0.130862 0.002764 3.973628 0.004 -0.138121 0.001913 3.99488 0.003 -0.079662 -0.126009 0.0035 3.95835 0.004
88
+ C C44 1 0.68654593 0.79934396 0.05920847 1 0.002019 0.003931 3.705666 0.003 -0.017402 0.002436 3.960685 0.002 -0.011401 0.002324 3.975535 0.002 -0.060657 -0.020968 0.002616 3.950629 0.002
89
+ C C45 1 0.31345668 0.20065492 0.94078973 1 0.001926 -0.003942 3.705668 -0.003 -0.017493 -0.002435 3.960699 -0.002 -0.011493 -0.002324 3.975548 -0.002 -0.060662 -0.021058 -0.002616 3.950636 -0.002
90
+ C C46 1 0.76757575 0.67972462 0.11499257 1 -0.13067 0.00309 3.692259 0.003 -0.149348 -0.000695 3.936023 -0.001 -0.156001 -0.000294 3.955853 0.0 -0.075269 -0.145563 -0.000978 3.922606 -0.001
91
+ C C47 1 0.23242152 0.32027538 0.88501245 1 -0.130624 -0.00311 3.692083 -0.003 -0.149302 0.000695 3.935849 0.001 -0.155956 0.000292 3.955679 0.0 -0.075245 -0.145516 0.00098 3.922429 0.001
92
+ C C48 1 0.22704796 0.82560665 0.63649967 1 0.523462 0.004976 3.98543 0.003 0.496084 -0.000143 4.267007 -0.003 0.529765 0.000606 4.270861 -0.002 0.319762 0.474225 -0.000617 4.262671 -0.003
93
+ C C49 1 0.77295971 0.17439557 0.36349854 1 0.523359 -0.004952 3.985391 -0.003 0.495962 0.000142 4.266993 0.003 0.52963 -0.000608 4.270855 0.002 0.31974 0.474102 0.000616 4.262659 0.003
94
+ C C50 1 0.93016041 0.84727357 0.62001230 1 0.503674 0.003868 3.981832 0.004 0.4799 0.001867 4.26231 0.002 0.510374 0.001738 4.2677 0.002 0.303701 0.459953 0.001942 4.257701 0.002
95
+ C C51 1 0.06984597 0.15272748 0.37998121 1 0.503718 -0.00385 3.981889 -0.004 0.47995 -0.001866 4.262345 -0.002 0.510414 -0.001741 4.267737 -0.002 0.303762 0.460002 -0.001942 4.257733 -0.002
96
+ N N52 1 0.80513810 0.43581837 0.54161075 1 -0.325833 -0.045195 2.953953 -0.043 -0.32211 -0.019828 3.266398 -0.019 -0.349515 -0.010019 3.293731 -0.009 -0.233669 -0.305198 -0.029476 3.248868 -0.028
97
+ N N53 1 0.19486208 0.56417838 0.45839292 1 -0.326035 0.045232 2.954398 0.043 -0.322339 0.019838 3.266818 0.019 -0.349744 0.010027 3.294158 0.009 -0.233762 -0.30542 0.02949 3.249293 0.028
98
+ N N54 1 0.75690200 0.53939057 0.45846574 1 -0.102877 -0.152352 3.512656 -0.187 -0.083496 -0.087488 3.859334 -0.116 -0.106289 -0.069477 3.885083 -0.097 -0.236623 -0.071814 -0.098056 3.846253 -0.125
99
+ N N55 1 0.24309595 0.46061581 0.54152598 1 -0.102748 0.152374 3.512505 0.187 -0.083189 0.087495 3.858999 0.116 -0.105973 0.069483 3.884734 0.097 -0.236467 -0.071505 0.098057 3.845909 0.125
100
+ N N56 1 0.61930402 0.75429833 0.33883824 1 -0.330908 -0.086271 3.289383 -0.104 -0.288919 -0.067113 3.579622 -0.087 -0.321115 -0.054339 3.601958 -0.075 -0.337375 -0.270283 -0.074642 3.567202 -0.093
101
+ N N57 1 0.38069054 0.24570157 0.66116127 1 -0.330733 0.086267 3.289415 0.104 -0.288822 0.067112 3.57971 0.087 -0.321016 0.054341 3.602028 0.075 -0.337337 -0.270185 0.074641 3.56729 0.093
102
+ N N58 1 0.38374008 0.81354077 0.61041434 1 -0.599808 -0.031503 2.96626 -0.036 -0.575016 -0.025192 3.282491 -0.029 -0.60222 -0.023393 3.275051 -0.028 -0.421861 -0.558756 -0.025724 3.287334 -0.029
103
+ N N59 1 0.61626722 0.18646701 0.38959265 1 -0.599738 0.03148 2.966095 0.036 -0.574907 0.025189 3.282307 0.029 -0.60211 0.023394 3.274844 0.028 -0.421819 -0.558647 0.025722 3.287148 0.029
104
+ N N60 1 0.05874798 0.84105060 0.68476626 1 -0.472943 -0.000977 3.331034 -0.002 -0.414957 0.000232 3.580423 0.0 -0.438505 0.000454 3.578873 0.0 -0.306979 -0.398122 -0.000239 3.579616 -0.001
105
+ N N61 1 0.94125749 0.15894495 0.31522464 1 -0.472909 0.00097 3.331036 0.002 -0.414912 -0.000232 3.580417 0.0 -0.438446 -0.000456 3.578864 0.0 -0.307022 -0.398076 0.000238 3.579606 0.001
106
+ N N62 1 0.79975904 0.85567095 0.57538961 1 -0.594617 -0.001579 2.787282 -0.004 -0.57408 0.000229 3.064968 -0.001 -0.597041 0.000433 3.062947 -0.001 -0.396945 -0.5597 -9.3e-05 3.066321 -0.001
107
+ N N63 1 0.20024206 0.14433010 0.42460876 1 -0.594701 0.001562 2.787415 0.004 -0.574161 -0.000231 3.065112 0.001 -0.597118 -0.000431 3.063073 0.001 -0.396986 -0.559782 9.2e-05 3.066463 0.001
108
+ O O64 1 0.62099162 0.58084783 0.70499970 1 -0.56008 -0.078229 2.029506 -0.101 -0.523717 -0.057448 2.291 -0.081 -0.565791 -0.045979 2.288401 -0.069 -0.311706 -0.496804 -0.063373 2.292303 -0.086
109
+ O O65 1 0.37900535 0.41915539 0.29500127 1 -0.560047 0.078228 2.029536 0.101 -0.523652 0.057445 2.291021 0.081 -0.565724 0.045981 2.288412 0.069 -0.311668 -0.496734 0.063368 2.292331 0.086
qmof_database/relaxed_structures/qmof-8a18c1a.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgAsH19C19NCl
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.20524115
5
+ _cell_length_b 10.25715684
6
+ _cell_length_c 11.16549347
7
+ _cell_angle_alpha 73.38725631
8
+ _cell_angle_beta 66.87970719
9
+ _cell_angle_gamma 71.88476160
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgAsH19C19NCl
12
+ _chemical_formula_sum 'Ag2 As2 H38 C38 N2 Cl2'
13
+ _cell_volume 905.18208288
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ag Ag0 1 0.54279093 0.62913757 0.99748536 1 0 0.291392 0 1.897283 0 0 0.163299 0 2.428306 0 0 0.18378 0 2.382123 0 0 0.327085 0.151237 0 2.458251 0
49
+ Ag Ag1 1 0.45720800 0.37086442 0.00251372 1 0 0.291322 0 1.897386 0 0 0.163249 0 2.428391 0 0 0.183723 0 2.382216 0 0 0.327068 0.151185 0 2.458335 0
50
+ As As2 1 0.36318398 0.82014293 0.11911633 1 0 0.399256 0 3.221821 0 0 0.372735 0 3.709944 0 0 0.376524 0 3.705329 0 0 0.137475 0.369498 0 3.713113 0
51
+ As As3 1 0.63681785 0.17985699 0.88088594 1 0 0.399298 0 3.221865 0 0 0.372799 0 3.709952 0 0 0.376588 0 3.705333 0 0 0.137493 0.369568 0 3.713122 0
52
+ H H4 1 0.81241801 0.75241825 0.00806242 1 0 0.10517 0 0.982358 0 0 0.122953 0 1.056596 0 0 0.123955 0 1.056346 0 0 0.087651 0.122185 0 1.056681 0
53
+ H H5 1 0.18757710 0.24758479 0.99193672 1 0 0.105196 0 0.982412 0 0 0.122935 0 1.056669 0 0 0.123937 0 1.05642 0 0 0.087642 0.12217 0 1.056749 0
54
+ H H6 1 0.01776457 0.65796157 0.97397934 1 0 0.129722 0 0.955375 0 0 0.148961 0 1.014988 0 0 0.150553 0 1.015268 0 0 0.090891 0.147818 0 1.014893 0
55
+ H H7 1 0.98223118 0.34204354 0.02601457 1 0 0.12979 0 0.955403 0 0 0.148982 0 1.015058 0 0 0.150575 0 1.015347 0 0 0.090925 0.147837 0 1.014959 0
56
+ H H8 1 0.85417661 0.56955175 0.03966697 1 0 0.124487 0 0.966982 0 0 0.145618 0 1.029397 0 0 0.146944 0 1.029228 0 0 0.089352 0.144658 0 1.029477 0
57
+ H H9 1 0.14581904 0.43044920 0.96033255 1 0 0.124504 0 0.967002 0 0 0.145613 0 1.029422 0 0 0.14694 0 1.029252 0 0 0.089337 0.14465 0 1.029507 0
58
+ H H10 1 0.15822762 0.67772760 0.73987075 1 0 0.11261 0 0.986273 0 0 0.120294 0 1.051268 0 0 0.123116 0 1.051618 0 0 0.093112 0.118199 0 1.05131 0
59
+ H H11 1 0.84176677 0.32226917 0.26013119 1 0 0.112569 0 0.986256 0 0 0.120247 0 1.051255 0 0 0.123069 0 1.051605 0 0 0.093106 0.118155 0 1.051299 0
60
+ H H12 1 0.15992511 0.68818766 0.51227802 1 0 0.090049 0 0.967606 0 0 0.100571 0 1.027987 0 0 0.102021 0 1.028557 0 0 0.101271 0.099486 0 1.027597 0
61
+ H H13 1 0.84007328 0.31181642 0.48772158 1 0 0.090019 0 0.967654 0 0 0.100539 0 1.02804 0 0 0.10199 0 1.028609 0 0 0.10127 0.099454 0 1.027649 0
62
+ H H14 1 0.90537522 0.67408547 0.48658576 1 0 0.095486 0 0.981409 0 0 0.104023 0 1.045071 0 0 0.106467 0 1.046057 0 0 0.099482 0.102347 0 1.044305 0
63
+ H H15 1 0.09462216 0.32592697 0.51341196 1 0 0.095542 0 0.981391 0 0 0.104052 0 1.045072 0 0 0.106496 0 1.046059 0 0 0.099483 0.102375 0 1.044306 0
64
+ H H16 1 0.66112837 0.64959798 0.69207463 1 0 0.07094 0 0.977244 0 0 0.077763 0 1.046772 0 0 0.080216 0 1.044557 0 0 0.100124 0.076 0 1.048337 0
65
+ H H17 1 0.33887228 0.35040191 0.30791997 1 0 0.070914 0 0.977173 0 0 0.077696 0 1.046755 0 0 0.08015 0 1.044539 0 0 0.100079 0.075945 0 1.048308 0
66
+ H H18 1 0.36242614 0.03574177 0.94083986 1 0 0.100974 0 0.963608 0 0 0.119422 0 1.021809 0 0 0.120605 0 1.023025 0 0 0.093154 0.118445 0 1.021178 0
67
+ H H19 1 0.63757125 0.96425709 0.05916323 1 0 0.100922 0 0.963714 0 0 0.119376 0 1.021908 0 0 0.120556 0 1.023127 0 0 0.093148 0.11841 0 1.021265 0
68
+ H H20 1 0.34338533 0.08150358 0.08992780 1 0 0.092711 0 0.981226 0 0 0.106506 0 1.051202 0 0 0.108399 0 1.050627 0 0 0.089425 0.105378 0 1.05127 0
69
+ H H21 1 0.65661033 0.91849738 0.91007530 1 0 0.092718 0 0.981214 0 0 0.106482 0 1.051213 0 0 0.108374 0 1.050637 0 0 0.089442 0.105356 0 1.051279 0
70
+ H H22 1 0.53386066 0.60695957 0.29362833 1 0 0.087026 0 0.981827 0 0 0.091641 0 1.057633 0 0 0.094974 0 1.055697 0 0 0.088898 0.08938 0 1.058867 0
71
+ H H23 1 0.46613581 0.39303826 0.70637712 1 0 0.087027 0 0.98184 0 0 0.091648 0 1.057642 0 0 0.094991 0 1.055698 0 0 0.08891 0.089389 0 1.058875 0
72
+ H H24 1 0.56709269 0.59753205 0.50794461 1 0 0.085901 0 0.951442 0 0 0.099741 0 1.007732 0 0 0.102091 0 1.007474 0 0 0.099449 0.098229 0 1.007645 0
73
+ H H25 1 0.43290961 0.40246159 0.49205738 1 0 0.085903 0 0.951483 0 0 0.09974 0 1.007768 0 0 0.102078 0 1.007527 0 0 0.099455 0.098228 0 1.007682 0
74
+ H H26 1 0.43908946 0.80156637 0.62020335 1 0 0.088951 0 0.972788 0 0 0.098459 0 1.037298 0 0 0.101186 0 1.03599 0 0 0.093947 0.096442 0 1.038462 0
75
+ H H27 1 0.56091873 0.19842728 0.37980210 1 0 0.088976 0 0.972631 0 0 0.098497 0 1.037142 0 0 0.101226 0 1.035829 0 0 0.093967 0.096482 0 1.038307 0
76
+ H H28 1 0.27469375 0.01625299 0.52064861 1 0 0.086209 0 0.969123 0 0 0.096193 0 1.030616 0 0 0.098379 0 1.031276 0 0 0.097273 0.094852 0 1.029911 0
77
+ H H29 1 0.72532190 0.98374379 0.47935359 1 0 0.086233 0 0.969067 0 0 0.096266 0 1.030515 0 0 0.098451 0 1.031178 0 0 0.097261 0.094925 0 1.029798 0
78
+ H H30 1 0.23582592 0.02528502 0.31123043 1 0 0.088029 0 0.962133 0 0 0.100598 0 1.022705 0 0 0.102752 0 1.022904 0 0 0.098064 0.099059 0 1.022702 0
79
+ H H31 1 0.76418982 0.97471595 0.68877243 1 0 0.088117 0 0.962097 0 0 0.100633 0 1.022702 0 0 0.102787 0 1.0229 0 0 0.098054 0.099082 0 1.02273 0
80
+ H H32 1 0.14008535 0.63293991 0.20470051 1 0 0.085082 0 0.97306 0 0 0.091251 0 1.045851 0 0 0.093842 0 1.045036 0 0 0.094587 0.089632 0 1.046175 0
81
+ H H33 1 0.85991703 0.36705790 0.79529676 1 0 0.085111 0 0.973083 0 0 0.091268 0 1.045876 0 0 0.093857 0 1.045058 0 0 0.094593 0.089648 0 1.046205 0
82
+ H H34 1 0.84143199 0.66328237 0.27440812 1 0 0.083007 0 0.956689 0 0 0.096458 0 1.01276 0 0 0.098314 0 1.013544 0 0 0.097516 0.095069 0 1.012425 0
83
+ H H35 1 0.15857003 0.33671230 0.72558831 1 0 0.083024 0 0.956707 0 0 0.096469 0 1.012791 0 0 0.098328 0 1.013572 0 0 0.09753 0.095079 0 1.012457 0
84
+ H H36 1 0.66193436 0.90130753 0.27075338 1 0 0.081128 0 0.989462 0 0 0.091286 0 1.052989 0 0 0.092629 0 1.05472 0 0 0.093867 0.090175 0 1.052007 0
85
+ H H37 1 0.33806502 0.09868819 0.72924632 1 0 0.081152 0 0.98938 0 0 0.091285 0 1.05293 0 0 0.092628 0 1.054661 0 0 0.093863 0.090175 0 1.051946 0
86
+ H H38 1 0.78266646 0.11089305 0.19088144 1 0 0.091025 0 0.971768 0 0 0.100584 0 1.035891 0 0 0.103395 0 1.034728 0 0 0.091921 0.098614 0 1.036859 0
87
+ H H39 1 0.21733292 0.88910268 0.80911915 1 0 0.090968 0 0.971855 0 0 0.100531 0 1.035975 0 0 0.103342 0 1.034812 0 0 0.091913 0.098561 0 1.036943 0
88
+ H H40 1 0.07749848 0.08035807 0.12975786 1 0 0.082268 0 0.991058 0 0 0.097165 0 1.052499 0 0 0.098752 0 1.052926 0 0 0.09687 0.09621 0 1.051878 0
89
+ H H41 1 0.92249945 0.91963871 0.87024650 1 0 0.082282 0 0.991101 0 0 0.097192 0 1.052523 0 0 0.098779 0 1.052949 0 0 0.096878 0.096235 0 1.051903 0
90
+ C C42 1 0.90854694 0.66204190 0.83361764 1 0 0.299405 0 3.711013 0 0 0.308225 0 3.948146 0 0 0.316478 0 3.96906 0 0 0.116327 0.302577 0 3.934023 0
91
+ C C43 1 0.09144254 0.33796009 0.16638182 1 0 0.299493 0 3.710826 0 0 0.308185 0 3.94815 0 0 0.316437 0 3.969065 0 0 0.116317 0.302535 0 3.93403 0
92
+ C C44 1 0.89958132 0.65994936 0.97088403 1 0 -0.391571 0 3.716156 0 0 -0.474927 0 3.950868 0 0 -0.477715 0 3.958101 0 0 -0.251217 -0.472706 0 3.945494 0
93
+ C C45 1 0.10041143 0.34005368 0.02911409 1 0 -0.391721 0 3.71631 0 0 -0.474949 0 3.951137 0 0 -0.477742 0 3.958372 0 0 -0.251217 -0.472724 0 3.945758 0
94
+ C C46 1 0.05007237 0.67347752 0.72430223 1 0 -0.179373 0 3.691446 0 0 -0.193434 0 3.929014 0 0 -0.20239 0 3.951427 0 0 -0.090538 -0.187504 0 3.913631 0
95
+ C C47 1 0.94992538 0.32652447 0.27569724 1 0 -0.179347 0 3.691367 0 0 -0.193339 0 3.928951 0 0 -0.202293 0 3.951364 0 0 -0.090532 -0.187415 0 3.913573 0
96
+ C C48 1 0.05093652 0.67795296 0.59809121 1 0 -0.003375 0 3.742749 0 0 -0.019286 0 3.985035 0 0 -0.014772 0 4.003631 0 0 -0.071721 -0.021913 0 3.972333 0
97
+ C C49 1 0.94906041 0.32205217 0.40190680 1 0 -0.003364 0 3.742732 0 0 -0.019277 0 3.985002 0 0 -0.014765 0 4.003602 0 0 -0.071735 -0.021906 0 3.972302 0
98
+ C C50 1 0.91029104 0.67012225 0.58346203 1 0 -0.132222 0 3.765096 0 0 -0.142219 0 4.008376 0 0 -0.149751 0 4.030384 0 0 -0.093314 -0.137554 0 3.993562 0
99
+ C C51 1 0.08970798 0.32988392 0.41653413 1 0 -0.132315 0 3.765173 0 0 -0.142272 0 4.008427 0 0 -0.149809 0 4.030444 0 0 -0.093349 -0.137606 0 3.993615 0
100
+ C C52 1 0.77452605 0.65765636 0.69631864 1 0 0.110065 0 3.739344 0 0 0.082393 0 3.984418 0 0 0.088758 0 4.003119 0 0 0.034525 0.078025 0 3.971847 0
101
+ C C53 1 0.22546906 0.34234667 0.30367782 1 0 0.110156 0 3.739338 0 0 0.082535 0 3.984441 0 0 0.088898 0 4.00314 0 0 0.034651 0.078156 0 3.971866 0
102
+ C C54 1 0.40935124 0.00546281 0.02379665 1 0 -0.265239 0 3.623711 0 0 -0.290464 0 3.878897 0 0 -0.292758 0 3.891761 0 0 -0.199436 -0.288733 0 3.869785 0
103
+ C C55 1 0.59064796 0.99453815 0.97620620 1 0 -0.265195 0 3.623779 0 0 -0.290413 0 3.879016 0 0 -0.292699 0 3.891873 0 0 -0.199427 -0.288692 0 3.869896 0
104
+ C C56 1 0.38414907 0.81684212 0.28840031 1 0 -0.124169 0 3.708426 0 0 -0.08937 0 3.956894 0 0 -0.093741 0 3.98462 0 0 -0.059432 -0.086337 0 3.938381 0
105
+ C C57 1 0.61585458 0.18315987 0.71160082 1 0 -0.124232 0 3.708457 0 0 -0.089447 0 3.95694 0 0 -0.093818 0 3.984667 0 0 -0.059443 -0.086412 0 3.938428 0
106
+ C C58 1 0.47704164 0.69645402 0.34398062 1 0 -0.10101 0 3.789591 0 0 -0.115486 0 4.032389 0 0 -0.11722 0 4.054197 0 0 -0.095793 -0.114284 0 4.017491 0
107
+ C C59 1 0.52296047 0.30354484 0.65602005 1 0 -0.100968 0 3.789627 0 0 -0.115449 0 4.032429 0 0 -0.11719 0 4.054227 0 0 -0.09578 -0.114249 0 4.017533 0
108
+ C C60 1 0.49619068 0.69162098 0.46362037 1 0 -0.070739 0 3.761172 0 0 -0.080533 0 4.003491 0 0 -0.083257 0 4.025477 0 0 -0.091039 -0.078593 0 3.988134 0
109
+ C C61 1 0.50380961 0.30837580 0.53638323 1 0 -0.070837 0 3.761154 0 0 -0.080623 0 4.003474 0 0 -0.083339 0 4.025464 0 0 -0.091109 -0.078684 0 3.98812 0
110
+ C C62 1 0.42468522 0.80685501 0.52647624 1 0 -0.067455 0 3.756256 0 0 -0.081684 0 4.002219 0 0 -0.082827 0 4.023221 0 0 -0.089472 -0.080507 0 3.987666 0
111
+ C C63 1 0.57532562 0.19313759 0.47352595 1 0 -0.067407 0 3.756026 0 0 -0.081652 0 4.001996 0 0 -0.082795 0 4.022992 0 0 -0.089478 -0.080479 0 3.987443 0
112
+ C C64 1 0.33194236 0.92687316 0.47085130 1 0 -0.069009 0 3.763602 0 0 -0.076961 0 4.004123 0 0 -0.07938 0 4.025415 0 0 -0.0896 -0.075128 0 3.989124 0
113
+ C C65 1 0.66807066 0.07312468 0.52915596 1 0 -0.069088 0 3.763536 0 0 -0.077078 0 4.004043 0 0 -0.0795 0 4.025339 0 0 -0.089568 -0.075232 0 3.989037 0
114
+ C C66 1 0.31075538 0.93174934 0.35239966 1 0 -0.081267 0 3.774832 0 0 -0.098445 0 4.013586 0 0 -0.09931 0 4.035334 0 0 -0.092052 -0.097727 0 3.998794 0
115
+ C C67 1 0.68925708 0.06825058 0.64760275 1 0 -0.081257 0 3.774861 0 0 -0.098391 0 4.013619 0 0 -0.099254 0 4.035368 0 0 -0.092036 -0.097677 0 3.998821 0
116
+ C C68 1 0.12777426 0.85447015 0.16658579 1 0 -0.107083 0 3.695905 0 0 -0.073335 0 3.944836 0 0 -0.077276 0 3.972423 0 0 -0.053605 -0.070502 0 3.926118 0
117
+ C C69 1 0.87222576 0.14552767 0.83341584 1 0 -0.107029 0 3.696019 0 0 -0.073289 0 3.944952 0 0 -0.07723 0 3.972537 0 0 -0.053556 -0.070454 0 3.926234 0
118
+ C C70 1 0.06105635 0.73731926 0.20530308 1 0 -0.085306 0 3.777211 0 0 -0.101106 0 4.016126 0 0 -0.10267 0 4.038428 0 0 -0.092601 -0.10015 0 4.001245 0
119
+ C C71 1 0.93894512 0.26267751 0.79469387 1 0 -0.085349 0 3.77729 0 0 -0.101117 0 4.016205 0 0 -0.102683 0 4.038517 0 0 -0.092604 -0.100161 0 4.001325 0
120
+ C C72 1 0.89347292 0.75458805 0.24337180 1 0 -0.069054 0 3.778074 0 0 -0.074957 0 4.015155 0 0 -0.077318 0 4.036921 0 0 -0.091803 -0.073593 0 4.000711 0
121
+ C C73 1 0.10653147 0.24540663 0.75662566 1 0 -0.069147 0 3.778123 0 0 -0.075055 0 4.015215 0 0 -0.077421 0 4.036979 0 0 -0.091873 -0.073692 0 4.000773 0
122
+ C C74 1 0.79280321 0.88859854 0.23992230 1 0 -0.081486 0 3.772153 0 0 -0.093528 0 4.01485 0 0 -0.094907 0 4.036213 0 0 -0.094091 -0.092468 0 4.000559 0
123
+ C C75 1 0.20719736 0.11139719 0.76007880 1 0 -0.081505 0 3.772068 0 0 -0.093519 0 4.014773 0 0 -0.094897 0 4.036137 0 0 -0.094084 -0.092458 0 4.000482 0
124
+ C C76 1 0.85980214 0.00565724 0.19725050 1 0 -0.065086 0 3.75148 0 0 -0.073408 0 3.993295 0 0 -0.075942 0 4.014461 0 0 -0.090351 -0.072057 0 3.979197 0
125
+ C C77 1 0.14019988 0.99433744 0.80274772 1 0 -0.064934 0 3.75146 0 0 -0.073254 0 3.993258 0 0 -0.075788 0 4.014421 0 0 -0.090296 -0.071903 0 3.979163 0
126
+ C C78 1 0.02707716 0.98838819 0.16179755 1 0 -0.07421 0 3.764147 0 0 -0.094226 0 4.003073 0 0 -0.095563 0 4.026892 0 0 -0.092482 -0.093034 0 3.986493 0
127
+ C C79 1 0.97291877 0.01161172 0.83820395 1 0 -0.074288 0 3.764262 0 0 -0.094313 0 4.003196 0 0 -0.095651 0 4.027018 0 0 -0.092521 -0.093119 0 3.986614 0
128
+ N N80 1 0.77301845 0.65387656 0.81828550 1 0 -0.335588 0 3.245878 0 0 -0.258325 0 3.512789 0 0 -0.275767 0 3.52806 0 0 -0.342373 -0.246677 0 3.502399 0
129
+ N N81 1 0.22697666 0.34612647 0.18171096 1 0 -0.335604 0 3.245698 0 0 -0.258345 0 3.512687 0 0 -0.275781 0 3.527956 0 0 -0.3424 -0.246698 0 3.502303 0
130
+ Cl Cl82 1 0.37097777 0.60996412 0.85754532 1 0 -0.577636 0 1.022234 0 0 -0.504438 0 1.334143 0 0 -0.52155 0 1.30836 0 0 -0.331366 -0.494037 0 1.352036 0
131
+ Cl Cl83 1 0.62901907 0.39003684 0.14245560 1 0 -0.577659 0 1.022249 0 0 -0.504447 0 1.334144 0 0 -0.521559 0 1.308361 0 0 -0.331358 -0.49405 0 1.35204 0
qmof_database/relaxed_structures/qmof-8a9ad79.cif ADDED
@@ -0,0 +1,155 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_UH10C7N2O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.68262158
5
+ _cell_length_b 10.03810104
6
+ _cell_length_c 14.73137954
7
+ _cell_angle_alpha 90.00132664
8
+ _cell_angle_beta 104.47339921
9
+ _cell_angle_gamma 89.99685946
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural UH10C7N2O7
12
+ _chemical_formula_sum 'U4 H40 C28 N8 O28'
13
+ _cell_volume 1100.01373839
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ U U0 1 0.44479927 0.90750873 0.16539175 1 0 2.468304 0 4.161983 0 0 2.530906 0 4.821625 0 0 2.642343 0 4.782707 0 0 2.19401 2.451281 0 4.85124 0
49
+ U U1 1 0.55520573 0.40756014 0.33461337 1 0 2.468409 0 4.162719 0 0 2.53121 0 4.822016 0 0 2.642392 0 4.783483 0 0 2.194206 2.451682 0 4.851413 0
50
+ U U2 1 0.55518434 0.09248514 0.83459479 1 0 2.468577 0 4.161952 0 0 2.530951 0 4.821783 0 0 2.642621 0 4.782544 0 0 2.194101 2.451516 0 4.851091 0
51
+ U U3 1 0.44479677 0.59247058 0.66538441 1 0 2.468279 0 4.163011 0 0 2.53112 0 4.822096 0 0 2.642274 0 4.783615 0 0 2.194254 2.451292 0 4.852001 0
52
+ H H4 1 0.67544962 0.13062699 0.46619209 1 0 0.317579 0 0.895426 0 0 0.300186 0 0.956314 0 0 0.307951 0 0.950436 0 0 0.322946 0.294678 0 0.960552 0
53
+ H H5 1 0.32454856 0.63063195 0.03379018 1 0 0.317528 0 0.895689 0 0 0.300196 0 0.956477 0 0 0.307959 0 0.95061 0 0 0.323022 0.294684 0 0.960715 0
54
+ H H6 1 0.32458250 0.86936090 0.53381560 1 0 0.317639 0 0.895542 0 0 0.300295 0 0.956367 0 0 0.308058 0 0.950495 0 0 0.323018 0.294784 0 0.960604 0
55
+ H H7 1 0.67546854 0.36935494 0.96618708 1 0 0.317535 0 0.895595 0 0 0.30029 0 0.956289 0 0 0.308051 0 0.950417 0 0 0.323012 0.294785 0 0.960525 0
56
+ H H8 1 0.69951575 0.75507855 0.36581727 1 0 0.321948 0 0.89832 0 0 0.307688 0 0.956159 0 0 0.314675 0 0.950573 0 0 0.323834 0.302902 0 0.960093 0
57
+ H H9 1 0.30054413 0.25510895 0.13420948 1 0 0.321599 0 0.898599 0 0 0.307407 0 0.956416 0 0 0.314396 0 0.950834 0 0 0.323773 0.302623 0 0.960348 0
58
+ H H10 1 0.30052982 0.24490934 0.63419283 1 0 0.321782 0 0.898457 0 0 0.30749 0 0.956373 0 0 0.314474 0 0.95079 0 0 0.323776 0.3027 0 0.960327 0
59
+ H H11 1 0.69945436 0.74490085 0.86579118 1 0 0.32164 0 0.8985 0 0 0.307406 0 0.956386 0 0 0.3144 0 0.950799 0 0 0.323747 0.302618 0 0.960324 0
60
+ H H12 1 0.06342945 0.57681013 0.24462149 1 0 0.11996 0 0.910649 0 0 0.13605 0 0.96434 0 0 0.138494 0 0.963374 0 0 0.116412 0.134334 0 0.96513 0
61
+ H H13 1 0.93658731 0.07683484 0.25537861 1 0 0.119956 0 0.9108 0 0 0.136008 0 0.964516 0 0 0.138463 0 0.963536 0 0 0.116351 0.134286 0 0.965301 0
62
+ H H14 1 0.93659986 0.42318274 0.75537158 1 0 0.119891 0 0.9109 0 0 0.135976 0 0.964575 0 0 0.138427 0 0.963602 0 0 0.116348 0.134268 0 0.965367 0
63
+ H H15 1 0.06345014 0.92313512 0.74462434 1 0 0.120026 0 0.910617 0 0 0.135982 0 0.964425 0 0 0.13843 0 0.963451 0 0 0.116389 0.134259 0 0.96521 0
64
+ H H16 1 0.92046425 0.71454123 0.24252432 1 0 0.132268 0 0.914536 0 0 0.15101 0 0.963978 0 0 0.153079 0 0.963305 0 0 0.119042 0.149655 0 0.964606 0
65
+ H H17 1 0.07955503 0.21454428 0.25745314 1 0 0.13221 0 0.914908 0 0 0.150893 0 0.964379 0 0 0.152964 0 0.963698 0 0 0.119033 0.149529 0 0.965011 0
66
+ H H18 1 0.07945604 0.28541777 0.75743712 1 0 0.132364 0 0.914267 0 0 0.15115 0 0.96361 0 0 0.153224 0 0.962931 0 0 0.119151 0.149804 0 0.964243 0
67
+ H H19 1 0.92048349 0.78541273 0.74251532 1 0 0.132284 0 0.914741 0 0 0.150992 0 0.964162 0 0 0.153064 0 0.963485 0 0 0.11901 0.149624 0 0.964798 0
68
+ H H20 1 0.08673647 0.77575242 0.40754718 1 0 0.1081 0 0.943337 0 0 0.120651 0 1.007856 0 0 0.122884 0 1.007421 0 0 0.105494 0.119064 0 1.008199 0
69
+ H H21 1 0.91318859 0.27574070 0.09242187 1 0 0.108128 0 0.942846 0 0 0.120655 0 1.007499 0 0 0.122892 0 1.007056 0 0 0.10548 0.11907 0 1.007841 0
70
+ H H22 1 0.91319186 0.22426535 0.59241258 1 0 0.108162 0 0.942922 0 0 0.120706 0 1.007565 0 0 0.122947 0 1.007113 0 0 0.105548 0.119118 0 1.007909 0
71
+ H H23 1 0.08676549 0.72421132 0.90756699 1 0 0.108045 0 0.943213 0 0 0.120568 0 1.007751 0 0 0.122796 0 1.007314 0 0 0.105447 0.118962 0 1.008117 0
72
+ H H24 1 0.99581184 0.61397748 0.39989529 1 0 0.135979 0 0.922494 0 0 0.156117 0 0.970815 0 0 0.158218 0 0.969925 0 0 0.121268 0.154715 0 0.971563 0
73
+ H H25 1 0.00418782 0.11401122 0.10012900 1 0 0.135886 0 0.922423 0 0 0.156109 0 0.970709 0 0 0.158214 0 0.969814 0 0 0.121328 0.154713 0 0.971458 0
74
+ H H26 1 0.00415573 0.38600642 0.60010073 1 0 0.135876 0 0.922207 0 0 0.156146 0 0.970474 0 0 0.158254 0 0.969569 0 0 0.121318 0.154743 0 0.97123 0
75
+ H H27 1 0.99578778 0.88596072 0.89986330 1 0 0.135975 0 0.922529 0 0 0.156101 0 0.970842 0 0 0.158201 0 0.969936 0 0 0.121267 0.154708 0 0.971584 0
76
+ H H28 1 0.90230209 0.75689530 0.53913714 1 0 0.086131 0 0.940777 0 0 0.10242 0 0.997477 0 0 0.103764 0 0.997154 0 0 0.110046 0.101362 0 0.997873 0
77
+ H H29 1 0.09776493 0.25688955 0.96089502 1 0 0.086208 0 0.940508 0 0 0.102263 0 0.997422 0 0 0.103619 0 0.997097 0 0 0.110032 0.101217 0 0.997812 0
78
+ H H30 1 0.09772871 0.24308661 0.46087310 1 0 0.086361 0 0.940761 0 0 0.10242 0 0.997649 0 0 0.10378 0 0.997331 0 0 0.110072 0.101358 0 0.998044 0
79
+ H H31 1 0.90225368 0.74309635 0.03910212 1 0 0.086182 0 0.940444 0 0 0.102284 0 0.997348 0 0 0.103629 0 0.997021 0 0 0.109999 0.101228 0 0.997755 0
80
+ H H32 1 0.66614504 0.75612009 0.53055129 1 0 0.072956 0 0.953774 0 0 0.081312 0 1.024184 0 0 0.082428 0 1.023588 0 0 0.110405 0.080539 0 1.024623 0
81
+ H H33 1 0.33388422 0.25613259 0.96945565 1 0 0.073095 0 0.953827 0 0 0.081435 0 1.02417 0 0 0.082562 0 1.023585 0 0 0.110468 0.080663 0 1.024618 0
82
+ H H34 1 0.33388708 0.24386680 0.46945572 1 0 0.073044 0 0.953822 0 0 0.081353 0 1.024178 0 0 0.082481 0 1.023598 0 0 0.110438 0.080577 0 1.024614 0
83
+ H H35 1 0.66611961 0.74386825 0.03054163 1 0 0.072989 0 0.953826 0 0 0.081313 0 1.024212 0 0 0.082428 0 1.02362 0 0 0.11042 0.080542 0 1.024657 0
84
+ H H36 1 0.72606271 0.96686919 0.60938328 1 0 0.09036 0 0.929906 0 0 0.103653 0 0.991479 0 0 0.104532 0 0.991256 0 0 0.116009 0.102955 0 0.991787 0
85
+ H H37 1 0.27393060 0.46684966 0.89061216 1 0 0.090343 0 0.929976 0 0 0.103709 0 0.991425 0 0 0.104592 0 0.9912 0 0 0.11601 0.10302 0 0.991724 0
86
+ H H38 1 0.27396944 0.03312168 0.39062781 1 0 0.090447 0 0.929877 0 0 0.103669 0 0.991489 0 0 0.104579 0 0.991236 0 0 0.116057 0.102943 0 0.991831 0
87
+ H H39 1 0.72605568 0.53313524 0.10937268 1 0 0.090517 0 0.92983 0 0 0.103759 0 0.991402 0 0 0.104638 0 0.991178 0 0 0.116059 0.103055 0 0.991721 0
88
+ H H40 1 0.92839402 0.98947217 0.57232817 1 0 0.052744 0 0.933853 0 0 0.06778 0 0.998874 0 0 0.067799 0 0.999374 0 0 0.098789 0.067686 0 0.998604 0
89
+ H H41 1 0.07159376 0.48945643 0.92767235 1 0 0.052854 0 0.933956 0 0 0.067827 0 0.999018 0 0 0.067856 0 0.99951 0 0 0.09882 0.067735 0 0.99875 0
90
+ H H42 1 0.07164218 0.01051173 0.42768480 1 0 0.052707 0 0.933828 0 0 0.067702 0 0.998931 0 0 0.067731 0 0.999433 0 0 0.098734 0.067611 0 0.998657 0
91
+ H H43 1 0.92840735 0.51053046 0.07231983 1 0 0.052882 0 0.93377 0 0 0.067849 0 0.998833 0 0 0.067853 0 0.999354 0 0 0.098788 0.067758 0 0.998561 0
92
+ C C44 1 0.18731865 0.76267121 0.23603094 1 0 0.694214 0 3.814257 0 0 0.659064 0 4.121236 0 0 0.694916 0 4.114262 0 0 0.211553 0.634616 0 4.124702 0
93
+ C C45 1 0.81281817 0.26267951 0.26410626 1 0 0.694692 0 3.813504 0 0 0.65912 0 4.121125 0 0 0.694972 0 4.114123 0 0 0.21138 0.634684 0 4.124567 0
94
+ C C46 1 0.81258462 0.23740434 0.76398399 1 0 0.693711 0 3.815599 0 0 0.658853 0 4.122087 0 0 0.694741 0 4.115091 0 0 0.211248 0.634413 0 4.125566 0
95
+ C C47 1 0.18726543 0.73730240 0.73595623 1 0 0.694937 0 3.812776 0 0 0.659379 0 4.120347 0 0 0.695264 0 4.113292 0 0 0.21152 0.634922 0 4.123798 0
96
+ C C48 1 0.05794191 0.67781986 0.27262748 1 0 -0.234801 0 3.654364 0 0 -0.269539 0 3.891719 0 0 -0.273984 0 3.89827 0 0 -0.150562 -0.266686 0 3.887347 0
97
+ C C49 1 0.94207887 0.17785236 0.22739101 1 0 -0.23516 0 3.654744 0 0 -0.269561 0 3.892104 0 0 -0.274015 0 3.898678 0 0 -0.150458 -0.266684 0 3.887684 0
98
+ C C50 1 0.94200138 0.32217898 0.72735524 1 0 -0.235052 0 3.654531 0 0 -0.269735 0 3.891695 0 0 -0.274209 0 3.898274 0 0 -0.150595 -0.266902 0 3.887333 0
99
+ C C51 1 0.05794114 0.82212059 0.77261242 1 0 -0.235336 0 3.654784 0 0 -0.269738 0 3.892086 0 0 -0.274208 0 3.898652 0 0 -0.150486 -0.266839 0 3.887651 0
100
+ C C52 1 0.09774163 0.67622093 0.37918177 1 0 -0.254461 0 3.670373 0 0 -0.297826 0 3.911939 0 0 -0.303685 0 3.918114 0 0 -0.155587 -0.293664 0 3.907607 0
101
+ C C53 1 0.90221340 0.17622558 0.12083030 1 0 -0.254187 0 3.669646 0 0 -0.297636 0 3.911437 0 0 -0.30349 0 3.917605 0 0 -0.155664 -0.293466 0 3.907131 0
102
+ C C54 1 0.90220033 0.32378887 0.62080282 1 0 -0.253771 0 3.669898 0 0 -0.297569 0 3.911788 0 0 -0.303411 0 3.917966 0 0 -0.155573 -0.293386 0 3.907493 0
103
+ C C55 1 0.09774747 0.82373242 0.87916690 1 0 -0.254664 0 3.669867 0 0 -0.297819 0 3.911408 0 0 -0.303709 0 3.917489 0 0 -0.155553 -0.293609 0 3.907136 0
104
+ C C56 1 0.27721179 0.61712413 0.42721081 1 0 0.787171 0 3.735374 0 0 0.758487 0 4.025612 0 0 0.799859 0 4.009215 0 0 0.266014 0.729595 0 4.036262 0
105
+ C C57 1 0.72282526 0.11703407 0.07281357 1 0 0.787033 0 3.735088 0 0 0.758237 0 4.025564 0 0 0.799622 0 4.00917 0 0 0.265964 0.729265 0 4.036346 0
106
+ C C58 1 0.72279883 0.38294943 0.57279480 1 0 0.78614 0 3.735507 0 0 0.757904 0 4.025263 0 0 0.799241 0 4.008924 0 0 0.265811 0.728948 0 4.036007 0
107
+ C C59 1 0.27716232 0.88292891 0.92716601 1 0 0.788522 0 3.734009 0 0 0.7593 0 4.02487 0 0 0.80088 0 4.00815 0 0 0.26612 0.730238 0 4.035816 0
108
+ C C60 1 0.67149464 0.95693942 0.38914519 1 0 0.740805 0 3.864707 0 0 0.680712 0 4.168618 0 0 0.71907 0 4.159873 0 0 0.353071 0.654487 0 4.173757 0
109
+ C C61 1 0.32851909 0.45697384 0.11086047 1 0 0.740763 0 3.864931 0 0 0.680624 0 4.168991 0 0 0.71898 0 4.160246 0 0 0.352909 0.654397 0 4.17413 0
110
+ C C62 1 0.32853881 0.04304946 0.61085996 1 0 0.741179 0 3.864886 0 0 0.68081 0 4.169136 0 0 0.719171 0 4.160393 0 0 0.353106 0.654593 0 4.174276 0
111
+ C C63 1 0.67143096 0.54303696 0.88912720 1 0 0.741215 0 3.864293 0 0 0.68116 0 4.168263 0 0 0.719526 0 4.159502 0 0 0.353216 0.654926 0 4.173403 0
112
+ C C64 1 0.77619789 0.81134605 0.51261885 1 0 0.033552 0 3.581631 0 0 -0.021657 0 3.842777 0 0 -0.018034 0 3.853056 0 0 -0.051445 -0.023961 0 3.835573 0
113
+ C C65 1 0.22385861 0.31134984 0.98740399 1 0 0.033396 0 3.581709 0 0 -0.021537 0 3.842762 0 0 -0.017965 0 3.853112 0 0 -0.051293 -0.023865 0 3.835595 0
114
+ C C66 1 0.22384097 0.18864882 0.48739175 1 0 0.033167 0 3.58172 0 0 -0.021773 0 3.842697 0 0 -0.018213 0 3.853056 0 0 -0.051466 -0.024058 0 3.835478 0
115
+ C C67 1 0.77614118 0.68864403 0.01259141 1 0 0.033566 0 3.581618 0 0 -0.021424 0 3.842691 0 0 -0.0178 0 3.852987 0 0 -0.051229 -0.023748 0 3.835504 0
116
+ C C68 1 0.78763059 0.95528502 0.55033782 1 0 0.040561 0 3.592145 0 0 -0.018497 0 3.860563 0 0 -0.013977 0 3.871134 0 0 -0.049537 -0.021445 0 3.853183 0
117
+ C C69 1 0.21236219 0.45528602 0.94966009 1 0 0.040389 0 3.592148 0 0 -0.018591 0 3.860324 0 0 -0.014066 0 3.870914 0 0 -0.049523 -0.021547 0 3.852956 0
118
+ C C70 1 0.21240557 0.04470286 0.44967107 1 0 0.040524 0 3.592052 0 0 -0.018451 0 3.860392 0 0 -0.013962 0 3.871007 0 0 -0.049532 -0.021383 0 3.853012 0
119
+ C C71 1 0.78762950 0.54470286 0.05032884 1 0 0.04011 0 3.592207 0 0 -0.018717 0 3.860431 0 0 -0.014185 0 3.870995 0 0 -0.049603 -0.021653 0 3.853058 0
120
+ N N72 1 0.68933009 0.02963850 0.46796142 1 0 -0.455113 0 3.200003 0 0 -0.398527 0 3.449607 0 0 -0.419353 0 3.453248 0 0 -0.414975 -0.384221 0 3.446861 0
121
+ N N73 1 0.31065903 0.52965096 0.03204119 1 0 -0.45525 0 3.20038 0 0 -0.398657 0 3.449945 0 0 -0.419485 0 3.453597 0 0 -0.415067 -0.384335 0 3.447184 0
122
+ N N74 1 0.31071414 0.97034938 0.53204850 1 0 -0.455173 0 3.199919 0 0 -0.39862 0 3.449654 0 0 -0.419442 0 3.453309 0 0 -0.415031 -0.384304 0 3.446893 0
123
+ N N75 1 0.68931791 0.47034191 0.96795128 1 0 -0.455312 0 3.200007 0 0 -0.398962 0 3.449647 0 0 -0.419788 0 3.45328 0 0 -0.415208 -0.384653 0 3.446904 0
124
+ N N76 1 0.73726581 0.83284522 0.41110090 1 0 -0.487858 0 3.217488 0 0 -0.435831 0 3.47123 0 0 -0.457149 0 3.475868 0 0 -0.423603 -0.421189 0 3.467607 0
125
+ N N77 1 0.26281022 0.33288066 0.08892099 1 0 -0.487448 0 3.217405 0 0 -0.435603 0 3.471301 0 0 -0.456905 0 3.475962 0 0 -0.423648 -0.420961 0 3.467689 0
126
+ N N78 1 0.26278785 0.16713669 0.58891295 1 0 -0.487815 0 3.21767 0 0 -0.435713 0 3.47143 0 0 -0.457008 0 3.476087 0 0 -0.423683 -0.421087 0 3.467808 0
127
+ N N79 1 0.73718289 0.66712516 0.91107831 1 0 -0.487621 0 3.217182 0 0 -0.435754 0 3.471053 0 0 -0.45709 0 3.47571 0 0 -0.423735 -0.421096 0 3.467422 0
128
+ O O80 1 0.29712842 0.05177383 0.13869741 1 0 -0.730765 0 1.575842 0 0 -0.735215 0 1.860993 0 0 -0.756557 0 1.846677 0 0 -0.754544 -0.722093 0 1.871924 0
129
+ O O81 1 0.70290515 0.55181485 0.36134179 1 0 -0.730956 0 1.57587 0 0 -0.735412 0 1.86101 0 0 -0.756709 0 1.846744 0 0 -0.75446 -0.7223 0 1.871911 0
130
+ O O82 1 0.70289878 0.94821904 0.86136463 1 0 -0.731094 0 1.575565 0 0 -0.735427 0 1.860679 0 0 -0.756839 0 1.846328 0 0 -0.754378 -0.722336 0 1.871562 0
131
+ O O83 1 0.29716723 0.44821587 0.63866156 1 0 -0.73088 0 1.576642 0 0 -0.735359 0 1.861832 0 0 -0.756647 0 1.847576 0 0 -0.754675 -0.722181 0 1.872789 0
132
+ O O84 1 0.59302153 0.76426577 0.18850708 1 0 -0.708596 0 1.573028 0 0 -0.717266 0 1.868467 0 0 -0.737293 0 1.854164 0 0 -0.750408 -0.705234 0 1.879483 0
133
+ O O85 1 0.40695631 0.26437343 0.31141697 1 0 -0.708633 0 1.573576 0 0 -0.717349 0 1.868956 0 0 -0.737316 0 1.854696 0 0 -0.750636 -0.705339 0 1.87997 0
134
+ O O86 1 0.40688662 0.23565837 0.81144805 1 0 -0.708457 0 1.573233 0 0 -0.717136 0 1.868797 0 0 -0.737217 0 1.854453 0 0 -0.750594 -0.705136 0 1.879769 0
135
+ O O87 1 0.59307003 0.73568718 0.68854111 1 0 -0.708631 0 1.572874 0 0 -0.717402 0 1.86828 0 0 -0.737388 0 1.854033 0 0 -0.750374 -0.705307 0 1.879317 0
136
+ O O88 1 0.30965722 0.83030789 0.29216784 1 0 -0.638325 0 1.943564 0 0 -0.617502 0 2.193159 0 0 -0.650349 0 2.190292 0 0 -0.343323 -0.593972 0 2.193968 0
137
+ O O89 1 0.69051561 0.33039912 0.20801170 1 0 -0.63826 0 1.943337 0 0 -0.617596 0 2.193491 0 0 -0.650425 0 2.190619 0 0 -0.343726 -0.594082 0 2.194318 0
138
+ O O90 1 0.69043162 0.16959831 0.70787835 1 0 -0.638025 0 1.94423 0 0 -0.617266 0 2.193622 0 0 -0.65015 0 2.190748 0 0 -0.343359 -0.593765 0 2.19444 0
139
+ O O91 1 0.30958559 0.66960670 0.79206866 1 0 -0.638391 0 1.942977 0 0 -0.617582 0 2.192917 0 0 -0.650424 0 2.190042 0 0 -0.3436 -0.594033 0 2.193757 0
140
+ O O92 1 0.33702225 0.52161110 0.38728523 1 0 -0.675018 0 2.067011 0 0 -0.662079 0 2.343171 0 0 -0.69805 0 2.333719 0 0 -0.370296 -0.636056 0 2.348719 0
141
+ O O93 1 0.66306584 0.02153986 0.11276524 1 0 -0.674686 0 2.066365 0 0 -0.661651 0 2.342583 0 0 -0.697649 0 2.333121 0 0 -0.370249 -0.635597 0 2.348177 0
142
+ O O94 1 0.66305570 0.47847741 0.61274259 1 0 -0.674403 0 2.066523 0 0 -0.66162 0 2.342542 0 0 -0.69757 0 2.33313 0 0 -0.370257 -0.635531 0 2.348125 0
143
+ O O95 1 0.33690264 0.97839423 0.88717794 1 0 -0.675486 0 2.065947 0 0 -0.66227 0 2.342336 0 0 -0.698373 0 2.332736 0 0 -0.370378 -0.636216 0 2.347978 0
144
+ O O96 1 0.17696434 0.76738796 0.14792214 1 0 -0.65096 0 1.966707 0 0 -0.638664 0 2.223559 0 0 -0.671089 0 2.219763 0 0 -0.356904 -0.615334 0 2.224946 0
145
+ O O97 1 0.82319766 0.26730517 0.35221293 1 0 -0.651248 0 1.966281 0 0 -0.638656 0 2.223025 0 0 -0.671005 0 2.219199 0 0 -0.356544 -0.615368 0 2.224426 0
146
+ O O98 1 0.82275212 0.23290577 0.85207629 1 0 -0.650871 0 1.967231 0 0 -0.638658 0 2.223878 0 0 -0.671099 0 2.220037 0 0 -0.356736 -0.615376 0 2.2253 0
147
+ O O99 1 0.17692356 0.73266478 0.64785167 1 0 -0.651241 0 1.966243 0 0 -0.638828 0 2.223237 0 0 -0.671206 0 2.219385 0 0 -0.356902 -0.615489 0 2.224649 0
148
+ O O100 1 0.60406735 0.00062609 0.30667844 1 0 -0.678696 0 2.07414 0 0 -0.670337 0 2.365641 0 0 -0.702876 0 2.357136 0 0 -0.378088 -0.646372 0 2.370109 0
149
+ O O101 1 0.39593448 0.50070022 0.19332263 1 0 -0.678478 0 2.073959 0 0 -0.670129 0 2.365558 0 0 -0.702593 0 2.356989 0 0 -0.377801 -0.646181 0 2.370019 0
150
+ O O102 1 0.39596609 0.99933490 0.69332467 1 0 -0.678866 0 2.074261 0 0 -0.670341 0 2.365928 0 0 -0.702884 0 2.357329 0 0 -0.378062 -0.646404 0 2.370381 0
151
+ O O103 1 0.60397938 0.49933947 0.80667464 1 0 -0.678657 0 2.074416 0 0 -0.670258 0 2.36594 0 0 -0.702708 0 2.357338 0 0 -0.377923 -0.646292 0 2.370498 0
152
+ O O104 1 0.35928743 0.66142399 0.50802746 1 0 -0.688029 0 2.065063 0 0 -0.673124 0 2.341904 0 0 -0.707578 0 2.331043 0 0 -0.369643 -0.647662 0 2.348132 0
153
+ O O105 1 0.64070516 0.16125997 0.99195904 1 0 -0.688242 0 2.065265 0 0 -0.673232 0 2.342124 0 0 -0.707837 0 2.331358 0 0 -0.369602 -0.647761 0 2.348322 0
154
+ O O106 1 0.64064649 0.33868245 0.49195881 1 0 -0.687905 0 2.065304 0 0 -0.673046 0 2.341761 0 0 -0.707584 0 2.331123 0 0 -0.369512 -0.647571 0 2.347941 0
155
+ O O107 1 0.35926626 0.83875182 0.00801507 1 0 -0.688574 0 2.065145 0 0 -0.673515 0 2.342276 0 0 -0.708107 0 2.331323 0 0 -0.369612 -0.648002 0 2.348573 0
qmof_database/relaxed_structures/qmof-8af21c9.cif ADDED
@@ -0,0 +1,126 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu2H22WC14(SN)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.10304036
5
+ _cell_length_b 9.14504322
6
+ _cell_length_c 13.57392140
7
+ _cell_angle_alpha 86.27074440
8
+ _cell_angle_beta 82.14414825
9
+ _cell_angle_gamma 65.77198127
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu2H22WC14(SN)4
12
+ _chemical_formula_sum 'Cu4 H44 W2 C28 S8 N8'
13
+ _cell_volume 1020.74601314
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ Cu Cu0 1 0.55199059 0.77980825 0.64762006 1 0 0.435066 0.299637 0 2.726137 0
34
+ Cu Cu1 1 0.44800840 0.22018993 0.35237906 1 0 0.435085 0.29968 0 2.726122 0
35
+ Cu Cu2 1 0.25953214 0.44705379 0.85501807 1 0 0.442353 0.322293 0 2.695717 0
36
+ Cu Cu3 1 0.74046907 0.55294440 0.14498306 1 0 0.442383 0.322387 0 2.695639 0
37
+ H H4 1 0.41613376 0.11532462 0.69688470 1 0 0.081941 0.133894 0 1.039075 0
38
+ H H5 1 0.58386042 0.88467718 0.30311617 1 0 0.081968 0.133937 0 1.039078 0
39
+ H H6 1 0.45226239 0.28634234 0.64965892 1 0 0.081049 0.124692 0 1.063083 0
40
+ H H7 1 0.54773291 0.71365946 0.35034259 1 0 0.081064 0.124733 0 1.06302 0
41
+ H H8 1 0.57456439 0.15563413 0.73516149 1 0 0.087856 0.132882 0 1.014198 0
42
+ H H9 1 0.42543521 0.84436525 0.26483825 1 0 0.087859 0.132859 0 1.014179 0
43
+ H H10 1 0.72208388 0.22884985 0.50394329 1 0 0.09827 0.147741 0 1.035264 0
44
+ H H11 1 0.27791338 0.77114716 0.49605974 1 0 0.098263 0.14771 0 1.035264 0
45
+ H H12 1 0.05012363 0.85257418 0.37876518 1 0 0.093788 0.139718 0 1.00897 0
46
+ H H13 1 0.94987179 0.14743002 0.62123620 1 0 0.093768 0.139687 0 1.008975 0
47
+ H H14 1 0.95798107 0.06222926 0.35403420 1 0 0.094889 0.151537 0 1.001432 0
48
+ H H15 1 0.04201533 0.93777253 0.64596573 1 0 0.094891 0.151525 0 1.001396 0
49
+ H H16 1 0.89320059 0.93227822 0.29933032 1 0 0.086987 0.134456 0 1.036726 0
50
+ H H17 1 0.10680296 0.06772234 0.70066827 1 0 0.086982 0.134451 0 1.036705 0
51
+ H H18 1 0.87214053 0.69363317 0.37835443 1 0 0.111846 0.098125 0 0.987191 0
52
+ H H19 1 0.12785315 0.30636981 0.62164423 1 0 0.111826 0.098085 0 0.987303 0
53
+ H H20 1 0.73157897 0.65343002 0.46674015 1 0 0.100964 0.095398 0 1.022874 0
54
+ H H21 1 0.26841583 0.34657296 0.53325914 1 0 0.10097 0.095425 0 1.022827 0
55
+ H H22 1 0.92040361 0.59530804 0.59632205 1 0 0.084591 0.087425 0 1.005805 0
56
+ H H23 1 0.07959501 0.40469371 0.40367400 1 0 0.084591 0.08743 0 1.005792 0
57
+ H H24 1 0.06470066 0.62934908 0.50758837 1 0 0.085388 0.092868 0 0.995764 0
58
+ H H25 1 0.93529956 0.37065147 0.49240758 1 0 0.085364 0.092857 0 0.995839 0
59
+ H H26 1 0.94668275 0.50920328 0.80226940 1 0 0.081595 0.132043 0 1.045567 0
60
+ H H27 1 0.05332805 0.49078768 0.19772896 1 0 0.081589 0.132038 0 1.045581 0
61
+ H H28 1 0.78423355 0.45217757 0.85047384 1 0 0.082077 0.137973 0 1.053398 0
62
+ H H29 1 0.21577307 0.54781819 0.14952321 1 0 0.082098 0.138078 0 1.053331 0
63
+ H H30 1 0.94507712 0.32642261 0.76680282 1 0 0.090523 0.135125 0 1.011788 0
64
+ H H31 1 0.05493430 0.67356955 0.23319468 1 0 0.090514 0.135092 0 1.011756 0
65
+ H H32 1 0.85268195 0.20954514 0.00015513 1 0 0.10543 0.150995 0 1.014217 0
66
+ H H33 1 0.14732222 0.79045664 0.99984555 1 0 0.105427 0.150978 0 1.01418 0
67
+ H H34 1 0.99185104 0.05505424 0.16178655 1 0 0.093594 0.14593 0 1.021127 0
68
+ H H35 1 0.00814549 0.94494996 0.83821620 1 0 0.09359 0.145917 0 1.0212 0
69
+ H H36 1 0.12278313 0.12997992 0.20447005 1 0 0.092256 0.139088 0 1.005401 0
70
+ H H37 1 0.87721674 0.87002429 0.79553387 1 0 0.092246 0.139055 0 1.005471 0
71
+ H H38 1 0.20517940 0.95555013 0.12943607 1 0 0.094777 0.138998 0 1.008416 0
72
+ H H39 1 0.79481984 0.04445286 0.87056575 1 0 0.094773 0.138988 0 1.008413 0
73
+ H H40 1 0.33659535 0.18071696 0.12773706 1 0 0.106883 0.09252 0 1.003729 0
74
+ H H41 1 0.66341078 0.81928001 0.87226292 1 0 0.106867 0.092476 0 1.003761 0
75
+ H H42 1 0.35844236 0.32785171 0.04340613 1 0 0.099075 0.090373 0 1.032902 0
76
+ H H43 1 0.64156142 0.67214287 0.95659345 1 0 0.099065 0.090367 0 1.032893 0
77
+ H H44 1 0.60253570 0.09201528 0.01739598 1 0 0.086457 0.098423 0 1.003166 0
78
+ H H45 1 0.39746760 0.90798049 0.98260285 1 0 0.08643 0.09835 0 1.003209 0
79
+ H H46 1 0.49910538 0.11632743 0.91225907 1 0 0.083762 0.081204 0 1.021202 0
80
+ H H47 1 0.50089631 0.88366956 0.08774207 1 0 0.083749 0.081173 0 1.021195 0
81
+ W W48 1 0.41399247 0.60643618 0.75132542 1 0 0.884174 0.881762 0 5.796972 0
82
+ W W49 1 0.58600997 0.39356440 0.24867548 1 0 0.884189 0.881824 0 5.796906 0
83
+ C C50 1 0.50996199 0.15990204 0.67143755 1 0 -0.24919 -0.444252 0 3.969323 0
84
+ C C51 1 0.49003601 0.84009855 0.32856376 1 0 -0.24925 -0.444312 0 3.969371 0
85
+ C C52 1 0.62378578 0.06404263 0.58742947 1 0 0.095141 0.277131 0 4.0043 0
86
+ C C53 1 0.37621112 0.93595797 0.41257194 1 0 0.095147 0.277066 0 4.004521 0
87
+ C C54 1 0.80968888 0.97755001 0.45402209 1 0 0.103673 0.217034 0 3.989697 0
88
+ C C55 1 0.19030899 0.02244818 0.54597788 1 0 0.10365 0.216926 0 3.989934 0
89
+ C C56 1 0.71973513 0.11122591 0.51331886 1 0 -0.125405 -0.358414 0 3.981137 0
90
+ C C57 1 0.28026288 0.88877469 0.48668319 1 0 -0.12542 -0.358359 0 3.981336 0
91
+ C C58 1 0.93507707 0.95356006 0.36707516 1 0 -0.238852 -0.441142 0 3.969701 0
92
+ C C59 1 0.06491933 0.04644172 0.63292478 1 0 -0.238836 -0.44107 0 3.969603 0
93
+ C C60 1 0.83009859 0.69466842 0.45812795 1 0 -0.056712 -0.083706 0 3.907815 0
94
+ C C61 1 0.16989621 0.30533456 0.54187134 1 0 -0.056657 -0.083631 0 3.90789 0
95
+ C C62 1 0.96683487 0.58655494 0.51669180 1 0 -0.169668 -0.160062 0 3.936623 0
96
+ C C63 1 0.03316326 0.41344802 0.48330571 1 0 -0.169655 -0.160129 0 3.936665 0
97
+ C C64 1 0.91566054 0.40859440 0.82925123 1 0 -0.245255 -0.435245 0 3.94415 0
98
+ C C65 1 0.08434608 0.59140135 0.17074508 1 0 -0.245254 -0.435315 0 3.944196 0
99
+ C C66 1 0.00471688 0.32491189 0.91444143 1 0 0.093443 0.271362 0 4.019284 0
100
+ C C67 1 0.99528778 0.67508866 0.08555484 1 0 0.093459 0.271452 0 4.01928 0
101
+ C C68 1 0.96177688 0.23202149 0.98984015 1 0 -0.124231 -0.358187 0 3.980763 0
102
+ C C69 1 0.03822373 0.76798628 0.01015911 1 0 -0.124306 -0.358273 0 3.980667 0
103
+ C C70 1 0.08554842 0.17683926 0.05070892 1 0 0.103684 0.213593 0 3.994771 0
104
+ C C71 1 0.91444749 0.82316373 0.94929174 1 0 0.103681 0.213634 0 3.994725 0
105
+ C C72 1 0.10358350 0.07348654 0.14125475 1 0 -0.236564 -0.435738 0 3.967415 0
106
+ C C73 1 0.89641365 0.92651886 0.85874788 1 0 -0.236521 -0.435689 0 3.967519 0
107
+ C C74 1 0.34705864 0.21268305 0.04856461 1 0 -0.059809 -0.08709 0 3.904072 0
108
+ C C75 1 0.65294021 0.78731275 0.95143685 1 0 -0.05977 -0.087048 0 3.904064 0
109
+ C C76 1 0.49611458 0.08468121 0.99195894 1 0 -0.171958 -0.167237 0 3.932778 0
110
+ C C77 1 0.50388552 0.91531697 0.00804156 1 0 -0.171892 -0.16704 0 3.932698 0
111
+ S S78 1 0.37138223 0.85807007 0.78317614 1 0 -0.398316 -0.47965 0 2.546349 0
112
+ S S79 1 0.62861430 0.14193410 0.21682219 1 0 -0.398308 -0.479648 0 2.546351 0
113
+ S S80 1 0.60385994 0.52422655 0.62060736 1 0 -0.403358 -0.470604 0 2.50841 0
114
+ S S81 1 0.39613918 0.47577404 0.37939238 1 0 -0.403385 -0.470685 0 2.508384 0
115
+ S S82 1 0.18502521 0.59572008 0.71903396 1 0 -0.399228 -0.487934 0 2.546673 0
116
+ S S83 1 0.81497724 0.40428050 0.28096620 1 0 -0.399273 -0.48802 0 2.546724 0
117
+ S S84 1 0.49391200 0.44962743 0.88304511 1 0 -0.398926 -0.467303 0 2.61535 0
118
+ S S85 1 0.50609032 0.55037075 0.11695518 1 0 -0.398895 -0.467284 0 2.615315 0
119
+ N N86 1 0.65093394 0.90939158 0.57351693 1 0 -0.300037 -0.246288 0 3.526484 0
120
+ N N87 1 0.34905814 0.09061260 0.42648183 1 0 -0.300082 -0.246334 0 3.526746 0
121
+ N N88 1 0.76312184 0.85949096 0.49095481 1 0 -0.15467 0.099922 0 3.707402 0
122
+ N N89 1 0.23687123 0.14051083 0.50904470 1 0 -0.154597 0.100073 0 3.707569 0
123
+ N N90 1 0.14779390 0.32811433 0.92863191 1 0 -0.297991 -0.246032 0 3.511811 0
124
+ N N91 1 0.85221112 0.67188263 0.07136597 1 0 -0.297997 -0.246139 0 3.511899 0
125
+ N N92 1 0.19519021 0.23739363 0.01233595 1 0 -0.151379 0.104728 0 3.68247 0
126
+ N N93 1 0.80480681 0.76260936 0.98766461 1 0 -0.151371 0.104741 0 3.682579 0
qmof_database/relaxed_structures/qmof-8bc47d5.cif ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH4(C2O)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.18321335
5
+ _cell_length_b 11.70307620
6
+ _cell_length_c 13.13428094
7
+ _cell_angle_alpha 111.14035543
8
+ _cell_angle_beta 89.99978130
9
+ _cell_angle_gamma 89.99987827
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH4(C2O)4
12
+ _chemical_formula_sum 'Cu4 H16 C32 O16'
13
+ _cell_volume 743.10002797
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
+ Cu Cu0 1 0.20757578 0.55933816 0.53700803 1 0.912112 -0.669779 1.803712 -0.48 0.909711 -0.784405 2.203059 -0.621 1.007163 -0.875641 2.125635 -0.721 0.691915 0.84379 -0.683183 2.263167 -0.529
45
+ Cu Cu1 1 0.70757393 0.94066268 0.46299036 1 0.911915 0.669771 1.803698 0.48 0.909467 0.784393 2.203028 0.621 1.008326 0.875665 2.125118 0.721 0.691852 0.843688 0.683169 2.262998 0.529
46
+ Cu Cu2 1 0.79243176 0.44066045 0.46298948 1 0.912022 0.66979 1.803608 0.48 0.909587 0.784412 2.202935 0.621 1.027399 0.875658 2.090806 0.721 0.691878 0.843755 0.683173 2.262946 0.529
47
+ Cu Cu3 1 0.29242010 0.05934054 0.53701319 1 0.91215 -0.669799 1.80359 -0.48 0.90974 -0.784422 2.202903 -0.621 1.010182 -0.875686 2.123519 -0.721 0.691899 0.843715 -0.683161 2.263222 -0.529
48
+ H H4 1 0.19345015 0.93571161 0.99210632 1 0.085372 0.000128 0.952769 0.0 0.099497 8.7e-05 1.008312 0.0 0.101655 5.7e-05 1.008429 0.0 0.100459 0.098001 0.000104 1.008375 0.0
49
+ H H5 1 0.69342366 0.56429658 0.00789519 1 0.085376 -0.000127 0.952655 0.0 0.099423 -8.7e-05 1.008303 0.0 0.101581 -5.7e-05 1.008423 0.0 0.100456 0.09793 -0.000104 1.008346 0.0
50
+ H H6 1 0.80658054 0.06429160 0.00789570 1 0.085364 -0.000123 0.952633 0.0 0.09944 -8.7e-05 1.008238 0.0 0.101601 -5.7e-05 1.00835 0.0 0.100449 0.09795 -0.000105 1.008296 0.0
51
+ H H7 1 0.30655108 0.43571027 0.99210495 1 0.085403 0.000124 0.952757 0.0 0.099506 8.7e-05 1.008324 0.0 0.101666 5.7e-05 1.00844 0.0 0.100456 0.098006 0.000105 1.008386 0.0
52
+ H H8 1 0.20879692 0.00499653 0.83295536 1 0.100054 -0.000272 0.955155 0.0 0.109116 -0.000233 1.018624 0.0 0.112049 -0.000149 1.016834 0.0 0.104441 0.10702 -0.000288 1.019968 0.0
53
+ H H9 1 0.70876875 0.49501378 0.16705117 1 0.100052 0.00027 0.955107 0.0 0.109074 0.000233 1.018622 0.0 0.112033 0.000149 1.016766 0.0 0.104365 0.106974 0.000288 1.019969 0.0
54
+ H H10 1 0.79123762 0.99501036 0.16705088 1 0.100067 0.000271 0.955012 0.0 0.109106 0.000233 1.018518 0.0 0.112027 0.000149 1.016747 0.0 0.104381 0.107012 0.000288 1.019861 0.0
55
+ H H11 1 0.29121564 0.50499768 0.83295348 1 0.099994 -0.000272 0.95509 0.0 0.109074 -0.000233 1.018549 0.0 0.112004 -0.000149 1.016756 0.0 0.104384 0.106978 -0.000289 1.01989 0.0
56
+ H H12 1 0.71450490 0.64080075 0.82341109 1 0.099293 -9.2e-05 0.93522 0.0 0.113113 -9.6e-05 0.989554 0.0 0.115277 -5.8e-05 0.989524 0.0 0.107134 0.111609 -0.000123 0.989755 0.0
57
+ H H13 1 0.21450687 0.85919642 0.17658765 1 0.09933 9e-05 0.935184 0.0 0.113152 9.6e-05 0.989506 0.0 0.115307 5.8e-05 0.989511 0.0 0.107165 0.111649 0.000123 0.989712 0.0
58
+ H H14 1 0.28549299 0.35919422 0.17658831 1 0.099271 9.5e-05 0.935217 0.0 0.113101 9.6e-05 0.989541 0.0 0.115268 5.8e-05 0.989483 0.0 0.107162 0.111604 0.000123 0.989736 0.0
59
+ H H15 1 0.78549102 0.14080495 0.82341227 1 0.099309 -9.4e-05 0.935194 0.0 0.113115 -9.6e-05 0.98953 0.0 0.115278 -5.8e-05 0.989515 0.0 0.107147 0.111616 -0.000123 0.989736 0.0
60
+ H H16 1 0.44738962 0.75261507 0.98666298 1 0.081291 -1.1e-05 0.971829 0.0 0.091126 -1e-05 1.037748 0.0 0.093068 -6e-06 1.037627 0.0 0.099029 0.089787 -1.2e-05 1.037802 0.0
61
+ H H17 1 0.94738727 0.74738535 0.01333873 1 0.08141 1.5e-05 0.972011 0.0 0.091252 1.1e-05 1.037901 0.0 0.093203 6e-06 1.037758 0.0 0.099103 0.089912 1.2e-05 1.037963 0.0
62
+ H H18 1 0.55261792 0.24738265 0.01333882 1 0.081251 1.3e-05 0.971716 0.0 0.091076 1.1e-05 1.037654 0.0 0.093017 6e-06 1.037539 0.0 0.099013 0.089742 1.3e-05 1.037704 0.0
63
+ H H19 1 0.05260869 0.25261785 0.98666254 1 0.081273 -1.4e-05 0.971709 0.0 0.091108 -1.1e-05 1.037636 0.0 0.093054 -6e-06 1.037505 0.0 0.099043 0.089769 -1.3e-05 1.037694 0.0
64
+ C C20 1 0.61377600 0.76119563 0.73842197 1 -0.024339 -0.004683 3.683442 -0.005 -0.016964 -0.002427 3.917098 -0.003 -0.021137 -0.00162 3.935016 -0.002 0.003804 -0.013803 -0.002692 3.905359 -0.003
65
+ C C21 1 0.11376422 0.73880905 0.26158083 1 -0.024382 0.004667 3.683437 0.005 -0.017013 0.002428 3.917059 0.003 -0.021207 0.001624 3.935044 0.002 0.003762 -0.013858 0.002693 3.905325 0.003
66
+ C C22 1 0.38622961 0.23880757 0.26157929 1 -0.024526 0.004698 3.683499 0.005 -0.017106 0.00243 3.917175 0.003 -0.021393 0.001624 3.935409 0.002 0.003776 -0.013942 0.002698 3.905447 0.003
67
+ C C23 1 0.88622209 0.26119874 0.73842341 1 -0.024519 -0.004702 3.683311 -0.005 -0.017081 -0.002431 3.916987 -0.003 -0.021269 -0.001623 3.934922 -0.002 0.003814 -0.013927 -0.002698 3.90526 -0.003
68
+ C C24 1 0.47131971 0.86401644 0.74116875 1 -0.057459 -0.001498 3.710731 -0.002 -0.045604 -0.000879 3.941811 -0.001 -0.054069 -0.000543 3.9619 -0.001 -0.007007 -0.039877 -0.001038 3.928646 -0.001
69
+ C C25 1 0.97132517 0.63597753 0.25883010 1 -0.05757 0.001502 3.710743 0.002 -0.045725 0.000878 3.941821 0.001 -0.054151 0.00054 3.961834 0.001 -0.00701 -0.039997 0.001037 3.928655 0.001
70
+ C C26 1 0.52867239 0.13597211 0.25882784 1 -0.057493 0.00148 3.710871 0.002 -0.045648 0.000876 3.941922 0.001 -0.054159 0.000539 3.962096 0.001 -0.006978 -0.039924 0.001032 3.928765 0.001
71
+ C C27 1 0.02868623 0.36402109 0.74116818 1 -0.057327 -0.001475 3.71065 -0.002 -0.04551 -0.000874 3.941714 -0.001 -0.053933 -0.000542 3.961689 -0.001 -0.006933 -0.039776 -0.001031 3.928548 -0.001
72
+ C C28 1 0.31015428 0.88621312 0.92076983 1 -0.077323 0.00021 3.790107 0.0 -0.093624 0.000192 4.045886 0.0 -0.097498 0.000153 4.068726 0.0 -0.091943 -0.091456 0.00023 4.030643 0.0
73
+ C C29 1 0.81015001 0.61378664 0.07923263 1 -0.077247 -0.000189 3.790037 0.0 -0.093468 -0.000192 4.045807 0.0 -0.09735 -0.000153 4.068668 0.0 -0.091902 -0.091299 -0.000229 4.030559 0.0
74
+ C C30 1 0.68985132 0.11378094 0.07923232 1 -0.077162 -0.00023 3.789904 0.0 -0.093408 -0.000192 4.045644 0.0 -0.097277 -0.000154 4.068451 0.0 -0.091854 -0.091246 -0.000231 4.030408 0.0
75
+ C C31 1 0.18984981 0.38621656 0.92076787 1 -0.07731 0.000245 3.78993 0.0 -0.093587 0.000195 4.045704 0.0 -0.097456 0.000152 4.068533 0.0 -0.09187 -0.091417 0.000233 4.030453 0.0
76
+ C C32 1 0.31917219 0.92580362 0.83290601 1 -0.054378 -0.000347 3.718107 0.0 -0.079847 0.00015 3.968876 0.001 -0.077616 0.000194 3.986848 0.0 -0.079074 -0.081081 3.6e-05 3.95681 0.0
77
+ C C33 1 0.81916918 0.57419794 0.16709473 1 -0.05428 0.000341 3.718179 0.0 -0.07971 -0.000149 3.968913 -0.001 -0.0775 -0.000192 3.986804 0.0 -0.078996 -0.080945 -3.6e-05 3.956843 0.0
78
+ C C34 1 0.68082956 0.07419500 0.16709379 1 -0.05437 0.000365 3.718164 0.0 -0.07982 -0.000148 3.968911 -0.001 -0.077596 -0.000191 3.986868 0.0 -0.079027 -0.081053 -3.5e-05 3.956849 0.0
79
+ C C35 1 0.18083256 0.42580343 0.83290443 1 -0.054275 -0.000371 3.718043 0.0 -0.079759 0.000148 3.968807 0.001 -0.077522 0.000195 3.986735 0.0 -0.079026 -0.080991 3.4e-05 3.956723 0.0
80
+ C C36 1 0.60457095 0.72173884 0.82713540 1 -0.081408 -0.001284 3.718703 -0.001 -0.104808 -0.000504 3.970177 -0.001 -0.107218 -0.00023 3.990527 0.0 -0.083642 -0.103642 -0.000663 3.956759 -0.001
81
+ C C37 1 0.10455984 0.77826130 0.17286978 1 -0.081464 0.001322 3.718695 0.001 -0.104861 0.000504 3.970187 0.001 -0.107296 0.000227 3.990637 0.0 -0.0837 -0.103692 0.000663 3.956772 0.001
82
+ C C38 1 0.39544044 0.27825706 0.17286811 1 -0.081322 0.001282 3.718743 0.001 -0.104741 0.000505 3.970236 0.001 -0.107152 0.000227 3.99055 0.0 -0.083656 -0.103569 0.000661 3.956807 0.001
83
+ C C39 1 0.89543033 0.22174284 0.82713635 1 -0.081442 -0.001264 3.71885 -0.001 -0.104815 -0.000502 3.970297 -0.001 -0.107219 -0.000228 3.990686 0.0 -0.083673 -0.10365 -0.000659 3.956887 -0.001
84
+ C C40 1 0.45349998 0.78397937 0.91796625 1 -0.061997 -9.3e-05 3.7741 0.0 -0.077766 -7.6e-05 4.028682 0.0 -0.077929 -2.4e-05 4.049922 0.0 -0.087175 -0.077315 -0.000158 4.014246 0.0
85
+ C C41 1 0.95348748 0.71602103 0.08203240 1 -0.062157 5.5e-05 3.774185 0.0 -0.077951 7.6e-05 4.028782 0.0 -0.078116 2.5e-05 4.050036 0.0 -0.08725 -0.077508 0.000158 4.014357 0.0
86
+ C C42 1 0.54651141 0.21601742 0.08203297 1 -0.062049 9.5e-05 3.773739 0.0 -0.077808 7.6e-05 4.028318 0.0 -0.077968 2.6e-05 4.049519 0.0 -0.087213 -0.07736 0.000159 4.013889 0.0
87
+ C C43 1 0.04649884 0.28398033 0.91796523 1 -0.062025 -0.000108 3.773813 0.0 -0.077809 -7.7e-05 4.028401 0.0 -0.077966 -2.4e-05 4.04963 0.0 -0.087289 -0.077358 -0.000159 4.013971 0.0
88
+ C C44 1 0.76400972 0.68103558 0.64125313 1 0.680531 0.003855 3.835915 0.005 0.641907 0.0017 4.132698 0.003 0.686402 0.001684 4.120655 0.003 0.229753 0.611541 0.001619 4.140336 0.003
89
+ C C45 1 0.26400819 0.81896242 0.35874732 1 0.680605 -0.003871 3.835979 -0.005 0.642059 -0.0017 4.132629 -0.003 0.686677 -0.001685 4.119443 -0.003 0.229755 0.611699 -0.00162 4.140271 -0.003
90
+ C C46 1 0.23598817 0.31895846 0.35874445 1 0.680906 -0.00387 3.835619 -0.005 0.642149 -0.001701 4.132578 -0.003 0.686514 -0.001686 4.121658 -0.003 0.229823 0.611778 -0.001623 4.140252 -0.003
91
+ C C47 1 0.73597426 0.18104263 0.64125758 1 0.680823 0.003871 3.83556 0.005 0.641962 0.001699 4.132678 0.003 0.686745 0.001683 4.119452 0.003 0.229701 0.611601 0.001621 4.140326 0.003
92
+ C C48 1 0.47591758 0.90933002 0.64839429 1 0.641889 0.000846 3.858156 0.001 0.60343 0.000213 4.155764 0.001 0.645066 0.000302 4.149288 0.001 0.217686 0.575277 0.000122 4.159502 0.001
93
+ C C49 1 0.97590693 0.59066576 0.35160285 1 0.641761 -0.000843 3.858244 -0.001 0.603332 -0.000214 4.155803 -0.001 0.644706 -0.0003 4.150816 -0.001 0.217618 0.575176 -0.000123 4.159548 -0.001
94
+ C C50 1 0.52408031 0.09066768 0.35160445 1 0.641738 -0.000827 3.858413 -0.001 0.603333 -0.000214 4.155931 -0.001 0.644958 -0.000301 4.149455 -0.001 0.217593 0.57519 -0.000121 4.159668 -0.001
95
+ C C51 1 0.02408132 0.40932643 0.64839034 1 0.641673 0.00084 3.858338 0.001 0.603275 0.000213 4.15581 0.001 0.644674 0.000302 4.150729 0.001 0.217595 0.575122 0.000119 4.159556 0.001
96
+ O O52 1 0.29666181 0.98363743 0.64821004 1 -0.552426 -0.086606 2.100616 -0.114 -0.528703 -0.057686 2.37541 -0.084 -0.573117 -0.045772 2.36962 -0.07 -0.305072 -0.499913 -0.06076 2.379875 -0.085
97
+ O O53 1 0.79664765 0.51636601 0.35179362 1 -0.552222 0.0866 2.100634 0.114 -0.528548 0.057686 2.375455 0.084 -0.575585 0.045773 2.367976 0.07 -0.30499 -0.499795 0.060757 2.379896 0.085
98
+ O O54 1 0.70335537 0.01636762 0.35179486 1 -0.552258 0.086609 2.100534 0.114 -0.52859 0.057692 2.375352 0.084 -0.572318 0.045776 2.369346 0.07 -0.305001 -0.499839 0.060758 2.379786 0.085
99
+ O O55 1 0.20334638 0.48363535 0.64820477 1 -0.552376 -0.086612 2.10058 -0.114 -0.528684 -0.057689 2.375365 -0.084 -0.572891 -0.045775 2.37039 -0.07 -0.305032 -0.499911 -0.060759 2.379806 -0.085
100
+ O O56 1 0.65995828 0.87261980 0.57952274 1 -0.552097 0.072041 2.062084 0.094 -0.527107 0.048418 2.33173 0.07 -0.569096 0.038929 2.322011 0.059 -0.302685 -0.498886 0.050905 2.338411 0.071
101
+ O O57 1 0.15996093 0.62737287 0.42047161 1 -0.552153 -0.072052 2.062074 -0.095 -0.52715 -0.048423 2.331686 -0.07 -0.569695 -0.038934 2.323099 -0.059 -0.302708 -0.498899 -0.050912 2.338356 -0.071
102
+ O O58 1 0.34003575 0.12737424 0.42047408 1 -0.552114 -0.072059 2.062208 -0.095 -0.527117 -0.048419 2.331804 -0.07 -0.569863 -0.038931 2.322407 -0.059 -0.30267 -0.498851 -0.05091 2.338503 -0.071
103
+ O O59 1 0.84004082 0.37261841 0.57952205 1 -0.552035 0.072044 2.062126 0.094 -0.527009 0.048419 2.33168 0.07 -0.572508 0.03893 2.320262 0.059 -0.30265 -0.498788 0.050907 2.338382 0.071
104
+ O O60 1 0.63418347 0.59600550 0.57028049 1 -0.607055 0.060675 2.176791 0.079 -0.584091 0.042197 2.476151 0.059 -0.634819 0.03463 2.462082 0.051 -0.310808 -0.550705 0.044207 2.484649 0.06
105
+ O O61 1 0.13419049 0.90399550 0.42972567 1 -0.607126 -0.060677 2.176781 -0.079 -0.584217 -0.042196 2.476162 -0.059 -0.632115 -0.034628 2.463285 -0.051 -0.310864 -0.550823 -0.044208 2.484693 -0.06
106
+ O O62 1 0.36580670 0.40399405 0.42972189 1 -0.607205 -0.060668 2.176655 -0.078 -0.584227 -0.042192 2.476116 -0.059 -0.635171 -0.034633 2.46367 -0.051 -0.310869 -0.550836 -0.044195 2.484638 -0.06
107
+ O O63 1 0.86581319 0.09600774 0.57028474 1 -0.607164 0.060675 2.176491 0.079 -0.584122 0.042199 2.475913 0.059 -0.632148 0.034631 2.463414 0.051 -0.310816 -0.550722 0.044202 2.484426 0.06
108
+ O O64 1 0.00618828 0.69347442 0.64295041 1 -0.531999 -0.091591 2.083308 -0.121 -0.509319 -0.059574 2.352057 -0.087 -0.553176 -0.047408 2.345303 -0.073 -0.286809 -0.480311 -0.06172 2.357385 -0.087
109
+ O O65 1 0.50618232 0.80652398 0.35703837 1 -0.531956 0.091597 2.08336 0.121 -0.509274 0.059573 2.35203 0.087 -0.552761 0.047409 2.344521 0.073 -0.286725 -0.480292 0.061719 2.357356 0.087
110
+ O O66 1 0.99381732 0.30651866 0.35703773 1 -0.532129 0.091602 2.083261 0.121 -0.509357 0.059575 2.352011 0.087 -0.556195 0.047407 2.343032 0.073 -0.28678 -0.480368 0.061719 2.357363 0.087
111
+ O O67 1 0.49380978 0.19347918 0.64295298 1 -0.532099 -0.091578 2.083468 -0.121 -0.509285 -0.059561 2.352279 -0.087 -0.553442 -0.047398 2.34493 -0.073 -0.286716 -0.480262 -0.06171 2.357644 -0.087
qmof_database/relaxed_structures/qmof-8bd360f.cif ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_FeH7C7NO6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.28576287
5
+ _cell_length_b 7.79583906
6
+ _cell_length_c 7.79870533
7
+ _cell_angle_alpha 100.46433186
8
+ _cell_angle_beta 101.08081139
9
+ _cell_angle_gamma 101.03575368
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural FeH7C7NO6
12
+ _chemical_formula_sum 'Fe2 H14 C14 N2 O12'
13
+ _cell_volume 415.54559618
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
+ Fe Fe0 1 0.74969766 0.33294585 0.66664809 1 1.105806 3.966595 1.886483 3.689 0.995833 3.933276 2.334585 3.699 1.048581 3.929913 2.268198 3.73 0.689178 0.958192 3.945078 2.378954 3.675
45
+ Fe Fe1 1 0.25030375 0.66722952 0.33351195 1 1.105795 3.966662 1.886728 3.689 0.995585 3.933325 2.334972 3.699 1.048397 3.929992 2.268579 3.73 0.689087 0.957934 3.945103 2.379353 3.675
46
+ H H2 1 0.10784565 0.38914591 0.84418331 1 0.41898 -0.000267 0.890673 0.0 0.387965 5e-05 0.956479 0.001 0.397543 -0.000111 0.942738 0.001 0.291419 0.381774 0.000255 0.965182 0.001
47
+ H H3 1 0.39146952 0.15524451 0.61004365 1 0.419633 -0.000254 0.889731 0.0 0.388309 6.3e-05 0.955879 0.001 0.397886 -0.000101 0.942134 0.001 0.291597 0.382118 0.000269 0.964584 0.001
48
+ H H4 1 0.89211809 0.61064387 0.15585095 1 0.419393 -0.000272 0.88993 0.0 0.388203 4.5e-05 0.955964 0.001 0.397761 -0.000116 0.942248 0.001 0.291564 0.382013 0.000252 0.964671 0.001
49
+ H H5 1 0.60856873 0.84463031 0.38966024 1 0.41956 -0.00025 0.889888 0.0 0.38821 6.6e-05 0.956093 0.001 0.397777 -9.7e-05 0.942364 0.001 0.291536 0.382015 0.00027 0.964801 0.001
50
+ H H6 1 0.11891204 0.47849169 0.67562772 1 0.438398 -0.000389 0.857341 0.0 0.409044 -4.7e-05 0.917609 0.0 0.420187 -0.000234 0.901666 0.0 0.298431 0.401199 0.000185 0.928729 0.001
51
+ H H7 1 0.38059211 0.32400504 0.52069230 1 0.438354 -0.000405 0.857386 0.0 0.40893 -6.2e-05 0.91787 0.0 0.420024 -0.000249 0.901967 0.0 0.298201 0.401124 0.000172 0.928965 0.001
52
+ H H8 1 0.88110382 0.52134544 0.32445768 1 0.438778 -0.000386 0.85689 0.0 0.409109 -4.4e-05 0.917618 0.0 0.420259 -0.000231 0.901664 0.0 0.298458 0.401266 0.000187 0.928733 0.001
53
+ H H9 1 0.61941260 0.67594410 0.47907993 1 0.4382 -0.000408 0.85757 0.0 0.408816 -6.5e-05 0.918006 0.0 0.4199 -0.000251 0.902117 0.0 0.298313 0.40101 0.00017 0.929099 0.001
54
+ H H10 1 0.70872427 0.34165462 0.05107896 1 0.100129 0.000428 0.95916 0.002 0.107478 0.000114 1.022787 0.001 0.112427 0.000106 1.016787 0.001 0.126477 0.103075 8.7e-05 1.028245 0.001
55
+ H H11 1 0.79080041 0.94866766 0.65844448 1 0.10014 0.000427 0.960083 0.002 0.107565 0.000113 1.023527 0.001 0.112507 0.000106 1.017546 0.001 0.126456 0.103151 8.6e-05 1.028993 0.001
56
+ H H12 1 0.29121287 0.65839385 0.94915280 1 0.100516 0.000428 0.959529 0.002 0.10775 0.000116 1.023163 0.001 0.112788 0.000107 1.017079 0.001 0.126858 0.103274 8.9e-05 1.02871 0.001
57
+ H H13 1 0.20885350 0.05148121 0.34149816 1 0.099777 0.000427 0.959665 0.002 0.107182 0.000113 1.023253 0.001 0.112088 0.000105 1.017296 0.001 0.126328 0.102816 8.3e-05 1.028649 0.001
58
+ H H14 1 0.75003899 0.82946107 0.17061383 1 0.120888 0.000152 0.954534 0.002 0.129888 -0.000588 1.01854 0.0 0.135818 -0.000304 1.011177 0.0 0.116638 0.124358 -0.001049 1.02563 0.001
59
+ H H15 1 0.25027156 0.17060218 0.82943369 1 0.121 0.000151 0.954631 0.002 0.130034 -0.000587 1.018631 0.0 0.135965 -0.000303 1.011263 0.0 0.116672 0.124513 -0.001047 1.025711 0.001
60
+ C C16 1 0.73779798 0.09767645 0.13727648 1 -0.123652 0.010701 3.763116 0.019 -0.098363 0.00311 4.011625 0.008 -0.111804 0.003487 4.030781 0.007 -0.01763 -0.091398 0.001929 4.002304 0.009
61
+ C C17 1 0.76201016 0.86262917 0.90243084 1 -0.122891 0.010701 3.76222 0.019 -0.097744 0.003107 4.010684 0.008 -0.111184 0.003484 4.029894 0.007 -0.017661 -0.09078 0.001931 4.001353 0.009
62
+ C C18 1 0.26229668 0.90234641 0.86281095 1 -0.123291 0.010694 3.762485 0.019 -0.098081 0.003104 4.010928 0.008 -0.111529 0.003486 4.030097 0.007 -0.017538 -0.091121 0.001916 4.001611 0.009
63
+ C C19 1 0.23798570 0.13746369 0.09756284 1 -0.122823 0.010715 3.761563 0.019 -0.097788 0.003116 4.010268 0.008 -0.111217 0.003485 4.029435 0.007 -0.017448 -0.090807 0.00195 4.000921 0.009
64
+ C C20 1 0.73342085 0.17128039 0.32632981 1 0.651053 -0.003491 3.888972 -0.004 0.595089 3.2e-05 4.185241 -0.001 0.628807 0.000617 4.182429 0.0 0.211943 0.57239 -0.001413 4.185763 -0.002
65
+ C C21 1 0.76647035 0.67344891 0.82910534 1 0.650292 -0.003404 3.888126 -0.004 0.594483 0.00011 4.184162 -0.001 0.628111 0.000671 4.181423 0.0 0.21236 0.571827 -0.001327 4.184677 -0.002
66
+ C C22 1 0.26669489 0.82860613 0.67378200 1 0.651918 -0.003534 3.888059 -0.004 0.596151 -1.2e-05 4.184062 -0.001 0.629918 0.000589 4.181214 0.0 0.21268 0.573419 -0.00147 4.184623 -0.002
67
+ C C23 1 0.23350218 0.32667348 0.17077441 1 0.650343 -0.003346 3.887749 -0.004 0.594375 0.000156 4.183979 -0.001 0.62805 0.000698 4.181202 0.0 0.212138 0.571724 -0.001267 4.184474 -0.002
68
+ C C24 1 0.73077215 0.20728290 0.01427627 1 0.140414 -0.037655 3.62386 -0.025 0.093579 -0.021702 3.884496 -0.012 0.107759 -0.015415 3.8932 -0.009 0.055827 0.083179 -0.029333 3.881511 -0.016
69
+ C C25 1 0.76881663 0.98556157 0.79275111 1 0.139754 -0.037718 3.624628 -0.025 0.092989 -0.021757 3.885189 -0.012 0.107167 -0.015436 3.893928 -0.009 0.055817 0.082594 -0.029435 3.882197 -0.016
70
+ C C26 1 0.26920404 0.79278646 0.98586224 1 0.139755 -0.037615 3.624719 -0.025 0.093027 -0.021646 3.885395 -0.012 0.10713 -0.015401 3.894066 -0.009 0.05532 0.082692 -0.029231 3.882455 -0.016
71
+ C C27 1 0.23102187 0.01455065 0.20725112 1 0.139915 -0.037771 3.624398 -0.025 0.093289 -0.021793 3.88473 -0.012 0.107512 -0.015438 3.893419 -0.009 0.055763 0.082857 -0.029532 3.881729 -0.016
72
+ C C28 1 0.74996690 0.92028236 0.07976342 1 -0.015565 -0.050516 3.641176 -0.032 -0.060061 -0.035385 3.892253 -0.02 -0.044797 -0.019302 3.898657 -0.011 -0.060577 -0.073519 -0.057482 3.893017 -0.032
73
+ C C29 1 0.25017738 0.07976945 0.92026486 1 -0.015568 -0.050503 3.640586 -0.032 -0.060092 -0.035376 3.891693 -0.02 -0.044818 -0.019297 3.898083 -0.011 -0.06046 -0.073551 -0.057475 3.892454 -0.032
74
+ N N30 1 0.74973949 0.15505374 0.84485488 1 -0.322794 0.026455 3.238493 0.052 -0.261053 0.017464 3.531779 0.031 -0.277661 0.017751 3.53841 0.03 -0.331717 -0.251381 0.016644 3.528169 0.03
75
+ N N31 1 0.25012546 0.84506655 0.15524189 1 -0.322592 0.026455 3.238729 0.052 -0.26095 0.01746 3.532179 0.031 -0.277561 0.017747 3.538825 0.03 -0.33174 -0.251285 0.01664 3.528571 0.03
76
+ O O32 1 0.04714460 0.37634659 0.71495488 1 -0.83655 0.02313 1.954654 0.043 -0.792514 0.023632 2.171756 0.039 -0.819885 0.018553 2.137766 0.031 -0.583787 -0.76984 0.029446 2.192846 0.048
77
+ O O33 1 0.45210227 0.28447523 0.62289056 1 -0.836789 0.023069 1.953545 0.043 -0.792496 0.023591 2.171111 0.039 -0.819766 0.018519 2.137208 0.031 -0.583444 -0.769887 0.029399 2.192121 0.048
78
+ O O34 1 0.95281993 0.62347671 0.28506268 1 -0.837155 0.023127 1.954025 0.043 -0.79261 0.023631 2.171762 0.039 -0.819971 0.018552 2.137756 0.031 -0.583811 -0.769938 0.029444 2.192847 0.048
79
+ O O35 1 0.54785495 0.71542112 0.37687007 1 -0.836651 0.023068 1.953589 0.042 -0.792354 0.023589 2.171114 0.039 -0.819633 0.018521 2.137249 0.031 -0.583612 -0.769732 0.029392 2.192111 0.048
80
+ O O36 1 0.70749413 0.06685468 0.43214341 1 -0.626742 0.014386 2.014103 0.022 -0.56232 0.016688 2.24543 0.026 -0.593221 0.013082 2.237622 0.019 -0.295934 -0.539187 0.021073 2.249493 0.034
81
+ O O37 1 0.79273802 0.56792302 0.93377918 1 -0.626008 0.014111 2.01364 0.021 -0.561672 0.016424 2.244618 0.025 -0.592443 0.012864 2.236823 0.019 -0.295298 -0.538577 0.020766 2.248636 0.033
82
+ O O38 1 0.29259975 0.93293829 0.56783308 1 -0.627727 0.014518 2.013693 0.022 -0.563324 0.016816 2.245099 0.026 -0.594342 0.013188 2.237316 0.019 -0.296547 -0.540141 0.02122 2.249196 0.034
83
+ O O39 1 0.20710500 0.43207874 0.06604681 1 -0.625868 0.013995 2.014115 0.021 -0.561351 0.016308 2.244971 0.025 -0.592224 0.012773 2.237271 0.019 -0.294963 -0.53833 0.02063 2.249023 0.033
84
+ O O40 1 0.75797175 0.34013686 0.38353400 1 -0.606482 0.021867 2.03669 0.04 -0.542525 0.020785 2.272063 0.036 -0.573104 0.015905 2.263041 0.027 -0.293732 -0.520197 0.02627 2.276848 0.046
85
+ O O41 1 0.74152814 0.61587551 0.66028538 1 -0.606574 0.022032 2.037962 0.04 -0.542503 0.020944 2.273336 0.036 -0.572997 0.016046 2.26424 0.027 -0.294625 -0.520304 0.026437 2.278358 0.046
86
+ O O42 1 0.24212855 0.65976389 0.61666629 1 -0.606366 0.02182 2.036469 0.04 -0.542622 0.020724 2.271685 0.036 -0.573186 0.01585 2.262664 0.027 -0.293799 -0.520318 0.026206 2.276547 0.045
87
+ O O43 1 0.25858100 0.38433958 0.33961723 1 -0.606703 0.022072 2.037863 0.04 -0.542458 0.020995 2.273267 0.036 -0.573017 0.016093 2.264178 0.027 -0.294739 -0.520219 0.026486 2.278276 0.046
qmof_database/relaxed_structures/qmof-90a5ed0.cif ADDED
@@ -0,0 +1,117 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CaH12C12(NO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.84369609
5
+ _cell_length_b 8.87870194
6
+ _cell_length_c 9.89709980
7
+ _cell_angle_alpha 90.00009370
8
+ _cell_angle_beta 90.00054837
9
+ _cell_angle_gamma 95.13531947
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CaH12C12(NO4)2
12
+ _chemical_formula_sum 'Ca2 H24 C24 N4 O16'
13
+ _cell_volume 686.48563301
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
+ Ca Ca0 1 0.49999911 0.99999939 0.50000063 1 0 1.572973 0 1.157855 0 0 1.446225 0 1.527477 0 0 1.488804 0 1.479372 0 0 0.883413 1.414509 0 1.560364 0
49
+ Ca Ca1 1 0.49999908 0.50000054 0.00000026 1 0 1.572924 0 1.157856 0 0 1.446138 0 1.527545 0 0 1.488728 0 1.479426 0 0 0.8834 1.414446 0 1.560394 0
50
+ H H2 1 0.11929973 0.88928218 0.48409242 1 0 0.402105 0 0.912563 0 0 0.366645 0 0.985636 0 0 0.378356 0 0.968671 0 0 0.286417 0.358178 0 0.997898 0
51
+ H H3 1 0.88070149 0.61071572 0.98409210 1 0 0.402113 0 0.912554 0 0 0.366653 0 0.985627 0 0 0.378365 0 0.968661 0 0 0.286422 0.358187 0 0.997889 0
52
+ H H4 1 0.88070038 0.11071691 0.51590913 1 0 0.402119 0 0.912545 0 0 0.366653 0 0.985626 0 0 0.378365 0 0.968661 0 0 0.286416 0.358187 0 0.997888 0
53
+ H H5 1 0.11929850 0.38928224 0.01590843 1 0 0.402154 0 0.91249 0 0 0.366706 0 0.985543 0 0 0.378417 0 0.968579 0 0 0.286452 0.35824 0 0.997804 0
54
+ H H6 1 0.14710869 0.05577747 0.42387932 1 0 0.410094 0 0.897655 0 0 0.376255 0 0.966671 0 0 0.387132 0 0.951022 0 0 0.291867 0.36854 0 0.977772 0
55
+ H H7 1 0.85289126 0.44422170 0.92387827 1 0 0.410092 0 0.897653 0 0 0.376255 0 0.966669 0 0 0.387131 0 0.951019 0 0 0.291865 0.36854 0 0.977769 0
56
+ H H8 1 0.85289142 0.94422162 0.57612121 1 0 0.410103 0 0.897646 0 0 0.376262 0 0.966668 0 0 0.387138 0 0.951019 0 0 0.291855 0.368546 0 0.97777 0
57
+ H H9 1 0.14710885 0.55577739 0.07612125 1 0 0.410102 0 0.897643 0 0 0.376264 0 0.966659 0 0 0.38714 0 0.95101 0 0 0.291877 0.368549 0 0.97776 0
58
+ H H10 1 0.01326375 0.25864047 0.67064216 1 0 0.115589 0 0.94679 0 0 0.119848 0 1.016769 0 0 0.124201 0 1.012185 0 0 0.130234 0.116563 0 1.019832 0
59
+ H H11 1 0.98674086 0.24135911 0.17063979 1 0 0.115582 0 0.946796 0 0 0.119843 0 1.016774 0 0 0.124192 0 1.012193 0 0 0.130242 0.116558 0 1.019841 0
60
+ H H12 1 0.98673776 0.74135975 0.32935837 1 0 0.11564 0 0.946708 0 0 0.119882 0 1.016713 0 0 0.124227 0 1.012139 0 0 0.13025 0.116598 0 1.019773 0
61
+ H H13 1 0.01325809 0.75864111 0.82936074 1 0 0.115625 0 0.946799 0 0 0.11989 0 1.016763 0 0 0.124237 0 1.012183 0 0 0.130268 0.116602 0 1.019832 0
62
+ H H14 1 0.22372115 0.41837275 0.30648792 1 0 0.123801 0 0.937209 0 0 0.13168 0 0.999888 0 0 0.135992 0 0.995413 0 0 0.135478 0.128925 0 1.002857 0
63
+ H H15 1 0.77627550 0.08162044 0.80648474 1 0 0.123847 0 0.93716 0 0 0.1317 0 0.999881 0 0 0.136014 0 0.995408 0 0 0.135497 0.128944 0 1.002853 0
64
+ H H16 1 0.77627769 0.58162634 0.69351059 1 0 0.123802 0 0.937219 0 0 0.131654 0 0.999919 0 0 0.135963 0 0.995446 0 0 0.135484 0.128901 0 1.002891 0
65
+ H H17 1 0.22372577 0.91837751 0.19351478 1 0 0.123834 0 0.937189 0 0 0.131709 0 0.999883 0 0 0.136017 0 0.995409 0 0 0.135508 0.128955 0 1.002854 0
66
+ H H18 1 0.17855595 0.46465903 0.80042541 1 0 0.112469 0 0.965012 0 0 0.118357 0 1.031931 0 0 0.12275 0 1.028799 0 0 0.121467 0.115683 0 1.033743 0
67
+ H H19 1 0.82144678 0.03534431 0.30042350 1 0 0.112509 0 0.965002 0 0 0.118387 0 1.031913 0 0 0.122788 0 1.028773 0 0 0.121489 0.115714 0 1.033724 0
68
+ H H20 1 0.82144706 0.53534345 0.19957311 1 0 0.112487 0 0.965017 0 0 0.118375 0 1.031937 0 0 0.122766 0 1.028807 0 0 0.121483 0.115699 0 1.033752 0
69
+ H H21 1 0.17855102 0.96465704 0.69957805 1 0 0.112537 0 0.964983 0 0 0.118394 0 1.031911 0 0 0.122795 0 1.02877 0 0 0.121495 0.115721 0 1.033722 0
70
+ H H22 1 0.39394526 0.63599761 0.42351190 1 0 0.132229 0 0.953674 0 0 0.135819 0 1.020032 0 0 0.140909 0 1.016408 0 0 0.123889 0.132002 0 1.022815 0
71
+ H H23 1 0.60605000 0.86399899 0.92351187 1 0 0.132373 0 0.95362 0 0 0.135897 0 1.02003 0 0 0.14098 0 1.016416 0 0 0.123903 0.132084 0 1.022802 0
72
+ H H24 1 0.60605381 0.36400374 0.57648459 1 0 0.132299 0 0.953617 0 0 0.135815 0 1.020056 0 0 0.140905 0 1.016432 0 0 0.123845 0.132004 0 1.022824 0
73
+ H H25 1 0.39395139 0.13600009 0.07648866 1 0 0.132376 0 0.953647 0 0 0.135908 0 1.020039 0 0 0.140987 0 1.016438 0 0 0.1239 0.132093 0 1.022819 0
74
+ C C26 1 0.10025653 0.34405864 0.62201417 1 0 0.005559 0 3.601977 0 0 -0.037424 0 3.869042 0 0 -0.030977 0 3.880515 0 0 0.041807 -0.039734 0 3.860074 0
75
+ C C27 1 0.89974505 0.15594193 0.12201202 1 0 0.005599 0 3.602072 0 0 -0.03739 0 3.869095 0 0 -0.030938 0 3.880574 0 0 0.041793 -0.039701 0 3.860126 0
76
+ C C28 1 0.89974497 0.65594157 0.37798636 1 0 0.005526 0 3.601971 0 0 -0.037457 0 3.869048 0 0 -0.031004 0 3.880524 0 0 0.04179 -0.039766 0 3.86008 0
77
+ C C29 1 0.10025263 0.84405829 0.87798851 1 0 0.005452 0 3.602152 0 0 -0.037546 0 3.869176 0 0 -0.031092 0 3.880654 0 0 0.04171 -0.039857 0 3.860208 0
78
+ C C30 1 0.30204544 0.56554942 0.62317301 1 0 -0.033507 0 3.711313 0 0 -0.023364 0 3.953811 0 0 -0.023962 0 3.971007 0 0 0.002778 -0.021815 0 3.941904 0
79
+ C C31 1 0.69795426 0.93445085 0.12317176 1 0 -0.033518 0 3.711189 0 0 -0.023394 0 3.953692 0 0 -0.023986 0 3.970881 0 0 0.002788 -0.021846 0 3.941786 0
80
+ C C32 1 0.69795491 0.43445193 0.37682550 1 0 -0.033541 0 3.711412 0 0 -0.023391 0 3.953885 0 0 -0.023994 0 3.971084 0 0 0.00283 -0.02184 0 3.941979 0
81
+ C C33 1 0.30204330 0.06554824 0.87682979 1 0 -0.033478 0 3.711244 0 0 -0.02338 0 3.953749 0 0 -0.023972 0 3.970936 0 0 0.002753 -0.021834 0 3.941845 0
82
+ C C34 1 0.41205763 0.68282053 0.70200571 1 0 0.689874 0 3.930029 0 0 0.640599 0 4.227071 0 0 0.674563 0 4.217109 0 0 0.229078 0.617378 0 4.232846 0
83
+ C C35 1 0.58794187 0.81718110 0.20200546 1 0 0.689953 0 3.929972 0 0 0.640672 0 4.227019 0 0 0.674629 0 4.217066 0 0 0.229071 0.61745 0 4.232796 0
84
+ C C36 1 0.58794387 0.31717969 0.29799382 1 0 0.689999 0 3.929904 0 0 0.640716 0 4.226941 0 0 0.674686 0 4.216965 0 0 0.229103 0.617493 0 4.232719 0
85
+ C C37 1 0.41205836 0.18281912 0.79799508 1 0 0.689905 0 3.929894 0 0 0.64066 0 4.226905 0 0 0.674619 0 4.216946 0 0 0.229102 0.617439 0 4.232685 0
86
+ C C38 1 0.22010701 0.43630774 0.41536223 1 0 0.01554 0 3.56447 0 0 -0.025744 0 3.826897 0 0 -0.019957 0 3.839632 0 0 0.047385 -0.030819 0 3.81945 0
87
+ C C39 1 0.77989109 0.06368688 0.91536007 1 0 0.01554 0 3.564513 0 0 -0.025765 0 3.826977 0 0 -0.019981 0 3.839712 0 0 0.047367 -0.030843 0 3.819539 0
88
+ C C40 1 0.77989183 0.56369135 0.58463628 1 0 0.015487 0 3.564599 0 0 -0.025763 0 3.826996 0 0 -0.019971 0 3.839726 0 0 0.047355 -0.030842 0 3.819557 0
89
+ C C41 1 0.22011030 0.93631220 0.08464046 1 0 0.015529 0 3.564425 0 0 -0.025791 0 3.826893 0 0 -0.019997 0 3.839621 0 0 0.047355 -0.030871 0 3.819453 0
90
+ C C42 1 0.19183173 0.45920871 0.69137128 1 0 -0.08281 0 3.733753 0 0 -0.107318 0 3.993068 0 0 -0.110248 0 4.009849 0 0 -0.065768 -0.106109 0 3.980853 0
91
+ C C43 1 0.80816955 0.04079319 0.19136928 1 0 -0.082905 0 3.733862 0 0 -0.107378 0 3.993137 0 0 -0.110322 0 4.009931 0 0 -0.065814 -0.106168 0 3.980922 0
92
+ C C44 1 0.80816747 0.54079377 0.30862723 1 0 -0.082836 0 3.733879 0 0 -0.107327 0 3.99315 0 0 -0.110261 0 4.00995 0 0 -0.065808 -0.106118 0 3.980935 0
93
+ C C45 1 0.19182941 0.95920703 0.80863226 1 0 -0.082919 0 3.733938 0 0 -0.107348 0 3.993171 0 0 -0.110292 0 4.009965 0 0 -0.065788 -0.106139 0 3.980957 0
94
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95
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96
+ C C48 1 0.68839544 0.44550412 0.51782536 1 0 -0.094841 0 3.699845 0 0 -0.113751 0 3.951495 0 0 -0.117761 0 3.969484 0 0 -0.06346 -0.11158 0 3.940528 0
97
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98
+ N N50 1 0.11815331 0.33138488 0.48582888 1 0 0.274176 0 3.700279 0 0 0.324443 0 3.962655 0 0 0.324055 0 3.985413 0 0 -0.109319 0.324043 0 3.947629 0
99
+ N N51 1 0.88184589 0.16861220 0.98582663 1 0 0.274119 0 3.700251 0 0 0.324414 0 3.962618 0 0 0.324028 0 3.985374 0 0 -0.10935 0.324014 0 3.947595 0
100
+ N N52 1 0.88184692 0.66861534 0.51417065 1 0 0.274176 0 3.7003 0 0 0.324447 0 3.962666 0 0 0.32406 0 3.985421 0 0 -0.109306 0.324046 0 3.947641 0
101
+ N N53 1 0.11815306 0.83138802 0.01417390 1 0 0.274245 0 3.700156 0 0 0.324528 0 3.962529 0 0 0.32414 0 3.985284 0 0 -0.109289 0.324128 0 3.947504 0
102
+ O O54 1 0.48064622 0.79620463 0.63863193 1 0 -0.707383 0 1.966735 0 0 -0.650586 0 2.216527 0 0 -0.677081 0 2.205509 0 0 -0.390914 -0.632233 0 2.22374 0
103
+ O O55 1 0.51935251 0.70379681 0.13863200 1 0 -0.707419 0 1.966763 0 0 -0.650608 0 2.216557 0 0 -0.677102 0 2.20554 0 0 -0.390908 -0.632258 0 2.223764 0
104
+ O O56 1 0.51935784 0.20379558 0.36136961 1 0 -0.707461 0 1.966674 0 0 -0.65066 0 2.216471 0 0 -0.677151 0 2.205437 0 0 -0.39092 -0.632319 0 2.22371 0
105
+ O O57 1 0.48064772 0.29620341 0.86136752 1 0 -0.707421 0 1.966781 0 0 -0.650625 0 2.216563 0 0 -0.677119 0 2.205543 0 0 -0.390916 -0.632274 0 2.223769 0
106
+ O O58 1 0.03520721 0.21644722 0.42064271 1 0 -0.564887 0 1.792271 0 0 -0.507639 0 2.002776 0 0 -0.532971 0 2.003567 0 0 -0.22615 -0.490209 0 2.002494 0
107
+ O O59 1 0.96479119 0.28354969 0.92064127 1 0 -0.564868 0 1.792242 0 0 -0.507654 0 2.002745 0 0 -0.532985 0 2.003536 0 0 -0.226148 -0.490227 0 2.002468 0
108
+ O O60 1 0.96479302 0.78355300 0.57935782 1 0 -0.564879 0 1.792267 0 0 -0.507646 0 2.002783 0 0 -0.532978 0 2.003574 0 0 -0.226158 -0.490214 0 2.002501 0
109
+ O O61 1 0.03520892 0.71644940 0.07935926 1 0 -0.564892 0 1.792287 0 0 -0.507653 0 2.002774 0 0 -0.532985 0 2.003564 0 0 -0.226145 -0.490224 0 2.002496 0
110
+ O O62 1 0.20305262 0.95991524 0.43398720 1 0 -0.876677 0 1.812426 0 0 -0.81796 0 1.997762 0 0 -0.839593 0 1.964123 0 0 -0.621814 -0.802671 0 2.020779 0
111
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112
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113
+ O O65 1 0.20305328 0.45991545 0.06601237 1 0 -0.876717 0 1.812376 0 0 -0.817996 0 1.997712 0 0 -0.839633 0 1.964073 0 0 -0.621849 -0.80271 0 2.020725 0
114
+ O O66 1 0.43040010 0.65912590 0.82720203 1 0 -0.707837 0 1.979577 0 0 -0.652918 0 2.231201 0 0 -0.679752 0 2.220668 0 0 -0.374652 -0.633348 0 2.237138 0
115
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116
+ O O68 1 0.56959885 0.34087432 0.17279749 1 0 -0.707855 0 1.97952 0 0 -0.652956 0 2.231182 0 0 -0.679791 0 2.220645 0 0 -0.374657 -0.633381 0 2.237117 0
117
+ O O69 1 0.43039882 0.15911962 0.67279987 1 0 -0.707873 0 1.979554 0 0 -0.652965 0 2.231172 0 0 -0.679799 0 2.220644 0 0 -0.37468 -0.633382 0 2.237095 0