Hugging Face's logo

Datasets:
vickie02736
/
QMOF_dataset

Dataset card Files Community
vickie02736 commited on
Commit
d5d95b2
·
verified ·
1 Parent(s): ead4db8

Add files using upload-large-folder tool

Browse files
This view is limited to 50 files because it contains too many changes.   See raw diff
Files changed (50) hide show
  1. qmof_database/relaxed_structures/qmof-006ae15.cif +160 -0
  2. qmof_database/relaxed_structures/qmof-04972fd.cif +87 -0
  3. qmof_database/relaxed_structures/qmof-0543584.cif +113 -0
  4. qmof_database/relaxed_structures/qmof-05e4efb.cif +235 -0
  5. qmof_database/relaxed_structures/qmof-0be7420.cif +161 -0
  6. qmof_database/relaxed_structures/qmof-10aa8d9.cif +135 -0
  7. qmof_database/relaxed_structures/qmof-14064a5.cif +150 -0
  8. qmof_database/relaxed_structures/qmof-16f3c20.cif +121 -0
  9. qmof_database/relaxed_structures/qmof-17ac010.cif +253 -0
  10. qmof_database/relaxed_structures/qmof-18c2abc.cif +109 -0
  11. qmof_database/relaxed_structures/qmof-19d3c65.cif +188 -0
  12. qmof_database/relaxed_structures/qmof-1e78f2c.cif +98 -0
  13. qmof_database/relaxed_structures/qmof-2a3ee68.cif +95 -0
  14. qmof_database/relaxed_structures/qmof-2d513b1.cif +147 -0
  15. qmof_database/relaxed_structures/qmof-33426df.cif +91 -0
  16. qmof_database/relaxed_structures/qmof-335b492.cif +111 -0
  17. qmof_database/relaxed_structures/qmof-3503fd0.cif +131 -0
  18. qmof_database/relaxed_structures/qmof-36d351c.cif +128 -0
  19. qmof_database/relaxed_structures/qmof-38716ea.cif +113 -0
  20. qmof_database/relaxed_structures/qmof-3b01793.cif +193 -0
  21. qmof_database/relaxed_structures/qmof-3b967da.cif +127 -0
  22. qmof_database/relaxed_structures/qmof-3bd64b4.cif +171 -0
  23. qmof_database/relaxed_structures/qmof-40fadd9.cif +107 -0
  24. qmof_database/relaxed_structures/qmof-432f5fb.cif +119 -0
  25. qmof_database/relaxed_structures/qmof-43553c8.cif +157 -0
  26. qmof_database/relaxed_structures/qmof-44435b0.cif +103 -0
  27. qmof_database/relaxed_structures/qmof-4815e94.cif +127 -0
  28. qmof_database/relaxed_structures/qmof-4a0f1fc.cif +124 -0
  29. qmof_database/relaxed_structures/qmof-4a746e9.cif +115 -0
  30. qmof_database/relaxed_structures/qmof-4cff130.cif +131 -0
  31. qmof_database/relaxed_structures/qmof-51990f7.cif +173 -0
  32. qmof_database/relaxed_structures/qmof-62f1dcc.cif +118 -0
  33. qmof_database/relaxed_structures/qmof-68488a6.cif +159 -0
  34. qmof_database/relaxed_structures/qmof-6cea7d6.cif +125 -0
  35. qmof_database/relaxed_structures/qmof-6d98f40.cif +205 -0
  36. qmof_database/relaxed_structures/qmof-74ea819.cif +196 -0
  37. qmof_database/relaxed_structures/qmof-76257fc.cif +121 -0
  38. qmof_database/relaxed_structures/qmof-782ea07.cif +78 -0
  39. qmof_database/relaxed_structures/qmof-83713ea.cif +112 -0
  40. qmof_database/relaxed_structures/qmof-89d52dd.cif +100 -0
  41. qmof_database/relaxed_structures/qmof-8d81886.cif +385 -0
  42. qmof_database/relaxed_structures/qmof-8dcabcf.cif +130 -0
  43. qmof_database/relaxed_structures/qmof-8eeb480.cif +184 -0
  44. qmof_database/relaxed_structures/qmof-90e8464.cif +115 -0
  45. qmof_database/relaxed_structures/qmof-9a21157.cif +119 -0
  46. qmof_database/relaxed_structures/qmof-9a9e64a.cif +137 -0
  47. qmof_database/relaxed_structures/qmof-9bd8c04.cif +143 -0
  48. qmof_database/relaxed_structures/qmof-9ca0bbc.cif +188 -0
  49. qmof_database/relaxed_structures/qmof-9f78012.cif +74 -0
  50. qmof_database/relaxed_structures/qmof-ae6a4ef.cif +105 -0
qmof_database/relaxed_structures/qmof-006ae15.cif ADDED
@@ -0,0 +1,160 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_H9PbC13N3O2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.49802563
5
+ _cell_length_b 11.16701136
6
+ _cell_length_c 13.64490000
7
+ _cell_angle_alpha 111.58678940
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 90.00000000
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural H9PbC13N3O2
12
+ _chemical_formula_sum 'H36 Pb4 C52 N12 O8'
13
+ _cell_volume 1204.04728564
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ H H0 1 0.11811802 0.90591067 0.32177774 1 0 0.087984 0 0.967929 0 0 0.089937 0 1.044235 0 0 0.093952 0 1.039736 0 0.14034 0 0.118842 0.086961 0 1.047656 0
50
+ H H1 1 0.61811769 0.09408816 0.17822169 1 0 0.087961 0 0.967935 0 0 0.0899 0 1.044252 0 0 0.093922 0 1.039746 0 0.140316 0 0.118825 0.086925 0 1.047671 0
51
+ H H2 1 0.88187896 0.09409008 0.67822154 1 0 0.08797 0 0.967948 0 0 0.089879 0 1.044296 0 0 0.093901 0 1.039789 0 0.140337 0 0.118828 0.086904 0 1.047714 0
52
+ H H3 1 0.38187929 0.90591067 0.82177994 1 0 0.087984 0 0.96792 0 0 0.089913 0 1.04425 0 0 0.093936 0 1.039742 0 0.140337 0 0.118834 0.086938 0 1.047667 0
53
+ H H4 1 0.36749713 0.55867751 0.29307232 1 0 0.102048 0 0.943858 0 0 0.112706 0 1.005132 0 0 0.115871 0 1.002656 0 0.102458 0 0.107761 0.110139 0 1.007279 0
54
+ H H5 1 0.86749091 0.44132421 0.20692798 1 0 0.102058 0 0.943866 0 0 0.112708 0 1.005132 0 0 0.115874 0 1.002652 0 0.102448 0 0.10776 0.11014 0 1.00728 0
55
+ H H6 1 0.63250927 0.44132710 0.70692884 1 0 0.102074 0 0.943892 0 0 0.112724 0 1.00517 0 0 0.115883 0 1.002699 0 0.102425 0 0.107763 0.110155 0 1.007319 0
56
+ H H7 1 0.13250960 0.55867174 0.79307205 1 0 0.102033 0 0.943932 0 0 0.112693 0 1.005204 0 0 0.115856 0 1.002728 0 0.102421 0 0.107748 0.110124 0 1.007352 0
57
+ H H8 1 0.22560887 0.44857687 0.11875490 1 0 0.100382 0 0.958255 0 0 0.111548 0 1.018531 0 0 0.114414 0 1.01795 0 0.082145 0 0.106601 0.109618 0 1.018719 0
58
+ H H9 1 0.72559913 0.55142389 0.38124291 1 0 0.100411 0 0.958179 0 0 0.111576 0 1.018449 0 0 0.114444 0 1.017871 0 0.082162 0 0.106633 0.109644 0 1.018639 0
59
+ H H10 1 0.77440105 0.55142581 0.88124495 1 0 0.100382 0 0.958205 0 0 0.111545 0 1.018478 0 0 0.114414 0 1.0179 0 0.082127 0 0.106618 0.109613 0 1.018669 0
60
+ H H11 1 0.27440138 0.44857398 0.61875550 1 0 0.100406 0 0.958193 0 0 0.111568 0 1.018467 0 0 0.114437 0 1.017889 0 0.082132 0 0.106623 0.109637 0 1.018657 0
61
+ H H12 1 0.05439381 0.58400068 0.05137390 1 0 0.070629 0 0.961683 0 0 0.079381 0 1.03013 0 0 0.082132 0 1.026969 0 0.087425 0 0.113161 0.077366 0 1.032542 0
62
+ H H13 1 0.55438877 0.41599719 0.44862524 1 0 0.070604 0 0.961715 0 0 0.079388 0 1.030125 0 0 0.082137 0 1.026964 0 0.08741 0 0.113202 0.077373 0 1.032536 0
63
+ H H14 1 0.94561023 0.41599815 0.94862553 1 0 0.07064 0 0.96171 0 0 0.079428 0 1.030106 0 0 0.082179 0 1.026946 0 0.087397 0 0.113205 0.077414 0 1.032517 0
64
+ H H15 1 0.44560821 0.58400357 0.55137477 1 0 0.070578 0 0.961698 0 0 0.079367 0 1.030103 0 0 0.082118 0 1.026941 0 0.087469 0 0.113195 0.077353 0 1.032514 0
65
+ H H16 1 0.21407090 0.12979772 0.60310434 1 0 0.063543 0 0.926671 0 0 0.076932 0 0.995075 0 0 0.07994 0 0.989999 0 0.086049 0 0.116398 0.074596 0 0.998858 0
66
+ H H17 1 0.71407057 0.87020303 0.89689201 1 0 0.063553 0 0.926686 0 0 0.076915 0 0.995118 0 0 0.079921 0 0.990045 0 0.086094 0 0.1164 0.07458 0 0.998901 0
67
+ H H18 1 0.78592844 0.87020688 0.39689390 1 0 0.063571 0 0.9267 0 0 0.076931 0 0.995128 0 0 0.079935 0 0.990057 0 0.086109 0 0.1164 0.074598 0 0.998903 0
68
+ H H19 1 0.28592877 0.12979387 0.10310611 1 0 0.063566 0 0.926656 0 0 0.07695 0 0.995066 0 0 0.079958 0 0.989992 0 0.086105 0 0.116415 0.074615 0 0.998848 0
69
+ H H20 1 0.59104788 0.19014670 0.95159360 1 0 0.120713 0 0.962609 0 0 0.126635 0 1.026721 0 0 0.130613 0 1.025286 0 0.059955 0 0.098397 0.123903 0 1.027698 0
70
+ H H21 1 0.09104703 0.80984924 0.54840202 1 0 0.120746 0 0.96265 0 0 0.12667 0 1.026754 0 0 0.130649 0 1.025318 0 0.059888 0 0.098414 0.123938 0 1.02773 0
71
+ H H22 1 0.40895146 0.80985021 0.04840305 1 0 0.120759 0 0.962656 0 0 0.126683 0 1.026753 0 0 0.130661 0 1.025319 0 0.05991 0 0.098433 0.12395 0 1.027729 0
72
+ H H23 1 0.90895231 0.19014959 0.45159814 1 0 0.120728 0 0.962647 0 0 0.126651 0 1.026753 0 0 0.130629 0 1.025319 0 0.059898 0 0.098407 0.123918 0 1.027729 0
73
+ H H24 1 0.46608120 0.40661139 0.02440219 1 0 0.082941 0 0.966713 0 0 0.096223 0 1.024876 0 0 0.098477 0 1.023778 0 0.07568 0 0.095228 0.094473 0 1.025957 0
74
+ H H25 1 0.96608087 0.59338455 0.47559637 1 0 0.082923 0 0.966687 0 0 0.096209 0 1.024849 0 0 0.098462 0 1.023752 0 0.075645 0 0.095205 0.094458 0 1.025933 0
75
+ H H26 1 0.53392049 0.59338744 0.97559724 1 0 0.082939 0 0.966704 0 0 0.096236 0 1.024853 0 0 0.09849 0 1.023756 0 0.075668 0 0.095217 0.094486 0 1.025937 0
76
+ H H27 1 0.03391964 0.40661331 0.52440423 1 0 0.082925 0 0.966704 0 0 0.09622 0 1.024857 0 0 0.098474 0 1.02376 0 0.075649 0 0.095211 0.09447 0 1.025941 0
77
+ H H28 1 0.27888125 0.47623156 0.91337400 1 0 0.091508 0 0.96884 0 0 0.10043 0 1.034637 0 0 0.103274 0 1.034552 0 0.024269 0 0.093534 0.098751 0 1.034012 0
78
+ H H29 1 0.77888562 0.52376727 0.58662836 1 0 0.091536 0 0.968813 0 0 0.100432 0 1.034641 0 0 0.103276 0 1.034554 0 0.024245 0 0.093524 0.098752 0 1.034017 0
79
+ H H30 1 0.72111809 0.52377112 0.08662879 1 0 0.091512 0 0.968804 0 0 0.100416 0 1.034622 0 0 0.10326 0 1.034537 0 0.024248 0 0.093526 0.098736 0 1.033998 0
80
+ H H31 1 0.22111724 0.47623060 0.41337298 1 0 0.091553 0 0.968833 0 0 0.10046 0 1.034642 0 0 0.103305 0 1.034556 0 0.024226 0 0.093543 0.098781 0 1.034017 0
81
+ H H32 1 0.21614197 0.32408454 0.73238260 1 0 0.084065 0 0.956585 0 0 0.097759 0 1.01502 0 0 0.100168 0 1.013778 0 0.048314 0 0.097717 0.095995 0 1.015886 0
82
+ H H33 1 0.71614399 0.67591718 0.76761916 1 0 0.084076 0 0.956593 0 0 0.097763 0 1.015037 0 0 0.100178 0 1.013787 0 0.048432 0 0.097726 0.096003 0 1.015891 0
83
+ H H34 1 0.78385737 0.67591911 0.26761974 1 0 0.084066 0 0.956576 0 0 0.09775 0 1.015023 0 0 0.100166 0 1.013772 0 0.048413 0 0.097715 0.095976 0 1.015898 0
84
+ H H35 1 0.28385770 0.32408261 0.23238276 1 0 0.084075 0 0.956541 0 0 0.097779 0 1.014968 0 0 0.10018 0 1.013735 0 0.048316 0 0.09773 0.096007 0 1.015841 0
85
+ Pb Pb36 1 0.60089722 0.86820376 0.60268729 1 0 1.07743 0 1.7335 0 0 0.867421 0 2.165536 0 0 0.915284 0 2.138765 0 1.300344 0 0.577147 0.833607 0 2.183782 0
86
+ Pb Pb37 1 0.10089991 0.13179604 0.89731243 1 0 1.077443 0 1.733478 0 0 0.867448 0 2.16552 0 0 0.915313 0 2.13874 0 1.300389 0 0.577158 0.833633 0 2.183766 0
87
+ Pb Pb38 1 0.39909858 0.13179700 0.39731272 1 0 1.077405 0 1.733482 0 0 0.867396 0 2.165534 0 0 0.91526 0 2.138756 0 1.300395 0 0.577141 0.833581 0 2.183779 0
88
+ Pb Pb39 1 0.89910061 0.86820376 0.10268802 1 0 1.077401 0 1.733508 0 0 0.867397 0 2.165574 0 0 0.915261 0 2.138795 0 1.300418 0 0.577139 0.833581 0 2.183821 0
89
+ C C40 1 0.14936058 0.80556467 0.27880804 1 0 0.123882 0 3.648696 0 0 0.081659 0 3.899113 0 0 0.091199 0 3.913462 0 0.48597 0 0.061657 0.074754 0 3.890087 0
90
+ C C41 1 0.64935671 0.19443416 0.22119139 1 0 0.12393 0 3.648627 0 0 0.081736 0 3.899012 0 0 0.091271 0 3.913358 0 0.48597 0 0.061703 0.074832 0 3.889987 0
91
+ C C42 1 0.85064229 0.19443705 0.72119079 1 0 0.123937 0 3.648636 0 0 0.081755 0 3.899026 0 0 0.09129 0 3.913371 0 0.485867 0 0.061698 0.07485 0 3.89 0
92
+ C C43 1 0.35064262 0.80556371 0.77881141 1 0 0.1239 0 3.648648 0 0 0.08171 0 3.899063 0 0 0.091245 0 3.913407 0 0.485976 0 0.0617 0.074805 0 3.890038 0
93
+ C C44 1 0.25514868 0.74025218 0.32038962 1 0 -0.070206 0 3.72664 0 0 -0.045282 0 3.958931 0 0 -0.05522 0 3.981639 0 0.101747 0 -0.003578 -0.03927 0 3.943789 0
94
+ C C45 1 0.75514599 0.25974761 0.17960864 1 0 -0.070231 0 3.726677 0 0 -0.045293 0 3.958964 0 0 -0.055231 0 3.981675 0 0.102276 0 -0.003565 -0.03928 0 3.943823 0
95
+ C C46 1 0.74485537 0.25975339 0.67960964 1 0 -0.070148 0 3.72657 0 0 -0.045155 0 3.9588 0 0 -0.055094 0 3.981512 0 0.102497 0 -0.003542 -0.039143 0 3.943659 0
96
+ C C47 1 0.24485452 0.74025122 0.82039372 1 0 -0.070158 0 3.72663 0 0 -0.045214 0 3.958911 0 0 -0.055149 0 3.981615 0 0.102095 0 -0.003552 -0.039202 0 3.943771 0
97
+ C C48 1 0.28464729 0.61002591 0.26178024 1 0 -0.014222 0 3.676685 0 0 -0.041945 0 3.920825 0 0 -0.036675 0 3.938135 0 -0.08317 0 -0.06133 -0.04435 0 3.908646 0
98
+ C C49 1 0.78464226 0.38997293 0.23821699 1 0 -0.014207 0 3.67663 0 0 -0.041895 0 3.920717 0 0 -0.036626 0 3.938028 0 -0.083634 0 -0.061325 -0.0443 0 3.908538 0
99
+ C C50 1 0.71535793 0.38997678 0.73821815 1 0 -0.014305 0 3.676617 0 0 -0.04204 0 3.920742 0 0 -0.036767 0 3.938057 0 -0.083425 0 -0.061365 -0.044444 0 3.908565 0
100
+ C C51 1 0.21535826 0.61002302 0.76178303 1 0 -0.014224 0 3.676538 0 0 -0.041948 0 3.920661 0 0 -0.036677 0 3.937973 0 -0.083418 0 -0.061324 -0.044353 0 3.908483 0
101
+ C C52 1 0.20899207 0.55031832 0.16545956 1 0 -0.119998 0 3.751737 0 0 -0.129438 0 4.00229 0 0 -0.137471 0 4.02406 0 -0.03791 0 -0.083659 -0.124337 0 3.987465 0
102
+ C C53 1 0.70898351 0.44968148 0.33453869 1 0 -0.120133 0 3.751539 0 0 -0.129581 0 4.002107 0 0 -0.137622 0 4.023882 0 -0.03763 0 -0.083721 -0.124478 0 3.987282 0
103
+ C C54 1 0.79101668 0.44968340 0.83453927 1 0 -0.120039 0 3.751567 0 0 -0.129468 0 4.002126 0 0 -0.137508 0 4.023901 0 -0.037629 0 -0.083715 -0.124367 0 3.987303 0
104
+ C C55 1 0.29101701 0.55031735 0.66546000 1 0 -0.120053 0 3.751611 0 0 -0.12949 0 4.002164 0 0 -0.137531 0 4.023941 0 -0.03764 0 -0.083688 -0.124389 0 3.987341 0
105
+ C C56 1 0.11083280 0.62382629 0.12839181 1 0 0.118346 0 3.719567 0 0 0.08536 0 3.969943 0 0 0.09344 0 3.987558 0 0.464296 0 0.046248 0.079281 0 3.9585 0
106
+ C C57 1 0.61082659 0.37617158 0.37160732 1 0 0.118463 0 3.71958 0 0 0.085452 0 3.969961 0 0 0.093534 0 3.987575 0 0.464659 0 0.046208 0.079372 0 3.958519 0
107
+ C C58 1 0.88917360 0.37617351 0.87160717 1 0 0.118408 0 3.719661 0 0 0.085399 0 3.970031 0 0 0.09348 0 3.987645 0 0.464684 0 0.046217 0.07932 0 3.958588 0
108
+ C C59 1 0.38917040 0.62382629 0.62839401 1 0 0.118524 0 3.719667 0 0 0.085521 0 3.970035 0 0 0.093602 0 3.987649 0 0.464673 0 0.046269 0.079441 0 3.958594 0
109
+ C C60 1 0.33694532 0.80441384 0.42310824 1 0 0.466447 0 3.913974 0 0 0.426106 0 4.200832 0 0 0.453298 0 4.206557 0 1.307208 0 0.212108 0.407901 0 4.196244 0
110
+ C C61 1 0.83694499 0.19558499 0.07689119 1 0 0.466504 0 3.91394 0 0 0.426067 0 4.200937 0 0 0.45326 0 4.206663 0 1.306976 0 0.212088 0.407863 0 4.196349 0
111
+ C C62 1 0.66305401 0.19559077 0.57689219 1 0 0.466234 0 3.913968 0 0 0.425765 0 4.200992 0 0 0.45296 0 4.206723 0 1.306682 0 0.211918 0.407562 0 4.196401 0
112
+ C C63 1 0.16305317 0.80440999 0.92311001 1 0 0.466197 0 3.914126 0 0 0.425771 0 4.201102 0 0 0.452963 0 4.206834 0 1.30696 0 0.211952 0.407567 0 4.196511 0
113
+ C C64 1 0.31527912 0.09274375 0.63359451 1 0 0.122264 0 3.686138 0 0 0.075091 0 3.950095 0 0 0.090326 0 3.958654 0 0.566007 0 0.069285 0.065481 0 3.943948 0
114
+ C C65 1 0.81527878 0.90725700 0.86640330 1 0 0.122305 0 3.686254 0 0 0.075135 0 3.950195 0 0 0.090374 0 3.958751 0 0.566016 0 0.06931 0.065524 0 3.944048 0
115
+ C C66 1 0.68472140 0.90726086 0.36640519 1 0 0.122211 0 3.686107 0 0 0.07505 0 3.950068 0 0 0.090288 0 3.958623 0 0.566077 0 0.069261 0.065442 0 3.943922 0
116
+ C C67 1 0.18471820 0.09274183 0.13359540 1 0 0.122277 0 3.686075 0 0 0.075073 0 3.950072 0 0 0.090309 0 3.958628 0 0.566059 0 0.069264 0.065462 0 3.943924 0
117
+ C C68 1 0.36986827 0.17293619 0.73685413 1 0 -0.128421 0 3.824536 0 0 -0.102663 0 4.055702 0 0 -0.115707 0 4.083294 0 -0.077676 0 -0.035916 -0.094514 0 4.037179 0
118
+ C C69 1 0.86987146 0.82706457 0.76314368 1 0 -0.128502 0 3.824586 0 0 -0.102709 0 4.05565 0 0 -0.115753 0 4.083243 0 -0.077934 0 -0.035929 -0.094563 0 4.03713 0
119
+ C C70 1 0.63012872 0.82706746 0.26314455 1 0 -0.128518 0 3.82457 0 0 -0.102721 0 4.055627 0 0 -0.115758 0 4.083216 0 -0.077859 0 -0.03594 -0.094572 0 4.037104 0
120
+ C C71 1 0.13012905 0.17293426 0.23685575 1 0 -0.128541 0 3.824577 0 0 -0.102702 0 4.055617 0 0 -0.115736 0 4.083201 0 -0.077903 0 -0.035913 -0.09455 0 4.037093 0
121
+ C C72 1 0.48257209 0.13500489 0.79924234 1 0 0.338906 0 3.879733 0 0 0.322409 0 4.133686 0 0 0.340624 0 4.148846 0 0.696299 0 0.094989 0.309945 0 4.123366 0
122
+ C C73 1 0.98257529 0.86499298 0.70075460 1 0 0.338927 0 3.879699 0 0 0.322511 0 4.133517 0 0 0.340725 0 4.148677 0 0.696533 0 0.095007 0.310048 0 4.123195 0
123
+ C C74 1 0.51742725 0.86499491 0.20075591 1 0 0.338926 0 3.879825 0 0 0.322508 0 4.133628 0 0 0.340719 0 4.148787 0 0.69652 0 0.095017 0.310044 0 4.123308 0
124
+ C C75 1 0.01742522 0.13500489 0.29924527 1 0 0.338995 0 3.879735 0 0 0.322556 0 4.133568 0 0 0.340766 0 4.148728 0 0.69653 0 0.095057 0.310091 0 4.123248 0
125
+ C C76 1 0.50994315 0.22218226 0.90435887 1 0 -0.221397 0 3.745856 0 0 -0.235296 0 3.996835 0 0 -0.244826 0 4.01771 0 -0.03113 0 -0.116431 -0.228671 0 3.982533 0
126
+ C C77 1 0.00994584 0.77781560 0.59563881 1 0 -0.221434 0 3.74584 0 0 -0.235367 0 3.996815 0 0 -0.244897 0 4.017689 0 -0.031145 0 -0.116433 -0.228743 0 3.982512 0
127
+ C C78 1 0.49005618 0.77781753 0.09564012 1 0 -0.221463 0 3.745927 0 0 -0.235396 0 3.996894 0 0 -0.244924 0 4.017768 0 -0.031094 0 -0.116467 -0.22877 0 3.98259 0
128
+ C C79 1 0.99005703 0.22218323 0.40436135 1 0 -0.221428 0 3.745883 0 0 -0.235351 0 3.996857 0 0 -0.244879 0 4.017732 0 -0.031141 0 -0.116465 -0.228724 0 3.982554 0
129
+ C C80 1 0.43907964 0.34192584 0.94424932 1 0 -0.063619 0 3.861229 0 0 -0.075325 0 4.107294 0 0 -0.072533 0 4.129425 0 -0.079916 0 -0.099051 -0.077006 0 4.091868 0
130
+ C C81 1 0.93908048 0.65807203 0.55575128 1 0 -0.063594 0 3.861189 0 0 -0.075295 0 4.107237 0 0 -0.072502 0 4.129369 0 -0.079954 0 -0.099041 -0.076976 0 4.091811 0
131
+ C C82 1 0.56092088 0.65807299 0.05575157 1 0 -0.063595 0 3.861235 0 0 -0.075311 0 4.107285 0 0 -0.072517 0 4.129416 0 -0.079984 0 -0.099044 -0.07699 0 4.091858 0
132
+ C C83 1 0.06092003 0.34192777 0.44424990 1 0 -0.063628 0 3.86123 0 0 -0.075341 0 4.10728 0 0 -0.072547 0 4.129411 0 -0.079963 0 -0.099052 -0.07702 0 4.091854 0
133
+ C C84 1 0.33366221 0.38136526 0.88222213 1 0 -0.161382 0 3.870963 0 0 -0.175064 0 4.129058 0 0 -0.184115 0 4.155885 0 -0.117288 0 -0.125269 -0.1684 0 4.109407 0
134
+ C C85 1 0.83366658 0.61863068 0.61777716 1 0 -0.161411 0 3.870899 0 0 -0.175075 0 4.129003 0 0 -0.184125 0 4.155831 0 -0.11727 0 -0.125279 -0.168411 0 4.109353 0
135
+ C C86 1 0.66633242 0.61863260 0.11777847 1 0 -0.161344 0 3.870855 0 0 -0.175009 0 4.128951 0 0 -0.184059 0 4.15578 0 -0.117219 0 -0.125248 -0.168345 0 4.109296 0
136
+ C C87 1 0.16633158 0.38136815 0.38222227 1 0 -0.161409 0 3.870945 0 0 -0.175079 0 4.129055 0 0 -0.184132 0 4.155882 0 -0.117198 0 -0.125274 -0.168416 0 4.109402 0
137
+ C C88 1 0.30035447 0.29675632 0.78089547 1 0 -0.101409 0 3.829719 0 0 -0.119402 0 4.074208 0 0 -0.117231 0 4.098021 0 0.031944 0 -0.094125 -0.119844 0 4.05718 0
138
+ C C89 1 0.80035296 0.70324348 0.71910278 1 0 -0.101416 0 3.829618 0 0 -0.119416 0 4.074093 0 0 -0.117252 0 4.097904 0 0.03192 0 -0.09413 -0.119857 0 4.057066 0
139
+ C C90 1 0.69964604 0.70324636 0.21910439 1 0 -0.101404 0 3.829519 0 0 -0.119406 0 4.074002 0 0 -0.117242 0 4.09781 0 0.031793 0 -0.094119 -0.11984 0 4.056974 0
140
+ C C91 1 0.19964284 0.29675536 0.28089738 1 0 -0.101396 0 3.829584 0 0 -0.119423 0 4.074065 0 0 -0.117251 0 4.097882 0 0.032 0 -0.094136 -0.11986 0 4.057037 0
141
+ N N92 1 0.08169309 0.74892148 0.18434886 1 0 -0.31309 0 3.240179 0 0 -0.230347 0 3.49007 0 0 -0.249549 0 3.510948 0 -1.261743 0 -0.298072 -0.217331 0 3.47642 0
142
+ N N93 1 0.58168923 0.25107735 0.31565131 1 0 -0.31311 0 3.240231 0 0 -0.230393 0 3.490149 0 0 -0.249593 0 3.511023 0 -1.26222 0 -0.298085 -0.217378 0 3.4765 0
143
+ N N94 1 0.91830860 0.25107831 0.81565086 1 0 -0.313152 0 3.240284 0 0 -0.230435 0 3.490192 0 0 -0.249636 0 3.511067 0 -1.262204 0 -0.298079 -0.21742 0 3.476542 0
144
+ N N95 1 0.41830893 0.74892148 0.68434886 1 0 -0.313221 0 3.240219 0 0 -0.230516 0 3.490148 0 0 -0.249716 0 3.511024 0 -1.262144 0 -0.298186 -0.217501 0 3.476501 0
145
+ N N96 1 0.29355760 0.92617980 0.47731826 1 0 -0.442968 0 3.060344 0 0 -0.4059 0 3.34046 0 0 -0.429508 0 3.360012 0 -0.792591 0 -0.255647 -0.389584 0 3.326424 0
146
+ N N97 1 0.79355844 0.07381999 0.02268000 1 0 -0.442968 0 3.060348 0 0 -0.405872 0 3.340493 0 0 -0.429478 0 3.360046 0 -0.792605 0 -0.255632 -0.389556 0 3.326457 0
147
+ N N98 1 0.70644292 0.07382385 0.52268116 1 0 -0.442936 0 3.060234 0 0 -0.405827 0 3.340393 0 0 -0.429435 0 3.359949 0 -0.792534 0 -0.255613 -0.389513 0 3.326358 0
148
+ N N99 1 0.20644089 0.92617691 0.97732032 1 0 -0.44291 0 3.060238 0 0 -0.405814 0 3.340398 0 0 -0.42942 0 3.359952 0 -0.792525 0 -0.25562 -0.389499 0 3.326362 0
149
+ N N100 1 0.36965527 0.98049243 0.57275033 1 0 -0.196633 0 3.284427 0 0 -0.119943 0 3.544002 0 0 -0.132821 0 3.56504 0 -0.839503 0 -0.210318 -0.111409 0 3.52927 0
150
+ N N101 1 0.86965494 0.01950736 0.92724792 1 0 -0.196662 0 3.284517 0 0 -0.119983 0 3.544129 0 0 -0.13287 0 3.565182 0 -0.839516 0 -0.210356 -0.111448 0 3.529395 0
151
+ N N102 1 0.63034406 0.01951218 0.42724864 1 0 -0.196532 0 3.284267 0 0 -0.119872 0 3.543887 0 0 -0.132758 0 3.564938 0 -0.839599 0 -0.210295 -0.111337 0 3.52915 0
152
+ N N103 1 0.13034204 0.98048954 0.07275313 1 0 -0.196592 0 3.284312 0 0 -0.119935 0 3.54395 0 0 -0.132822 0 3.565001 0 -0.839616 0 -0.210327 -0.111401 0 3.529218 0
153
+ O O104 1 0.43910317 0.73811038 0.45068595 1 0 -0.620697 0 2.00596 0 0 -0.551309 0 2.247908 0 0 -0.58045 0 2.245322 0 -1.167692 0 -0.310914 -0.531037 0 2.248943 0
154
+ O O105 1 0.93910284 0.26188845 0.04931348 1 0 -0.620733 0 2.005931 0 0 -0.551308 0 2.247927 0 0 -0.580447 0 2.245334 0 -1.167669 0 -0.310912 -0.531037 0 2.248961 0
155
+ O O106 1 0.56089499 0.26189423 0.54931522 1 0 -0.62059 0 2.005844 0 0 -0.551134 0 2.247843 0 0 -0.580263 0 2.245232 0 -1.167761 0 -0.310778 -0.53086 0 2.248872 0
156
+ O O107 1 0.06089414 0.73810749 0.95068655 1 0 -0.620564 0 2.005953 0 0 -0.551115 0 2.247933 0 0 -0.580244 0 2.245324 0 -1.167804 0 -0.310795 -0.530839 0 2.248956 0
157
+ O O108 1 0.55797784 0.02585766 0.76647722 1 0 -0.597048 0 2.076929 0 0 -0.517664 0 2.322977 0 0 -0.546892 0 2.322294 0 -1.171826 0 -0.31474 -0.496999 0 2.322744 0
158
+ O O109 1 0.05798170 0.97414021 0.73351972 1 0 -0.597012 0 2.076829 0 0 -0.517701 0 2.322884 0 0 -0.546925 0 2.322199 0 -1.171844 0 -0.314758 -0.497036 0 2.322653 0
159
+ O O110 1 0.44201914 0.97414118 0.23352001 1 0 -0.597026 0 2.076888 0 0 -0.517703 0 2.32293 0 0 -0.54693 0 2.322245 0 -1.171849 0 -0.314758 -0.497038 0 2.322699 0
160
+ O O111 1 0.94201763 0.02585958 0.26648000 1 0 -0.59703 0 2.076873 0 0 -0.517733 0 2.322966 0 0 -0.546959 0 2.32228 0 -1.171867 0 -0.314771 -0.49707 0 2.322736 0
qmof_database/relaxed_structures/qmof-04972fd.cif ADDED
@@ -0,0 +1,87 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH6C11NO8
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.99186347
5
+ _cell_length_b 9.18566728
6
+ _cell_length_c 10.88819170
7
+ _cell_angle_alpha 93.82421676
8
+ _cell_angle_beta 88.44386894
9
+ _cell_angle_gamma 88.74583185
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH6C11NO8
12
+ _chemical_formula_sum 'Zn2 H12 C22 N2 O16'
13
+ _cell_volume 797.00970268
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 0.66319705 0.50510370 0.49574732 1 1.301229 0 0.700074 0.827885 0 2.47858 0
35
+ Zn Zn1 1 0.33781739 0.51292603 0.50733674 1 1.278122 0 0.69794 0.826489 0 2.480574 0
36
+ H H2 1 0.76040439 0.55212997 0.12290695 1 0.109279 0 0.121019 0.122761 0 0.974323 0
37
+ H H3 1 0.23783319 0.47887509 0.07008800 1 0.069039 0 0.105443 0.08466 0 1.01165 0
38
+ H H4 1 0.76134546 0.44860146 0.92618599 1 0.05002 0 0.107849 0.090372 0 1.026272 0
39
+ H H5 1 0.24750730 0.57390542 0.88434624 1 0.147404 0 0.123783 0.131905 0 0.981062 0
40
+ H H6 1 0.74035608 0.81909984 0.06503457 1 0.104395 0 0.115774 0.059139 0 0.953786 0
41
+ H H7 1 0.29397592 0.78166460 0.19055706 1 0.129007 0 0.111001 0.05813 0 0.997445 0
42
+ H H8 1 0.73301266 0.75165252 0.83276301 1 0.119469 0 0.110087 0.056762 0 0.997588 0
43
+ H H9 1 0.27129041 0.83407699 0.96468147 1 0.099571 0 0.11596 0.056081 0 0.949194 0
44
+ H H10 1 0.79102400 0.33483565 0.08530429 1 0.061037 0 0.115807 0.062077 0 0.968944 0
45
+ H H11 1 0.38787840 0.24746208 0.22823269 1 0.100476 0 0.11847 0.071221 0 0.967699 0
46
+ H H12 1 0.55957853 0.11294976 0.87568970 1 0.134585 0 0.112642 0.058451 0 0.978385 0
47
+ H H13 1 0.18917390 0.35317254 0.91545168 1 0.083348 0 0.10899 0.051281 0 0.986564 0
48
+ C C14 1 0.49779179 0.78744745 0.50599910 1 1.694724 0 0.239701 0.677483 0 4.191046 0
49
+ C C15 1 0.49346834 0.50931197 0.26108823 1 1.556747 0 0.217747 0.569832 0 4.160025 0
50
+ C C16 1 0.51261635 0.51048663 0.73955396 1 1.586068 0 0.22635 0.590092 0 4.111228 0
51
+ C C17 1 0.49744216 0.23052135 0.49262222 1 1.644849 0 0.234878 0.667804 0 4.20467 0
52
+ C C18 1 0.49728399 0.94352206 0.50243500 1 -0.372046 0 0.000163 -0.074724 0 3.874764 0
53
+ C C19 1 0.65011174 0.59051474 0.07379349 1 -0.043737 0 -0.082638 -0.134417 0 3.827006 0
54
+ C C20 1 0.32622482 0.56891176 0.07158298 1 -0.049112 0 -0.088233 -0.118097 0 3.78971 0
55
+ C C21 1 0.68210840 0.54804208 0.93482400 1 0.006532 0 -0.090692 -0.128149 0 3.801935 0
56
+ C C22 1 0.36120834 0.60353275 0.93535006 1 -0.064253 0 -0.082603 -0.143248 0 3.810645 0
57
+ C C23 1 0.49614941 0.07482340 0.49718342 1 0.243736 0 -0.005139 -0.087256 0 3.888477 0
58
+ C C24 1 0.50635898 0.34706080 0.06441699 1 -0.027999 0 -0.008151 -0.076396 0 3.688954 0
59
+ C C25 1 0.47822068 0.34571088 0.91971918 1 -0.041349 0 -0.007607 -0.068929 0 3.639108 0
60
+ C C26 1 0.49387120 0.51015603 0.12058179 1 0.06097 0 -0.000223 -0.030076 0 3.718315 0
61
+ C C27 1 0.51071118 0.50606130 0.88001023 1 0.043913 0 0.003889 -0.015889 0 3.671789 0
62
+ C C28 1 0.64954278 0.75161266 0.11433193 1 0.926339 0 0.113985 0.310617 0 3.852526 0
63
+ C C29 1 0.22555561 0.68856195 0.14799960 1 0.892478 0 0.096122 0.299291 0 3.908992 0
64
+ C C30 1 0.79320761 0.65512368 0.87016024 1 0.918529 0 0.09736 0.30848 0 3.906324 0
65
+ C C31 1 0.36968554 0.76418336 0.91372575 1 0.927806 0 0.115246 0.314113 0 3.860446 0
66
+ C C32 1 0.67482359 0.27135927 0.09299815 1 0.966465 0 0.10968 0.273611 0 3.871549 0
67
+ C C33 1 0.37760811 0.25182809 0.12705159 1 0.973041 0 0.119741 0.290552 0 3.865629 0
68
+ C C34 1 0.59627895 0.22524208 0.85577945 1 0.940654 0 0.10423 0.27044 0 3.900893 0
69
+ C C35 1 0.30359040 0.29493282 0.87613175 1 0.979507 0 0.097529 0.269501 0 3.918408 0
70
+ N N36 1 0.06821407 0.51247624 0.51359666 1 0.110159 0 0.097988 0.155657 0 2.959346 0
71
+ N N37 1 0.93250920 0.50404537 0.49806527 1 -0.012992 0 0.096435 0.15275 0 2.959157 0
72
+ O O38 1 0.63823685 0.72090098 0.48405372 1 -1.120944 0 -0.302579 -0.523394 0 2.272185 0
73
+ O O39 1 0.35781868 0.72997020 0.52964419 1 -1.124594 0 -0.302562 -0.52024 0 2.257932 0
74
+ O O40 1 0.63218816 0.47619735 0.30809735 1 -1.161215 0 -0.308915 -0.535946 0 2.332197 0
75
+ O O41 1 0.35458757 0.53453016 0.31888972 1 -1.150764 0 -0.297734 -0.523729 0 2.356257 0
76
+ O O42 1 0.65004996 0.53476760 0.68456827 1 -1.146752 0 -0.291058 -0.517989 0 2.381002 0
77
+ O O43 1 0.37277855 0.48986182 0.68869461 1 -1.158821 0 -0.305173 -0.52815 0 2.356942 0
78
+ O O44 1 0.63744823 0.29095793 0.51047318 1 -1.11753 0 -0.297066 -0.512273 0 2.283512 0
79
+ O O45 1 0.35902483 0.29480985 0.47061630 1 -1.132348 0 -0.308971 -0.540605 0 2.271287 0
80
+ O O46 1 0.56450569 0.80487977 0.20145301 1 -1.078835 0 -0.237239 -0.329501 0 2.195311 0
81
+ O O47 1 0.07323656 0.68121108 0.15852180 1 -1.049682 0 -0.273817 -0.366388 0 2.127433 0
82
+ O O48 1 0.94544992 0.63554403 0.86477084 1 -1.083247 0 -0.276636 -0.376089 0 2.140048 0
83
+ O O49 1 0.46668898 0.81699342 0.84138854 1 -1.08316 0 -0.236696 -0.328624 0 2.170121 0
84
+ O O50 1 0.67952804 0.14511968 0.12120650 1 -1.04857 0 -0.230284 -0.310227 0 2.13844 0
85
+ O O51 1 0.27120000 0.18367064 0.07143923 1 -1.06105 0 -0.214136 -0.290949 0 2.172411 0
86
+ O O52 1 0.72001988 0.24789534 0.79313817 1 -1.071876 0 -0.242086 -0.306153 0 2.168244 0
87
+ O O53 1 0.29667587 0.20420235 0.78949456 1 -1.058622 0 -0.24564 -0.320001 0 2.15476 0
qmof_database/relaxed_structures/qmof-0543584.cif ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH12C6(N5O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.42183705
5
+ _cell_length_b 9.88662799
6
+ _cell_length_c 11.80699445
7
+ _cell_angle_alpha 70.80453641
8
+ _cell_angle_beta 74.18977499
9
+ _cell_angle_gamma 71.05398513
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH12C6(N5O3)2
12
+ _chemical_formula_sum 'Mn2 H24 C12 N20 O12'
13
+ _cell_volume 657.97673171
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_ddec_charge
28
+ _atom_site_hle17_ddec_spin_density
29
+ _atom_site_hle17_ddec_sum_bond_order
30
+ _atom_site_hle17_magmom
31
+ _atom_site_hse06_10hf_ddec_charge
32
+ _atom_site_hse06_10hf_ddec_spin_density
33
+ _atom_site_hse06_10hf_ddec_sum_bond_order
34
+ _atom_site_hse06_10hf_magmom
35
+ _atom_site_hse06_ddec_charge
36
+ _atom_site_hse06_ddec_spin_density
37
+ _atom_site_hse06_ddec_sum_bond_order
38
+ _atom_site_hse06_magmom
39
+ _atom_site_pbe_cm5_charge
40
+ _atom_site_pbe_ddec_charge
41
+ _atom_site_pbe_ddec_spin_density
42
+ _atom_site_pbe_ddec_sum_bond_order
43
+ _atom_site_pbe_magmom
44
+ Mn Mn0 1 0.99999621 0.00000157 0.99999744 1 1.22004 4.798183 1.786808 4.694 1.053145 4.723255 2.30227 4.555 1.108833 4.761263 2.229889 4.61 0.603631 1.009741 4.685707 2.355008 4.502
45
+ Mn Mn1 1 0.99999598 0.50000126 0.50000252 1 1.220012 4.798159 1.787045 4.694 1.052947 4.723288 2.302356 4.555 1.108547 4.761261 2.230194 4.61 0.603717 1.009272 4.685605 2.355193 4.502
46
+ H H2 1 0.69018499 0.91709464 0.21748847 1 0.409821 0.000153 0.879453 0.001 0.374837 0.000805 0.96032 0.002 0.384649 0.000474 0.946008 0.001 0.294711 0.367735 0.001138 0.970663 0.002
47
+ H H3 1 0.82463107 0.58297037 0.28249745 1 0.410261 0.000164 0.878346 0.001 0.375286 0.000821 0.959385 0.002 0.385093 0.000486 0.94511 0.001 0.294799 0.368167 0.001147 0.969743 0.002
48
+ H H4 1 0.30980315 0.08290570 0.78250538 1 0.409803 0.000153 0.879331 0.001 0.374822 0.000805 0.960306 0.002 0.384632 0.000474 0.945996 0.001 0.294713 0.367722 0.001138 0.970646 0.002
49
+ H H5 1 0.17537126 0.41702773 0.71750619 1 0.410255 0.000163 0.878267 0.001 0.375255 0.000822 0.959401 0.002 0.385063 0.000486 0.945125 0.001 0.294798 0.368137 0.001148 0.969759 0.002
50
+ H H6 1 0.59502470 0.89590455 0.11407323 1 0.40355 0.000234 0.901334 0.001 0.360529 0.000866 0.986797 0.002 0.370817 0.000548 0.971855 0.002 0.295454 0.35313 0.001175 0.997503 0.002
51
+ H H7 1 0.60485177 0.60407412 0.38600765 1 0.404824 0.000233 0.899781 0.001 0.361795 0.00086 0.985129 0.002 0.372133 0.000545 0.970105 0.002 0.295653 0.354405 0.001175 0.995841 0.002
52
+ H H8 1 0.40496658 0.10409913 0.88591869 1 0.403606 0.000233 0.901275 0.001 0.360567 0.000866 0.986752 0.002 0.370855 0.000548 0.971811 0.002 0.295451 0.35317 0.001175 0.997457 0.002
53
+ H H9 1 0.39514845 0.39592398 0.61399164 1 0.404832 0.000233 0.899741 0.001 0.361806 0.00086 0.985107 0.002 0.372144 0.000545 0.970083 0.002 0.295635 0.354416 0.001175 0.995819 0.002
54
+ H H10 1 0.34756851 0.14953094 0.55175566 1 0.34041 1.5e-05 0.907085 0.0 0.315106 0.000129 0.98515 0.0 0.3238 7.3e-05 0.976786 0.0 0.302888 0.308845 0.000185 0.991204 0.0
55
+ H H11 1 0.04874237 0.35035734 0.94858646 1 0.340644 -7e-06 0.905964 0.0 0.314955 0.000101 0.985046 0.0 0.323681 5e-05 0.976669 0.0 0.302849 0.308773 0.000192 0.991061 0.0
56
+ H H12 1 0.65243107 0.85046829 0.44824037 1 0.34037 1.4e-05 0.907121 0.0 0.315041 0.000129 0.985221 0.0 0.323736 7.4e-05 0.976856 0.0 0.302855 0.308779 0.000185 0.991276 0.0
57
+ H H13 1 0.95125957 0.64963855 0.05141246 1 0.340629 -6e-06 0.905975 0.0 0.314929 0.000102 0.985066 0.0 0.323654 5e-05 0.976692 0.0 0.302827 0.308747 0.000191 0.991082 0.0
58
+ H H14 1 0.32084485 0.97392712 0.62778630 1 0.346376 1.6e-05 0.921688 0.0 0.324727 6.3e-05 0.989953 0.0 0.333227 3.8e-05 0.982492 0.0 0.299153 0.318787 8.6e-05 0.995058 0.0
59
+ H H15 1 0.92276534 0.52588340 0.87243509 1 0.346321 -2.9e-05 0.92181 0.0 0.324785 6e-06 0.989902 0.0 0.333242 -1.2e-05 0.982498 0.0 0.299175 0.318815 8.3e-05 0.995147 0.0
60
+ H H16 1 0.67915234 0.02607653 0.37221264 1 0.34635 1.5e-05 0.921686 0.0 0.324723 6.3e-05 0.989927 0.0 0.333221 3.8e-05 0.982466 0.0 0.29912 0.318783 8.6e-05 0.995029 0.0
61
+ H H17 1 0.07725074 0.47411804 0.12756251 1 0.346306 -3e-05 0.921818 0.0 0.324837 6e-06 0.989809 0.0 0.333293 -1.1e-05 0.982406 0.0 0.299203 0.318866 8.3e-05 0.995058 0.0
62
+ H H18 1 0.08418648 0.83409717 0.63642586 1 0.125663 -4e-06 0.922851 0.0 0.134182 0.000235 0.988319 0.0 0.136676 0.000133 0.987195 0.0 0.124864 0.132343 0.000335 0.989255 0.0
63
+ H H19 1 0.55616848 0.66570705 0.86362588 1 0.125627 -3.1e-05 0.924301 0.0 0.134608 0.000176 0.989222 0.0 0.137078 9e-05 0.988177 0.0 0.125154 0.132881 0.000281 0.989967 0.0
64
+ H H20 1 0.91581985 0.16590539 0.36356788 1 0.12567 1e-06 0.922823 0.0 0.134141 0.000235 0.988361 0.0 0.136632 0.000134 0.987242 0.0 0.124855 0.132304 0.000335 0.989297 0.0
65
+ H H21 1 0.44384014 0.33429657 0.13638104 1 0.125624 -3.1e-05 0.924343 0.0 0.134587 0.000176 0.989268 0.0 0.137058 9e-05 0.988227 0.0 0.12514 0.13286 0.000281 0.990007 0.0
66
+ H H22 1 0.78855280 0.85904104 0.66238713 1 0.125799 0.000105 0.939235 0.0 0.135242 0.000345 1.003221 0.0 0.137942 0.000237 1.001549 0.0 0.124855 0.133321 0.000447 1.004428 0.0
67
+ H H23 1 0.31065675 0.64122273 0.83816298 1 0.126824 0.000101 0.938426 0.0 0.136324 0.000337 1.00224 0.0 0.139083 0.00023 1.000484 0.0 0.125192 0.134301 0.000446 1.003653 0.0
68
+ H H24 1 0.21145018 0.14095820 0.33760551 1 0.125795 0.00011 0.939245 0.0 0.135238 0.000344 1.003225 0.0 0.137939 0.000238 1.001551 0.0 0.124868 0.133318 0.000447 1.004431 0.0
69
+ H H25 1 0.68933881 0.35878197 0.16185145 1 0.126809 0.000102 0.938341 0.0 0.136268 0.000337 1.002211 0.0 0.139054 0.00023 1.000427 0.0 0.125167 0.134244 0.000446 1.003622 0.0
70
+ C C26 1 0.92179771 0.83793162 0.82101887 1 0.705425 0.005161 3.876588 0.006 0.655173 0.008851 4.180729 0.009 0.688833 0.006804 4.172673 0.008 0.220894 0.631857 0.010999 4.185472 0.011
71
+ C C27 1 0.58097737 0.66199806 0.67916807 1 0.70569 0.00524 3.875257 0.006 0.65541 0.008925 4.179723 0.009 0.689124 0.006874 4.171719 0.008 0.221814 0.632049 0.010997 4.18456 0.011
72
+ C C28 1 0.07820575 0.16206207 0.17897665 1 0.705309 0.005173 3.876777 0.006 0.655124 0.008848 4.180832 0.009 0.688785 0.006803 4.172781 0.008 0.220933 0.631809 0.010997 4.185573 0.011
73
+ C C29 1 0.41903229 0.33798671 0.32084279 1 0.705778 0.005244 3.875437 0.006 0.65564 0.008931 4.179649 0.009 0.689354 0.006877 4.171647 0.008 0.222025 0.632278 0.011002 4.184487 0.011
74
+ C C30 1 0.92102598 0.88942190 0.68308431 1 -0.171147 0.001916 3.605793 0.002 -0.232845 0.002249 3.85879 0.002 -0.232976 0.001675 3.862753 0.002 -0.050721 -0.232742 0.002856 3.856441 0.002
75
+ C C31 1 0.49424075 0.61058886 0.81718124 1 -0.173729 0.001953 3.606158 0.002 -0.235737 0.002288 3.859197 0.002 -0.235967 0.001712 3.863263 0.002 -0.051893 -0.235581 0.002848 3.856863 0.002
76
+ C C32 1 0.07897762 0.11057844 0.31691026 1 -0.171106 0.001898 3.605791 0.002 -0.232787 0.00225 3.858839 0.002 -0.232904 0.001677 3.862773 0.002 -0.050739 -0.232693 0.002855 3.856499 0.002
77
+ C C33 1 0.50575906 0.38941586 0.18282895 1 -0.173637 0.001954 3.605968 0.002 -0.235601 0.002287 3.858916 0.002 -0.235856 0.001716 3.862981 0.002 -0.051886 -0.235436 0.002849 3.856567 0.002
78
+ C C34 1 0.02831089 0.13505321 0.60903470 1 0.532706 0.001662 3.800512 0.003 0.472569 0.003238 4.091587 0.004 0.496138 0.002486 4.100877 0.003 0.355043 0.456533 0.003957 4.085099 0.005
79
+ C C35 1 0.77244751 0.36481145 0.89119976 1 0.532832 0.001528 3.79677 0.002 0.471696 0.003077 4.089341 0.004 0.49515 0.00234 4.098729 0.003 0.35481 0.45586 0.003831 4.082601 0.005
80
+ C C36 1 0.97168748 0.86495045 0.39096146 1 0.53278 0.001651 3.800376 0.003 0.472624 0.003241 4.091483 0.004 0.496192 0.002482 4.100771 0.003 0.355055 0.456587 0.003957 4.084995 0.005
81
+ C C37 1 0.22755572 0.63519219 0.10880124 1 0.532889 0.001537 3.796643 0.003 0.471685 0.003077 4.089293 0.004 0.495141 0.002339 4.098672 0.003 0.3548 0.455848 0.00383 4.082556 0.005
82
+ N N38 1 0.88503022 0.04858816 0.63625840 1 -0.056059 -0.000313 3.513007 0.0 0.023605 0.000333 3.751765 0.0 0.008972 -4.6e-05 3.77378 0.0 -0.134283 0.033087 0.000702 3.73729 0.0
83
+ N N39 1 0.57012392 0.45138334 0.86387082 1 -0.055476 -0.00025 3.509469 0.0 0.024018 0.000383 3.749148 0.0 0.009487 -5e-06 3.771174 0.0 -0.134935 0.033566 0.000784 3.734553 0.001
84
+ N N40 1 0.11497590 0.95141328 0.36373944 1 -0.05615 -0.000302 3.513112 0.0 0.02354 0.00033 3.751837 0.0 0.008906 -4.5e-05 3.773853 0.0 -0.134286 0.033027 0.000702 3.737364 0.0
85
+ N N41 1 0.42987217 0.54862249 0.13613756 1 -0.055456 -0.000254 3.509163 0.0 0.024093 0.000382 3.748804 0.0 0.009561 0.0 3.770837 0.0 -0.134877 0.033639 0.000784 3.734207 0.001
86
+ N N42 1 0.67503168 0.13812470 0.62897467 1 -0.100517 0.001902 2.911242 0.002 -0.102878 0.003444 3.201268 0.003 -0.10054 0.002645 3.209588 0.003 -0.075467 -0.104522 0.004431 3.196174 0.004
87
+ N N43 1 0.44227683 0.36196117 0.87098228 1 -0.09941 0.002043 2.90696 0.002 -0.10149 0.003554 3.196571 0.004 -0.099135 0.002763 3.204858 0.003 -0.074607 -0.103202 0.004436 3.191596 0.004
88
+ N N44 1 0.32497384 0.86187342 0.37102255 1 -0.100618 0.001908 2.911527 0.002 -0.10298 0.003442 3.201537 0.003 -0.100637 0.002653 3.209849 0.003 -0.075513 -0.104624 0.004431 3.196446 0.004
89
+ N N45 1 0.55772255 0.63804579 0.12902054 1 -0.099411 0.002015 2.906888 0.002 -0.101499 0.003553 3.1965 0.004 -0.099144 0.002758 3.204787 0.003 -0.074654 -0.103213 0.004435 3.191528 0.004
90
+ N N46 1 0.69215100 0.27287123 0.59366114 1 -0.038592 -0.000312 3.051446 0.001 -0.02295 0.001159 3.349324 0.002 -0.0195 0.000394 3.357583 0.002 -0.061594 -0.025105 0.001971 3.343801 0.003
91
+ N N47 1 0.55857916 0.22716255 0.90630018 1 -0.037603 -0.000491 3.050246 0.001 -0.02187 0.001007 3.347944 0.002 -0.018484 0.000239 3.356265 0.002 -0.061076 -0.024195 0.001915 3.342504 0.003
92
+ N N48 1 0.30785198 0.72712687 0.40633863 1 -0.038476 -0.000322 3.051481 0.001 -0.022831 0.001161 3.349352 0.002 -0.019379 0.000389 3.357608 0.002 -0.06154 -0.024985 0.00197 3.343827 0.003
93
+ N N49 1 0.44141792 0.77284222 0.09369659 1 -0.037598 -0.000463 3.050334 0.001 -0.021868 0.001006 3.34801 0.002 -0.018481 0.000239 3.356332 0.002 -0.061032 -0.024192 0.001915 3.342571 0.003
94
+ N N50 1 0.90758756 0.27710675 0.57937177 1 -0.395935 0.024744 3.022777 0.013 -0.350379 0.030797 3.331037 0.015 -0.370803 0.028027 3.338899 0.013 -0.220289 -0.336008 0.033471 3.325648 0.017
95
+ N N51 1 0.76390939 0.22278973 0.92073499 1 -0.397854 0.024771 3.022681 0.013 -0.351941 0.030728 3.331391 0.015 -0.372337 0.027985 3.339253 0.013 -0.221093 -0.337571 0.033425 3.325739 0.017
96
+ N N52 1 0.09241200 0.72289356 0.42063006 1 -0.395977 0.024751 3.022653 0.013 -0.350419 0.030798 3.330924 0.015 -0.370845 0.028027 3.338784 0.013 -0.220295 -0.336052 0.033473 3.325548 0.017
97
+ N N53 1 0.23608815 0.77721170 0.07926334 1 -0.397918 0.024771 3.022819 0.013 -0.351971 0.03073 3.331531 0.015 -0.372362 0.027988 3.339377 0.013 -0.221123 -0.337601 0.033426 3.32588 0.017
98
+ N N54 1 0.24762163 0.08620318 0.61533580 1 -0.700098 -0.000106 3.106547 0.0 -0.660183 0.000503 3.352261 0.001 -0.680484 0.000222 3.343744 0.001 -0.571794 -0.646035 0.000932 3.358134 0.001
99
+ N N55 1 0.94927404 0.41359790 0.88492851 1 -0.700528 6.7e-05 3.105987 0.0 -0.6603 0.000766 3.351857 0.001 -0.680595 0.000427 3.343442 0.001 -0.571916 -0.646385 0.000988 3.35768 0.001
100
+ N N56 1 0.75238091 0.91379604 0.38466373 1 -0.700037 -0.000102 3.106583 0.0 -0.660092 0.000502 3.352274 0.001 -0.680393 0.000221 3.343755 0.001 -0.571715 -0.645942 0.000932 3.358145 0.001
101
+ N N57 1 0.05072660 0.58640132 0.11506969 1 -0.700523 6.4e-05 3.105643 0.0 -0.660348 0.000766 3.351556 0.001 -0.680642 0.000424 3.343142 0.001 -0.571937 -0.646433 0.000987 3.357381 0.001
102
+ O O58 1 0.91013032 0.70703662 0.87653020 1 -0.647272 0.002841 1.981575 0.004 -0.59218 0.00507 2.208532 0.006 -0.617845 0.003919 2.200454 0.005 -0.317822 -0.573821 0.006156 2.213517 0.007
103
+ O O59 1 0.49385740 0.79281846 0.62363436 1 -0.646346 0.002687 1.980799 0.003 -0.591641 0.004866 2.207976 0.006 -0.617411 0.003751 2.199964 0.005 -0.318223 -0.5733 0.006134 2.212841 0.007
104
+ O O60 1 0.08988363 0.29295820 0.12345903 1 -0.647173 0.002837 1.981442 0.004 -0.592165 0.00507 2.208425 0.006 -0.617834 0.003917 2.200354 0.005 -0.317879 -0.573816 0.006156 2.213434 0.007
105
+ O O61 1 0.50612889 0.20718295 0.37637196 1 -0.646386 0.002687 1.981361 0.003 -0.591713 0.004866 2.208462 0.006 -0.617477 0.00375 2.200444 0.005 -0.318307 -0.57338 0.006134 2.213333 0.007
106
+ O O62 1 0.94181544 0.93179321 0.86586304 1 -0.659866 0.034728 2.101931 0.021 -0.589632 0.041447 2.377934 0.023 -0.620936 0.03707 2.364491 0.019 -0.317995 -0.566332 0.045618 2.38624 0.027
107
+ O O63 1 0.73957227 0.56809509 0.63424850 1 -0.660238 0.034835 2.101712 0.021 -0.589448 0.041625 2.377098 0.023 -0.620859 0.037191 2.363764 0.02 -0.318339 -0.566176 0.045804 2.385607 0.027
108
+ O O64 1 0.05817622 0.06820268 0.13413806 1 -0.659777 0.03472 2.102064 0.021 -0.589613 0.041448 2.378086 0.023 -0.620916 0.037068 2.364644 0.019 -0.317976 -0.566311 0.045616 2.386392 0.027
109
+ O O65 1 0.26040831 0.43190520 0.36576096 1 -0.660347 0.034845 2.101433 0.021 -0.589665 0.041636 2.376877 0.023 -0.621084 0.037196 2.363541 0.02 -0.318417 -0.566387 0.045817 2.385388 0.027
110
+ O O66 1 0.69998216 0.94016128 0.12890852 1 -0.830266 0.028163 1.937793 0.017 -0.771468 0.038869 2.16189 0.024 -0.792242 0.034714 2.125922 0.021 -0.569312 -0.755729 0.042728 2.187284 0.027
111
+ O O67 1 0.76898807 0.56010592 0.37109986 1 -0.831909 0.028101 1.934761 0.017 -0.772964 0.038794 2.159673 0.024 -0.793727 0.03465 2.12358 0.021 -0.569638 -0.757264 0.042662 2.185264 0.027
112
+ O O68 1 0.30000604 0.05984239 0.87108486 1 -0.830278 0.028165 1.937507 0.017 -0.771452 0.038871 2.161707 0.024 -0.792219 0.034716 2.125738 0.021 -0.569313 -0.755721 0.04273 2.187104 0.027
113
+ O O69 1 0.23101148 0.43989440 0.62890198 1 -0.831919 0.028103 1.934654 0.017 -0.77295 0.038795 2.159692 0.024 -0.793713 0.034649 2.123603 0.021 -0.569614 -0.75725 0.042662 2.185279 0.027
qmof_database/relaxed_structures/qmof-05e4efb.cif ADDED
@@ -0,0 +1,235 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H32C36S4O25
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 17.76929911
5
+ _cell_length_b 18.65007207
6
+ _cell_length_c 23.32218459
7
+ _cell_angle_alpha 66.39988248
8
+ _cell_angle_beta 69.73108154
9
+ _cell_angle_gamma 89.96925230
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H32C36S4O25
12
+ _chemical_formula_sum 'Zn8 H64 C72 S8 O50'
13
+ _cell_volume 6557.56958993
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 0.11916164 0.53396286 0.94413182 1 1.315083 0 0.682143 0.971468 0 2.31846 0
35
+ Zn Zn1 1 0.97801912 0.56163570 0.04855851 1 1.305342 0 0.681573 0.967007 0 2.343982 0
36
+ Zn Zn2 1 0.97488818 0.38781880 0.04839838 1 1.310723 0 0.681361 0.965729 0 2.355481 0
37
+ Zn Zn3 1 0.93475852 0.52257223 0.93919653 1 1.314914 0 0.682904 0.976875 0 2.296364 0
38
+ Zn Zn4 1 0.38487703 0.98139723 0.04860132 1 1.316477 0 0.683739 0.975552 0 2.308314 0
39
+ Zn Zn5 1 0.52410214 0.11517558 0.94005759 1 1.310324 0 0.680008 0.962146 0 2.363185 0
40
+ Zn Zn6 1 0.52750650 0.94375787 0.93815533 1 1.319122 0 0.682928 0.971474 0 2.338812 0
41
+ Zn Zn7 1 0.57105767 0.96878207 0.04716608 1 1.313454 0 0.681221 0.972931 0 2.305098 0
42
+ H H8 1 0.43460804 0.82017034 0.38894183 1 0.142659 0 0.127551 0.147903 0 0.970941 0
43
+ H H9 1 0.19834567 0.79786527 0.37721293 1 0.159873 0 0.127073 0.147448 0 0.972667 0
44
+ H H10 1 0.31512699 0.67673640 0.61442060 1 0.172663 0 0.126935 0.147088 0 0.973178 0
45
+ H H11 1 0.08050127 0.71325770 0.59980570 1 0.152935 0 0.126236 0.143509 0 0.974753 0
46
+ H H12 1 0.68202050 0.08110920 0.60651945 1 0.157103 0 0.127527 0.147704 0 0.972334 0
47
+ H H13 1 0.70903532 0.31283736 0.60472633 1 0.141349 0 0.127337 0.147542 0 0.971827 0
48
+ H H14 1 0.82227411 0.19183276 0.38269550 1 0.161046 0 0.127347 0.147225 0 0.97203 0
49
+ H H15 1 0.79341964 0.42291432 0.38162826 1 0.159511 0 0.12726 0.147638 0 0.973224 0
50
+ H H16 1 0.19540378 0.30481621 0.91140105 1 0.047851 0 0.095432 0.09505 0 0.972162 0
51
+ H H17 1 0.12420720 0.23333741 0.98926574 1 0.030392 0 0.095084 0.094257 0 0.981988 0
52
+ H H18 1 0.21288708 0.14162396 0.98550313 1 0.01114 0 0.095184 0.093751 0 0.978661 0
53
+ H H19 1 0.28490054 0.21440072 0.90887132 1 0.008206 0 0.09354 0.089338 0 0.976329 0
54
+ H H20 1 0.21212193 0.12865189 0.09723227 1 0.029941 0 0.094769 0.099935 0 0.981238 0
55
+ H H21 1 0.28612318 0.18814499 0.10071356 1 0.013213 0 0.08932 0.083243 0 0.978912 0
56
+ H H22 1 0.12685219 0.22380000 0.10039801 1 0.061157 0 0.096655 0.107352 0 0.981158 0
57
+ H H23 1 0.20307454 0.28458506 0.09986801 1 0.015146 0 0.092102 0.088985 0 0.973878 0
58
+ H H24 1 0.30251123 0.39407648 0.91129440 1 0.060584 0 0.095199 0.102689 0 0.979914 0
59
+ H H25 1 0.30479718 0.38804246 0.98787228 1 0.021134 0 0.090981 0.087692 0 0.979599 0
60
+ H H26 1 0.39103528 0.29338048 0.98993048 1 0.021168 0 0.090465 0.086047 0 0.978586 0
61
+ H H27 1 0.39127400 0.30198788 0.91201976 1 0.061313 0 0.093472 0.096968 0 0.982789 0
62
+ H H28 1 0.89097663 0.79192160 0.90962996 1 0.057269 0 0.094583 0.092072 0 0.974352 0
63
+ H H29 1 0.88378693 0.77738300 0.99139782 1 0.025243 0 0.094808 0.095025 0 0.982589 0
64
+ H H30 1 0.79634197 0.87099847 0.98964820 1 0.03941 0 0.094738 0.094285 0 0.981709 0
65
+ H H31 1 0.80206891 0.88312355 0.90877577 1 0.008051 0 0.092018 0.087297 0 0.977779 0
66
+ H H32 1 0.69187161 0.76620387 0.09463512 1 0.042326 0 0.095064 0.098753 0 0.979406 0
67
+ H H33 1 0.61952878 0.70648490 0.08958592 1 0.034632 0 0.090148 0.08395 0 0.980772 0
68
+ H H34 1 0.77641323 0.66986596 0.09577548 1 0.070446 0 0.097212 0.108868 0 0.984226 0
69
+ H H35 1 0.70576335 0.61324405 0.08667305 1 0.00507 0 0.091529 0.087879 0 0.974419 0
70
+ H H36 1 0.79121091 0.70764902 0.89720718 1 0.054936 0 0.095841 0.103096 0 0.974781 0
71
+ H H37 1 0.71685736 0.63321396 0.96921280 1 0.06148 0 0.090946 0.088273 0 0.981099 0
72
+ H H38 1 0.62667747 0.72378779 0.97258509 1 0.023487 0 0.090337 0.087354 0 0.979506 0
73
+ H H39 1 0.69998569 0.79728731 0.89924058 1 0.043975 0 0.0924 0.095936 0 0.983623 0
74
+ H H40 1 0.16663099 0.79848190 0.93297261 1 0.030482 0 0.092043 0.086372 0 0.978697 0
75
+ H H41 1 0.25092948 0.76101387 0.89338898 1 0.036308 0 0.095178 0.096915 0 0.978882 0
76
+ H H42 1 0.33893688 0.85643347 0.89030559 1 0.076318 0 0.098855 0.107026 0 0.973029 0
77
+ H H43 1 0.25431891 0.89343126 0.92987062 1 0.017542 0 0.092515 0.08727 0 0.978203 0
78
+ H H44 1 0.39714256 0.74828816 0.96059649 1 0.04933 0 0.09623 0.098911 0 0.982655 0
79
+ H H45 1 0.35375244 0.70830241 0.04982875 1 0.017126 0 0.091068 0.085555 0 0.977276 0
80
+ H H46 1 0.30915969 0.65308258 0.96301404 1 0.050702 0 0.096098 0.099352 0 0.981155 0
81
+ H H47 1 0.26671473 0.61330845 0.05223934 1 0.017419 0 0.090874 0.085296 0 0.979207 0
82
+ H H48 1 0.10401288 0.74069626 0.06251404 1 0.035373 0 0.092461 0.09368 0 0.982867 0
83
+ H H49 1 0.14602592 0.66602260 0.11055348 1 0.023776 0 0.09105 0.09022 0 0.975527 0
84
+ H H50 1 0.23263504 0.76290204 0.10738435 1 0.050022 0 0.09456 0.102512 0 0.97592 0
85
+ H H51 1 0.19186120 0.83726424 0.05808853 1 0.042991 0 0.093156 0.094165 0 0.97856 0
86
+ H H52 1 0.89223844 0.26230096 0.93354300 1 0.026916 0 0.092548 0.087237 0 0.978983 0
87
+ H H53 1 0.84662159 0.33869274 0.88957430 1 0.033331 0 0.095886 0.096786 0 0.975307 0
88
+ H H54 1 0.75974148 0.24356497 0.89129214 1 0.05118 0 0.098329 0.108208 0 0.977111 0
89
+ H H55 1 0.80400720 0.16744089 0.93709477 1 0.024089 0 0.092486 0.087216 0 0.978531 0
90
+ H H56 1 0.64081315 0.29299582 0.95362836 1 0.035716 0 0.096402 0.101506 0 0.982644 0
91
+ H H57 1 0.59946332 0.25050370 0.04288737 1 0.020445 0 0.09064 0.085042 0 0.980135 0
92
+ H H58 1 0.72870919 0.38668011 0.95297212 1 0.049131 0 0.095325 0.097834 0 0.981354 0
93
+ H H59 1 0.68780359 0.34292890 0.04227726 1 0.017415 0 0.09023 0.084445 0 0.97989 0
94
+ H H60 1 0.83384614 0.19841029 0.06319180 1 0.048488 0 0.09241 0.09459 0 0.983246 0
95
+ H H61 1 0.75082158 0.23181452 0.10727709 1 0.01258 0 0.090145 0.089244 0 0.977953 0
96
+ H H62 1 0.66171582 0.13837426 0.10906587 1 0.051699 0 0.09386 0.100681 0 0.973954 0
97
+ H H63 1 0.74477435 0.10500448 0.06524499 1 0.025544 0 0.0936 0.095944 0 0.979623 0
98
+ H H64 1 0.55019998 0.85148008 0.18602876 1 0.648099 0 0.316143 0.379415 0 0.938512 0
99
+ H H65 1 0.28700152 0.97810618 0.17782905 1 0.650151 0 0.317422 0.380451 0 0.93229 0
100
+ H H66 1 0.22269539 0.65532332 0.81410992 1 0.653453 0 0.316745 0.379796 0 0.935306 0
101
+ H H67 1 0.96226237 0.53916358 0.80128567 1 0.638435 0 0.316812 0.380284 0 0.93474 0
102
+ H H68 1 0.66087305 0.97047247 0.81081767 1 0.659488 0 0.317744 0.381363 0 0.931673 0
103
+ H H69 1 0.53155042 0.22712643 0.80396517 1 0.659717 0 0.317339 0.381738 0 0.932687 0
104
+ H H70 1 0.84610649 0.28198579 0.17763455 1 0.646577 0 0.31756 0.380661 0 0.934416 0
105
+ H H71 1 0.97277723 0.53464140 0.18328720 1 0.667887 0 0.317896 0.380943 0 0.932801 0
106
+ C C72 1 0.14488255 0.64069404 0.00133555 1 1.517355 0 0.238421 0.607583 0 4.086579 0
107
+ C C73 1 0.91339622 0.41237769 0.17252771 1 1.615411 0 0.238386 0.62056 0 4.123034 0
108
+ C C74 1 0.14486984 0.36837502 0.00038261 1 1.524213 0 0.24197 0.609473 0 4.07779 0
109
+ C C75 1 0.85578448 0.35917749 0.99506267 1 1.521549 0 0.236684 0.604345 0 4.089746 0
110
+ C C76 1 0.08736546 0.59207050 0.81688772 1 1.548147 0 0.241726 0.627669 0 4.106792 0
111
+ C C77 1 0.85916495 0.63529768 0.99192836 1 1.525265 0 0.242852 0.611412 0 4.072502 0
112
+ C C78 1 0.35767786 0.14485887 0.99713468 1 1.547688 0 0.23809 0.60621 0 4.086503 0
113
+ C C79 1 0.59051934 0.09464540 0.81531931 1 1.62751 0 0.238711 0.619256 0 4.122251 0
114
+ C C80 1 0.35873281 0.86925054 0.99486033 1 1.531335 0 0.242164 0.609218 0 4.077191 0
115
+ C C81 1 0.64397616 0.85758518 0.99283018 1 1.531416 0 0.239855 0.610389 0 4.084307 0
116
+ C C82 1 0.42353409 0.91697706 0.17307741 1 1.617588 0 0.23986 0.621905 0 4.117589 0
117
+ C C83 1 0.64054285 0.13489182 0.99773436 1 1.533195 0 0.243378 0.612331 0 4.076484 0
118
+ C C84 1 0.38519902 0.87801255 0.24903524 1 -0.003706 0 0.000215 -0.052792 0 3.894642 0
119
+ C C85 1 0.43170717 0.86463853 0.28982393 1 -0.152296 0 -0.002877 -0.089405 0 3.917817 0
120
+ C C86 1 0.39601697 0.82844117 0.36001866 1 0.040856 0 -0.057234 -0.114019 0 3.872717 0
121
+ C C87 1 0.31134774 0.80375876 0.39304037 1 0.118894 0 0.021636 0.16824 0 4.0786 0
122
+ C C88 1 0.26394836 0.81659444 0.35342637 1 0.050767 0 -0.057882 -0.11488 0 3.874549 0
123
+ C C89 1 0.30015490 0.85285642 0.28330120 1 -0.200698 0 -0.003956 -0.091531 0 3.920349 0
124
+ C C90 1 0.27417261 0.76722363 0.46437940 1 -0.047784 0 -0.020515 -0.078104 0 4.056208 0
125
+ C C91 1 0.24109225 0.73594540 0.52588149 1 -0.29288 0 -0.019328 -0.079025 0 4.055595 0
126
+ C C92 1 0.20312339 0.70011007 0.59718095 1 0.187669 0 0.020448 0.172048 0 4.071728 0
127
+ C C93 1 0.24949738 0.67208120 0.63757296 1 -0.0118 0 -0.055858 -0.113566 0 3.87359 0
128
+ C C94 1 0.21219086 0.63753908 0.70764633 1 -0.183988 0 -0.003281 -0.090803 0 3.919965 0
129
+ C C95 1 0.12703970 0.62899217 0.74105476 1 0.099936 0 -0.001361 -0.057503 0 3.898596 0
130
+ C C96 1 0.08149860 0.65729943 0.69952617 1 -0.013006 0 -0.002699 -0.087627 0 3.915682 0
131
+ C C97 1 0.11829470 0.69194627 0.62938707 1 -0.151195 0 -0.055578 -0.111811 0 3.869666 0
132
+ C C98 1 0.62850994 0.13169211 0.73967810 1 -0.008284 0 -0.001169 -0.054826 0 3.90354 0
133
+ C C99 1 0.64013497 0.08524846 0.70282534 1 -0.184681 0 -0.002663 -0.088072 0 3.9154 0
134
+ C C100 1 0.67495743 0.11919778 0.63265954 1 0.066684 0 -0.056556 -0.114043 0 3.874238 0
135
+ C C101 1 0.70016095 0.20168853 0.59596752 1 0.137144 0 0.021912 0.170752 0 4.081313 0
136
+ C C102 1 0.68935350 0.24892637 0.63165682 1 0.06077 0 -0.056613 -0.114428 0 3.875673 0
137
+ C C103 1 0.65436575 0.21451651 0.70180697 1 -0.144853 0 -0.002603 -0.08922 0 3.919203 0
138
+ C C104 1 0.73597885 0.23653417 0.52468225 1 -0.277201 0 -0.020562 -0.080566 0 4.063073 0
139
+ C C105 1 0.76711294 0.26695827 0.46312333 1 -0.12949 0 -0.019024 -0.074885 0 4.061614 0
140
+ C C106 1 0.80301659 0.30254701 0.39182001 1 0.164665 0 0.021542 0.16815 0 4.08211 0
141
+ C C107 1 0.82890954 0.25597321 0.35593539 1 -0.015707 0 -0.056695 -0.113658 0 3.872839 0
142
+ C C108 1 0.86405296 0.29133623 0.28577965 1 -0.147434 0 -0.00255 -0.088645 0 3.914679 0
143
+ C C109 1 0.87523458 0.37447138 0.24817409 1 0.046581 0 -8.6e-05 -0.05187 0 3.901247 0
144
+ C C110 1 0.84878910 0.42019528 0.28522950 1 -0.134949 0 -0.00318 -0.090517 0 3.921197 0
145
+ C C111 1 0.81345723 0.38533969 0.35536601 1 -0.021987 0 -0.057375 -0.114838 0 3.878589 0
146
+ C C112 1 0.18772425 0.26306297 0.96302662 1 -0.033844 0 -0.152866 -0.170388 0 3.840796 0
147
+ C C113 1 0.24670645 0.20208968 0.96132950 1 0.015306 0 -0.152153 -0.167314 0 3.846381 0
148
+ C C114 1 0.30208340 0.20631082 0.99905735 1 0.028524 0 -0.016469 0.018268 0 3.818683 0
149
+ C C115 1 0.24751927 0.18838731 0.07258221 1 0.000472 0 -0.158246 -0.171414 0 3.858511 0
150
+ C C116 1 0.19092415 0.25145656 0.07334795 1 -0.020204 0 -0.157478 -0.175149 0 3.845529 0
151
+ C C117 1 0.20455025 0.31020842 0.00024066 1 0.075183 0 -0.014988 0.021711 0 3.815909 0
152
+ C C118 1 0.29313199 0.35234454 0.96318902 1 -0.044599 0 -0.162408 -0.178565 0 3.877529 0
153
+ C C119 1 0.35112338 0.29043383 0.96367118 1 -0.033318 0 -0.1628 -0.176062 0 3.876043 0
154
+ C C120 1 0.84801971 0.77752266 0.96127647 1 -0.052143 0 -0.153463 -0.170405 0 3.845331 0
155
+ C C121 1 0.78924273 0.83898379 0.96078534 1 -0.005841 0 -0.15337 -0.167839 0 3.851311 0
156
+ C C122 1 0.70028914 0.79638234 0.99235761 1 0.044147 0 -0.016473 0.015406 0 3.8204 0
157
+ C C123 1 0.68344759 0.73518139 0.06546729 1 -0.041846 0 -0.157173 -0.170994 0 3.858109 0
158
+ C C124 1 0.74089529 0.67277465 0.06491236 1 -0.018011 0 -0.15785 -0.174036 0 3.839483 0
159
+ C C125 1 0.79919776 0.69338539 0.99160045 1 0.029888 0 -0.01492 0.021908 0 3.813355 0
160
+ C C126 1 0.74973059 0.69328309 0.94918751 1 -0.053567 0 -0.16311 -0.180971 0 3.876697 0
161
+ C C127 1 0.68995923 0.75347260 0.95065337 1 -0.028577 0 -0.162315 -0.173586 0 3.874664 0
162
+ C C128 1 0.22301050 0.77615607 0.93625629 1 -0.036296 0 -0.153359 -0.16803 0 3.845949 0
163
+ C C129 1 0.28152407 0.83944596 0.93417599 1 -0.037972 0 -0.154062 -0.172529 0 3.843523 0
164
+ C C130 1 0.29968300 0.80638536 0.99957271 1 0.044581 0 -0.015177 0.021053 0 3.81663 0
165
+ C C131 1 0.33941281 0.73152842 0.00404203 1 -0.028156 0 -0.156336 -0.171466 0 3.85329 0
166
+ C C132 1 0.28114922 0.66828733 0.00575253 1 -0.021466 0 -0.157648 -0.173674 0 3.861578 0
167
+ C C133 1 0.20160459 0.69993157 0.00297496 1 0.058799 0 -0.016079 0.018237 0 3.818831 0
168
+ C C134 1 0.16168327 0.72025160 0.06333909 1 -0.010233 0 -0.162703 -0.175519 0 3.876237 0
169
+ C C135 1 0.21974416 0.78400412 0.06105054 1 -0.03523 0 -0.16349 -0.179537 0 3.868435 0
170
+ C C136 1 0.83384415 0.28276884 0.93490676 1 -0.026466 0 -0.152734 -0.167968 0 3.844005 0
171
+ C C137 1 0.77532231 0.21990538 0.93637569 1 -0.029769 0 -0.153539 -0.171384 0 3.833055 0
172
+ C C138 1 0.69629614 0.19415837 0.00037527 1 0.056241 0 -0.015017 0.020042 0 3.817947 0
173
+ C C139 1 0.65661341 0.26837994 0.99849307 1 -0.019956 0 -0.157995 -0.175025 0 3.861102 0
174
+ C C140 1 0.71530548 0.33032486 0.99787975 1 -0.02215 0 -0.158681 -0.173359 0 3.86504 0
175
+ C C141 1 0.79531243 0.29858987 0.99854780 1 0.0495 0 -0.016129 0.017824 0 3.820582 0
176
+ C C142 1 0.77680032 0.22030355 0.06218723 1 -0.018645 0 -0.162566 -0.174042 0 3.874163 0
177
+ C C143 1 0.71765574 0.15834374 0.06349015 1 -0.0247 0 -0.162657 -0.179685 0 3.870597 0
178
+ S S144 1 0.54002975 0.89809772 0.25564140 1 3.131955 0 0.535767 1.143625 0 6.04462 0
179
+ S S145 1 0.23044528 0.86068858 0.24086782 1 3.135441 0 0.538183 1.145418 0 6.034316 0
180
+ S S146 1 0.28040483 0.60114407 0.75138096 1 3.129076 0 0.535679 1.143818 0 6.038845 0
181
+ S S147 1 0.97291289 0.65608338 0.73258857 1 3.11392 0 0.534717 1.140954 0 6.047475 0
182
+ S S148 1 0.60782069 0.97912350 0.74173192 1 3.124648 0 0.536505 1.143529 0 6.03607 0
183
+ S S149 1 0.65050065 0.28285398 0.73970896 1 3.136224 0 0.537693 1.14648 0 6.041266 0
184
+ S S150 1 0.89829832 0.22344956 0.24795810 1 3.133556 0 0.536996 1.144143 0 6.03703 0
185
+ S S151 1 0.85305156 0.52646788 0.24623603 1 3.128558 0 0.53786 1.145453 0 6.039148 0
186
+ O O152 1 0.00176234 0.50213587 0.99362137 1 -1.222848 0 -0.576871 -1.029736 0 2.551966 0
187
+ O O153 1 0.17502491 0.61133663 0.95881273 1 -1.169263 0 -0.316219 -0.552868 0 2.342388 0
188
+ O O154 1 0.96299821 0.47734878 0.14304345 1 -1.181602 0 -0.293859 -0.545016 0 2.370792 0
189
+ O O155 1 0.07066189 0.33846893 0.03879161 1 -1.16726 0 -0.311554 -0.542319 0 2.384408 0
190
+ O O156 1 0.07049634 0.62563828 0.04109468 1 -1.180362 0 -0.31248 -0.546149 0 2.369024 0
191
+ O O157 1 0.17253681 0.44156605 0.96160654 1 -1.166141 0 -0.305286 -0.533226 0 2.382281 0
192
+ O O158 1 0.89509878 0.37837501 0.14017657 1 -1.17935 0 -0.293927 -0.54519 0 2.37304 0
193
+ O O159 1 0.89550848 0.33325796 0.03352339 1 -1.162677 0 -0.312434 -0.546114 0 2.383792 0
194
+ O O160 1 0.01987601 0.54491438 0.84536431 1 -1.179577 0 -0.291542 -0.543045 0 2.358601 0
195
+ O O161 1 0.86445182 0.43143022 0.95305194 1 -1.17466 0 -0.31513 -0.550619 0 2.327703 0
196
+ O O162 1 0.12305045 0.60932525 0.84984378 1 -1.173442 0 -0.294532 -0.547038 0 2.363458 0
197
+ O O163 1 0.89663790 0.62596492 0.03176630 1 -1.154034 0 -0.311949 -0.544022 0 2.384791 0
198
+ O O164 1 0.86830009 0.60136137 0.95263553 1 -1.151415 0 -0.306174 -0.535921 0 2.363725 0
199
+ O O165 1 0.50134724 0.00078739 0.99505201 1 -1.234921 0 -0.576869 -1.030498 0 2.553816 0
200
+ O O166 1 0.32760608 0.07237626 0.03804570 1 -1.17155 0 -0.314629 -0.550403 0 2.341881 0
201
+ O O167 1 0.54055158 0.13021621 0.84455874 1 -1.178403 0 -0.292303 -0.540091 0 2.368869 0
202
+ O O168 1 0.43016007 0.88527573 0.94949985 1 -1.168613 0 -0.311448 -0.542419 0 2.379577 0
203
+ O O169 1 0.43047218 0.16941759 0.95390326 1 -1.183083 0 -0.313932 -0.547087 0 2.371254 0
204
+ O O170 1 0.33265309 0.90157794 0.03543992 1 -1.158561 0 -0.30554 -0.533206 0 2.388671 0
205
+ O O171 1 0.60902552 0.02860822 0.84816773 1 -1.18181 0 -0.293269 -0.547331 0 2.373361 0
206
+ O O172 1 0.60555411 0.87232372 0.95325479 1 -1.174472 0 -0.31443 -0.54923 0 2.375832 0
207
+ O O173 1 0.49067939 0.89839640 0.14373740 1 -1.167728 0 -0.290697 -0.538231 0 2.355883 0
208
+ O O174 1 0.63923049 0.89061842 0.03240256 1 -1.170012 0 -0.315611 -0.552752 0 2.333266 0
209
+ O O175 1 0.38698049 0.96677614 0.14078968 1 -1.179926 0 -0.29528 -0.550024 0 2.364724 0
210
+ O O176 1 0.60678248 0.16363045 0.95486748 1 -1.162888 0 -0.312623 -0.543825 0 2.389403 0
211
+ O O177 1 0.63306810 0.06169609 0.03673455 1 -1.162623 0 -0.307531 -0.537129 0 2.36367 0
212
+ O O178 1 0.57435647 0.84029993 0.22123756 1 -1.216329 0 -0.360477 -0.516767 0 2.150265 0
213
+ O O179 1 0.56651796 0.87794558 0.31081262 1 -1.282154 0 -0.302647 -0.500013 0 2.103097 0
214
+ O O180 1 0.55549585 0.97861268 0.20529770 1 -1.296758 0 -0.314331 -0.533448 0 2.142263 0
215
+ O O181 1 0.22959192 0.95370640 0.20955216 1 -1.216404 0 -0.358424 -0.515941 0 2.155894 0
216
+ O O182 1 0.15065692 0.82502390 0.29100405 1 -1.289328 0 -0.301081 -0.497081 0 2.106066 0
217
+ O O183 1 0.26602956 0.83492706 0.18813288 1 -1.29566 0 -0.312003 -0.536826 0 2.171389 0
218
+ O O184 1 0.28065936 0.66206969 0.78350523 1 -1.214601 0 -0.359711 -0.516678 0 2.151422 0
219
+ O O185 1 0.36070665 0.61526084 0.70207228 1 -1.287436 0 -0.299958 -0.496064 0 2.105468 0
220
+ O O186 1 0.24356806 0.52257198 0.80357683 1 -1.300503 0 -0.316415 -0.539046 0 2.154252 0
221
+ O O187 1 0.93928290 0.56381897 0.76540600 1 -1.206586 0 -0.360447 -0.516113 0 2.148122 0
222
+ O O188 1 0.94767778 0.69224276 0.67681070 1 -1.286675 0 -0.300526 -0.495607 0 2.106579 0
223
+ O O189 1 0.95528239 0.68465467 0.78407604 1 -1.273178 0 -0.317261 -0.535735 0 2.136273 0
224
+ O O190 1 0.67130110 0.94800098 0.77677553 1 -1.227841 0 -0.359245 -0.517584 0 2.154848 0
225
+ O O191 1 0.62533982 0.95297258 0.68920992 1 -1.28055 0 -0.299205 -0.495347 0 2.106026 0
226
+ O O192 1 0.52683011 0.96178502 0.79194389 1 -1.300043 0 -0.315561 -0.535063 0 2.149574 0
227
+ O O193 1 0.55544532 0.28331379 0.77019194 1 -1.227381 0 -0.359853 -0.516195 0 2.148088 0
228
+ O O194 1 0.68547304 0.36056101 0.68665505 1 -1.286809 0 -0.301295 -0.498787 0 2.10589 0
229
+ O O195 1 0.68099149 0.24824412 0.79293608 1 -1.295528 0 -0.315885 -0.53659 0 2.147492 0
230
+ O O196 1 0.83622393 0.22569576 0.21203999 1 -1.212122 0 -0.358288 -0.516988 0 2.159693 0
231
+ O O197 1 0.88088766 0.14518121 0.30113909 1 -1.285419 0 -0.301039 -0.497358 0 2.103833 0
232
+ O O198 1 0.97960155 0.25675481 0.19852216 1 -1.300081 0 -0.313075 -0.533675 0 2.151658 0
233
+ O O199 1 0.94804625 0.55709907 0.21685121 1 -1.23666 0 -0.358255 -0.514727 0 2.155302 0
234
+ O O200 1 0.81697668 0.55193433 0.29860345 1 -1.284574 0 -0.301208 -0.498264 0 2.105336 0
235
+ O O201 1 0.82396744 0.54476354 0.19223228 1 -1.29377 0 -0.313618 -0.536432 0 2.158008 0
qmof_database/relaxed_structures/qmof-0be7420.cif ADDED
@@ -0,0 +1,161 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SmCuH22C18IN5O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.85413135
5
+ _cell_length_b 11.85715691
6
+ _cell_length_c 14.66549116
7
+ _cell_angle_alpha 82.48787218
8
+ _cell_angle_beta 85.14146830
9
+ _cell_angle_gamma 68.06300078
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SmCuH22C18IN5O9
12
+ _chemical_formula_sum 'Sm2 Cu2 H44 C36 I2 N10 O18'
13
+ _cell_volume 1734.43038676
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Sm Sm0 1 0.90291374 0.38107288 0.03587984 1 0 2.256702 0 1.68064 0 0 2.098295 0 2.1557 0 0 2.209429 0 1.990509 0 0 1.513653 2.061976 0 2.190398 0
49
+ Sm Sm1 1 0.09707795 0.61893137 0.96411643 1 0 2.256425 0 1.680761 0 0 2.098403 0 2.155552 0 0 2.209468 0 1.99048 0 0 1.513669 2.062085 0 2.190246 0
50
+ Cu Cu2 1 0.51361194 0.99799054 0.41331117 1 0 0.3029 0 2.22471 0 0 0.204954 0 2.725587 0 0 0.20121 0 2.681284 0 0 0.368187 0.212085 0 2.750343 0
51
+ Cu Cu3 1 0.48639962 0.00201079 0.58668806 1 0 0.303806 0 2.225292 0 0 0.20485 0 2.725832 0 0 0.200923 0 2.681602 0 0 0.368233 0.21197 0 2.750583 0
52
+ H H4 1 0.56111251 0.20022866 0.29720471 1 0 0.08477 0 0.969261 0 0 0.087654 0 1.042274 0 0 0.091264 0 1.038979 0 0 0.103109 0.084997 0 1.044691 0
53
+ H H5 1 0.43891752 0.79975935 0.70277832 1 0 0.084843 0 0.969439 0 0 0.087814 0 1.042275 0 0 0.091404 0 1.03901 0 0 0.10318 0.085199 0 1.044665 0
54
+ H H6 1 0.45740960 0.34759509 0.16196229 1 0 0.119867 0 0.94967 0 0 0.12634 0 1.01554 0 0 0.130471 0 1.012835 0 0 0.110466 0.123142 0 1.017961 0
55
+ H H7 1 0.54260145 0.65240057 0.83802671 1 0 0.119782 0 0.949734 0 0 0.126266 0 1.015582 0 0 0.130393 0 1.012891 0 0 0.110461 0.12308 0 1.017984 0
56
+ H H8 1 0.13086962 0.21880678 0.19972731 1 0 0.128123 0 0.956656 0 0 0.137126 0 1.018424 0 0 0.14099 0 1.015713 0 0 0.11875 0.133974 0 1.021364 0
57
+ H H9 1 0.86912339 0.78120602 0.80029039 1 0 0.128146 0 0.956708 0 0 0.137193 0 1.018385 0 0 0.14105 0 1.015684 0 0 0.11878 0.134046 0 1.021325 0
58
+ H H10 1 0.25204763 0.07164592 0.33042873 1 0 0.081324 0 0.958047 0 0 0.086807 0 1.024345 0 0 0.090911 0 1.020614 0 0 0.102673 0.083713 0 1.027145 0
59
+ H H11 1 0.74796151 0.92835725 0.66958206 1 0 0.081312 0 0.958019 0 0 0.086773 0 1.024341 0 0 0.090883 0 1.020601 0 0 0.102622 0.083658 0 1.027161 0
60
+ H H12 1 0.78823417 0.94113648 0.33753549 1 0 0.082464 0 0.950204 0 0 0.088022 0 1.016054 0 0 0.09223 0 1.012172 0 0 0.104446 0.084814 0 1.019112 0
61
+ H H13 1 0.21177595 0.05885368 0.66247194 1 0 0.082466 0 0.950006 0 0 0.088014 0 1.016003 0 0 0.092203 0 1.012142 0 0 0.104433 0.084805 0 1.019064 0
62
+ H H14 1 0.93064835 0.80592808 0.21944626 1 0 0.100913 0 0.956158 0 0 0.110869 0 1.018311 0 0 0.114334 0 1.016004 0 0 0.106756 0.108418 0 1.019984 0
63
+ H H15 1 0.06935646 0.19406557 0.78055707 1 0 0.100894 0 0.956137 0 0 0.110878 0 1.01825 0 0 0.114344 0 1.015941 0 0 0.106755 0.108428 0 1.019921 0
64
+ H H16 1 0.65827904 0.61661803 0.24880599 1 0 0.112342 0 0.956341 0 0 0.120659 0 1.020169 0 0 0.124116 0 1.018618 0 0 0.110894 0.118191 0 1.021377 0
65
+ H H17 1 0.34172266 0.38337462 0.75120518 1 0 0.112326 0 0.956445 0 0 0.120637 0 1.020255 0 0 0.124069 0 1.018727 0 0 0.110882 0.11817 0 1.02146 0
66
+ H H18 1 0.52319330 0.76252142 0.36395543 1 0 0.071813 0 0.980457 0 0 0.075139 0 1.054149 0 0 0.079525 0 1.049786 0 0 0.096807 0.071957 0 1.057263 0
67
+ H H19 1 0.47681249 0.23747048 0.63605894 1 0 0.071774 0 0.980465 0 0 0.075079 0 1.054285 0 0 0.07946 0 1.049927 0 0 0.096803 0.071899 0 1.057395 0
68
+ H H20 1 0.27903061 0.06768476 0.07654586 1 0 0.116165 0 0.95472 0 0 0.132391 0 1.020564 0 0 0.133528 0 1.020391 0 0 0.112739 0.131575 0 1.020589 0
69
+ H H21 1 0.72096433 0.93231401 0.92344670 1 0 0.116129 0 0.954725 0 0 0.132362 0 1.02057 0 0 0.133504 0 1.020393 0 0 0.112741 0.131542 0 1.020596 0
70
+ H H22 1 0.39826292 0.99422121 0.98937587 1 0 0.091151 0 0.936023 0 0 0.113168 0 0.995843 0 0 0.11366 0 0.995708 0 0 0.10582 0.112777 0 0.995966 0
71
+ H H23 1 0.60173357 0.00578041 0.01061694 1 0 0.091171 0 0.936052 0 0 0.113186 0 0.995865 0 0 0.113675 0 0.995734 0 0 0.105844 0.112796 0 0.995988 0
72
+ H H24 1 0.33541489 0.90530052 0.07444109 1 0 0.100374 0 0.936105 0 0 0.122695 0 0.995264 0 0 0.122898 0 0.995631 0 0 0.107729 0.122529 0 0.994942 0
73
+ H H25 1 0.66457563 0.09470176 0.92554594 1 0 0.100339 0 0.936105 0 0 0.122658 0 0.995277 0 0 0.122856 0 0.995651 0 0 0.107764 0.122492 0 0.994954 0
74
+ H H26 1 0.14261630 0.95320486 0.86064993 1 0 0.109475 0 0.92639 0 0 0.131875 0 0.983998 0 0 0.132555 0 0.984033 0 0 0.115043 0.13126 0 0.984047 0
75
+ H H27 1 0.85738515 0.04678950 0.13933992 1 0 0.109595 0 0.926321 0 0 0.13195 0 0.983964 0 0 0.132639 0 0.983987 0 0 0.115066 0.131318 0 0.984031 0
76
+ H H28 1 0.26668747 0.83660690 0.92777351 1 0 0.117093 0 0.965201 0 0 0.131362 0 1.036331 0 0 0.133013 0 1.035807 0 0 0.109609 0.12991 0 1.037292 0
77
+ H H29 1 0.73330967 0.16339756 0.07222165 1 0 0.117109 0 0.965145 0 0 0.131347 0 1.03633 0 0 0.132998 0 1.035807 0 0 0.109588 0.129897 0 1.037288 0
78
+ H H30 1 0.31001579 0.94800115 0.85095509 1 0 0.095767 0 0.943274 0 0 0.114074 0 1.009128 0 0 0.114251 0 1.010461 0 0 0.100893 0.113843 0 1.008234 0
79
+ H H31 1 0.68998489 0.05199505 0.14903666 1 0 0.095773 0 0.943327 0 0 0.114078 0 1.009182 0 0 0.114259 0 1.010507 0 0 0.100926 0.113846 0 1.008288 0
80
+ H H32 1 0.01011343 0.10322618 0.93326788 1 0 0.040078 0 0.931866 0 0 0.047768 0 1.003878 0 0 0.049999 0 0.998419 0 0 0.126597 0.045861 0 1.008204 0
81
+ H H33 1 0.98988201 0.89679023 0.06671786 1 0 0.039953 0 0.931863 0 0 0.047704 0 1.003811 0 0 0.049939 0 0.998347 0 0 0.126527 0.045795 0 1.008139 0
82
+ H H34 1 0.56454404 0.33505409 0.97632407 1 0 0.121219 0 0.936057 0 0 0.141674 0 0.994835 0 0 0.143535 0 0.993259 0 0 0.116883 0.140263 0 0.995967 0
83
+ H H35 1 0.43545853 0.66495528 0.02367968 1 0 0.121194 0 0.936173 0 0 0.141666 0 0.994893 0 0 0.143527 0 0.993317 0 0 0.116858 0.140254 0 0.996026 0
84
+ H H36 1 0.48603021 0.28917031 0.89264235 1 0 0.088921 0 0.93638 0 0 0.107963 0 1.003294 0 0 0.108017 0 1.00371 0 0 0.10097 0.107827 0 1.002981 0
85
+ H H37 1 0.51396580 0.71083510 0.10736302 1 0 0.088868 0 0.936443 0 0 0.107902 0 1.003356 0 0 0.107954 0 1.003773 0 0 0.100925 0.107766 0 1.003043 0
86
+ H H38 1 0.44492507 0.44725575 0.90221809 1 0 0.123929 0 0.956057 0 0 0.141414 0 1.021922 0 0 0.142602 0 1.021391 0 0 0.114939 0.140301 0 1.022927 0
87
+ H H39 1 0.55506968 0.55275237 0.09778365 1 0 0.123993 0 0.955778 0 0 0.141412 0 1.021739 0 0 0.142601 0 1.021206 0 0 0.114942 0.140299 0 1.022747 0
88
+ H H40 1 0.68276835 0.42434693 0.70787940 1 0 0.109218 0 0.919932 0 0 0.131207 0 0.976153 0 0 0.132012 0 0.976149 0 0 0.116388 0.130466 0 0.976295 0
89
+ H H41 1 0.31721844 0.57565153 0.29211583 1 0 0.109088 0 0.920037 0 0 0.131087 0 0.976268 0 0 0.131891 0 0.976265 0 0 0.116352 0.130348 0 0.976409 0
90
+ H H42 1 0.51277256 0.49681387 0.74431624 1 0 0.117812 0 0.943293 0 0 0.133552 0 1.01091 0 0 0.134929 0 1.01004 0 0 0.110663 0.132401 0 1.011689 0
91
+ H H43 1 0.48721853 0.50318756 0.25568039 1 0 0.117798 0 0.94331 0 0 0.133503 0 1.010992 0 0 0.134881 0 1.010121 0 0 0.110666 0.132351 0 1.011771 0
92
+ H H44 1 0.57179873 0.34459962 0.71161157 1 0 0.100563 0 0.939872 0 0 0.122271 0 1.000128 0 0 0.122858 0 1.000147 0 0 0.105671 0.121698 0 1.000158 0
93
+ H H45 1 0.42818663 0.65540256 0.28839358 1 0 0.100563 0 0.939797 0 0 0.122278 0 1.000048 0 0 0.122863 0 1.000068 0 0 0.10565 0.121708 0 1.000075 0
94
+ H H46 1 0.82705720 0.34290827 0.81170386 1 0 0.043431 0 0.91973 0 0 0.052721 0 0.987483 0 0 0.055068 0 0.981647 0 0 0.128053 0.050759 0 0.991952 0
95
+ H H47 1 0.17293262 0.65710895 0.18829652 1 0 0.043464 0 0.919694 0 0 0.052736 0 0.987459 0 0 0.055086 0 0.981616 0 0 0.128018 0.050756 0 0.991942 0
96
+ C C48 1 0.46772255 0.20486798 0.27141367 1 0 0.102713 0 3.68836 0 0 0.075952 0 3.937387 0 0 0.081274 0 3.952531 0 0 0.032374 0.07187 0 3.928622 0
97
+ C C49 1 0.53229973 0.79512535 0.72857614 1 0 0.102229 0 3.688247 0 0 0.075415 0 3.937343 0 0 0.080833 0 3.952319 0 0 0.032061 0.071267 0 3.928582 0
98
+ C C50 1 0.40863561 0.28794634 0.19728599 1 0 -0.124409 0 3.714647 0 0 -0.14563 0 3.961349 0 0 -0.150069 0 3.980993 0 0 -0.081881 -0.142615 0 3.948153 0
99
+ C C51 1 0.59137620 0.71205219 0.80271082 1 0 -0.124288 0 3.714495 0 0 -0.145459 0 3.961113 0 0 -0.149926 0 3.980788 0 0 -0.081864 -0.142446 0 3.947935 0
100
+ C C52 1 0.28543527 0.29462896 0.16941841 1 0 -0.029878 0 3.73695 0 0 -0.011954 0 3.969113 0 0 -0.01416 0 3.987207 0 0 -0.00561 -0.010035 0 3.955863 0
101
+ C C53 1 0.71456338 0.70537470 0.83058832 1 0 -0.029861 0 3.736933 0 0 -0.011917 0 3.969121 0 0 -0.014119 0 3.987222 0 0 -0.005614 -0.01 0 3.955869 0
102
+ C C54 1 0.22732175 0.21582832 0.21769249 1 0 -0.113939 0 3.696153 0 0 -0.135845 0 3.93937 0 0 -0.13909 0 3.957132 0 0 -0.073674 -0.133854 0 3.92766 0
103
+ C C55 1 0.77267903 0.78417263 0.78231508 1 0 -0.11412 0 3.69636 0 0 -0.13602 0 3.939538 0 0 -0.139261 0 3.957316 0 0 -0.073738 -0.134049 0 3.927845 0
104
+ C C56 1 0.29383428 0.13412885 0.29028519 1 0 0.112371 0 3.681433 0 0 0.087743 0 3.924018 0 0 0.092934 0 3.938593 0 0 0.038605 0.084199 0 3.914781 0
105
+ C C57 1 0.70617505 0.86587804 0.70972380 1 0 0.112437 0 3.681244 0 0 0.087816 0 3.923814 0 0 0.092998 0 3.938391 0 0 0.038649 0.084292 0 3.914556 0
106
+ C C58 1 0.21664624 0.38754866 0.09313190 1 0 0.697349 0 3.871186 0 0 0.65261 0 4.157677 0 0 0.688897 0 4.149281 0 0 0.223798 0.627524 0 4.167009 0
107
+ C C59 1 0.78335370 0.61244757 0.90687013 1 0 0.697361 0 3.87057 0 0 0.652477 0 4.157289 0 0 0.688761 0 4.148898 0 0 0.22382 0.627393 0 4.166615 0
108
+ C C60 1 0.76213895 0.86935248 0.31418527 1 0 0.106106 0 3.69198 0 0 0.081669 0 3.93939 0 0 0.087423 0 3.954011 0 0 0.035658 0.077795 0 3.930094 0
109
+ C C61 1 0.23786596 0.13064121 0.68582419 1 0 0.107326 0 3.692361 0 0 0.081661 0 3.939069 0 0 0.087431 0 3.953686 0 0 0.035662 0.077789 0 3.929767 0
110
+ C C62 1 0.84050661 0.79422094 0.24969945 1 0 -0.124293 0 3.740647 0 0 -0.145466 0 3.986868 0 0 -0.15032 0 4.006936 0 0 -0.083793 -0.142389 0 3.973215 0
111
+ C C63 1 0.15949862 0.20577834 0.75030935 1 0 -0.12417 0 3.740439 0 0 -0.145507 0 3.986924 0 0 -0.150352 0 4.006999 0 0 -0.083818 -0.142428 0 3.973266 0
112
+ C C64 1 0.80196793 0.70366640 0.22277326 1 0 -0.020991 0 3.724749 0 0 -0.00403 0 3.95424 0 0 -0.005034 0 3.971458 0 0 -0.005715 -0.002943 0 3.941619 0
113
+ C C65 1 0.19802686 0.29633339 0.77723420 1 0 -0.021096 0 3.72498 0 0 -0.003976 0 3.954286 0 0 -0.004999 0 3.971547 0 0 -0.005683 -0.002894 0 3.941663 0
114
+ C C66 1 0.68782308 0.68929394 0.26576028 1 0 -0.120455 0 3.726733 0 0 -0.141719 0 3.970133 0 0 -0.145912 0 3.988991 0 0 -0.081201 -0.138997 0 3.957361 0
115
+ C C67 1 0.31218613 0.31069438 0.73425425 1 0 -0.120405 0 3.726307 0 0 -0.141798 0 3.969981 0 0 -0.145956 0 3.988867 0 0 -0.081255 -0.139077 0 3.95721 0
116
+ C C68 1 0.61391362 0.76860874 0.32898249 1 0 0.104771 0 3.697437 0 0 0.07971 0 3.944855 0 0 0.085331 0 3.958981 0 0 0.033089 0.075496 0 3.936551 0
117
+ C C69 1 0.38608667 0.23138474 0.67102324 1 0 0.10614 0 3.697969 0 0 0.079855 0 3.944695 0 0 0.085482 0 3.958803 0 0 0.033137 0.075639 0 3.936393 0
118
+ C C70 1 0.87757333 0.62647087 0.14826592 1 0 0.714235 0 3.857829 0 0 0.672217 0 4.143253 0 0 0.70912 0 4.131536 0 0 0.233033 0.647214 0 4.153145 0
119
+ C C71 1 0.12242276 0.37352803 0.85174086 1 0 0.714299 0 3.857859 0 0 0.672199 0 4.143326 0 0 0.70909 0 4.131654 0 0 0.232957 0.647208 0 4.153197 0
120
+ C C72 1 0.31001168 0.99390047 0.03200198 1 0 -0.159831 0 3.64276 0 0 -0.254956 0 3.876982 0 0 -0.251072 0 3.886463 0 0 -0.125936 -0.257263 0 3.870137 0
121
+ C C73 1 0.68998252 0.00610197 0.96798749 1 0 -0.159796 0 3.642874 0 0 -0.254927 0 3.877112 0 0 -0.251045 0 3.886601 0 0 -0.126021 -0.25723 0 3.870268 0
122
+ C C74 1 0.23257358 0.93275804 0.89858754 1 0 -0.183835 0 3.654076 0 0 -0.289368 0 3.909373 0 0 -0.287043 0 3.921033 0 0 -0.131726 -0.29047 0 3.901212 0
123
+ C C75 1 0.76742328 0.06724266 0.10140398 1 0 -0.183928 0 3.654063 0 0 -0.289459 0 3.909408 0 0 -0.287141 0 3.921054 0 0 -0.131777 -0.290545 0 3.901258 0
124
+ C C76 1 0.08208227 0.09653573 0.98446123 1 0 0.414286 0 3.822784 0 0 0.336122 0 4.12319 0 0 0.364265 0 4.125829 0 0 0.182765 0.317085 0 4.123313 0
125
+ C C77 1 0.91791748 0.90347713 0.01552324 1 0 0.414292 0 3.822713 0 0 0.33608 0 4.123131 0 0 0.364229 0 4.125756 0 0 0.182733 0.317041 0 4.123259 0
126
+ C C78 1 0.52587212 0.35746093 0.90708202 1 0 -0.171096 0 3.61636 0 0 -0.273156 0 3.865023 0 0 -0.269222 0 3.872997 0 0 -0.130857 -0.275311 0 3.859205 0
127
+ C C79 1 0.47412497 0.64254822 0.09292079 1 0 -0.171021 0 3.616277 0 0 -0.273069 0 3.864915 0 0 -0.269123 0 3.872875 0 0 -0.130806 -0.275224 0 3.859099 0
128
+ C C80 1 0.59771273 0.40943060 0.74576079 1 0 -0.176998 0 3.648203 0 0 -0.276487 0 3.891408 0 0 -0.273595 0 3.902379 0 0 -0.124029 -0.278028 0 3.883865 0
129
+ C C81 1 0.40227619 0.59057170 0.25423931 1 0 -0.176859 0 3.648133 0 0 -0.276377 0 3.891388 0 0 -0.273484 0 3.902363 0 0 -0.124076 -0.277919 0 3.883839 0
130
+ C C82 1 0.75693877 0.32737820 0.86649083 1 0 0.413159 0 3.82809 0 0 0.334297 0 4.12434 0 0 0.362975 0 4.126395 0 0 0.181577 0.314954 0 4.124915 0
131
+ C C83 1 0.24305353 0.67262885 0.13350439 1 0 0.413047 0 3.828261 0 0 0.33422 0 4.124497 0 0 0.362898 0 4.126548 0 0 0.181446 0.314894 0 4.125085 0
132
+ I I84 1 0.65585027 0.09358764 0.49515656 1 0 -0.510324 0 1.254497 0 0 -0.464269 0 1.587605 0 0 -0.486015 0 1.559478 0 0 -0.277425 -0.447941 0 1.605163 0
133
+ I I85 1 0.34415348 0.90641899 0.50484605 1 0 -0.510375 0 1.254509 0 0 -0.464316 0 1.58759 0 0 -0.486061 0 1.55946 0 0 -0.277434 -0.447985 0 1.605155 0
134
+ N N86 1 0.41235828 0.12786396 0.31746141 1 0 -0.246354 0 3.35202 0 0 -0.175642 0 3.638075 0 0 -0.182268 0 3.644551 0 0 -0.355339 -0.172161 0 3.633563 0
135
+ N N87 1 0.58765948 0.87213755 0.68252712 1 0 -0.245984 0 3.351352 0 0 -0.175278 0 3.63741 0 0 -0.181891 0 3.643858 0 0 -0.355107 -0.171766 0 3.632868 0
136
+ N N88 1 0.64811554 0.85950339 0.35186036 1 0 -0.242323 0 3.339619 0 0 -0.175642 0 3.62809 0 0 -0.182226 0 3.63419 0 0 -0.356822 -0.172144 0 3.62393 0
137
+ N N89 1 0.35189882 0.14048137 0.64814874 1 0 -0.245998 0 3.343774 0 0 -0.175558 0 3.627926 0 0 -0.182104 0 3.633965 0 0 -0.356755 -0.172057 0 3.623763 0
138
+ N N90 1 0.20269971 0.01167407 0.97211315 1 0 -0.079766 0 3.490831 0 0 0.026039 0 3.723573 0 0 0.006056 0 3.748844 0 0 -0.275198 0.03972 0 3.705368 0
139
+ N N91 1 0.79729358 0.98832833 0.02787639 1 0 -0.079744 0 3.490898 0 0 0.02607 0 3.723622 0 0 0.006086 0 3.748893 0 0 -0.27512 0.039753 0 3.705413 0
140
+ N N92 1 0.63263071 0.36083371 0.84059143 1 0 -0.076781 0 3.498882 0 0 0.027939 0 3.734362 0 0 0.00825 0 3.75906 0 0 -0.273286 0.041249 0 3.716699 0
141
+ N N93 1 0.36735926 0.63917885 0.15940743 1 0 -0.076687 0 3.498669 0 0 0.027982 0 3.734188 0 0 0.00829 0 3.758887 0 0 -0.273166 0.04129 0 3.716527 0
142
+ N N94 1 0.76689014 0.32654018 0.20789609 1 0 0.697824 0 4.148986 0 0 0.74285 0 4.424677 0 0 0.771022 0 4.433793 0 0 0.081202 0.723487 0 4.421045 0
143
+ N N95 1 0.23310873 0.67344578 0.79210582 1 0 0.693995 0 4.150402 0 0 0.742754 0 4.425013 0 0 0.770923 0 4.434128 0 0 0.081198 0.723392 0 4.421376 0
144
+ O O96 1 0.27072138 0.46113157 0.05516657 1 0 -0.682839 0 1.978169 0 0 -0.63176 0 2.215621 0 0 -0.662184 0 2.204553 0 0 -0.372396 -0.615321 0 2.221722 0
145
+ O O97 1 0.72926078 0.53887792 0.94483798 1 0 -0.682837 0 1.97784 0 0 -0.631695 0 2.215375 0 0 -0.662135 0 2.20433 0 0 -0.372386 -0.615258 0 2.221471 0
146
+ O O98 1 0.10335689 0.39373779 0.06938294 1 0 -0.806646 0 2.154834 0 0 -0.749336 0 2.416102 0 0 -0.788107 0 2.401244 0 0 -0.421526 -0.731628 0 2.424928 0
147
+ O O99 1 0.89664598 0.60625210 0.93062709 1 0 -0.80667 0 2.154676 0 0 -0.74929 0 2.415935 0 0 -0.788061 0 2.401097 0 0 -0.421614 -0.731585 0 2.424761 0
148
+ O O100 1 0.97769442 0.64797890 0.11015480 1 0 -0.748258 0 2.067514 0 0 -0.698374 0 2.319889 0 0 -0.732109 0 2.307158 0 0 -0.394517 -0.680217 0 2.326697 0
149
+ O O101 1 0.02228968 0.35202782 0.88984038 1 0 -0.748276 0 2.067505 0 0 -0.698386 0 2.319971 0 0 -0.732109 0 2.307221 0 0 -0.394555 -0.680232 0 2.326772 0
150
+ O O102 1 0.83417977 0.54788936 0.12752784 1 0 -0.724716 0 2.064457 0 0 -0.677569 0 2.314544 0 0 -0.710332 0 2.301642 0 0 -0.390956 -0.660526 0 2.321711 0
151
+ O O103 1 0.16582770 0.45210073 0.87248456 1 0 -0.724785 0 2.064594 0 0 -0.677583 0 2.31461 0 0 -0.710329 0 2.301721 0 0 -0.390885 -0.660543 0 2.321766 0
152
+ O O104 1 0.04925074 0.16425034 0.04834873 1 0 -0.624698 0 2.093834 0 0 -0.574597 0 2.355353 0 0 -0.605615 0 2.346287 0 0 -0.369075 -0.558385 0 2.359974 0
153
+ O O105 1 0.95075357 0.83575435 0.95163906 1 0 -0.624657 0 2.093878 0 0 -0.57453 0 2.355332 0 0 -0.605535 0 2.346261 0 0 -0.369014 -0.558314 0 2.359951 0
154
+ O O106 1 0.79555859 0.28240473 0.94640708 1 0 -0.637213 0 2.120833 0 0 -0.586665 0 2.38932 0 0 -0.617555 0 2.381048 0 0 -0.372252 -0.570174 0 2.393957 0
155
+ O O107 1 0.20443523 0.71761170 0.05359106 1 0 -0.63725 0 2.121215 0 0 -0.586667 0 2.389563 0 0 -0.617565 0 2.381321 0 0 -0.37207 -0.570164 0 2.394159 0
156
+ O O108 1 0.89352523 0.29601938 0.20200811 1 0 -0.52833 0 1.764021 0 0 -0.5269 0 1.979957 0 0 -0.548459 0 1.969406 0 0 -0.242172 -0.516144 0 1.986581 0
157
+ O O109 1 0.10647589 0.70395268 0.79798772 1 0 -0.527075 0 1.764247 0 0 -0.52704 0 1.980017 0 0 -0.548591 0 1.969463 0 0 -0.242275 -0.516287 0 1.986644 0
158
+ O O110 1 0.70683879 0.36214709 0.13031408 1 0 -0.575809 0 1.78153 0 0 -0.567124 0 2.010922 0 0 -0.590497 0 2.00148 0 0 -0.259302 -0.554961 0 2.016908 0
159
+ O O111 1 0.29315854 0.63785926 0.86968562 1 0 -0.574109 0 1.781522 0 0 -0.567005 0 2.010999 0 0 -0.590373 0 2.00158 0 0 -0.259246 -0.554845 0 2.016981 0
160
+ O O112 1 0.70470811 0.32296943 0.28181982 1 0 -0.36955 0 1.73657 0 0 -0.370603 0 1.922259 0 0 -0.379944 0 1.915234 0 0 -0.145117 -0.363765 0 1.926861 0
161
+ O O113 1 0.29529798 0.67700009 0.71818411 1 0 -0.367843 0 1.736855 0 0 -0.370507 0 1.922432 0 0 -0.379849 0 1.915409 0 0 -0.145097 -0.363675 0 1.927044 0
qmof_database/relaxed_structures/qmof-10aa8d9.cif ADDED
@@ -0,0 +1,135 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH5C8(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 5.62926477
5
+ _cell_length_b 11.66194494
6
+ _cell_length_c 14.85679133
7
+ _cell_angle_alpha 90.00130789
8
+ _cell_angle_beta 91.65873203
9
+ _cell_angle_gamma 90.00383479
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH5C8(NO3)2
12
+ _chemical_formula_sum 'Ag4 H20 C32 N8 O24'
13
+ _cell_volume 974.91255597
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ag Ag0 1 0.70089827 0.96402423 0.95402525 1 0 0.619843 0 1.338903 0 0 0.496411 0 1.787336 0 0 0.53021 0 1.726799 0 0 0.41892 0.474046 0 1.828754 0
49
+ Ag Ag1 1 0.79911208 0.46403469 0.54597066 1 0 0.619794 0 1.338883 0 0 0.496318 0 1.787358 0 0 0.530125 0 1.726819 0 0 0.418878 0.473952 0 1.828777 0
50
+ Ag Ag2 1 0.29911687 0.03597189 0.04595471 1 0 0.619769 0 1.338893 0 0 0.496311 0 1.787355 0 0 0.530109 0 1.72683 0 0 0.418912 0.473945 0 1.828779 0
51
+ Ag Ag3 1 0.20091152 0.53596314 0.45404031 1 0 0.619832 0 1.338845 0 0 0.496378 0 1.78731 0 0 0.530178 0 1.726779 0 0 0.418918 0.47402 0 1.828746 0
52
+ H H4 1 0.33069222 0.05723455 0.45720500 1 0 0.143667 0 0.959764 0 0 0.145604 0 1.030928 0 0 0.150269 0 1.026392 0 0 0.122374 0.142275 0 1.034084 0
53
+ H H5 1 0.16929320 0.55723884 0.04280602 1 0 0.1437 0 0.959601 0 0 0.145673 0 1.030786 0 0 0.150326 0 1.026237 0 0 0.122402 0.142328 0 1.033941 0
54
+ H H6 1 0.66928088 0.94275299 0.54278889 1 0 0.143891 0 0.959652 0 0 0.145716 0 1.030845 0 0 0.150361 0 1.026379 0 0 0.122441 0.142371 0 1.034069 0
55
+ H H7 1 0.83071461 0.44277357 0.95720958 1 0 0.143866 0 0.959658 0 0 0.14576 0 1.030866 0 0 0.150406 0 1.026325 0 0 0.122468 0.142418 0 1.034022 0
56
+ H H8 1 0.12759759 0.88608965 0.21005216 1 0 0.128034 0 0.940812 0 0 0.133672 0 1.008817 0 0 0.137673 0 1.004896 0 0 0.119982 0.130739 0 1.011759 0
57
+ H H9 1 0.37241054 0.38606306 0.28993190 1 0 0.128012 0 0.940789 0 0 0.133753 0 1.008563 0 0 0.137723 0 1.004673 0 0 0.120033 0.130805 0 1.011521 0
58
+ H H10 1 0.87243182 0.11391332 0.78992921 1 0 0.127994 0 0.940866 0 0 0.133774 0 1.008725 0 0 0.137751 0 1.004818 0 0 0.119984 0.130818 0 1.011675 0
59
+ H H11 1 0.62759359 0.61394334 0.71008099 1 0 0.128075 0 0.940823 0 0 0.133855 0 1.008541 0 0 0.137826 0 1.00465 0 0 0.120066 0.130907 0 1.011504 0
60
+ H H12 1 0.67804893 0.23865968 0.22300165 1 0 0.132449 0 0.945453 0 0 0.148252 0 1.011674 0 0 0.150711 0 1.009922 0 0 0.097357 0.146483 0 1.012888 0
61
+ H H13 1 0.82198058 0.73866601 0.27701071 1 0 0.132526 0 0.94546 0 0 0.148315 0 1.01167 0 0 0.150781 0 1.009965 0 0 0.097403 0.146547 0 1.012943 0
62
+ H H14 1 0.32192397 0.76132529 0.77698753 1 0 0.132453 0 0.945366 0 0 0.148214 0 1.011673 0 0 0.150675 0 1.00992 0 0 0.097336 0.146443 0 1.012892 0
63
+ H H15 1 0.17804482 0.26133182 0.72300094 1 0 0.132467 0 0.94541 0 0 0.148305 0 1.011588 0 0 0.150766 0 1.009831 0 0 0.097385 0.146535 0 1.012801 0
64
+ H H16 1 0.68912606 0.27769812 0.33956531 1 0 0.115315 0 0.97338 0 0 0.133205 0 1.036669 0 0 0.13438 0 1.037319 0 0 0.091159 0.132382 0 1.036091 0
65
+ H H17 1 0.81092021 0.77770116 0.16044645 1 0 0.115131 0 0.973559 0 0 0.133164 0 1.036683 0 0 0.134345 0 1.037331 0 0 0.091173 0.132342 0 1.036118 0
66
+ H H18 1 0.31086260 0.72229456 0.66041856 1 0 0.115174 0 0.973505 0 0 0.133169 0 1.036695 0 0 0.134351 0 1.037329 0 0 0.091161 0.132347 0 1.036116 0
67
+ H H19 1 0.18909645 0.22230267 0.83956852 1 0 0.115193 0 0.973512 0 0 0.133145 0 1.036733 0 0 0.134324 0 1.037373 0 0 0.091142 0.132323 0 1.036149 0
68
+ H H20 1 0.49984340 0.16639931 0.29948724 1 0 0.131544 0 0.954835 0 0 0.152834 0 1.016218 0 0 0.153992 0 1.016733 0 0 0.096853 0.152005 0 1.015915 0
69
+ H H21 1 0.00017302 0.66640816 0.20052431 1 0 0.131509 0 0.954801 0 0 0.152813 0 1.016197 0 0 0.153963 0 1.016721 0 0 0.096849 0.151986 0 1.015895 0
70
+ H H22 1 0.50015100 0.83358394 0.70050608 1 0 0.131458 0 0.954941 0 0 0.15282 0 1.016285 0 0 0.153976 0 1.01678 0 0 0.096767 0.151993 0 1.015961 0
71
+ H H23 1 0.99983808 0.33359052 0.79948524 1 0 0.131566 0 0.954872 0 0 0.152856 0 1.016277 0 0 0.154013 0 1.016772 0 0 0.096856 0.152027 0 1.015955 0
72
+ C C24 1 0.76693861 0.02048316 0.15802469 1 0 0.655024 0 3.893234 0 0 0.602176 0 4.174647 0 0 0.63782 0 4.171816 0 0 0.213324 0.578108 0 4.175472 0
73
+ C C25 1 0.73307795 0.52047449 0.34196934 1 0 0.655155 0 3.892991 0 0 0.602366 0 4.174318 0 0 0.638009 0 4.171462 0 0 0.21342 0.578301 0 4.175123 0
74
+ C C26 1 0.23307300 0.97951467 0.84195592 1 0 0.655117 0 3.893296 0 0 0.602327 0 4.174657 0 0 0.637972 0 4.171788 0 0 0.213347 0.578258 0 4.175449 0
75
+ C C27 1 0.26693685 0.47952763 0.65804360 1 0 0.655015 0 3.893392 0 0 0.602468 0 4.174391 0 0 0.638113 0 4.171516 0 0 0.213393 0.578399 0 4.175181 0
76
+ C C28 1 0.91267529 0.03207705 0.24420738 1 0 -0.081152 0 3.648591 0 0 -0.064366 0 3.888832 0 0 -0.074031 0 3.908659 0 0 -0.001076 -0.058538 0 3.876062 0
77
+ C C29 1 0.58734197 0.53206283 0.25578975 1 0 -0.081139 0 3.648906 0 0 -0.064446 0 3.889231 0 0 -0.074109 0 3.908979 0 0 -0.001067 -0.058626 0 3.876392 0
78
+ C C30 1 0.08733979 0.96792077 0.75577123 1 0 -0.081425 0 3.649255 0 0 -0.064585 0 3.889578 0 0 -0.074252 0 3.909295 0 0 -0.00111 -0.058766 0 3.876706 0
79
+ C C31 1 0.41266948 0.46794185 0.74422789 1 0 -0.081181 0 3.648887 0 0 -0.064522 0 3.889179 0 0 -0.074188 0 3.908891 0 0 -0.001066 -0.058699 0 3.876306 0
80
+ C C32 1 0.86788491 0.11981602 0.30743719 1 0 0.160425 0 3.636096 0 0 0.160457 0 3.88652 0 0 0.168189 0 3.904486 0 0 0.02778 0.155627 0 3.873575 0
81
+ C C33 1 0.63213454 0.61981603 0.19256969 1 0 0.160302 0 3.636101 0 0 0.160343 0 3.886588 0 0 0.168082 0 3.904485 0 0 0.027731 0.155515 0 3.873588 0
82
+ C C34 1 0.13211080 0.88017323 0.69254537 1 0 0.160647 0 3.63652 0 0 0.160648 0 3.887158 0 0 0.168379 0 3.905013 0 0 0.027861 0.155817 0 3.874107 0
83
+ C C35 1 0.36787680 0.38019037 0.80744525 1 0 0.160307 0 3.636285 0 0 0.160326 0 3.886879 0 0 0.168061 0 3.904716 0 0 0.027656 0.155495 0 3.873817 0
84
+ C C36 1 0.02690439 0.12491851 0.38204278 1 0 0.035742 0 3.648071 0 0 0.020271 0 3.896327 0 0 0.02082 0 3.921228 0 0 0.082757 0.023719 0 3.882162 0
85
+ C C37 1 0.47310174 0.62491909 0.11796596 1 0 0.035509 0 3.64823 0 0 0.020315 0 3.896598 0 0 0.020909 0 3.921476 0 0 0.082741 0.023764 0 3.882331 0
86
+ C C38 1 0.97307926 0.87507160 0.61794847 1 0 0.035902 0 3.647968 0 0 0.020269 0 3.896534 0 0 0.020785 0 3.921312 0 0 0.082821 0.023716 0 3.882272 0
87
+ C C39 1 0.52690598 0.37508902 0.88204762 1 0 0.035759 0 3.648133 0 0 0.02039 0 3.896617 0 0 0.020942 0 3.921398 0 0 0.08278 0.023838 0 3.882343 0
88
+ C C40 1 0.21241849 0.04832748 0.39840105 1 0 -0.118616 0 3.68768 0 0 -0.160189 0 3.956885 0 0 -0.155584 0 3.969243 0 0 -0.067588 -0.16235 0 3.946434 0
89
+ C C41 1 0.28758091 0.54832127 0.10160502 1 0 -0.118574 0 3.687718 0 0 -0.159909 0 3.955677 0 0 -0.155575 0 3.969165 0 0 -0.067463 -0.162323 0 3.946386 0
90
+ C C42 1 0.78756697 0.95166349 0.60159088 1 0 -0.118883 0 3.687549 0 0 -0.159966 0 3.955629 0 0 -0.155641 0 3.969179 0 0 -0.067701 -0.162399 0 3.946354 0
91
+ C C43 1 0.71242868 0.45168771 0.89841059 1 0 -0.118733 0 3.68775 0 0 -0.159956 0 3.955753 0 0 -0.155625 0 3.969244 0 0 -0.06758 -0.162405 0 3.946451 0
92
+ C C44 1 0.23629356 0.95950147 0.33722105 1 0 0.09251 0 3.722191 0 0 0.073033 0 3.983231 0 0 0.074263 0 4.0068 0 0 0.080448 0.075473 0 3.969712 0
93
+ C C45 1 0.26370321 0.45948524 0.16277288 1 0 0.092446 0 3.721893 0 0 0.078373 0 3.985791 0 0 0.074416 0 4.006493 0 0 0.080444 0.075552 0 3.969495 0
94
+ C C46 1 0.76370937 0.04049465 0.66276423 1 0 0.092648 0 3.722162 0 0 0.078381 0 3.986065 0 0 0.074422 0 4.006766 0 0 0.080553 0.075592 0 3.969678 0
95
+ C C47 1 0.73629578 0.54052717 0.83724403 1 0 0.092481 0 3.722396 0 0 0.07842 0 3.986209 0 0 0.074458 0 4.00692 0 0 0.080578 0.07563 0 3.969798 0
96
+ C C48 1 0.09359884 0.95228425 0.25952279 1 0 -0.066633 0 3.676814 0 0 -0.11213 0 3.946478 0 0 -0.105544 0 3.958576 0 0 -0.062362 -0.116144 0 3.937865 0
97
+ C C49 1 0.40641402 0.45226233 0.24046625 1 0 -0.066667 0 3.677004 0 0 -0.111797 0 3.945388 0 0 -0.105485 0 3.958611 0 0 -0.062372 -0.116086 0 3.937957 0
98
+ C C50 1 0.90642165 0.04771701 0.74045786 1 0 -0.066681 0 3.677033 0 0 -0.112036 0 3.945615 0 0 -0.105729 0 3.958839 0 0 -0.062497 -0.116329 0 3.938143 0
99
+ C C51 1 0.59359030 0.54774751 0.75955068 1 0 -0.066932 0 3.677419 0 0 -0.112113 0 3.945773 0 0 -0.105813 0 3.95902 0 0 -0.062589 -0.116424 0 3.938316 0
100
+ C C52 1 0.67479993 0.20621067 0.29217702 1 0 -0.35296 0 3.709344 0 0 -0.440623 0 3.957149 0 0 -0.443368 0 3.964496 0 0 -0.250061 -0.438332 0 3.951653 0
101
+ C C53 1 0.82522653 0.70621418 0.20783421 1 0 -0.352887 0 3.709442 0 0 -0.440665 0 3.957194 0 0 -0.443404 0 3.964605 0 0 -0.250115 -0.438373 0 3.951762 0
102
+ C C54 1 0.32518529 0.79377858 0.70780953 1 0 -0.352871 0 3.709627 0 0 -0.44058 0 3.95734 0 0 -0.443325 0 3.964664 0 0 -0.249985 -0.438288 0 3.951826 0
103
+ C C55 1 0.17479002 0.29378880 0.79217807 1 0 -0.352946 0 3.709599 0 0 -0.440626 0 3.957341 0 0 -0.443367 0 3.964655 0 0 -0.250046 -0.438332 0 3.951816 0
104
+ N N56 1 0.00874448 0.21850151 0.44806680 1 0 0.476089 0 3.933143 0 0 0.542202 0 4.175684 0 0 0.54067 0 4.221833 0 0 0.058256 0.527563 0 4.170283 0
105
+ N N57 1 0.49125998 0.71851499 0.05195861 1 0 0.476847 0 3.931928 0 0 0.542107 0 4.175709 0 0 0.540312 0 4.222261 0 0 0.058002 0.527468 0 4.170286 0
106
+ N N58 1 0.99121420 0.78148860 0.55192231 1 0 0.475961 0 3.933414 0 0 0.542072 0 4.176064 0 0 0.540648 0 4.222054 0 0 0.058107 0.527433 0 4.170677 0
107
+ N N59 1 0.50874961 0.28149313 0.94805700 1 0 0.476636 0 3.932309 0 0 0.542167 0 4.175714 0 0 0.54061 0 4.221901 0 0 0.058144 0.527524 0 4.17029 0
108
+ N N60 1 0.42121306 0.87340515 0.35292067 1 0 0.476134 0 3.946166 0 0 0.539254 0 4.194229 0 0 0.541411 0 4.23352 0 0 0.060566 0.524493 0 4.189484 0
109
+ N N61 1 0.07876411 0.37338557 0.14706415 1 0 0.476933 0 3.945207 0 0 0.520678 0 4.223924 0 0 0.541434 0 4.233477 0 0 0.060576 0.524534 0 4.189386 0
110
+ N N62 1 0.57877775 0.12659010 0.64707196 1 0 0.476046 0 3.946254 0 0 0.520493 0 4.224169 0 0 0.541252 0 4.233716 0 0 0.060626 0.52446 0 4.189498 0
111
+ N N63 1 0.92123647 0.62662512 0.85294873 1 0 0.476855 0 3.94494 0 0 0.520691 0 4.22359 0 0 0.541436 0 4.233165 0 0 0.060737 0.524675 0 4.188831 0
112
+ O O64 1 0.87976858 0.99128177 0.08831192 1 0 -0.621424 0 2.166199 0 0 -0.535557 0 2.447915 0 0 -0.570382 0 2.43497 0 0 -0.320782 -0.511319 0 2.455855 0
113
+ O O65 1 0.62023313 0.49126925 0.41168340 1 0 -0.621434 0 2.165849 0 0 -0.53553 0 2.447423 0 0 -0.570357 0 2.434482 0 0 -0.320803 -0.511289 0 2.455361 0
114
+ O O66 1 0.12025366 0.00872378 0.91166806 1 0 -0.62129 0 2.166124 0 0 -0.535442 0 2.447816 0 0 -0.570265 0 2.434864 0 0 -0.320732 -0.511204 0 2.455745 0
115
+ O O67 1 0.37977981 0.50872257 0.58832751 1 0 -0.621411 0 2.166068 0 0 -0.535659 0 2.447675 0 0 -0.570485 0 2.434719 0 0 -0.320822 -0.51142 0 2.455612 0
116
+ O O68 1 0.54513849 0.03672292 0.16282072 1 0 -0.592357 0 2.107944 0 0 -0.515809 0 2.375247 0 0 -0.54997 0 2.36774 0 0 -0.310005 -0.491862 0 2.379278 0
117
+ O O69 1 0.95487977 0.53671387 0.33717792 1 0 -0.592495 0 2.107871 0 0 -0.515979 0 2.37519 0 0 -0.550151 0 2.367709 0 0 -0.31006 -0.492034 0 2.379246 0
118
+ O O70 1 0.45487676 0.96326633 0.83716193 1 0 -0.592533 0 2.107867 0 0 -0.51603 0 2.375189 0 0 -0.5502 0 2.367702 0 0 -0.310094 -0.492091 0 2.379241 0
119
+ O O71 1 0.04513159 0.46329081 0.66283770 1 0 -0.592366 0 2.107995 0 0 -0.515979 0 2.375233 0 0 -0.55015 0 2.367742 0 0 -0.310014 -0.492036 0 2.379281 0
120
+ O O72 1 0.81928488 0.22885098 0.48835235 1 0 -0.332699 0 1.787525 0 0 -0.32981 0 1.991682 0 0 -0.336376 0 1.998816 0 0 -0.115002 -0.320315 0 1.995192 0
121
+ O O73 1 0.68070005 0.72887248 0.01166081 1 0 -0.332895 0 1.787056 0 0 -0.329806 0 1.991713 0 0 -0.33628 0 1.998941 0 0 -0.114979 -0.320309 0 1.995221 0
122
+ O O74 1 0.18067937 0.77112627 0.51164218 1 0 -0.332715 0 1.787559 0 0 -0.329905 0 1.991978 0 0 -0.336474 0 1.998858 0 0 -0.115028 -0.320375 0 1.995293 0
123
+ O O75 1 0.31931499 0.27113992 0.98835752 1 0 -0.332859 0 1.787417 0 0 -0.329807 0 1.991848 0 0 -0.336389 0 1.999046 0 0 -0.114957 -0.32031 0 1.995351 0
124
+ O O76 1 0.18511398 0.28094809 0.45907156 1 0 -0.319332 0 1.776369 0 0 -0.321158 0 1.984032 0 0 -0.324193 0 1.987613 0 0 -0.104851 -0.31425 0 1.990043 0
125
+ O O77 1 0.31490225 0.78096353 0.04097490 1 0 -0.319534 0 1.775693 0 0 -0.321045 0 1.983719 0 0 -0.323977 0 1.987411 0 0 -0.104642 -0.314133 0 1.989724 0
126
+ O O78 1 0.81482134 0.71905745 0.54091139 1 0 -0.31923 0 1.776666 0 0 -0.320995 0 1.984283 0 0 -0.324072 0 1.987842 0 0 -0.104711 -0.314089 0 1.990314 0
127
+ O O79 1 0.68510544 0.21904287 0.95903801 1 0 -0.319543 0 1.7758 0 0 -0.321151 0 1.983734 0 0 -0.324167 0 1.987312 0 0 -0.104804 -0.314241 0 1.989739 0
128
+ O O80 1 0.59668101 0.89998729 0.40122778 1 0 -0.351373 0 1.78092 0 0 -0.346791 0 1.977057 0 0 -0.354311 0 1.98491 0 0 -0.127836 -0.337086 0 1.978622 0
129
+ O O81 1 0.90328624 0.39997325 0.09876762 1 0 -0.351576 0 1.780857 0 0 -0.340311 0 1.986516 0 0 -0.354238 0 1.985127 0 0 -0.127744 -0.336998 0 1.978793 0
130
+ O O82 1 0.40330625 0.10000796 0.59876484 1 0 -0.351398 0 1.78092 0 0 -0.340403 0 1.986386 0 0 -0.354326 0 1.984994 0 0 -0.127901 -0.337139 0 1.97863 0
131
+ O O83 1 0.09671621 0.60004344 0.90124729 1 0 -0.351423 0 1.780506 0 0 -0.34015 0 1.98607 0 0 -0.35407 0 1.984686 0 0 -0.127722 -0.33689 0 1.978286 0
132
+ O O84 1 0.39229031 0.77854414 0.31655049 1 0 -0.330182 0 1.778863 0 0 -0.320844 0 1.970518 0 0 -0.326598 0 1.97786 0 0 -0.11023 -0.31267 0 1.972717 0
133
+ O O85 1 0.10768092 0.27851409 0.18341220 1 0 -0.330694 0 1.778509 0 0 -0.314733 0 1.979702 0 0 -0.326826 0 1.977783 0 0 -0.110381 -0.312918 0 1.97265 0
134
+ O O86 1 0.60769538 0.22144940 0.68344683 1 0 -0.330062 0 1.778942 0 0 -0.314355 0 1.979862 0 0 -0.326478 0 1.977976 0 0 -0.110203 -0.312587 0 1.972769 0
135
+ O O87 1 0.89232638 0.72149232 0.81659196 1 0 -0.330648 0 1.778465 0 0 -0.314779 0 1.97965 0 0 -0.326877 0 1.977743 0 0 -0.110485 -0.313015 0 1.972544 0
qmof_database/relaxed_structures/qmof-14064a5.cif ADDED
@@ -0,0 +1,150 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Al6H20(C9O4)7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 12.57918404
5
+ _cell_length_b 12.47856496
6
+ _cell_length_c 27.02293422
7
+ _cell_angle_alpha 97.78248855
8
+ _cell_angle_beta 90.22244602
9
+ _cell_angle_gamma 119.75289052
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Al6H20(C9O4)7
12
+ _chemical_formula_sum 'Al6 H20 C63 O28'
13
+ _cell_volume 3636.21561011
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 0.41107324 0.81263450 0.48829709 1 2.491032 0 0.401091 1.681576 0 2.561963 0
35
+ Al Al1 1 0.66432036 0.07416037 0.50180475 1 2.483167 0 0.510998 1.660674 0 2.510874 0
36
+ Al Al2 1 0.42838359 0.08087921 0.50296825 1 2.485471 0 0.511904 1.6624 0 2.506623 0
37
+ Al Al3 1 0.92105429 0.83961769 0.02071746 1 2.49072 0 0.400391 1.682183 0 2.560342 0
38
+ Al Al4 1 0.91365741 0.57623728 0.00369782 1 2.482512 0 0.511086 1.662267 0 2.50625 0
39
+ Al Al5 1 0.67283111 0.57315069 0.00212956 1 2.481517 0 0.510727 1.662491 0 2.507072 0
40
+ H H6 1 0.86504455 0.45401380 0.31613655 1 0.089881 0 0.119036 0.12392 0 0.972731 0
41
+ H H7 1 0.86819089 0.95789360 0.80555251 1 0.090689 0 0.11301 0.122915 0 0.980549 0
42
+ H H8 1 0.51415999 0.62265686 0.77250132 1 0.062774 0 0.113177 0.118783 0 0.981199 0
43
+ H H9 1 0.51379822 0.65779763 0.68355549 1 0.106355 0 0.117853 0.123849 0 0.970864 0
44
+ H H10 1 0.87936490 0.48241172 0.22660405 1 0.114421 0 0.115827 0.118633 0 0.981618 0
45
+ H H11 1 0.49099398 0.21858270 0.19622361 1 0.085261 0 0.120141 0.125663 0 0.969943 0
46
+ H H12 1 0.01241344 0.68016970 0.68311841 1 0.092447 0 0.115419 0.120119 0 0.975469 0
47
+ H H13 1 0.97235089 0.64479169 0.77123079 1 0.071202 0 0.111015 0.113847 0 0.987721 0
48
+ H H14 1 0.30734559 0.99014971 0.82361734 1 0.084616 0 0.114559 0.119376 0 0.978681 0
49
+ H H15 1 0.34743087 0.02547436 0.73546567 1 0.096663 0 0.110455 0.112027 0 0.991577 0
50
+ H H16 1 0.47670318 0.19013217 0.28574696 1 0.097554 0 0.116813 0.120207 0 0.978303 0
51
+ H H17 1 0.05192744 0.13680295 0.63693961 1 0.024244 0 0.088792 0.118225 0 0.993783 0
52
+ H H18 1 0.14582408 0.17498245 0.69312433 1 0.014541 0 0.081101 0.103858 0 1.007036 0
53
+ H H19 1 0.14841067 0.07167388 0.64156091 1 0.041205 0 0.083728 0.113218 0 1.026391 0
54
+ H H20 1 0.02201845 0.94897490 0.70682659 1 0.008398 0 0.079718 0.065767 0 1.016354 0
55
+ H H21 1 0.92963549 0.91318896 0.65101009 1 0.031117 0 0.086781 0.075663 0 0.990386 0
56
+ H H22 1 0.86514791 0.06680157 0.68796455 1 0.037694 0 0.096495 0.098116 0 0.983992 0
57
+ H H23 1 0.95269490 0.09510056 0.74476536 1 0.036238 0 0.09538 0.095601 0 0.97409 0
58
+ H H24 1 0.29864233 0.60714230 0.44607533 1 0.577592 0 0.297458 0.388471 0 0.914579 0
59
+ H H25 1 0.03744501 0.04538169 0.00550786 1 0.560746 0 0.296943 0.387598 0 0.915653 0
60
+ C C26 1 0.61445532 0.89584159 0.41767244 1 1.664502 0 0.276284 0.694175 0 4.186242 0
61
+ C C27 1 0.57239591 0.26974232 0.22261750 1 0.036705 0 -0.067632 -0.108774 0 3.933846 0
62
+ C C28 1 0.56444984 0.25399540 0.27256762 1 -0.040841 0 -0.067053 -0.106457 0 3.932305 0
63
+ C C29 1 0.66996800 0.32022998 0.30686842 1 0.100994 0 0.010016 0.120917 0 4.09739 0
64
+ C C30 1 0.68615132 0.35219932 0.20545369 1 0.054996 0 0.01196 0.122502 0 4.095698 0
65
+ C C31 1 0.69504134 0.37063857 0.15473556 1 -0.446189 0 0.004597 0.012123 0 4.032713 0
66
+ C C32 1 0.66094528 0.30105385 0.35748972 1 -0.406706 0 0.006827 0.015922 0 4.030059 0
67
+ C C33 1 0.70451081 0.38954238 0.11140145 1 0.210504 0 -0.031792 -0.19947 0 3.924128 0
68
+ C C34 1 0.10085665 0.77496972 0.13622597 1 0.191124 0 0.009187 -0.121918 0 3.812126 0
69
+ C C35 1 0.12864145 0.79249556 0.18134130 1 -0.354793 0 -0.004332 0.027398 0 4.250829 0
70
+ C C36 1 0.15603182 0.81275303 0.23088594 1 -0.088146 0 0.002413 8.3e-05 0 4.191483 0
71
+ C C37 1 0.62448226 0.22961107 0.44633563 1 1.609051 0 0.287767 0.72622 0 4.142239 0
72
+ C C38 1 0.17839421 0.83289475 0.27677856 1 0.180827 0 5.7e-05 -0.006103 0 4.19289 0
73
+ C C39 1 0.20540551 0.85582045 0.32643372 1 -0.285458 0 -0.004957 0.030048 0 4.255215 0
74
+ C C40 1 0.23223733 0.87780116 0.37179366 1 0.169526 0 0.00342 -0.130778 0 3.818295 0
75
+ C C41 1 0.66835459 0.77362215 0.13109007 1 0.142041 0 0.007548 -0.127755 0 3.811773 0
76
+ C C42 1 0.65934118 0.79310221 0.17619088 1 -0.337955 0 0.001329 0.037216 0 4.239303 0
77
+ C C43 1 0.65242341 0.81396831 0.22568933 1 -0.10908 0 0.006329 0.002351 0 4.181652 0
78
+ C C44 1 0.64939407 0.83276359 0.27153663 1 0.293435 0 0.003634 0.000231 0 4.184301 0
79
+ C C45 1 0.64430274 0.85305010 0.32120550 1 -0.129066 0 -0.00304 0.032826 0 4.24923 0
80
+ C C46 1 0.63799490 0.87183804 0.36656995 1 -0.023111 0 0.003823 -0.131411 0 3.820811 0
81
+ C C47 1 0.69254931 0.36875660 0.87441671 1 -0.277009 0 0.009411 -0.125453 0 3.799415 0
82
+ C C48 1 0.28424244 0.90344924 0.42236857 1 1.692201 0 0.277807 0.694041 0 4.185659 0
83
+ C C49 1 0.68159540 0.34547055 0.82844161 1 0.230468 0 0.00228 0.037089 0 4.23222 0
84
+ C C50 1 0.67101324 0.32327369 0.77816685 1 0.068299 0 0.00559 0.000898 0 4.172422 0
85
+ C C51 1 0.66273781 0.30626378 0.73187752 1 -0.140751 0 0.00595 0.001566 0 4.172329 0
86
+ C C52 1 0.65235778 0.28517145 0.68159274 1 0.038002 0 0.000464 0.033781 0 4.235118 0
87
+ C C53 1 0.64181985 0.26387613 0.63559732 1 -0.054706 0 0.009134 -0.124478 0 3.801002 0
88
+ C C54 1 0.23602006 0.88821557 0.61071660 1 0.291707 0 -0.027857 -0.188603 0 3.920696 0
89
+ C C55 1 0.07661243 0.74743432 0.71403211 1 -0.026311 0 -0.072197 -0.116805 0 3.956543 0
90
+ C C56 1 0.05436838 0.72776354 0.76313432 1 0.010552 0 -0.074575 -0.115812 0 3.954768 0
91
+ C C57 1 0.24327649 0.92279921 0.79268777 1 -0.041697 0 -0.074651 -0.116986 0 3.95361 0
92
+ C C58 1 0.26552783 0.94244464 0.74357474 1 0.005695 0 -0.074265 -0.115125 0 3.954219 0
93
+ C C59 1 0.63442528 0.89501024 0.55811640 1 1.658197 0 0.279695 0.706519 0 4.16892 0
94
+ C C60 1 0.18298245 0.85461994 0.70350773 1 0.055171 0 0.007259 0.122643 0 4.111055 0
95
+ C C61 1 0.13787518 0.81466100 0.80319767 1 0.099078 0 0.004867 0.121754 0 4.114106 0
96
+ C C62 1 0.11565651 0.79385733 0.85323884 1 -0.423059 0 -0.00989 -0.011566 0 4.065236 0
97
+ C C63 1 0.20922813 0.87284937 0.65348261 1 -0.552969 0 -0.003558 -0.004423 0 4.049877 0
98
+ C C64 1 0.09564732 0.77557583 0.89628060 1 0.182878 0 -0.033961 -0.192322 0 3.933458 0
99
+ C C65 1 0.66957891 0.86854542 0.60334917 1 0.10848 0 -0.032238 -0.197073 0 3.930215 0
100
+ C C66 1 0.79273720 0.91391580 0.72906666 1 0.033543 0 0.010258 0.102216 0 3.927695 0
101
+ C C67 1 0.79123531 0.89260310 0.77837631 1 -0.050732 0 -0.074584 -0.175587 0 3.899924 0
102
+ C C68 1 0.59104710 0.70281905 0.75994133 1 -0.006122 0 -0.078241 -0.127747 0 3.970227 0
103
+ C C69 1 0.59104603 0.72214049 0.71068495 1 0.023834 0 -0.071975 -0.104784 0 3.964181 0
104
+ C C70 1 0.61790788 0.21638570 0.58275001 1 1.675477 0 0.284392 0.700308 0 4.175296 0
105
+ C C71 1 0.69018854 0.82750492 0.69488736 1 0.055018 0 0.005658 0.063403 0 4.070812 0
106
+ C C72 1 0.69106910 0.78902044 0.79459856 1 0.077835 0 0.004146 0.131036 0 4.128598 0
107
+ C C73 1 0.69183175 0.77321247 0.84538366 1 -0.480031 0 -0.013602 -0.01747 0 4.073861 0
108
+ C C74 1 0.68224221 0.84912408 0.64539958 1 -0.385093 0 -0.006277 -0.000189 0 4.083671 0
109
+ C C75 1 0.69555652 0.76217581 0.88940032 1 0.206654 0 -0.038633 -0.198964 0 3.948852 0
110
+ C C76 1 0.04814389 0.75486831 0.08619725 1 1.668897 0 0.280273 0.68844 0 4.187287 0
111
+ C C77 1 0.72780742 0.43498880 0.06446351 1 1.639464 0 0.285846 0.726515 0 4.142204 0
112
+ C C78 1 0.69910723 0.74906419 0.08134186 1 1.715181 0 0.283343 0.690036 0 4.185891 0
113
+ C C79 1 0.05104890 0.75139097 0.94472099 1 1.639097 0 0.278829 0.715717 0 4.158239 0
114
+ C C80 1 0.71708185 0.42240086 0.92661979 1 1.666276 0 0.28724 0.701135 0 4.173414 0
115
+ C C81 1 0.28854737 0.90675783 0.56329458 1 1.666233 0 0.282015 0.708534 0 4.166069 0
116
+ C C82 1 0.71880378 0.74773350 0.93933496 1 1.670056 0 0.27588 0.715323 0 4.156876 0
117
+ C C83 1 0.65056551 0.28062308 0.40063354 1 0.201812 0 -0.032331 -0.202383 0 3.923496 0
118
+ C C84 1 0.78367441 0.40281091 0.28972595 1 0.001575 0 -0.06777 -0.109394 0 3.935802 0
119
+ C C85 1 0.79162285 0.41849691 0.23976908 1 -0.024597 0 -0.067259 -0.104547 0 3.931076 0
120
+ C C86 1 0.89964194 0.02412363 0.71197854 1 -0.024593 0 -0.158746 -0.204885 0 3.971838 0
121
+ C C87 1 0.98465822 0.98826039 0.68238746 1 0.010444 0 -0.166304 -0.087752 0 3.960004 0
122
+ C C88 1 0.08862128 0.09905382 0.66239824 1 -0.069435 0 -0.246647 -0.353172 0 3.97486 0
123
+ O O89 1 0.30178871 0.82096848 0.43673101 1 -1.206277 0 -0.204594 -0.554387 0 2.296404 0
124
+ O O90 1 0.69501432 0.19002936 0.56229800 1 -1.229559 0 -0.217957 -0.570081 0 2.249383 0
125
+ O O91 1 0.51836209 0.19889522 0.56162001 1 -1.232519 0 -0.219419 -0.57322 0 2.24719 0
126
+ O O92 1 0.30726566 0.00581640 0.54593295 1 -1.25258 0 -0.242059 -0.608826 0 2.23291 0
127
+ O O93 1 0.50221433 0.99167931 0.49745268 1 -1.61097 0 -0.390873 -1.275685 0 2.296247 0
128
+ O O94 1 0.80100990 0.82986908 0.06880899 1 -1.208627 0 -0.190725 -0.520253 0 2.285233 0
129
+ O O95 1 0.01244173 0.82915305 0.07744750 1 -1.191145 0 -0.192439 -0.521717 0 2.288755 0
130
+ O O96 1 0.03799196 0.66092198 0.05555093 1 -1.249347 0 -0.238052 -0.599917 0 2.236898 0
131
+ O O97 1 0.83164039 0.46071422 0.04751578 1 -1.24197 0 -0.227623 -0.591981 0 2.242314 0
132
+ O O98 1 0.64691756 0.45244603 0.04396234 1 -1.234065 0 -0.226438 -0.590615 0 2.245296 0
133
+ O O99 1 0.62168695 0.64337708 0.05467887 1 -1.254198 0 -0.2357 -0.594442 0 2.231148 0
134
+ O O100 1 0.51307826 0.81674645 0.43149839 1 -1.205791 0 -0.205391 -0.553866 0 2.293918 0
135
+ O O101 1 0.82134419 0.82913730 0.96214863 1 -1.223351 0 -0.210922 -0.567028 0 2.29837 0
136
+ O O102 1 0.03742988 0.83399995 0.97160206 1 -1.220407 0 -0.209698 -0.566083 0 2.286084 0
137
+ O O103 1 0.02311479 0.64332410 0.95581370 1 -1.248185 0 -0.241658 -0.602822 0 2.224035 0
138
+ O O104 1 0.81808710 0.44613479 0.94849579 1 -1.230556 0 -0.216723 -0.568161 0 2.249607 0
139
+ O O105 1 0.63803237 0.44798809 0.94580727 1 -1.227831 0 -0.218845 -0.571303 0 2.245176 0
140
+ O O106 1 0.63548594 0.65059889 0.95634309 1 -1.264279 0 -0.246241 -0.612893 0 2.228817 0
141
+ O O107 1 0.83478967 0.66048346 0.00831374 1 -1.608337 0 -0.391365 -1.275955 0 2.297915 0
142
+ O O108 1 0.69724161 0.99851613 0.44420350 1 -1.255762 0 -0.23663 -0.595508 0 2.240576 0
143
+ O O109 1 0.70228715 0.20527744 0.46528377 1 -1.244565 0 -0.225668 -0.587649 0 2.23778 0
144
+ O O110 1 0.52170574 0.20556894 0.46376745 1 -1.242694 0 -0.224613 -0.587929 0 2.246266 0
145
+ O O111 1 0.31294809 0.01068937 0.44776034 1 -1.248187 0 -0.235437 -0.590938 0 2.232028 0
146
+ O O112 1 0.31616850 0.82733537 0.54353664 1 -1.20899 0 -0.196759 -0.53066 0 2.284967 0
147
+ O O113 1 0.52696584 0.81983287 0.53829009 1 -1.222337 0 -0.199016 -0.53818 0 2.293038 0
148
+ O O114 1 0.71387296 0.99647898 0.54223905 1 -1.255002 0 -0.244326 -0.609952 0 2.22433 0
149
+ O O115 1 0.32738355 0.64960822 0.48012796 1 -1.352995 0 -0.572094 -0.987247 0 1.790327 0
150
+ O O116 1 0.00015007 0.00266038 0.03335157 1 -1.334907 0 -0.569791 -0.984928 0 1.789931 0
qmof_database/relaxed_structures/qmof-16f3c20.cif ADDED
@@ -0,0 +1,121 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Al4H20C41Br2O21
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.70373680
5
+ _cell_length_b 19.65973217
6
+ _cell_length_c 21.22755702
7
+ _cell_angle_alpha 86.78788615
8
+ _cell_angle_beta 88.21326056
9
+ _cell_angle_gamma 88.95419007
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Al4H20C41Br2O21
12
+ _chemical_formula_sum 'Al4 H20 C41 Br2 O21'
13
+ _cell_volume 2791.52242136
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 0.87377935 0.51046887 0.50752806 1 2.491792 0 0.408806 1.646898 0 2.576112 0
35
+ Al Al1 1 0.37257813 0.51019383 0.50851575 1 2.50385 0 0.408385 1.649798 0 2.573188 0
36
+ Al Al2 1 0.34676512 0.98195715 0.98415459 1 2.50546 0 0.408185 1.647936 0 2.576636 0
37
+ Al Al3 1 0.84784151 0.98204520 0.98377766 1 2.501439 0 0.408292 1.648532 0 2.573158 0
38
+ H H4 1 0.01500861 0.28284948 0.13956999 1 0.027672 0 0.097287 0.106854 0 0.971456 0
39
+ H H5 1 0.07673344 0.36135362 0.21456481 1 0.033547 0 0.104476 0.041308 0 0.982551 0
40
+ H H6 1 0.43155346 0.25363524 0.29954160 1 0.100357 0 0.092626 0.110927 0 1.026136 0
41
+ H H7 1 0.39824927 0.32150907 0.24348793 1 0.071382 0 0.100594 0.111306 0 0.998951 0
42
+ H H8 1 0.37079642 0.24632832 0.16356711 1 0.089646 0 0.105548 0.089759 0 0.957285 0
43
+ H H9 1 0.16071902 0.20103901 0.35533852 1 0.066359 0 0.107041 0.094273 0 0.955016 0
44
+ H H10 1 0.87214108 0.15425251 0.26535324 1 0.096656 0 0.083693 0.104049 0 1.052155 0
45
+ H H11 1 0.81773654 0.24695762 0.18774029 1 0.071335 0 0.097491 0.114842 0 1.009107 0
46
+ H H12 1 0.11384963 0.12077647 0.28186351 1 0.070698 0 0.096737 0.114188 0 0.98072 0
47
+ H H13 1 0.58526932 0.41202218 0.23972636 1 0.009838 0 0.099677 0.064877 0 0.982591 0
48
+ H H14 1 0.78181999 0.41316417 0.18135578 1 0.042215 0 0.089333 0.043999 0 0.983093 0
49
+ H H15 1 0.80797091 0.45926058 0.31684721 1 0.050782 0 0.096607 0.10387 0 0.970216 0
50
+ H H16 1 0.01014653 0.45920802 0.26179777 1 -0.028796 0 0.084969 0.074338 0 0.997685 0
51
+ H H17 1 0.82199363 0.54124314 0.18781575 1 -0.011989 0 0.081751 0.104076 0 1.009018 0
52
+ H H18 1 0.85450002 0.57560542 0.26238187 1 0.050402 0 0.087842 0.121139 0 1.00863 0
53
+ H H19 1 0.62023142 0.54296918 0.24397211 1 0.046995 0 0.083289 0.108195 0 1.006878 0
54
+ H H20 1 0.62853981 0.42171456 0.50371408 1 0.61936 0 0.364221 0.447116 0 0.827809 0
55
+ H H21 1 0.11711117 0.59756886 0.52139954 1 0.631315 0 0.36181 0.443758 0 0.833473 0
56
+ H H22 1 0.59196174 0.06927521 0.99420392 1 0.64531 0 0.36174 0.443029 0 0.834205 0
57
+ H H23 1 0.10303985 0.89401948 0.97324118 1 0.605122 0 0.362131 0.444025 0 0.832605 0
58
+ C C24 1 0.62545346 0.59451249 0.42056880 1 1.688883 0 0.275915 0.696875 0 4.18674 0
59
+ C C25 1 0.61169633 0.59052200 0.59064446 1 1.686778 0 0.279508 0.705569 0 4.172523 0
60
+ C C26 1 0.11872650 0.42404456 0.59409396 1 1.703193 0 0.275817 0.700154 0 4.183621 0
61
+ C C27 1 0.13650965 0.42947918 0.42654189 1 1.653874 0 0.282197 0.731656 0 4.136693 0
62
+ C C28 1 0.99291504 0.31771394 0.23610935 1 0.493652 0 0.01254 0.150677 0 3.79905 0
63
+ C C29 1 0.33310096 0.27342885 0.26226068 1 -0.057338 0 -0.156487 -0.239116 0 3.835851 0
64
+ C C30 1 0.32033116 0.22339574 0.20940642 1 -0.025833 0 -0.060027 0.028628 0 3.673824 0
65
+ C C31 1 0.08046787 0.10979317 0.11512071 1 0.221812 0 -0.046858 -0.21707 0 3.962055 0
66
+ C C32 1 0.12184624 0.28858655 0.29169997 1 0.138032 0 -0.00169 0.083769 0 3.873959 0
67
+ C C33 1 0.97408775 0.26270562 0.18747839 1 -0.025614 0 -0.157619 -0.265391 0 3.820751 0
68
+ C C34 1 0.10421689 0.19868511 0.20472930 1 0.130132 0 -0.002813 0.150877 0 3.903975 0
69
+ C C35 1 0.02876442 0.16765256 0.26968886 1 -0.036626 0 -0.164657 -0.239518 0 3.833584 0
70
+ C C36 1 0.05035817 0.21894293 0.32094773 1 -0.007504 0 -0.058058 0.04845 0 3.654145 0
71
+ C C37 1 0.08892310 0.14985861 0.15642800 1 -0.483787 0 -0.019228 -0.014991 0 4.027869 0
72
+ C C38 1 0.13538626 0.33801892 0.33941042 1 -0.434353 0 -0.013034 -0.002027 0 4.028328 0
73
+ C C39 1 0.14258837 0.38023947 0.37882486 1 0.207455 0 -0.041455 -0.214223 0 3.955309 0
74
+ C C40 1 0.10415833 0.12152563 0.84848561 1 0.268755 0 0.002009 -0.131413 0 3.822612 0
75
+ C C41 1 0.10627791 0.16930750 0.80876702 1 -0.397872 0 -0.007058 0.027493 0 4.254245 0
76
+ C C42 1 0.10813548 0.22190374 0.76572113 1 0.167054 0 0.002735 1.6e-05 0 4.185057 0
77
+ C C43 1 0.11006371 0.27067117 0.72652131 1 -0.120215 0 0.002106 -0.00145 0 4.186277 0
78
+ C C44 1 0.11260363 0.32323274 0.68345145 1 -0.264985 0 -0.005254 0.030506 0 4.252276 0
79
+ C C45 1 0.11528401 0.37092069 0.64363971 1 0.170216 0 0.001744 -0.132605 0 3.820396 0
80
+ C C46 1 0.62395964 0.64264290 0.36681138 1 0.087536 0 0.004259 -0.132686 0 3.822462 0
81
+ C C47 1 0.61766429 0.68330819 0.32091014 1 -0.161049 0 -0.0046 0.027308 0 4.257732 0
82
+ C C48 1 0.61126856 0.72711639 0.27023924 1 0.078737 0 0.000825 -0.00509 0 4.185569 0
83
+ C C49 1 0.60523266 0.76733451 0.22353381 1 -0.124939 0 0.00417 0.002905 0 4.184959 0
84
+ C C50 1 0.59893542 0.81120110 0.17289179 1 -0.153084 0 -0.007763 0.024101 0 4.254738 0
85
+ C C51 1 0.59373576 0.85141122 0.12663614 1 0.063849 0 0.00426 -0.127239 0 3.816043 0
86
+ C C52 1 0.60738424 0.63780989 0.64011363 1 0.250494 0 0.001446 -0.136922 0 3.81773 0
87
+ C C53 1 0.60836616 0.67942310 0.68103864 1 -0.312138 0 -0.004317 0.032426 0 4.246289 0
88
+ C C54 1 0.60996767 0.72520516 0.72555016 1 0.01092 0 0.005023 0.001746 0 4.179995 0
89
+ C C55 1 0.61206078 0.76750659 0.76632728 1 -0.056036 0 0.004199 0.001162 0 4.180935 0
90
+ C C56 1 0.61307965 0.81317926 0.81095663 1 -0.181515 0 -0.004004 0.031999 0 4.25063 0
91
+ C C57 1 0.61381566 0.85464751 0.85202492 1 0.117776 0 0.002584 -0.135589 0 3.820895 0
92
+ C C58 1 0.60935922 0.90208930 0.90137278 1 1.68525 0 0.280329 0.706909 0 4.169979 0
93
+ C C59 1 0.59347520 0.89826388 0.07188870 1 1.687318 0 0.276951 0.699713 0 4.180505 0
94
+ C C60 1 0.08428381 0.06216355 0.06604289 1 1.659065 0 0.280682 0.735341 0 4.135722 0
95
+ C C61 1 0.10198153 0.06825776 0.89793931 1 1.668135 0 0.275291 0.697621 0 4.186838 0
96
+ C C62 1 0.74849890 0.40822864 0.23283412 1 0.441554 0 -0.07107 0.034661 0 3.937142 0
97
+ C C63 1 0.84665431 0.46493779 0.26611793 1 0.02045 0 -0.173276 -0.140125 0 3.980544 0
98
+ C C64 1 0.78251508 0.53498312 0.23847988 1 -0.085312 0 -0.247169 -0.354085 0 3.986334 0
99
+ Br Br65 1 0.50485662 0.14433055 0.22201196 1 -0.139564 0 0.015926 -0.100568 0 1.384142 0
100
+ Br Br66 1 0.80438311 0.22472798 0.37456056 1 -0.134463 0 -0.026282 -0.130324 0 1.284828 0
101
+ O O67 1 0.44381998 0.57230532 0.57143233 1 -1.225022 0 -0.222591 -0.575082 0 2.277594 0
102
+ O O68 1 0.79565498 0.57622937 0.44114921 1 -1.217356 0 -0.224741 -0.572665 0 2.278219 0
103
+ O O69 1 0.96350958 0.44959240 0.44495413 1 -1.237581 0 -0.225336 -0.587089 0 2.28613 0
104
+ O O70 1 0.78421630 0.57240999 0.57035073 1 -1.219173 0 -0.222143 -0.575512 0 2.285213 0
105
+ O O71 1 0.94975050 0.44401655 0.57362276 1 -1.221149 0 -0.225009 -0.576781 0 2.285289 0
106
+ O O72 1 0.45477975 0.57573293 0.44222213 1 -1.221502 0 -0.223519 -0.573764 0 2.291199 0
107
+ O O73 1 0.62541699 0.47035234 0.50903924 1 -1.417361 0 -0.446105 -1.002111 0 2.194802 0
108
+ O O74 1 0.29051223 0.44453268 0.57499938 1 -1.229095 0 -0.225752 -0.578235 0 2.283145 0
109
+ O O75 1 0.30283272 0.44815166 0.44662223 1 -1.24752 0 -0.228383 -0.588098 0 2.282345 0
110
+ O O76 1 0.12103961 0.55125532 0.50795121 1 -1.430926 0 -0.446393 -0.998726 0 2.188666 0
111
+ O O77 1 0.76459683 0.91580138 0.04957866 1 -1.21674 0 -0.22497 -0.575652 0 2.283455 0
112
+ O O78 1 0.43681473 0.92003291 0.92175405 1 -1.231044 0 -0.221818 -0.575249 0 2.284484 0
113
+ O O79 1 0.27148841 0.04777570 0.91750981 1 -1.232221 0 -0.224384 -0.57381 0 2.285536 0
114
+ O O80 1 0.42357552 0.91647169 0.05106225 1 -1.225108 0 -0.225031 -0.574249 0 2.279648 0
115
+ O O81 1 0.25678165 0.04365601 0.04581809 1 -1.232556 0 -0.227094 -0.588771 0 2.284884 0
116
+ O O82 1 0.77703572 0.92065847 0.92035873 1 -1.22902 0 -0.222181 -0.574101 0 2.279152 0
117
+ O O83 1 0.59531200 0.02207658 0.98325067 1 -1.443505 0 -0.445064 -0.997629 0 2.194782 0
118
+ O O84 1 0.91716055 0.04337917 0.04660383 1 -1.233742 0 -0.228416 -0.589166 0 2.278193 0
119
+ O O85 1 0.93054141 0.04827891 0.91789021 1 -1.229268 0 -0.225739 -0.576486 0 2.284544 0
120
+ O O86 1 0.09934825 0.94120771 0.98419764 1 -1.404606 0 -0.445891 -0.998616 0 2.191671 0
121
+ O O87 1 0.80141098 0.34080613 0.25688450 1 -1.044944 0 -0.229766 -0.257429 0 2.486061 0
qmof_database/relaxed_structures/qmof-17ac010.cif ADDED
@@ -0,0 +1,253 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn4H7C24S4O15F
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 19.66669882
5
+ _cell_length_b 19.71774886
6
+ _cell_length_c 33.36620009
7
+ _cell_angle_alpha 79.02419394
8
+ _cell_angle_beta 79.17456948
9
+ _cell_angle_gamma 63.94334351
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn4H7C24S4O15F
12
+ _chemical_formula_sum 'Zn16 H28 C96 S16 O60 F4'
13
+ _cell_volume 11331.21495573
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 0.05609740 0.40056894 0.47838693 1 1.318571 0 0.668436 0.970551 0 2.340842 0
35
+ Zn Zn1 1 0.98450104 0.48365812 0.56057207 1 1.309426 0 0.672557 0.956727 0 2.380449 0
36
+ Zn Zn2 1 0.05851734 0.56144414 0.48231381 1 1.3209 0 0.673159 0.962781 0 2.380854 0
37
+ Zn Zn3 1 0.90039514 0.55524906 0.47963764 1 1.317807 0 0.673839 0.964195 0 2.379509 0
38
+ Zn Zn4 1 0.69479503 0.34961619 0.27113017 1 1.318453 0 0.669483 0.966577 0 2.361855 0
39
+ Zn Zn5 1 0.68931037 0.19027712 0.26644779 1 1.313188 0 0.669771 0.966597 0 2.35792 0
40
+ Zn Zn6 1 0.76944278 0.26615052 0.18997114 1 1.323095 0 0.67473 0.965408 0 2.375438 0
41
+ Zn Zn7 1 0.84842261 0.19505298 0.27256685 1 1.317597 0 0.672562 0.959063 0 2.37812 0
42
+ Zn Zn8 1 0.26656901 0.76687018 0.68968771 1 1.31217 0 0.67093 0.961868 0 2.374288 0
43
+ Zn Zn9 1 0.34877266 0.69594721 0.77198054 1 1.313678 0 0.671734 0.963047 0 2.36837 0
44
+ Zn Zn10 1 0.19263002 0.84773856 0.77164122 1 1.320203 0 0.671643 0.968217 0 2.373451 0
45
+ Zn Zn11 1 0.19109108 0.68765028 0.76693672 1 1.315958 0 0.672799 0.963653 0 2.369655 0
46
+ Zn Zn12 1 0.56059798 0.05992228 0.98325311 1 1.316105 0 0.671338 0.964482 0 2.370286 0
47
+ Zn Zn13 1 0.40110229 0.05516315 0.97814484 1 1.313942 0 0.6721 0.962763 0 2.370282 0
48
+ Zn Zn14 1 0.55469630 0.90164926 0.97817897 1 1.317035 0 0.670611 0.965329 0 2.374316 0
49
+ Zn Zn15 1 0.48385090 0.98301057 0.06038077 1 1.315472 0 0.672108 0.966662 0 2.365312 0
50
+ H H16 1 0.95395041 0.24899785 0.35148015 1 0.103814 0 0.109837 0.118404 0 0.99297 0
51
+ H H17 1 0.74679890 0.45520301 0.35085355 1 0.100334 0 0.117959 0.146746 0 0.979894 0
52
+ H H18 1 0.00043190 0.29852120 0.39955658 1 0.075874 0 0.1127 0.12058 0 0.986126 0
53
+ H H19 1 0.09739219 0.59707779 0.70005258 1 0.111274 0 0.109842 0.118587 0 0.992752 0
54
+ H H20 1 0.20157207 0.70143058 0.59719955 1 0.142966 0 0.117535 0.146365 0 0.981555 0
55
+ H H21 1 0.05031066 0.55049090 0.65072343 1 0.089856 0 0.113084 0.121227 0 0.986116 0
56
+ H H22 1 0.46270869 0.24064562 0.34123873 1 0.104606 0 0.121201 0.146334 0 0.967886 0
57
+ H H23 1 0.47983749 0.70236183 0.60128348 1 0.103352 0 0.122563 0.147932 0 0.966642 0
58
+ H H24 1 0.20229502 0.98006633 0.60145426 1 0.103945 0 0.122412 0.147805 0 0.966719 0
59
+ H H25 1 0.94845567 0.96975312 0.34817571 1 0.114405 0 0.122868 0.148415 0 0.966682 0
60
+ H H26 1 0.54995387 0.05011256 0.15302747 1 0.104167 0 0.110293 0.118971 0 0.991412 0
61
+ H H27 1 0.65279465 0.15290581 0.04871725 1 0.143755 0 0.117721 0.146586 0 0.980179 0
62
+ H H28 1 0.59914146 0.09909495 0.19996666 1 0.119734 0 0.113332 0.121097 0 0.986646 0
63
+ H H29 1 0.54789956 0.76953694 0.14850293 1 0.107336 0 0.122701 0.148167 0 0.965843 0
64
+ H H30 1 0.16240826 0.14138775 0.04073749 1 0.118251 0 0.122651 0.148035 0 0.966266 0
65
+ H H31 1 0.50123210 0.79572358 0.89860116 1 0.101916 0 0.109998 0.118152 0 0.993189 0
66
+ H H32 1 0.29521271 0.00314891 0.89915086 1 0.098713 0 0.118232 0.147212 0 0.979985 0
67
+ H H33 1 0.45066700 0.75038657 0.85048495 1 0.092183 0 0.113302 0.121247 0 0.985421 0
68
+ H H34 1 0.30101415 0.28044989 0.90184441 1 0.106056 0 0.12285 0.147926 0 0.966676 0
69
+ H H35 1 0.78766646 0.00908150 0.90871254 1 0.108162 0 0.122636 0.147856 0 0.96575 0
70
+ H H36 1 0.32569015 0.54235762 0.39846192 1 0.595501 0 0.342619 0.367946 0 0.864936 0
71
+ H H37 1 0.75625792 0.53965436 0.68461770 1 0.614609 0 0.339774 0.36402 0 0.871899 0
72
+ H H38 1 0.04014965 0.25606839 0.68414680 1 0.587226 0 0.34009 0.364929 0 0.869181 0
73
+ H H39 1 0.74280532 0.81560834 0.38801960 1 0.616483 0 0.341716 0.366591 0 0.867554 0
74
+ H H40 1 0.71034825 0.49315421 0.06570678 1 0.621225 0 0.341907 0.366345 0 0.866399 0
75
+ H H41 1 0.14874495 0.07555160 0.22081769 1 0.610444 0 0.342232 0.367621 0 0.866465 0
76
+ H H42 1 0.50715177 0.43389461 0.86202482 1 0.598565 0 0.341093 0.366262 0 0.868316 0
77
+ H H43 1 0.92386570 0.70701013 0.85187873 1 0.594306 0 0.341776 0.366591 0 0.868563 0
78
+ C C44 1 0.06147472 0.31652681 0.56211890 1 1.57186 0 0.212925 0.623051 0 4.219241 0
79
+ C C45 1 0.06916494 0.57017525 0.56893625 1 1.572974 0 0.227643 0.61863 0 4.176121 0
80
+ C C46 1 0.18373620 0.44047082 0.43851768 1 1.584903 0 0.212175 0.621128 0 4.222399 0
81
+ C C47 1 0.93606055 0.68438574 0.43868502 1 1.625403 0 0.212616 0.620182 0 4.226023 0
82
+ C C48 1 0.93112238 0.43034593 0.43119704 1 1.589357 0 0.227491 0.620317 0 4.170348 0
83
+ C C49 1 0.81676652 0.56098041 0.56267448 1 1.570565 0 0.212789 0.620379 0 4.224195 0
84
+ C C50 1 0.56584693 0.31131198 0.31116304 1 1.54032 0 0.216605 0.609658 0 4.218362 0
85
+ C C51 1 0.68137221 0.18052940 0.18083112 1 1.595874 0 0.22923 0.621605 0 4.167239 0
86
+ C C52 1 0.68980835 0.43328571 0.18772776 1 1.586305 0 0.212637 0.620988 0 4.220524 0
87
+ C C53 1 0.93583039 0.18735887 0.18990225 1 1.592232 0 0.21323 0.621983 0 4.223741 0
88
+ C C54 1 0.81882056 0.32008761 0.31955688 1 1.571484 0 0.230413 0.604021 0 4.15969 0
89
+ C C55 1 0.81116901 0.06623841 0.31153716 1 1.532352 0 0.216303 0.607649 0 4.22051 0
90
+ C C56 1 0.43355719 0.68954855 0.68830660 1 1.551443 0 0.216334 0.607027 0 4.223842 0
91
+ C C57 1 0.31837306 0.82002556 0.81908181 1 1.591474 0 0.228281 0.620779 0 4.169959 0
92
+ C C58 1 0.18856590 0.93356324 0.68838279 1 1.554101 0 0.217011 0.606819 0 4.225757 0
93
+ C C59 1 0.06555807 0.80886772 0.81122066 1 1.542103 0 0.212978 0.62223 0 4.217469 0
94
+ C C60 1 0.18119090 0.68023104 0.68055353 1 1.556066 0 0.229731 0.603852 0 4.161713 0
95
+ C C61 1 0.31383581 0.56560894 0.81142852 1 1.599521 0 0.212579 0.621255 0 4.223984 0
96
+ C C62 1 0.43824009 0.18386257 0.93862302 1 1.541686 0 0.218107 0.608903 0 4.218853 0
97
+ C C63 1 0.43055785 0.93051968 0.93054585 1 1.554181 0 0.230457 0.6051 0 4.158524 0
98
+ C C64 1 0.68394870 0.93903228 0.93862950 1 1.540488 0 0.2175 0.609403 0 4.219235 0
99
+ C C65 1 0.56131950 0.81613350 0.06151557 1 1.56981 0 0.217378 0.608482 0 4.221137 0
100
+ C C66 1 0.56953490 0.06941224 0.06943677 1 1.548764 0 0.230939 0.605979 0 4.158593 0
101
+ C C67 1 0.31600275 0.06147931 0.06113874 1 1.521458 0 0.216436 0.608555 0 4.221053 0
102
+ C C68 1 0.90083059 0.40367706 0.40227883 1 -0.047848 0 -0.018025 -0.141699 0 3.936558 0
103
+ C C69 1 0.84761682 0.34875444 0.34814969 1 -0.040375 0 -0.009908 0.000102 0 3.978876 0
104
+ C C70 1 0.82929523 0.44662783 0.38782180 1 0.47793 0 0.112277 0.288892 0 4.027302 0
105
+ C C71 1 0.91930901 0.30453208 0.36191469 1 0.009529 0 -0.086502 -0.113404 0 3.981664 0
106
+ C C72 1 0.80254427 0.42019693 0.36123582 1 0.048728 0 -0.091313 -0.225503 0 3.965649 0
107
+ C C73 1 0.94496152 0.33200907 0.38851858 1 0.060254 0 -0.076229 -0.06771 0 3.976225 0
108
+ C C74 1 0.09891584 0.59929403 0.59683522 1 0.013114 0 -0.018012 -0.141982 0 3.940645 0
109
+ C C75 1 0.15236553 0.65202796 0.65179300 1 -0.0345 0 -0.009904 -0.000482 0 3.983349 0
110
+ C C76 1 0.14195553 0.64210898 0.58266108 1 0.452834 0 0.112619 0.289944 0 4.029764 0
111
+ C C77 1 0.10959772 0.60941411 0.66696198 1 -0.071718 0 -0.08738 -0.114619 0 3.98419 0
112
+ C C78 1 0.16849199 0.66839983 0.60940340 1 0.057338 0 -0.091187 -0.225665 0 3.969257 0
113
+ C C79 1 0.08356640 0.58371340 0.63967481 1 0.025187 0 -0.076 -0.066991 0 3.976061 0
114
+ C C80 1 0.30434609 0.45575352 0.40101431 1 0.578087 0 0.083593 0.273899 0 4.100404 0
115
+ C C81 1 0.44590185 0.29736173 0.34906431 1 0.090366 0 -0.086275 -0.127551 0 3.955357 0
116
+ C C82 1 0.25842222 0.41624064 0.41389188 1 -0.093191 0 -0.038863 -0.237368 0 3.928423 0
117
+ C C83 1 0.49121685 0.33666545 0.33628040 1 -0.169887 0 -0.024119 -0.112523 0 3.972853 0
118
+ C C84 1 0.37783006 0.34040568 0.37266693 1 -0.15503 0 -0.023346 0.007897 0 4.101055 0
119
+ C C85 1 0.37270197 0.41200904 0.37739453 1 -0.186999 0 -0.038942 -0.156352 0 4.112221 0
120
+ C C86 1 0.72653779 0.57545159 0.63048631 1 0.574019 0 0.082421 0.271527 0 4.106135 0
121
+ C C87 1 0.52444966 0.67341162 0.62141380 1 0.033117 0 -0.084716 -0.126467 0 3.954769 0
122
+ C C88 1 0.74265871 0.58516346 0.58776904 1 -0.143469 0 -0.038246 -0.236439 0 3.935116 0
123
+ C C89 1 0.50861573 0.66387722 0.66375208 1 -0.074327 0 -0.024505 -0.11087 0 3.974349 0
124
+ C C90 1 0.60372632 0.64129606 0.60912086 1 -0.172237 0 -0.022627 0.008139 0 4.102467 0
125
+ C C91 1 0.64679284 0.60777075 0.64257459 1 -0.130904 0 -0.040394 -0.157804 0 4.12049 0
126
+ C C92 1 0.07578643 0.22631198 0.63008700 1 0.608725 0 0.082855 0.273024 0 4.099327 0
127
+ C C93 1 0.17345142 0.02456363 0.62148557 1 0.031993 0 -0.085691 -0.128259 0 3.955299 0
128
+ C C94 1 0.08555396 0.24243861 0.58732612 1 -0.139318 0 -0.039052 -0.238355 0 3.930222 0
129
+ C C95 1 0.16369298 0.00867968 0.66383502 1 -0.073809 0 -0.023497 -0.109429 0 3.972053 0
130
+ C C96 1 0.14149610 0.10369254 0.60904815 1 -0.176812 0 -0.022533 0.009772 0 4.101667 0
131
+ C C97 1 0.10796111 0.14668526 0.64237493 1 -0.139451 0 -0.039707 -0.157897 0 4.116088 0
132
+ C C98 1 0.84176208 0.80084568 0.39716023 1 0.54104 0 0.083756 0.273632 0 4.104312 0
133
+ C C99 1 0.90392764 0.94957211 0.35260098 1 0.073974 0 -0.085528 -0.12828 0 3.953565 0
134
+ C C100 1 0.91073561 0.75855413 0.41364482 1 -0.131216 0 -0.038588 -0.237628 0 3.932798 0
135
+ C C101 1 0.83550308 0.99137966 0.33632618 1 -0.144015 0 -0.02407 -0.110445 0 3.973435 0
136
+ C C102 1 0.90659969 0.88004890 0.37470929 1 -0.178671 0 -0.022723 0.009122 0 4.100649 0
137
+ C C103 1 0.83973831 0.87041006 0.37483150 1 -0.126719 0 -0.039556 -0.156684 0 4.11681 0
138
+ C C104 1 0.65319216 0.15297294 0.15131886 1 -0.013337 0 -0.017981 -0.142011 0 3.939059 0
139
+ C C105 1 0.59817380 0.09827250 0.09799913 1 0.025388 0 -0.009366 -0.000811 0 3.982362 0
140
+ C C106 1 0.66726539 0.16725168 0.10831152 1 0.451252 0 0.112227 0.288135 0 4.028039 0
141
+ C C107 1 0.58300461 0.08314394 0.14074370 1 -0.021293 0 -0.085916 -0.111889 0 3.981473 0
142
+ C C108 1 0.64053379 0.14063185 0.08180314 1 0.015597 0 -0.09011 -0.223856 0 3.96382 0
143
+ C C109 1 0.61028245 0.11028776 0.16670403 1 -0.047201 0 -0.075801 -0.067018 0 3.976187 0
144
+ C C110 1 0.67463529 0.52337288 0.11970573 1 0.634007 0 0.084039 0.273309 0 4.10286 0
145
+ C C111 1 0.57671704 0.72510350 0.12842497 1 0.034998 0 -0.084663 -0.127268 0 3.952915 0
146
+ C C112 1 0.66491783 0.50726396 0.16247664 1 -0.149761 0 -0.038415 -0.237492 0 3.930875 0
147
+ C C113 1 0.58640416 0.74107136 0.08608007 1 -0.078143 0 -0.0239 -0.11067 0 3.972833 0
148
+ C C114 1 0.60864301 0.64595548 0.14079693 1 -0.17553 0 -0.021853 0.010647 0 4.099245 0
149
+ C C115 1 0.64222473 0.60301371 0.10744123 1 -0.176354 0 -0.03918 -0.156801 0 4.113015 0
150
+ C C116 1 0.08265374 0.12315960 0.17870848 1 0.594358 0 0.083872 0.273181 0 4.103502 0
151
+ C C117 1 0.17026860 0.12471366 0.07311746 1 0.085027 0 -0.084771 -0.126615 0 3.95205 0
152
+ C C118 1 0.01051493 0.16223528 0.16538926 1 -0.205299 0 -0.038773 -0.237579 0 3.931718 0
153
+ C C119 1 0.24166543 0.08600306 0.08641846 1 -0.167199 0 -0.02408 -0.11228 0 3.974549 0
154
+ C C120 1 0.11213000 0.13842199 0.10659235 1 -0.120434 0 -0.022029 0.009061 0 4.098315 0
155
+ C C121 1 0.14069763 0.10965988 0.14487549 1 -0.195303 0 -0.038853 -0.155313 0 4.11402 0
156
+ C C122 1 0.34556369 0.85015372 0.84777766 1 0.04876 0 -0.018054 -0.142854 0 3.939078 0
157
+ C C123 1 0.40159390 0.90213172 0.90191226 1 -0.042001 0 -0.008538 0.000555 0 3.980527 0
158
+ C C124 1 0.30298307 0.92144529 0.86216267 1 0.443805 0 0.11281 0.289853 0 4.028471 0
159
+ C C125 1 0.44550859 0.83068173 0.88817680 1 0.014285 0 -0.086441 -0.112865 0 3.981093 0
160
+ C C126 1 0.32996100 0.94760166 0.88877084 1 0.071424 0 -0.090643 -0.224381 0 3.963716 0
161
+ C C127 1 0.41748353 0.80563558 0.86154371 1 -0.040247 0 -0.07578 -0.066611 0 3.972739 0
162
+ C C128 1 0.40811657 0.44897444 0.85287570 1 0.53173 0 0.083026 0.273377 0 4.103501 0
163
+ C C129 1 0.34562368 0.30050887 0.89744911 1 0.148514 0 -0.084732 -0.126205 0 3.954157 0
164
+ C C130 1 0.33922705 0.49128390 0.83630182 1 -0.12094 0 -0.038581 -0.23752 0 3.933226 0
165
+ C C131 1 0.41396324 0.25865678 0.91377996 1 -0.191603 0 -0.023368 -0.110608 0 3.97392 0
166
+ C C132 1 0.34319952 0.36984624 0.87521197 1 -0.199898 0 -0.022269 0.008809 0 4.100164 0
167
+ C C133 1 0.41011160 0.37937839 0.87513009 1 -0.116237 0 -0.038749 -0.15516 0 4.114937 0
168
+ C C134 1 0.94516962 0.79367020 0.84905783 1 0.613494 0 0.083877 0.274903 0 4.100779 0
169
+ C C135 1 0.80421396 0.95238922 0.90093040 1 0.074832 0 -0.084233 -0.125006 0 3.950417 0
170
+ C C136 1 0.99115511 0.83305293 0.83603766 1 -0.1023 0 -0.038706 -0.238664 0 3.931237 0
171
+ C C137 1 0.75866620 0.91334925 0.91372300 1 -0.169086 0 -0.02433 -0.11319 0 3.97489 0
172
+ C C138 1 0.87217154 0.90908145 0.87735970 1 -0.16611 0 -0.021671 0.009422 0 4.09758 0
173
+ C C139 1 0.87699337 0.83753430 0.87272659 1 -0.146419 0 -0.03941 -0.15751 0 4.114156 0
174
+ S S140 1 0.29890419 0.32645575 0.39723115 1 0.279857 0 0.070049 0.11523 0 2.752795 0
175
+ S S141 1 0.45154534 0.42630976 0.35282938 1 0.237257 0 0.066283 0.110264 0 2.770294 0
176
+ S S142 1 0.66088955 0.63325667 0.56277357 1 0.27673 0 0.076981 0.124561 0 2.752042 0
177
+ S S143 1 0.58983539 0.61572234 0.68906831 1 0.214052 0 0.061887 0.10409 0 2.776628 0
178
+ S S144 1 0.13358285 0.16074386 0.56258803 1 0.266298 0 0.073069 0.11922 0 2.752767 0
179
+ S S145 1 0.11561460 0.08974782 0.68896404 1 0.220572 0 0.065569 0.10887 0 2.769774 0
180
+ S S146 1 0.97226338 0.80370909 0.40185049 1 0.267337 0 0.074596 0.121384 0 2.751232 0
181
+ S S147 1 0.77377162 0.94667941 0.34772215 1 0.23409 0 0.062799 0.105132 0 2.776253 0
182
+ S S148 1 0.61652384 0.58890130 0.18724319 1 0.275243 0 0.075013 0.121642 0 2.751829 0
183
+ S S149 1 0.63445190 0.66006404 0.06089228 1 0.217583 0 0.065422 0.108331 0 2.770227 0
184
+ S S150 1 0.01401268 0.18211621 0.11197532 1 0.310947 0 0.076262 0.123172 0 2.748747 0
185
+ S S151 1 0.23888507 0.06581889 0.13969248 1 0.257615 0 0.066373 0.10978 0 2.773478 0
186
+ S S152 1 0.27769342 0.44614233 0.84797694 1 0.279621 0 0.075046 0.121757 0 2.750914 0
187
+ S S153 1 0.47592996 0.30310315 0.90231340 1 0.239171 0 0.065567 0.108613 0 2.773335 0
188
+ S S154 1 0.95111290 0.92281543 0.85268283 1 0.27681 0 0.075993 0.123343 0 2.749441 0
189
+ S S155 1 0.79798196 0.82361989 0.89731059 1 0.232893 0 0.065809 0.109733 0 2.772072 0
190
+ O O156 1 0.00044418 0.49908928 0.50017454 1 -1.225844 0 -0.570519 -1.030702 0 2.527789 0
191
+ O O157 1 0.07788224 0.31527572 0.52306506 1 -1.17005 0 -0.32581 -0.557044 0 2.322532 0
192
+ O O158 1 0.03191208 0.53120322 0.58652191 1 -1.151232 0 -0.312775 -0.541771 0 2.327454 0
193
+ O O159 1 0.15487988 0.50689161 0.44958244 1 -1.161279 0 -0.311958 -0.521582 0 2.333636 0
194
+ O O160 1 0.02668923 0.37521023 0.58104772 1 -1.153011 0 -0.313119 -0.524224 0 2.334343 0
195
+ O O161 1 0.15413691 0.39212629 0.44662560 1 -1.179195 0 -0.32564 -0.557251 0 2.325006 0
196
+ O O162 1 0.08306739 0.58646100 0.53046947 1 -1.153903 0 -0.310139 -0.537702 0 2.372782 0
197
+ O O163 1 0.00330023 0.65794887 0.44941020 1 -1.167068 0 -0.322948 -0.550114 0 2.331595 0
198
+ O O164 1 0.88842754 0.49472857 0.44337854 1 -1.16412 0 -0.310684 -0.538375 0 2.374458 0
199
+ O O165 1 0.88987619 0.65281183 0.44766399 1 -1.171681 0 -0.312901 -0.524281 0 2.33329 0
200
+ O O166 1 0.99753790 0.38568333 0.44121623 1 -1.172011 0 -0.313942 -0.546364 0 2.31443 0
201
+ O O167 1 0.87592255 0.52626430 0.58146863 1 -1.16422 0 -0.313658 -0.525714 0 2.332818 0
202
+ O O168 1 0.81495439 0.57738625 0.52365547 1 -1.147627 0 -0.322223 -0.548746 0 2.330438 0
203
+ O O169 1 0.74984795 0.25016103 0.25036697 1 -1.231121 0 -0.570061 -1.029898 0 2.525378 0
204
+ O O170 1 0.59681076 0.35827706 0.30297046 1 -1.156332 0 -0.320616 -0.548143 0 2.332539 0
205
+ O O171 1 0.66302527 0.16391857 0.21905511 1 -1.166313 0 -0.314787 -0.546427 0 2.318171 0
206
+ O O172 1 0.72628067 0.37437489 0.16909082 1 -1.166427 0 -0.311912 -0.522461 0 2.33278 0
207
+ O O173 1 0.59277370 0.24511282 0.29983273 1 -1.172512 0 -0.317348 -0.540956 0 2.311163 0
208
+ O O174 1 0.67242094 0.43481808 0.22675278 1 -1.165407 0 -0.325178 -0.555187 0 2.327304 0
209
+ O O175 1 0.72092899 0.21777971 0.16567539 1 -1.149522 0 -0.310287 -0.538412 0 2.37015 0
210
+ O O176 1 0.87818068 0.22290393 0.16950912 1 -1.170891 0 -0.322598 -0.55042 0 2.333053 0
211
+ O O177 1 0.86217733 0.25410548 0.30910918 1 -1.174513 0 -0.311885 -0.54145 0 2.338723 0
212
+ O O178 1 0.93427342 0.17207210 0.22888450 1 -1.153261 0 -0.314192 -0.527365 0 2.332212 0
213
+ O O179 1 0.75344747 0.36390682 0.30803541 1 -1.169908 0 -0.313282 -0.541861 0 2.330062 0
214
+ O O180 1 0.74484076 0.09365627 0.29970985 1 -1.17265 0 -0.3222 -0.551785 0 2.333916 0
215
+ O O181 1 0.85815002 0.09692752 0.30408208 1 -1.154005 0 -0.315122 -0.53515 0 2.314548 0
216
+ O O182 1 0.25008756 0.74940462 0.74993467 1 -1.225601 0 -0.57043 -1.03018 0 2.529223 0
217
+ O O183 1 0.37547895 0.72479643 0.66858733 1 -1.163443 0 -0.316339 -0.538069 0 2.312194 0
218
+ O O184 1 0.36415285 0.75472899 0.80830434 1 -1.172313 0 -0.313035 -0.543344 0 2.323771 0
219
+ O O185 1 0.17162374 0.93322051 0.72737508 1 -1.185027 0 -0.320023 -0.545249 0 2.335448 0
220
+ O O186 1 0.43362624 0.67410218 0.72735423 1 -1.179057 0 -0.320724 -0.547392 0 2.339382 0
221
+ O O187 1 0.22456130 0.87578097 0.66871124 1 -1.162612 0 -0.316934 -0.539383 0 2.315018 0
222
+ O O188 1 0.25262023 0.86129450 0.80788144 1 -1.16273 0 -0.31069 -0.539534 0 2.368447 0
223
+ O O189 1 0.09489352 0.85745241 0.80322118 1 -1.161245 0 -0.324252 -0.552138 0 2.327491 0
224
+ O O190 1 0.16574746 0.66285342 0.71891555 1 -1.172115 0 -0.311115 -0.540532 0 2.338197 0
225
+ O O191 1 0.09462078 0.74267862 0.79983756 1 -1.163196 0 -0.313463 -0.526909 0 2.329418 0
226
+ O O192 1 0.21888571 0.71932816 0.66421992 1 -1.161868 0 -0.31406 -0.543413 0 2.335602 0
227
+ O O193 1 0.35943736 0.59790311 0.80334932 1 -1.170149 0 -0.314459 -0.527254 0 2.332967 0
228
+ O O194 1 0.24718986 0.59150509 0.80001446 1 -1.171054 0 -0.323433 -0.551811 0 2.331001 0
229
+ O O195 1 0.49993389 0.00005284 0.99999703 1 -1.227486 0 -0.570361 -1.028513 0 2.525111 0
230
+ O O196 1 0.50491196 0.15619716 0.95000556 1 -1.17491 0 -0.321762 -0.549166 0 2.336171 0
231
+ O O197 1 0.38711925 0.99608902 0.94159091 1 -1.165876 0 -0.313038 -0.543291 0 2.335552 0
232
+ O O198 1 0.65282036 0.89218353 0.94674777 1 -1.16076 0 -0.321174 -0.548176 0 2.337212 0
233
+ O O199 1 0.39100021 0.15339661 0.94656161 1 -1.158114 0 -0.31668 -0.538615 0 2.312713 0
234
+ O O200 1 0.65694243 0.00529947 0.94986453 1 -1.171137 0 -0.316601 -0.53879 0 2.313177 0
235
+ O O201 1 0.49634107 0.88678836 0.94152622 1 -1.16425 0 -0.312234 -0.542153 0 2.334527 0
236
+ O O202 1 0.57725965 0.81633346 0.02247308 1 -1.186241 0 -0.320977 -0.547603 0 2.336683 0
237
+ O O203 1 0.53131146 0.03092845 0.08588023 1 -1.154534 0 -0.312566 -0.543782 0 2.333815 0
238
+ O O204 1 0.52610036 0.87405929 0.08113796 1 -1.175235 0 -0.317279 -0.539904 0 2.313112 0
239
+ O O205 1 0.58576225 0.08563687 0.03097673 1 -1.174093 0 -0.313369 -0.543117 0 2.33489 0
240
+ O O206 1 0.31545922 0.07783350 0.02223244 1 -1.14022 0 -0.316796 -0.539021 0 2.314659 0
241
+ O O207 1 0.37462290 0.02581558 0.08061665 1 -1.17673 0 -0.321016 -0.549417 0 2.336804 0
242
+ O O208 1 0.28493305 0.52651767 0.41025201 1 -1.087771 0 -0.330706 -0.395457 0 2.272827 0
243
+ O O209 1 0.78092085 0.53970343 0.65642001 1 -1.103712 0 -0.333437 -0.397205 0 2.273204 0
244
+ O O210 1 0.04007572 0.28058163 0.65588432 1 -1.094613 0 -0.332386 -0.397102 0 2.271874 0
245
+ O O211 1 0.78512346 0.77727827 0.40227238 1 -1.102954 0 -0.331167 -0.395471 0 2.273536 0
246
+ O O212 1 0.71051770 0.46898591 0.09404139 1 -1.114257 0 -0.330109 -0.393814 0 2.27349 0
247
+ O O213 1 0.09417109 0.10161572 0.21886061 1 -1.096126 0 -0.331648 -0.39655 0 2.272567 0
248
+ O O214 1 0.46478030 0.47253147 0.84791482 1 -1.08516 0 -0.332179 -0.397921 0 2.273435 0
249
+ O O215 1 0.96447499 0.72290914 0.83982547 1 -1.083327 0 -0.331447 -0.396528 0 2.274318 0
250
+ F F216 1 0.78273433 0.51636189 0.39919158 1 -0.62421 0 -0.099968 -0.136735 0 1.348151 0
251
+ F F217 1 0.15975036 0.65975397 0.54198383 1 -0.628279 0 -0.099804 -0.136717 0 1.346894 0
252
+ F F218 1 0.70778368 0.20799352 0.09059508 1 -0.628654 0 -0.099009 -0.135398 0 1.346207 0
253
+ F F219 1 0.23319986 0.96832793 0.85061927 1 -0.618818 0 -0.099516 -0.136548 0 1.347321 0
qmof_database/relaxed_structures/qmof-18c2abc.cif ADDED
@@ -0,0 +1,109 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_SmH4C12(O4F3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.80748358
5
+ _cell_length_b 8.80722818
6
+ _cell_length_c 11.51169744
7
+ _cell_angle_alpha 105.92891255
8
+ _cell_angle_beta 111.78698168
9
+ _cell_angle_gamma 98.96621986
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural SmH4C12(O4F3)2
12
+ _chemical_formula_sum 'Sm2 H8 C24 O16 F12'
13
+ _cell_volume 763.40345943
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Sm Sm0 1 0.64505853 0.83799906 0.48331322 1 0 2.299753 0 1.558303 0 0 2.213139 0 1.893133 0 0 2.255506 0 1.853871 0 0 1.493072 2.111944 0 2.050396 0
49
+ Sm Sm1 1 0.35494301 0.16200283 0.51669079 1 0 2.299715 0 1.558398 0 0 2.213096 0 1.893245 0 0 2.255462 0 1.853981 0 0 1.493054 2.111904 0 2.050498 0
50
+ H H2 1 0.84113289 0.85444201 0.31073640 1 0 0.461749 0 0.7928 0 0 0.436352 0 0.853704 0 0 0.445734 0 0.839743 0 0 0.32618 0.429388 0 0.863865 0
51
+ H H3 1 0.54326106 0.53061770 0.68922560 1 0 0.462732 0 0.792053 0 0 0.437356 0 0.852343 0 0 0.446731 0 0.838403 0 0 0.326746 0.430351 0 0.86257 0
52
+ H H4 1 0.15887026 0.14556114 0.68926660 1 0 0.46172 0 0.792832 0 0 0.436325 0 0.853737 0 0 0.445706 0 0.839778 0 0 0.326184 0.429361 0 0.863898 0
53
+ H H5 1 0.45674855 0.46939039 0.31077598 1 0 0.462791 0 0.791979 0 0 0.437415 0 0.852264 0 0 0.446789 0 0.838326 0 0 0.326789 0.430411 0 0.862492 0
54
+ H H6 1 0.97731790 0.85206192 0.44164886 1 0 0.440974 0 0.84633 0 0 0.412946 0 0.909999 0 0 0.422748 0 0.895549 0 0 0.309004 0.405665 0 0.9205 0
55
+ H H7 1 0.41036214 0.53597227 0.55812676 1 0 0.440734 0 0.845408 0 0 0.412609 0 0.910208 0 0 0.422438 0 0.895753 0 0 0.308527 0.405318 0 0.920698 0
56
+ H H8 1 0.02268242 0.14794371 0.55835652 1 0 0.44096 0 0.846347 0 0 0.412957 0 0.909989 0 0 0.422761 0 0.895534 0 0 0.308988 0.405676 0 0.920491 0
57
+ H H9 1 0.58964224 0.46402720 0.44187314 1 0 0.44076 0 0.845421 0 0 0.412609 0 0.910225 0 0 0.422437 0 0.895773 0 0 0.308517 0.405318 0 0.920715 0
58
+ C C10 1 0.25372295 0.75387539 0.49994253 1 0 0.775363 0 3.820572 0 0 0.724329 0 4.119304 0 0 0.760372 0 4.10464 0 0 0.250472 0.699183 0 4.125463 0
59
+ C C11 1 0.74626851 0.24611838 0.50004725 1 0 0.775308 0 3.820831 0 0 0.724334 0 4.119467 0 0 0.760377 0 4.104805 0 0 0.250499 0.699186 0 4.125628 0
60
+ C C12 1 0.12229683 0.62252942 0.49996428 1 0 -0.232708 0 3.790758 0 0 -0.233156 0 4.049939 0 0 -0.23896 0 4.06449 0 0 -0.025895 -0.230145 0 4.042342 0
61
+ C C13 1 0.87769099 0.37746440 0.50002624 1 0 -0.232758 0 3.790715 0 0 -0.233196 0 4.049921 0 0 -0.239 0 4.06447 0 0 -0.025886 -0.230179 0 4.042317 0
62
+ C C14 1 0.13132084 0.60965273 0.61978351 1 0 0.208353 0 3.807483 0 0 0.173627 0 4.107659 0 0 0.183407 0 4.115261 0 0 0.095582 0.166561 0 4.103682 0
63
+ C C15 1 0.98964037 0.51163783 0.38014982 1 0 0.205073 0 3.808078 0 0 0.170329 0 4.108351 0 0 0.180107 0 4.115964 0 0 0.09375 0.163298 0 4.104371 0
64
+ C C16 1 0.86866779 0.39034355 0.38020779 1 0 0.20846 0 3.80742 0 0 0.173694 0 4.107616 0 0 0.183474 0 4.115219 0 0 0.095563 0.166623 0 4.103647 0
65
+ C C17 1 0.01035109 0.48835595 0.61983997 1 0 0.205204 0 3.808113 0 0 0.17041 0 4.108436 0 0 0.180189 0 4.116049 0 0 0.093788 0.163379 0 4.104448 0
66
+ C C18 1 0.61669560 0.14112329 0.75729816 1 0 0.74674 0 3.849554 0 0 0.695023 0 4.158499 0 0 0.730816 0 4.144216 0 0 0.229941 0.671047 0 4.159462 0
67
+ C C19 1 0.38331158 0.85888851 0.24270620 1 0 0.746904 0 3.849675 0 0 0.695233 0 4.158531 0 0 0.731039 0 4.144233 0 0 0.230015 0.67125 0 4.159503 0
68
+ C C20 1 0.74738801 0.13975157 0.88658688 1 0 -0.174548 0 3.71334 0 0 -0.174289 0 3.970779 0 0 -0.178044 0 3.984268 0 0 -0.006855 -0.172669 0 3.96361 0
69
+ C C21 1 0.25261597 0.86024656 0.11341607 1 0 -0.174766 0 3.713455 0 0 -0.174506 0 3.970855 0 0 -0.178268 0 3.98434 0 0 -0.006867 -0.172873 0 3.963686 0
70
+ C C22 1 0.70569005 0.03652642 0.94930171 1 0 0.197618 0 3.783122 0 0 0.16023 0 4.086342 0 0 0.168554 0 4.094123 0 0 0.093624 0.154009 0 4.082242 0
71
+ C C23 1 0.08672042 0.75582020 0.05072093 1 0 0.198188 0 3.785226 0 0 0.160626 0 4.088713 0 0 0.168952 0 4.096531 0 0 0.093705 0.154434 0 4.084509 0
72
+ C C24 1 0.29430704 0.96347692 0.05069878 1 0 0.197599 0 3.783072 0 0 0.160239 0 4.086218 0 0 0.168566 0 4.094003 0 0 0.093523 0.15401 0 4.082116 0
73
+ C C25 1 0.91329448 0.24417393 0.94928329 1 0 0.197791 0 3.785458 0 0 0.160259 0 4.088868 0 0 0.168575 0 4.09668 0 0 0.093551 0.154073 0 4.084663 0
74
+ C C26 1 0.82327087 0.03994973 0.07161192 1 0 0.215235 0 3.771238 0 0 0.178437 0 4.07787 0 0 0.189352 0 4.08691 0 0 0.098978 0.170648 0 4.072758 0
75
+ C C27 1 0.96794904 0.75097234 0.92833588 1 0 0.213367 0 3.770214 0 0 0.176427 0 4.076945 0 0 0.187337 0 4.086016 0 0 0.099402 0.16877 0 4.071638 0
76
+ C C28 1 0.17672179 0.96005119 0.92838852 1 0 0.2151 0 3.771367 0 0 0.178292 0 4.077919 0 0 0.189195 0 4.08697 0 0 0.098885 0.170509 0 4.072779 0
77
+ C C29 1 0.03205655 0.24902689 0.07167038 1 0 0.213461 0 3.770332 0 0 0.176606 0 4.076966 0 0 0.18754 0 4.086008 0 0 0.099458 0.168949 0 4.071681 0
78
+ C C30 1 0.99002278 0.14846893 0.13799398 1 0 -0.235702 0 3.746749 0 0 -0.237747 0 4.012777 0 0 -0.247874 0 4.032767 0 0 -0.030948 -0.231759 0 4.000399 0
79
+ C C31 1 0.00997514 0.85152924 0.86201077 1 0 -0.235761 0 3.746962 0 0 -0.237572 0 4.012558 0 0 -0.247683 0 4.032549 0 0 -0.030879 -0.231667 0 4.000401 0
80
+ C C32 1 0.11331064 0.16074623 0.27358425 1 0 0.660433 0 3.942163 0 0 0.614613 0 4.249597 0 0 0.647704 0 4.242882 0 0 0.184228 0.593765 0 4.245067 0
81
+ C C33 1 0.88667840 0.83924344 0.72641696 1 0 0.660398 0 3.942133 0 0 0.614543 0 4.249598 0 0 0.647634 0 4.24288 0 0 0.184205 0.593693 0 4.245046 0
82
+ O O34 1 0.38300872 0.71431538 0.49292765 1 0 -0.703703 0 2.034612 0 0 -0.660227 0 2.277656 0 0 -0.685137 0 2.265157 0 0 -0.35553 -0.633949 0 2.287659 0
83
+ O O35 1 0.22134092 0.89024499 0.50694360 1 0 -0.703522 0 2.032581 0 0 -0.660071 0 2.275589 0 0 -0.684968 0 2.263104 0 0 -0.355568 -0.633762 0 2.285577 0
84
+ O O36 1 0.61698234 0.28567711 0.50706347 1 0 -0.703708 0 2.034711 0 0 -0.660246 0 2.277735 0 0 -0.685155 0 2.265235 0 0 -0.355574 -0.633968 0 2.287736 0
85
+ O O37 1 0.77865416 0.10975591 0.49305577 1 0 -0.70346 0 2.032742 0 0 -0.660052 0 2.275745 0 0 -0.68495 0 2.263263 0 0 -0.355553 -0.633743 0 2.285734 0
86
+ O O38 1 0.85287745 0.81506622 0.38426025 1 0 -0.892989 0 1.826025 0 0 -0.856546 0 2.011481 0 0 -0.873251 0 1.981174 0 0 -0.620523 -0.835453 0 2.037748 0
87
+ O O39 1 0.43062348 0.46875381 0.61541210 1 0 -0.893533 0 1.82395 0 0 -0.856971 0 2.010911 0 0 -0.873718 0 1.980483 0 0 -0.62077 -0.83575 0 2.03726 0
88
+ O O40 1 0.14712410 0.18493572 0.61574203 1 0 -0.892947 0 1.826086 0 0 -0.856524 0 2.01145 0 0 -0.873227 0 1.981144 0 0 -0.620502 -0.83543 0 2.037715 0
89
+ O O41 1 0.56938332 0.53124926 0.38459104 1 0 -0.893635 0 1.823905 0 0 -0.857049 0 2.010862 0 0 -0.873795 0 1.980432 0 0 -0.620811 -0.835828 0 2.03721 0
90
+ O O42 1 0.60130113 0.04420489 0.64552748 1 0 -0.812606 0 2.139672 0 0 -0.774259 0 2.402871 0 0 -0.800018 0 2.391591 0 0 -0.410652 -0.739979 0 2.4098 0
91
+ O O43 1 0.39869878 0.95580332 0.35447577 1 0 -0.812549 0 2.139526 0 0 -0.774244 0 2.402759 0 0 -0.799984 0 2.391424 0 0 -0.410644 -0.739951 0 2.409665 0
92
+ O O44 1 0.52657898 0.23811162 0.76366839 1 0 -0.630811 0 1.868182 0 0 -0.594117 0 2.081767 0 0 -0.617027 0 2.071132 0 0 -0.344191 -0.570745 0 2.089929 0
93
+ O O45 1 0.47344110 0.76191371 0.23633658 1 0 -0.63092 0 1.868253 0 0 -0.59424 0 2.081803 0 0 -0.617155 0 2.071159 0 0 -0.344245 -0.570867 0 2.089969 0
94
+ O O46 1 0.06794753 0.06958484 0.33123945 1 0 -0.68912 0 1.973184 0 0 -0.653623 0 2.215533 0 0 -0.676366 0 2.206052 0 0 -0.38426 -0.630614 0 2.221356 0
95
+ O O47 1 0.73752461 0.73698849 0.66920777 1 0 -0.68989 0 1.974085 0 0 -0.654391 0 2.216391 0 0 -0.67713 0 2.206866 0 0 -0.385496 -0.631406 0 2.222281 0
96
+ O O48 1 0.93204920 0.93040232 0.66875811 1 0 -0.68913 0 1.973073 0 0 -0.653673 0 2.215459 0 0 -0.676418 0 2.205978 0 0 -0.384286 -0.630651 0 2.221283 0
97
+ O O49 1 0.26246359 0.26301353 0.33079950 1 0 -0.689964 0 1.974097 0 0 -0.654508 0 2.216478 0 0 -0.677251 0 2.206957 0 0 -0.385519 -0.63153 0 2.222367 0
98
+ F F50 1 0.54810631 0.92967152 0.89024867 1 0 -0.14384 0 1.260115 0 0 -0.102911 0 1.435029 0 0 -0.110353 0 1.423575 0 0 -0.078594 -0.097635 0 1.44318 0
99
+ F F51 1 0.03870860 0.65733955 0.10978549 1 0 -0.143739 0 1.261133 0 0 -0.102797 0 1.436332 0 0 -0.11024 0 1.424882 0 0 -0.078656 -0.097519 0 1.444446 0
100
+ F F52 1 0.45188550 0.07034205 0.10974833 1 0 -0.143809 0 1.26011 0 0 -0.102895 0 1.435 0 0 -0.110337 0 1.423547 0 0 -0.078539 -0.097617 0 1.443154 0
101
+ F F53 1 0.96130875 0.34264344 0.89021340 1 0 -0.143604 0 1.26109 0 0 -0.102662 0 1.436265 0 0 -0.110104 0 1.424816 0 0 -0.078586 -0.097386 0 1.444374 0
102
+ F F54 1 0.76858709 0.93406391 0.12287271 1 0 -0.144038 0 1.242481 0 0 -0.099474 0 1.410985 0 0 -0.107099 0 1.399509 0 0 -0.073646 -0.094228 0 1.419178 0
103
+ F F55 1 0.81097170 0.64484883 0.87709826 1 0 -0.142236 0 1.242527 0 0 -0.097688 0 1.411031 0 0 -0.1053 0 1.399587 0 0 -0.073066 -0.092398 0 1.419173 0
104
+ F F56 1 0.23140598 0.06593448 0.87712813 1 0 -0.14397 0 1.242509 0 0 -0.099432 0 1.41101 0 0 -0.107054 0 1.399538 0 0 -0.073612 -0.09418 0 1.419198 0
105
+ F F57 1 0.18903916 0.35514396 0.12291061 1 0 -0.142294 0 1.242579 0 0 -0.097748 0 1.411047 0 0 -0.105366 0 1.399596 0 0 -0.073072 -0.092466 0 1.419193 0
106
+ F F58 1 0.25966148 0.71479176 0.73747669 1 0 -0.146739 0 1.266305 0 0 -0.104017 0 1.441752 0 0 -0.11227 0 1.431164 0 0 -0.079519 -0.098296 0 1.449495 0
107
+ F F59 1 0.97690984 0.52231915 0.26238389 1 0 -0.146326 0 1.266653 0 0 -0.103564 0 1.442238 0 0 -0.111825 0 1.431653 0 0 -0.07897 -0.097853 0 1.44995 0
108
+ F F60 1 0.74032998 0.28520190 0.26251654 1 0 -0.146814 0 1.26633 0 0 -0.10408 0 1.441787 0 0 -0.112333 0 1.431199 0 0 -0.079546 -0.098364 0 1.449536 0
109
+ F F61 1 0.02308446 0.47767207 0.73760610 1 0 -0.146344 0 1.266745 0 0 -0.10358 0 1.442348 0 0 -0.111839 0 1.431764 0 0 -0.078966 -0.097864 0 1.450057 0
qmof_database/relaxed_structures/qmof-19d3c65.cif ADDED
@@ -0,0 +1,188 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn3H52C64(N2O9)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.53300910
5
+ _cell_length_b 14.61591243
6
+ _cell_length_c 16.15313196
7
+ _cell_angle_alpha 99.66158665
8
+ _cell_angle_beta 102.52539784
9
+ _cell_angle_gamma 101.04328097
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn3H52C64(N2O9)2
12
+ _chemical_formula_sum 'Zn3 H52 C64 N4 O18'
13
+ _cell_volume 2325.04693879
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Zn Zn0 1 0.99999865 0.49999938 0.50000014 1 0 1.20972 0 1.717412 0 0 1.052205 0 2.172176 0 0 1.102394 0 2.106762 0 0 0.687208 1.016596 0 2.217494 0
49
+ Zn Zn1 1 0.78344887 0.62604493 0.53044239 1 0 1.052864 0 1.860509 0 0 0.875009 0 2.334065 0 0 0.92371 0 2.273689 0 0 0.685985 0.841118 0 2.375521 0
50
+ Zn Zn2 1 0.21655025 0.37395543 0.46955837 1 0 1.052902 0 1.860424 0 0 0.875057 0 2.333956 0 0 0.923766 0 2.273582 0 0 0.686017 0.841168 0 2.375412 0
51
+ H H3 1 0.91597173 0.33910625 0.68580411 1 0 0.104437 0 0.932412 0 0 0.115778 0 0.988213 0 0 0.11921 0 0.985413 0 0 0.105574 0.113029 0 0.990713 0
52
+ H H4 1 0.08402812 0.66089626 0.31419523 1 0 0.104423 0 0.932384 0 0 0.115781 0 0.988174 0 0 0.119215 0 0.98537 0 0 0.105577 0.113032 0 0.990675 0
53
+ H H5 1 0.56926998 0.45708295 0.66256388 1 0 0.112313 0 0.984507 0 0 0.11856 0 1.052043 0 0 0.122199 0 1.04866 0 0 0.102374 0.11565 0 1.054952 0
54
+ H H6 1 0.43072768 0.54291598 0.33743770 1 0 0.112319 0 0.984496 0 0 0.11854 0 1.052047 0 0 0.122197 0 1.048643 0 0 0.102373 0.115634 0 1.054957 0
55
+ H H7 1 0.92560294 0.49727926 0.29946684 1 0 0.107118 0 0.964624 0 0 0.114678 0 1.029288 0 0 0.117243 0 1.027804 0 0 0.1053 0.11272 0 1.030603 0
56
+ H H8 1 0.07439933 0.50272466 0.70053429 1 0 0.107096 0 0.964617 0 0 0.114652 0 1.029294 0 0 0.117218 0 1.027807 0 0 0.105292 0.112693 0 1.03061 0
57
+ H H9 1 0.90563389 0.39969219 0.15209850 1 0 0.114866 0 0.92805 0 0 0.126822 0 0.981162 0 0 0.130803 0 0.979643 0 0 0.108246 0.123977 0 0.98243 0
58
+ H H10 1 0.09436936 0.60031173 0.84790278 1 0 0.114846 0 0.928081 0 0 0.1268 0 0.981202 0 0 0.130781 0 0.979684 0 0 0.108244 0.123956 0 0.982469 0
59
+ H H11 1 0.47528898 0.33150838 0.10567896 1 0 0.100927 0 0.962721 0 0 0.11244 0 1.01974 0 0 0.115821 0 1.018715 0 0 0.101171 0.110018 0 1.020633 0
60
+ H H12 1 0.52471281 0.66849125 0.89432207 1 0 0.100979 0 0.962811 0 0 0.112515 0 1.01979 0 0 0.115898 0 1.018764 0 0 0.101198 0.110094 0 1.020682 0
61
+ H H13 1 0.49779924 0.42503851 0.25314625 1 0 0.103174 0 0.943173 0 0 0.113953 0 1.000531 0 0 0.117244 0 0.997963 0 0 0.107308 0.111363 0 1.0028 0
62
+ H H14 1 0.50220304 0.57495969 0.74685463 1 0 0.10317 0 0.943121 0 0 0.113948 0 1.000488 0 0 0.117237 0 0.997922 0 0 0.107312 0.111357 0 1.002757 0
63
+ H H15 1 0.61047536 0.91604553 0.39954249 1 0 0.10906 0 0.93505 0 0 0.121011 0 0.990425 0 0 0.123867 0 0.989488 0 0 0.112407 0.118953 0 0.991158 0
64
+ H H16 1 0.38952474 0.08395483 0.60045655 1 0 0.109066 0 0.935036 0 0 0.121012 0 0.990409 0 0 0.123868 0 0.989471 0 0 0.11242 0.118954 0 0.991142 0
65
+ H H17 1 0.41753649 0.92047104 0.60966100 1 0 0.110284 0 0.968475 0 0 0.117691 0 1.034246 0 0 0.119647 0 1.034975 0 0 0.107619 0.116277 0 1.0338 0
66
+ H H18 1 0.58246457 0.07952932 0.39033756 1 0 0.110258 0 0.968491 0 0 0.117664 0 1.034269 0 0 0.11962 0 1.034996 0 0 0.107621 0.11625 0 1.033823 0
67
+ H H19 1 0.34648357 0.74446808 0.52736854 1 0 0.128595 0 0.93905 0 0 0.140634 0 0.994001 0 0 0.143119 0 0.993275 0 0 0.131654 0.138904 0 0.994531 0
68
+ H H20 1 0.65351627 0.25553442 0.47263141 1 0 0.128495 0 0.938964 0 0 0.140506 0 0.993981 0 0 0.142988 0 0.993258 0 0 0.131586 0.138777 0 0.99451 0
69
+ H H21 1 0.74381236 0.83595269 0.50679928 1 0 0.10113 0 0.921223 0 0 0.112493 0 0.978844 0 0 0.115276 0 0.97537 0 0 0.14317 0.110309 0 0.981581 0
70
+ H H22 1 0.25618749 0.16404695 0.49320024 1 0 0.101152 0 0.921276 0 0 0.112514 0 0.978893 0 0 0.115296 0 0.97542 0 0 0.143183 0.110331 0 0.981629 0
71
+ H H23 1 0.47983261 0.59973486 0.54591644 1 0 0.134149 0 0.961071 0 0 0.141796 0 1.018995 0 0 0.144849 0 1.017623 0 0 0.127026 0.139588 0 1.020039 0
72
+ H H24 1 0.52016433 0.40026479 0.45408205 1 0 0.134161 0 0.961102 0 0 0.141808 0 1.019031 0 0 0.144859 0 1.01766 0 0 0.127055 0.1396 0 1.020076 0
73
+ H H25 1 0.48199284 0.35392421 0.75574808 1 0 0.10984 0 0.937344 0 0 0.120536 0 0.994456 0 0 0.124177 0 0.993062 0 0 0.103555 0.117963 0 0.995546 0
74
+ H H26 1 0.51800701 0.64607543 0.24425391 1 0 0.109833 0 0.93733 0 0 0.120531 0 0.994446 0 0 0.124171 0 0.993052 0 0 0.103548 0.117958 0 0.995536 0
75
+ H H27 1 0.23205469 0.02361153 0.77691778 1 0 0.103106 0 0.964057 0 0 0.114242 0 1.021389 0 0 0.117537 0 1.020444 0 0 0.100735 0.111892 0 1.02221 0
76
+ H H28 1 0.76794614 0.97638811 0.22307940 1 0 0.103138 0 0.964011 0 0 0.114245 0 1.021377 0 0 0.117537 0 1.020438 0 0 0.100719 0.111895 0 1.022199 0
77
+ H H29 1 0.49753604 0.83201576 0.77814833 1 0 0.111249 0 0.935993 0 0 0.122516 0 0.992176 0 0 0.126466 0 0.990255 0 0 0.105087 0.119761 0 0.993543 0
78
+ H H30 1 0.50246137 0.16798246 0.22185310 1 0 0.111241 0 0.93601 0 0 0.122499 0 0.992206 0 0 0.126448 0 0.990287 0 0 0.105123 0.119743 0 0.993572 0
79
+ H H31 1 0.05067163 0.89601005 0.67218654 1 0 0.099149 0 0.939917 0 0 0.10893 0 0.997529 0 0 0.112746 0 0.994324 0 0 0.102299 0.106148 0 0.999825 0
80
+ H H32 1 0.94932677 0.10399104 0.32781051 1 0 0.099172 0 0.939876 0 0 0.10894 0 0.997509 0 0 0.112734 0 0.994328 0 0 0.10232 0.106158 0 0.999804 0
81
+ H H33 1 0.31197396 0.70431723 0.67466498 1 0 0.100737 0 0.968962 0 0 0.108533 0 1.033846 0 0 0.110547 0 1.033648 0 0 0.104608 0.107003 0 1.034184 0
82
+ H H34 1 0.68802444 0.29568099 0.32533349 1 0 0.100736 0 0.968973 0 0 0.108489 0 1.033916 0 0 0.110502 0 1.033722 0 0 0.104581 0.10696 0 1.034252 0
83
+ H H35 1 0.39532864 0.07100582 0.92788881 1 0 0.051504 0 0.927956 0 0 0.066377 0 0.990625 0 0 0.066378 0 0.990537 0 0 0.100343 0.066323 0 0.990772 0
84
+ H H36 1 0.60466951 0.92899455 0.07211058 1 0 0.051509 0 0.92793 0 0 0.06637 0 0.990619 0 0 0.066375 0 0.990524 0 0 0.100349 0.066316 0 0.990765 0
85
+ H H37 1 0.41453850 0.12415667 0.83771138 1 0 0.06291 0 0.937708 0 0 0.072992 0 1.002897 0 0 0.07445 0 1.000804 0 0 0.104124 0.071867 0 1.004512 0
86
+ H H38 1 0.58546426 0.87584296 0.16228793 1 0 0.062827 0 0.937793 0 0 0.072952 0 1.002938 0 0 0.074413 0 1.000837 0 0 0.104094 0.071827 0 1.004551 0
87
+ H H39 1 0.77304624 0.23707579 0.91463823 1 0 0.076489 0 0.904495 0 0 0.081056 0 0.974655 0 0 0.08245 0 0.972853 0 0 0.10607 0.080051 0 0.975954 0
88
+ H H40 1 0.22695482 0.76292456 0.08536281 1 0 0.076499 0 0.904505 0 0 0.081062 0 0.974673 0 0 0.082461 0 0.972863 0 0 0.106084 0.080058 0 0.975971 0
89
+ H H41 1 0.69531171 0.12819226 0.83433399 1 0 0.05895 0 0.91561 0 0 0.071879 0 0.974303 0 0 0.072734 0 0.973131 0 0 0.10124 0.071257 0 0.97514 0
90
+ H H42 1 0.30469227 0.87180808 0.16566622 1 0 0.058919 0 0.915694 0 0 0.071881 0 0.974346 0 0 0.072738 0 0.973169 0 0 0.101258 0.071258 0 0.975184 0
91
+ H H43 1 0.83302311 0.23841833 0.78197266 1 0 0.098687 0 0.966504 0 0 0.109678 0 1.024984 0 0 0.112897 0 1.024174 0 0 0.09875 0.107357 0 1.025715 0
92
+ H H44 1 0.16697990 0.76158488 0.21802785 1 0 0.098724 0 0.966414 0 0 0.109666 0 1.024948 0 0 0.112878 0 1.024148 0 0 0.098765 0.107349 0 1.025673 0
93
+ H H45 1 0.50108711 0.27027418 0.95836450 1 0 0.063376 0 0.910182 0 0 0.077054 0 0.971729 0 0 0.078103 0 0.970414 0 0 0.104793 0.076288 0 0.9727 0
94
+ H H46 1 0.49891249 0.72972475 0.04163487 1 0 0.063387 0 0.910146 0 0 0.077079 0 0.971702 0 0 0.078133 0 0.97038 0 0 0.104798 0.0763 0 0.972686 0
95
+ H H47 1 0.51446334 0.20396605 0.04270736 1 0 0.049809 0 0.932981 0 0 0.066317 0 0.998268 0 0 0.066455 0 0.997953 0 0 0.101544 0.066172 0 0.998537 0
96
+ H H48 1 0.48553846 0.79603359 0.95729305 1 0 0.049819 0 0.932986 0 0 0.066346 0 0.998272 0 0 0.066483 0 0.997957 0 0 0.101554 0.066201 0 0.998539 0
97
+ H H49 1 0.70235710 0.03767757 0.95577615 1 0 0.107101 0 0.94789 0 0 0.125982 0 1.009899 0 0 0.127731 0 1.009342 0 0 0.088894 0.12471 0 1.0103 0
98
+ H H50 1 0.29764251 0.96232136 0.04422385 1 0 0.107101 0 0.9479 0 0 0.125981 0 1.009916 0 0 0.127732 0 1.009353 0 0 0.088873 0.124709 0 1.010318 0
99
+ H H51 1 0.62228803 0.06997727 0.03908319 1 0 0.104354 0 0.971792 0 0 0.124973 0 1.036132 0 0 0.125675 0 1.037529 0 0 0.088722 0.124415 0 1.03519 0
100
+ H H52 1 0.37771182 0.93002237 0.96091694 1 0 0.104356 0 0.971816 0 0 0.124977 0 1.036163 0 0 0.125683 0 1.037553 0 0 0.088718 0.124419 0 1.035221 0
101
+ H H53 1 0.77312527 0.14623887 0.03626427 1 0 0.114593 0 0.940703 0 0 0.135859 0 0.997543 0 0 0.137235 0 0.997916 0 0 0.094093 0.134877 0 0.997265 0
102
+ H H54 1 0.22687410 0.85375935 0.96373496 1 0 0.114622 0 0.94065 0 0 0.135891 0 0.997486 0 0 0.13727 0 0.997852 0 0 0.094111 0.134907 0 0.997211 0
103
+ C C55 1 0.80085743 0.46878445 0.61487628 1 0 0.67003 0 3.890537 0 0 0.618672 0 4.182875 0 0 0.65442 0 4.175275 0 0 0.215654 0.594433 0 4.187202 0
104
+ C C56 1 0.19913976 0.53121306 0.38512130 1 0 0.670077 0 3.890706 0 0 0.618684 0 4.183038 0 0 0.654435 0 4.175437 0 0 0.215612 0.594442 0 4.187365 0
105
+ C C57 1 0.75012665 0.40622178 0.67037283 1 0 -0.103711 0 3.796581 0 0 -0.081732 0 4.033362 0 0 -0.093599 0 4.059039 0 0 -0.034564 -0.074138 0 4.015997 0
106
+ C C58 1 0.24987077 0.59377644 0.32962674 1 0 -0.103835 0 3.796632 0 0 -0.081778 0 4.033299 0 0 -0.093645 0 4.058979 0 0 -0.03459 -0.074174 0 4.015924 0
107
+ C C59 1 0.82197709 0.34295899 0.70255097 1 0 -0.043723 0 3.768679 0 0 -0.06748 0 4.015892 0 0 -0.063925 0 4.035383 0 0 -0.086747 -0.069444 0 4.002653 0
108
+ C C60 1 0.17802349 0.65704279 0.29745022 1 0 -0.043673 0 3.768628 0 0 -0.067476 0 4.015814 0 0 -0.063922 0 4.035303 0 0 -0.086764 -0.069444 0 4.002574 0
109
+ C C61 1 0.62721325 0.40991344 0.68968484 1 0 -0.045974 0 3.753848 0 0 -0.073347 0 4.005862 0 0 -0.070167 0 4.025968 0 0 -0.087394 -0.075065 0 3.992349 0
110
+ C C62 1 0.37278465 0.59008621 0.31031564 1 0 -0.045945 0 3.753792 0 0 -0.073297 0 4.005782 0 0 -0.070133 0 4.025878 0 0 -0.087351 -0.075024 0 3.992271 0
111
+ C C63 1 0.72131510 0.51445592 0.37585722 1 0 0.640064 0 3.892324 0 0 0.591002 0 4.180524 0 0 0.625679 0 4.17354 0 0 0.203138 0.567367 0 4.184642 0
112
+ C C64 1 0.27868426 0.48554516 0.62414369 1 0 0.640229 0 3.892349 0 0 0.591182 0 4.180545 0 0 0.625863 0 4.173558 0 0 0.203222 0.567538 0 4.184676 0
113
+ C C65 1 0.71285426 0.46549107 0.28606692 1 0 -0.101209 0 3.797759 0 0 -0.081124 0 4.038225 0 0 -0.092982 0 4.062387 0 0 -0.033977 -0.073505 0 4.021875 0
114
+ C C66 1 0.28714680 0.53450928 0.71393288 1 0 -0.101351 0 3.797863 0 0 -0.081333 0 4.038407 0 0 -0.093182 0 4.06256 0 0 -0.034032 -0.073709 0 4.022061 0
115
+ C C67 1 0.82781604 0.46060617 0.25635707 1 0 -0.024212 0 3.729366 0 0 -0.05081 0 3.982413 0 0 -0.04638 0 4.001592 0 0 -0.07971 -0.053448 0 3.969397 0
116
+ C C68 1 0.17218406 0.53939133 0.74364216 1 0 -0.0241 0 3.729262 0 0 -0.050666 0 3.982307 0 0 -0.046235 0 4.001481 0 0 -0.07967 -0.053306 0 3.969292 0
117
+ C C69 1 0.81699715 0.40655315 0.17480309 1 0 -0.190635 0 3.742911 0 0 -0.211341 0 3.997114 0 0 -0.219176 0 4.015815 0 0 -0.10365 -0.206236 0 3.984529 0
118
+ C C70 1 0.18300440 0.59344863 0.82519761 1 0 -0.190694 0 3.742903 0 0 -0.21138 0 3.997142 0 0 -0.219218 0 4.015845 0 0 -0.103686 -0.206276 0 3.984561 0
119
+ C C71 1 0.69038060 0.35683820 0.12123366 1 0 0.28526 0 3.81131 0 0 0.278324 0 4.070568 0 0 0.292091 0 4.085982 0 0 0.087356 0.268988 0 4.059907 0
120
+ C C72 1 0.30961877 0.64316288 0.87876601 1 0 0.285391 0 3.81124 0 0 0.278355 0 4.070602 0 0 0.292123 0 4.086018 0 0 0.08735 0.26902 0 4.059944 0
121
+ C C73 1 0.57438252 0.36610631 0.14790694 1 0 -0.226013 0 3.801054 0 0 -0.244503 0 4.053458 0 0 -0.253161 0 4.074435 0 0 -0.117412 -0.238763 0 4.039182 0
122
+ C C74 1 0.42562023 0.63389618 0.85209528 1 0 -0.226158 0 3.801061 0 0 -0.244638 0 4.05348 0 0 -0.253301 0 4.074462 0 0 -0.117444 -0.238901 0 4.039209 0
123
+ C C75 1 0.58672308 0.41956476 0.23033815 1 0 -0.039808 0 3.764296 0 0 -0.0626 0 4.011837 0 0 -0.058828 0 4.031237 0 0 -0.081152 -0.064727 0 3.998605 0
124
+ C C76 1 0.41327750 0.58043417 0.76966198 1 0 -0.039738 0 3.764139 0 0 -0.062505 0 4.011698 0 0 -0.058737 0 4.031099 0 0 -0.081128 -0.064634 0 3.998467 0
125
+ C C77 1 0.56419592 0.95370546 0.44444055 1 0 -0.130105 0 3.749917 0 0 -0.15126 0 3.99964 0 0 -0.154686 0 4.020771 0 0 -0.083445 -0.148938 0 3.985401 0
126
+ C C78 1 0.43580539 0.04629561 0.55555815 1 0 -0.130093 0 3.749794 0 0 -0.151205 0 3.999545 0 0 -0.154629 0 4.020675 0 0 -0.083466 -0.148883 0 3.985305 0
127
+ C C79 1 0.45171072 0.95492652 0.56093447 1 0 -0.124395 0 3.73017 0 0 -0.142269 0 3.976018 0 0 -0.144809 0 3.99671 0 0 -0.083711 -0.140544 0 3.962112 0
128
+ C C80 1 0.54828962 0.04507456 0.43906410 1 0 -0.124306 0 3.730209 0 0 -0.142147 0 3.976092 0 0 -0.144684 0 3.996784 0 0 -0.083672 -0.140422 0 3.962186 0
129
+ C C81 1 0.51643219 0.90895329 0.50546040 1 0 0.174397 0 3.788289 0 0 0.164895 0 4.037189 0 0 0.169326 0 4.060492 0 0 0.097496 0.16182 0 4.021509 0
130
+ C C82 1 0.48356790 0.09104707 0.49453803 1 0 0.17443 0 3.788257 0 0 0.164822 0 4.037285 0 0 0.169253 0 4.060589 0 0 0.097489 0.161749 0 4.021602 0
131
+ C C83 1 0.44843773 0.74179709 0.52719789 1 0 -0.046157 0 3.632722 0 0 -0.088621 0 3.892311 0 0 -0.087871 0 3.912038 0 0 0.010391 -0.0892 0 3.879107 0
132
+ C C84 1 0.55156090 0.25820470 0.47280240 1 0 -0.045923 0 3.632659 0 0 -0.088365 0 3.892256 0 0 -0.087613 0 3.911985 0 0 0.01048 -0.088947 0 3.879052 0
133
+ C C85 1 0.65426943 0.78985527 0.51303284 1 0 0.162902 0 3.655009 0 0 0.100279 0 3.9179 0 0 0.114298 0 3.930143 0 0 0.147201 0.091199 0 3.909386 0
134
+ C C86 1 0.34572946 0.21014438 0.48696531 1 0 0.162996 0 3.65508 0 0 0.100359 0 3.917963 0 0 0.114379 0 3.930204 0 0 0.147247 0.091277 0 3.90945 0
135
+ C C87 1 0.51491395 0.67044619 0.53489452 1 0 0.032257 0 3.668207 0 0 -0.000695 0 3.929509 0 0 0.00042 0 3.949761 0 0 0.015109 -0.001394 0 3.915902 0
136
+ C C88 1 0.48508371 0.32955560 0.46510626 1 0 0.03218 0 3.668279 0 0 -0.000785 0 3.929572 0 0 0.000332 0 3.949821 0 0 0.015068 -0.001483 0 3.915965 0
137
+ C C89 1 0.57763025 0.35195781 0.74063877 1 0 -0.19169 0 3.765489 0 0 -0.212467 0 4.021214 0 0 -0.219856 0 4.040486 0 0 -0.110038 -0.207626 0 4.008225 0
138
+ C C90 1 0.42237105 0.64804040 0.25936321 1 0 -0.191673 0 3.765222 0 0 -0.212469 0 4.020959 0 0 -0.219856 0 4.040233 0 0 -0.110042 -0.207627 0 4.007971 0
139
+ C C91 1 0.37717011 0.93565913 0.78387070 1 0 0.272739 0 3.827511 0 0 0.265153 0 4.090298 0 0 0.278559 0 4.105181 0 0 0.081114 0.256058 0 4.080143 0
140
+ C C92 1 0.62282780 0.06434052 0.21612917 1 0 0.272678 0 3.827602 0 0 0.26507 0 4.090408 0 0 0.278477 0 4.105292 0 0 0.081076 0.255977 0 4.080253 0
141
+ C C93 1 0.25139654 0.95449041 0.75414879 1 0 -0.22925 0 3.795758 0 0 -0.246062 0 4.04544 0 0 -0.254469 0 4.066516 0 0 -0.120257 -0.24059 0 4.031177 0
142
+ C C94 1 0.74860137 0.04550924 0.24584860 1 0 -0.229319 0 3.79567 0 0 -0.246099 0 4.045359 0 0 -0.254504 0 4.066425 0 0 -0.12024 -0.240628 0 4.031098 0
143
+ C C95 1 0.39953634 0.84571099 0.75406390 1 0 -0.196497 0 3.769153 0 0 -0.219159 0 4.030761 0 0 -0.226139 0 4.048679 0 0 -0.108414 -0.214635 0 4.018687 0
144
+ C C96 1 0.60046205 0.15428722 0.24593643 1 0 -0.196544 0 3.76915 0 0 -0.219184 0 4.030763 0 0 -0.226166 0 4.048681 0 0 -0.108446 -0.214658 0 4.018687 0
145
+ C C97 1 0.05848580 0.71353987 0.60734501 1 0 0.674501 0 3.882815 0 0 0.627322 0 4.168168 0 0 0.663609 0 4.159387 0 0 0.213927 0.602707 0 4.173331 0
146
+ C C98 1 0.94151600 0.28645690 0.39265620 1 0 0.674382 0 3.882856 0 0 0.627196 0 4.168234 0 0 0.663469 0 4.159475 0 0 0.213905 0.602578 0 4.173393 0
147
+ C C99 1 0.17001250 0.79243185 0.66612245 1 0 -0.101735 0 3.775056 0 0 -0.082705 0 4.01301 0 0 -0.094135 0 4.037265 0 0 -0.034024 -0.075384 0 3.996562 0
148
+ C C100 1 0.82998735 0.20756780 0.33387645 1 0 -0.101722 0 3.77504 0 0 -0.082686 0 4.012993 0 0 -0.094108 0 4.037243 0 0 -0.034018 -0.075359 0 3.996541 0
149
+ C C101 1 0.14929515 0.88281311 0.69526947 1 0 -0.039853 0 3.771363 0 0 -0.061026 0 4.015899 0 0 -0.057608 0 4.035594 0 0 -0.085264 -0.062858 0 4.002268 0
150
+ C C102 1 0.85070179 0.11718654 0.30472963 1 0 -0.039836 0 3.771297 0 0 -0.060997 0 4.01584 0 0 -0.057561 0 4.035538 0 0 -0.085278 -0.06283 0 4.002208 0
151
+ C C103 1 0.29659283 0.77502784 0.69626960 1 0 -0.043698 0 3.772205 0 0 -0.069041 0 4.027787 0 0 -0.06561 0 4.04873 0 0 -0.082294 -0.071035 0 4.013482 0
152
+ C C104 1 0.70340751 0.22497324 0.30372711 1 0 -0.043608 0 3.772143 0 0 -0.068923 0 4.027728 0 0 -0.065496 0 4.048672 0 0 -0.082243 -0.07092 0 4.013422 0
153
+ C C105 1 0.46197859 0.08712779 0.88536036 1 0 0.036933 0 3.599341 0 0 -0.025316 0 3.865683 0 0 -0.018181 0 3.871609 0 0 -0.062762 -0.030101 0 3.861443 0
154
+ C C106 1 0.53802247 0.91287256 0.11464067 1 0 0.036981 0 3.599344 0 0 -0.025303 0 3.865691 0 0 -0.018163 0 3.871601 0 0 -0.062733 -0.030083 0 3.861443 0
155
+ C C107 1 0.59775231 0.15128645 0.93874852 1 0 0.081417 0 3.610368 0 0 0.11179 0 3.842737 0 0 0.109187 0 3.863087 0 0 -0.022253 0.113124 0 3.829995 0
156
+ C C108 1 0.40224851 0.84871319 0.06125176 1 0 0.081456 0 3.61028 0 0 0.111881 0 3.842569 0 0 0.109219 0 3.863087 0 0 -0.022226 0.113214 0 3.829822 0
157
+ C C109 1 0.67660501 0.18866411 0.87710910 1 0 0.040684 0 3.598013 0 0 -0.015946 0 3.858596 0 0 -0.008487 0 3.863934 0 0 -0.061443 -0.020979 0 3.854748 0
158
+ C C110 1 0.32339678 0.81133552 0.12289193 1 0 0.04073 0 3.598076 0 0 -0.015923 0 3.858659 0 0 -0.008459 0 3.863982 0 0 -0.061457 -0.020956 0 3.85481 0
159
+ C C111 1 0.65250410 0.29107807 0.77514067 1 0 0.277078 0 3.834975 0 0 0.26978 0 4.09491 0 0 0.282961 0 4.110528 0 0 0.079653 0.260813 0 4.084159 0
160
+ C C112 1 0.34749696 0.70892228 0.22485974 1 0 0.277032 0 3.834787 0 0 0.269753 0 4.094687 0 0 0.282933 0 4.110303 0 0 0.079648 0.260786 0 4.083936 0
161
+ C C113 1 0.77486575 0.28597879 0.75588837 1 0 -0.22827 0 3.805268 0 0 -0.246174 0 4.056925 0 0 -0.254493 0 4.078004 0 0 -0.121213 -0.240615 0 4.04255 0
162
+ C C114 1 0.22513799 0.71402084 0.24411294 1 0 -0.228268 0 3.805281 0 0 -0.246133 0 4.056956 0 0 -0.254449 0 4.078037 0 0 -0.121202 -0.240578 0 4.042577 0
163
+ C C115 1 0.56611951 0.23355868 0.99710459 1 0 0.053605 0 3.582739 0 0 -0.019705 0 3.86524 0 0 -0.012467 0 3.871425 0 0 -0.060101 -0.024586 0 3.860818 0
164
+ C C116 1 0.43388155 0.76644167 0.00289583 1 0 0.053659 0 3.582613 0 0 -0.019737 0 3.865184 0 0 -0.012498 0 3.871369 0 0 -0.060076 -0.024607 0 3.860762 0
165
+ C C117 1 0.67934345 0.09777134 0.99555661 1 0 -0.340378 0 3.679471 0 0 -0.425821 0 3.920149 0 0 -0.428549 0 3.930832 0 0 -0.245661 -0.423622 0 3.912717 0
166
+ C C118 1 0.32065762 0.90222901 0.00444381 1 0 -0.340444 0 3.679497 0 0 -0.42591 0 3.920167 0 0 -0.428629 0 3.930834 0 0 -0.245674 -0.423709 0 3.912733 0
167
+ N N119 1 0.64288277 0.70181133 0.52624649 1 0 -0.358774 0 3.309042 0 0 -0.279804 0 3.606566 0 0 -0.299662 0 3.618858 0 0 -0.347847 -0.266433 0 3.597951 0
168
+ N N120 1 0.35711514 0.29818832 0.47375275 1 0 -0.35886 0 3.309158 0 0 -0.279863 0 3.606676 0 0 -0.299721 0 3.618966 0 0 -0.347899 -0.266492 0 3.598062 0
169
+ N N121 1 0.53748391 0.81723198 0.51300377 1 0 -0.093309 0 3.614347 0 0 -0.004216 0 3.829525 0 0 -0.018679 0 3.855269 0 0 -0.223165 0.005436 0 3.81192 0
170
+ N N122 1 0.46251619 0.18276838 0.48699527 1 0 -0.093475 0 3.614442 0 0 -0.004337 0 3.829637 0 0 -0.0188 0 3.855382 0 0 -0.223177 0.005316 0 3.812034 0
171
+ O O123 1 0.75308533 0.54279039 0.61082310 1 0 -0.632213 0 2.06138 0 0 -0.560139 0 2.328334 0 0 -0.587953 0 2.311029 0 0 -0.324799 -0.540868 0 2.339711 0
172
+ O O124 1 0.24691015 0.45720785 0.38917373 1 0 -0.632106 0 2.061462 0 0 -0.560083 0 2.328467 0 0 -0.587897 0 2.311159 0 0 -0.324739 -0.540812 0 2.339846 0
173
+ O O125 1 0.61769233 0.51331729 0.40259083 1 0 -0.598683 0 1.971607 0 0 -0.546721 0 2.200431 0 0 -0.570861 0 2.191686 0 0 -0.302135 -0.529708 0 2.206014 0
174
+ O O126 1 0.38231116 0.48668162 0.59741218 1 0 -0.598739 0 1.9716 0 0 -0.546796 0 2.200439 0 0 -0.570937 0 2.191691 0 0 -0.302156 -0.529775 0 2.206019 0
175
+ O O127 1 0.83928477 0.56061164 0.42685367 1 0 -0.687109 0 2.099481 0 0 -0.604535 0 2.373796 0 0 -0.634197 0 2.354439 0 0 -0.330637 -0.583839 0 2.386866 0
176
+ O O128 1 0.16071629 0.43938872 0.57314675 1 0 -0.687212 0 2.099584 0 0 -0.60461 0 2.373866 0 0 -0.634286 0 2.35452 0 0 -0.330686 -0.583914 0 2.386943 0
177
+ O O129 1 0.08354137 0.63257336 0.58729383 1 0 -0.638367 0 2.087707 0 0 -0.575366 0 2.349193 0 0 -0.603724 0 2.336362 0 0 -0.306998 -0.555438 0 2.357207 0
178
+ O O130 1 0.91645386 0.36742415 0.41271027 1 0 -0.638333 0 2.087593 0 0 -0.575306 0 2.349035 0 0 -0.60366 0 2.336213 0 0 -0.306995 -0.555398 0 2.357101 0
179
+ O O131 1 0.88599507 0.44428523 0.57623464 1 0 -0.647343 0 2.098237 0 0 -0.585032 0 2.364579 0 0 -0.613116 0 2.350137 0 0 -0.313306 -0.565469 0 2.374108 0
180
+ O O132 1 0.11400259 0.55571371 0.42376569 1 0 -0.647458 0 2.098178 0 0 -0.585092 0 2.364487 0 0 -0.613176 0 2.350041 0 0 -0.313334 -0.565528 0 2.374017 0
181
+ O O133 1 0.68939881 0.29970656 0.04467938 1 0 -0.273188 0 2.308267 0 0 -0.206929 0 2.545947 0 0 -0.224272 0 2.54684 0 0 -0.178222 -0.194459 0 2.54469 0
182
+ O O134 1 0.31060201 0.70029594 0.95532071 1 0 -0.273275 0 2.308126 0 0 -0.206949 0 2.545837 0 0 -0.224281 0 2.546727 0 0 -0.17824 -0.194477 0 2.544575 0
183
+ O O135 1 0.59711214 0.23922009 0.82691192 1 0 -0.287837 0 2.35357 0 0 -0.224942 0 2.593061 0 0 -0.242663 0 2.594075 0 0 -0.183988 -0.21221 0 2.591698 0
184
+ O O136 1 0.40288965 0.76077954 0.17308849 1 0 -0.287881 0 2.353499 0 0 -0.225007 0 2.593002 0 0 -0.242722 0 2.594014 0 0 -0.18404 -0.212276 0 2.591639 0
185
+ O O137 1 0.48405059 0.99986477 0.84215996 1 0 -0.278882 0 2.327373 0 0 -0.215526 0 2.568873 0 0 -0.233084 0 2.570136 0 0 -0.182946 -0.202919 0 2.56733 0
186
+ O O138 1 0.51594950 0.00013559 0.15784094 1 0 -0.278804 0 2.327396 0 0 -0.215438 0 2.568909 0 0 -0.232989 0 2.570169 0 0 -0.182934 -0.202832 0 2.567363 0
187
+ O O139 1 0.94463372 0.73399111 0.58349738 1 0 -0.654496 0 2.034815 0 0 -0.588717 0 2.295987 0 0 -0.616552 0 2.278561 0 0 -0.337824 -0.569474 0 2.307441 0
188
+ O O140 1 0.05536541 0.26600925 0.41650215 1 0 -0.654437 0 2.034934 0 0 -0.588666 0 2.296119 0 0 -0.616495 0 2.278698 0 0 -0.337809 -0.569421 0 2.307574 0
qmof_database/relaxed_structures/qmof-1e78f2c.cif ADDED
@@ -0,0 +1,98 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH12C13N2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.90996975
5
+ _cell_length_b 9.25589067
6
+ _cell_length_c 8.28368818
7
+ _cell_angle_alpha 68.82154592
8
+ _cell_angle_beta 78.81947045
9
+ _cell_angle_gamma 77.72553690
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH12C13N2O5
12
+ _chemical_formula_sum 'Cd2 H24 C26 N4 O10'
13
+ _cell_volume 617.28945491
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 0.10401873 0.58097268 0.27801156 1 0 0.792203 0.964308 0 2.079254 0
34
+ Cd Cd1 1 0.89598292 0.41904168 0.72198160 1 0 0.792216 0.964355 0 2.079142 0
35
+ H H2 1 0.12656041 0.19662049 0.51446487 1 0 0.301273 0.368316 0 0.987541 0
36
+ H H3 1 0.87346339 0.80337239 0.48551902 1 0 0.301291 0.368295 0 0.987607 0
37
+ H H4 1 0.85400638 0.81195665 0.99434516 1 0 0.320689 0.305792 0 0.95214 0
38
+ H H5 1 0.14599568 0.18804191 0.00566138 1 0 0.320664 0.30572 0 0.952269 0
39
+ H H6 1 0.37762666 0.96484647 0.36839722 1 0 0.101007 0.105471 0 1.020125 0
40
+ H H7 1 0.62237364 0.03515554 0.63159651 1 0 0.101008 0.105455 0 1.020081 0
41
+ H H8 1 0.59510757 0.79069519 0.25779883 1 0 0.102791 0.113489 0 1.049676 0
42
+ H H9 1 0.40489595 0.20929980 0.74220850 1 0 0.102798 0.113476 0 1.049723 0
43
+ H H10 1 0.55934708 0.37897437 0.01046728 1 0 0.107659 0.126683 0 1.049777 0
44
+ H H11 1 0.44065158 0.62103536 0.98953046 1 0 0.107597 0.126514 0 1.049866 0
45
+ H H12 1 0.11770283 0.92646994 0.54382299 1 0 0.098465 0.148636 0 1.009265 0
46
+ H H13 1 0.88229550 0.07351387 0.45617453 1 0 0.098408 0.148528 0 1.009451 0
47
+ H H14 1 0.04187231 0.80443908 0.75152512 1 0 0.101966 0.163469 0 0.990319 0
48
+ H H15 1 0.95812163 0.19554912 0.24849264 1 0 0.101942 0.163461 0 0.99034 0
49
+ H H16 1 0.21937295 0.87903780 0.72394950 1 0 0.092737 0.135452 0 1.041689 0
50
+ H H17 1 0.78063105 0.12095232 0.27606168 1 0 0.092673 0.135431 0 1.041778 0
51
+ H H18 1 0.67992792 0.37912953 0.24823609 1 0 0.104748 0.124591 0 0.999449 0
52
+ H H19 1 0.32007384 0.62087072 0.75176392 1 0 0.104734 0.12457 0 0.999431 0
53
+ H H20 1 0.58667673 0.57181335 0.19818397 1 0 0.099455 0.116862 0 1.019342 0
54
+ H H21 1 0.41332505 0.42818594 0.80181393 1 0 0.099447 0.116846 0 1.019344 0
55
+ H H22 1 0.47261843 0.35555276 0.46775515 1 0 0.087479 0.084251 0 1.00664 0
56
+ H H23 1 0.52738352 0.64444516 0.53224556 1 0 0.087473 0.084197 0 1.006665 0
57
+ H H24 1 0.62276933 0.35888344 0.57723452 1 0 0.085836 0.079359 0 1.010295 0
58
+ H H25 1 0.37723271 0.64111427 0.42276865 1 0 0.085846 0.079377 0 1.010364 0
59
+ C C26 1 0.31335802 0.27805087 0.25301977 1 0 0.20903 0.581634 0 4.205392 0
60
+ C C27 1 0.68663673 0.72196483 0.74697820 1 0 0.209023 0.581748 0 4.20517 0
61
+ C C28 1 0.45325149 0.18020415 0.19371085 1 0 -0.033307 -0.061988 0 4.02327 0
62
+ C C29 1 0.54675060 0.81980268 0.80627731 1 0 -0.033357 -0.062245 0 4.023754 0
63
+ C C30 1 0.46634287 0.01514720 0.26454613 1 0 -0.09302 -0.094497 0 3.996902 0
64
+ C C31 1 0.53365566 0.98484904 0.73545106 1 0 -0.093034 -0.09432 0 3.996873 0
65
+ C C32 1 0.58696521 0.91731319 0.20358391 1 0 -0.101127 -0.180656 0 3.990108 0
66
+ C C33 1 0.41302770 0.08268677 0.79642916 1 0 -0.101201 -0.180864 0 3.99015 0
67
+ C C34 1 0.69403857 0.98911072 0.06618986 1 0 0.109374 0.172855 0 4.008795 0
68
+ C C35 1 0.30595848 0.01089283 0.93381627 1 0 0.109376 0.172984 0 4.009123 0
69
+ C C36 1 0.68631856 0.15542020 0.99845315 1 0 0.090955 0.152061 0 4.096494 0
70
+ C C37 1 0.31368300 0.84458238 0.00154617 1 0 0.090926 0.152032 0 4.096918 0
71
+ C C38 1 0.56667036 0.25207810 0.06372133 1 0 -0.096447 -0.200469 0 3.960705 0
72
+ C C39 1 0.43331911 0.74793217 0.93627958 1 0 -0.096505 -0.200409 0 3.960826 0
73
+ C C40 1 0.88661199 0.05403833 0.84914881 1 0 0.186751 0.189487 0 4.109778 0
74
+ C C41 1 0.11337236 0.94595783 0.15087836 1 0 0.186747 0.189755 0 4.11011 0
75
+ C C42 1 0.01578606 0.04784083 0.72322044 1 0 0.090778 0.270376 0 3.953813 0
76
+ C C43 1 0.98425001 0.95215775 0.27676366 1 0 0.090512 0.26994 0 3.954467 0
77
+ C C44 1 0.10168142 0.90614820 0.68551195 1 0 -0.244514 -0.463648 0 3.950117 0
78
+ C C45 1 0.89830547 0.09383898 0.31449808 1 0 -0.244598 -0.463722 0 3.950301 0
79
+ C C46 1 0.80637618 0.52473930 0.28785752 1 0 0.207917 0.641062 0 4.108058 0
80
+ C C47 1 0.19362461 0.47525965 0.71214556 1 0 0.207949 0.641086 0 4.108021 0
81
+ C C48 1 0.65073682 0.47883174 0.29761022 1 0 -0.163422 -0.294722 0 3.895032 0
82
+ C C49 1 0.34926500 0.52116745 0.70238890 1 0 -0.163395 -0.294665 0 3.894932 0
83
+ C C50 1 0.54950462 0.43101705 0.47467689 1 0 -0.16971 -0.121896 0 3.910448 0
84
+ C C51 1 0.45049851 0.56897983 0.52532145 1 0 -0.16976 -0.121954 0 3.910466 0
85
+ N N52 1 0.80769967 0.19195068 0.86860636 1 0 -0.371532 -0.411024 0 3.448932 0
86
+ N N53 1 0.19230194 0.80804903 0.13138659 1 0 -0.37157 -0.411138 0 3.448874 0
87
+ N N54 1 0.82001270 0.93006197 0.97205614 1 0 -0.368449 -0.283364 0 3.576875 0
88
+ N N55 1 0.17998735 0.06994344 0.02793780 1 0 -0.368583 -0.283676 0 3.576977 0
89
+ O O56 1 0.31461462 0.42590832 0.20746370 1 0 -0.322616 -0.544113 0 2.289099 0
90
+ O O57 1 0.68538911 0.57409537 0.79253356 1 0 -0.322708 -0.54427 0 2.288791 0
91
+ O O58 1 0.19894051 0.21021608 0.34157558 1 0 -0.326564 -0.574377 0 2.297824 0
92
+ O O59 1 0.80105244 0.78980499 0.65841385 1 0 -0.326571 -0.574444 0 2.297789 0
93
+ O O60 1 0.06609962 0.18603556 0.63892209 1 0 -0.33549 -0.46223 0 2.466246 0
94
+ O O61 1 0.93388834 0.81394897 0.36107762 1 0 -0.33562 -0.462362 0 2.466142 0
95
+ O O62 1 0.87512220 0.47892992 0.42478441 1 0 -0.337654 -0.58084 0 2.362996 0
96
+ O O63 1 0.12488011 0.52106344 0.57521644 1 0 -0.33771 -0.580888 0 2.363012 0
97
+ O O64 1 0.87439479 0.59981431 0.14029765 1 0 -0.326647 -0.569585 0 2.162768 0
98
+ O O65 1 0.12560462 0.40018620 0.85970162 1 0 -0.326631 -0.569559 0 2.162814 0
qmof_database/relaxed_structures/qmof-2a3ee68.cif ADDED
@@ -0,0 +1,95 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_TbH5C6N2O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.70412497
5
+ _cell_length_b 9.70415134
6
+ _cell_length_c 9.70412935
7
+ _cell_angle_alpha 79.56879192
8
+ _cell_angle_beta 79.56887432
9
+ _cell_angle_gamma 79.56831257
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural TbH5C6N2O7
12
+ _chemical_formula_sum 'Tb3 H15 C18 N6 O21'
13
+ _cell_volume 873.43561144
14
+ _cell_formula_units_Z 3
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_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
+ Tb Tb0 1 0.50000255 0.99089732 0.00910747 1 0 1.509064 2.00511 0 2.203668 0
34
+ Tb Tb1 1 0.00910953 0.49999883 0.99090007 1 0 1.509089 2.005141 0 2.203654 0
35
+ Tb Tb2 1 0.99089902 0.00910766 0.50000246 1 0 1.509064 2.005145 0 2.203647 0
36
+ H H3 1 0.58749722 0.41251039 0.99999838 1 0 0.126421 0.164688 0 0.987284 0
37
+ H H4 1 0.99999817 0.58749455 0.41251438 1 0 0.126421 0.164732 0 0.987296 0
38
+ H H5 1 0.41251352 0.99999768 0.58749799 1 0 0.126396 0.16472 0 0.987246 0
39
+ H H6 1 0.23430856 0.14512211 0.92509779 1 0 0.304664 0.405457 0 0.920455 0
40
+ H H7 1 0.92509642 0.23430831 0.14512506 1 0 0.304681 0.405543 0 0.920342 0
41
+ H H8 1 0.14512411 0.92509487 0.23430978 1 0 0.304664 0.405495 0 0.920401 0
42
+ H H9 1 0.07490883 0.85487958 0.76569867 1 0 0.304702 0.405569 0 0.920302 0
43
+ H H10 1 0.85488083 0.76569647 0.07490932 1 0 0.304689 0.405526 0 0.92036 0
44
+ H H11 1 0.76569736 0.07490525 0.85488275 1 0 0.304673 0.405517 0 0.920379 0
45
+ H H12 1 0.23270109 0.97614557 0.93667338 1 0 0.297192 0.392221 0 0.947784 0
46
+ H H13 1 0.93667301 0.23269859 0.97614770 1 0 0.297193 0.392223 0 0.947784 0
47
+ H H14 1 0.97614672 0.93667192 0.23269999 1 0 0.29719 0.392228 0 0.947785 0
48
+ H H15 1 0.06333166 0.02385724 0.76730716 1 0 0.29722 0.392202 0 0.947826 0
49
+ H H16 1 0.02385844 0.76730449 0.06333265 1 0 0.297206 0.392179 0 0.947863 0
50
+ H H17 1 0.76730695 0.06333090 0.02385973 1 0 0.297232 0.392219 0 0.947802 0
51
+ C C18 1 0.33039412 0.33424714 0.99846896 1 0 0.245127 0.612585 0 4.151836 0
52
+ C C19 1 0.99846371 0.33039163 0.33424921 1 0 0.245167 0.612656 0 4.151688 0
53
+ C C20 1 0.33424729 0.99846082 0.33039042 1 0 0.245212 0.612692 0 4.151513 0
54
+ C C21 1 0.00154360 0.66575445 0.66961219 1 0 0.245096 0.612573 0 4.152007 0
55
+ C C22 1 0.66575636 0.66961154 0.00153991 1 0 0.245094 0.612648 0 4.151849 0
56
+ C C23 1 0.66961344 0.00153888 0.66575749 1 0 0.245085 0.6126 0 4.15169 0
57
+ C C24 1 0.36128396 0.48060418 0.00134748 1 0 0.132882 0.173626 0 4.020591 0
58
+ C C25 1 0.00134194 0.36128181 0.48060701 1 0 0.133006 0.173732 0 4.020418 0
59
+ C C26 1 0.48060641 0.00134026 0.36128177 1 0 0.133046 0.173753 0 4.020389 0
60
+ C C27 1 0.99866136 0.51940033 0.63872153 1 0 0.133147 0.173926 0 4.020319 0
61
+ C C28 1 0.51940303 0.63872001 0.99865989 1 0 0.133122 0.173795 0 4.020596 0
62
+ C C29 1 0.63872045 0.99866000 0.51940139 1 0 0.133101 0.173912 0 4.020365 0
63
+ C C30 1 0.50000894 0.49999702 0.00000257 1 0 -0.085797 -0.231208 0 3.903485 0
64
+ C C31 1 0.00000028 0.50000664 0.49999937 1 0 -0.085886 -0.231439 0 3.903304 0
65
+ C C32 1 0.49999851 0.99999835 0.50000794 1 0 -0.085876 -0.231464 0 3.90339 0
66
+ C C33 1 0.27811777 0.72188705 0.00000257 1 0 0.341873 0.664107 0 4.053368 0
67
+ C C34 1 0.00000359 0.27811652 0.72188656 1 0 0.341998 0.664293 0 4.05306 0
68
+ C C35 1 0.72188727 0.00000463 0.27811733 1 0 0.342024 0.664318 0 4.052921 0
69
+ N N36 1 0.25166143 0.58654080 0.00000015 1 0 -0.363567 -0.499604 0 3.303068 0
70
+ N N37 1 0.99999939 0.25166035 0.58654257 1 0 -0.363638 -0.499682 0 3.303115 0
71
+ N N38 1 0.58654359 0.99999970 0.25165985 1 0 -0.363603 -0.499647 0 3.303097 0
72
+ N N39 1 0.00000702 0.41346394 0.74834359 1 0 -0.363573 -0.499615 0 3.302962 0
73
+ N N40 1 0.41346563 0.74834180 0.00000714 1 0 -0.363501 -0.499506 0 3.303146 0
74
+ N N41 1 0.74834367 0.00000916 0.41346538 1 0 -0.363553 -0.499646 0 3.302972 0
75
+ O O42 1 0.42576499 0.23130798 0.02626414 1 0 -0.377803 -0.610037 0 2.28776 0
76
+ O O43 1 0.02625470 0.42576638 0.23131422 1 0 -0.377789 -0.610017 0 2.287755 0
77
+ O O44 1 0.23131119 0.02625281 0.42576171 1 0 -0.377821 -0.610018 0 2.287748 0
78
+ O O45 1 0.97375327 0.76869211 0.57424114 1 0 -0.377747 -0.610003 0 2.287876 0
79
+ O O46 1 0.76869442 0.57423848 0.97375067 1 0 -0.377755 -0.610031 0 2.287673 0
80
+ O O47 1 0.57424294 0.97374776 0.76869483 1 0 -0.377759 -0.609996 0 2.287714 0
81
+ O O48 1 0.21093443 0.32599633 0.96513791 1 0 -0.375331 -0.647838 0 2.324016 0
82
+ O O49 1 0.96513877 0.21093087 0.32599589 1 0 -0.375342 -0.647886 0 2.323897 0
83
+ O O50 1 0.32599430 0.96513277 0.21092718 1 0 -0.375362 -0.647911 0 2.323763 0
84
+ O O51 1 0.03487157 0.67400564 0.78907270 1 0 -0.375323 -0.647859 0 2.323949 0
85
+ O O52 1 0.67400762 0.78906922 0.03487114 1 0 -0.375329 -0.647886 0 2.324008 0
86
+ O O53 1 0.78907338 0.03486644 0.67401056 1 0 -0.375315 -0.647884 0 2.323954 0
87
+ O O54 1 0.17549708 0.82450774 0.00000350 1 0 -0.29087 -0.541775 0 2.186953 0
88
+ O O55 1 0.00000427 0.17549522 0.82450882 1 0 -0.290938 -0.541863 0 2.186884 0
89
+ O O56 1 0.82450961 0.00001054 0.17549584 1 0 -0.290997 -0.541887 0 2.186806 0
90
+ O O57 1 0.29241199 0.05394842 0.90621582 1 0 -0.663687 -0.857006 0 2.100031 0
91
+ O O58 1 0.90621643 0.29241232 0.05394987 1 0 -0.663704 -0.857099 0 2.099907 0
92
+ O O59 1 0.05394906 0.90621546 0.29241296 1 0 -0.663673 -0.857048 0 2.09996 0
93
+ O O60 1 0.09379080 0.94605400 0.70759508 1 0 -0.663756 -0.857137 0 2.099823 0
94
+ O O61 1 0.94605633 0.70759320 0.09379108 1 0 -0.663731 -0.857058 0 2.099894 0
95
+ O O62 1 0.70759455 0.09379061 0.94605667 1 0 -0.663714 -0.857081 0 2.099838 0
qmof_database/relaxed_structures/qmof-2d513b1.cif ADDED
@@ -0,0 +1,147 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH5C7NO5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.37540107
5
+ _cell_length_b 14.18898081
6
+ _cell_length_c 14.19146648
7
+ _cell_angle_alpha 117.07108444
8
+ _cell_angle_beta 99.98321024
9
+ _cell_angle_gamma 99.97575572
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH5C7NO5
12
+ _chemical_formula_sum 'Mn6 H30 C42 N6 O30'
13
+ _cell_volume 1247.41189644
14
+ _cell_formula_units_Z 6
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Mn Mn0 1 0.45646164 0.72829316 0.83436754 1 1.565236 4.479875 0.612106 1.047499 4.616579 2.358771 4.424
35
+ Mn Mn1 1 0.72844978 0.10603465 0.27164675 1 1.567044 4.478825 0.612845 1.048461 4.615949 2.357953 4.423
36
+ Mn Mn2 1 0.62217579 0.16560546 0.89395833 1 1.563174 4.479693 0.612507 1.047672 4.617262 2.358691 4.423
37
+ Mn Mn3 1 0.54354123 0.27170753 0.16563268 1 1.565234 4.479868 0.612121 1.047531 4.616564 2.35869 4.424
38
+ Mn Mn4 1 0.27154758 0.89396603 0.72835368 1 1.567009 4.478834 0.612865 1.048499 4.615965 2.35788 4.423
39
+ Mn Mn5 1 0.37782844 0.83439522 0.10604484 1 1.563209 4.479663 0.612458 1.047633 4.617222 2.35873 4.423
40
+ H H6 1 0.55213056 0.44130595 0.75364328 1 0.114909 0.000632 0.133927 0.123872 0.000172 0.980425 0.0
41
+ H H7 1 0.11087841 0.31237033 0.55860067 1 0.142903 0.000566 0.134668 0.123903 0.00017 0.981373 0.0
42
+ H H8 1 0.79831500 0.24617411 0.68775105 1 0.119131 0.000637 0.133804 0.12273 0.000182 0.981786 0.0
43
+ H H9 1 0.44787190 0.55869390 0.24635654 1 0.114896 0.000632 0.13394 0.123891 0.000172 0.980399 0.0
44
+ H H10 1 0.88912170 0.68763036 0.44140141 1 0.142906 0.000566 0.134666 0.123909 0.00017 0.981377 0.0
45
+ H H11 1 0.20168373 0.75382657 0.31224951 1 0.119139 0.000637 0.133815 0.122725 0.000182 0.981752 0.0
46
+ H H12 1 0.55715181 0.29715953 0.56400057 1 0.127879 0.000579 0.112941 0.123862 -6.3e-05 1.009165 0.0
47
+ H H13 1 0.26013447 0.26689828 0.70272214 1 0.129486 0.000569 0.112281 0.123533 -7.8e-05 1.009539 0.0
48
+ H H14 1 0.99293029 0.43578955 0.73318107 1 0.101679 0.00057 0.11265 0.122871 -7.9e-05 1.010229 0.0
49
+ H H15 1 0.44284926 0.70284033 0.43599912 1 0.127905 0.000579 0.112938 0.123861 -6.4e-05 1.009154 0.0
50
+ H H16 1 0.73986564 0.73310240 0.29727925 1 0.129529 0.000569 0.112296 0.123579 -7.8e-05 1.009494 0.0
51
+ H H17 1 0.00706982 0.56421114 0.26681961 1 0.101684 0.00057 0.112644 0.122848 -7.9e-05 1.010247 0.0
52
+ H H18 1 0.81003060 0.56488329 0.51813467 1 0.10717 0.000485 0.114518 0.121953 -0.000191 1.001737 0.0
53
+ H H19 1 0.24497648 0.95314029 0.43504443 1 0.110892 0.000498 0.114753 0.123323 -0.000178 1.000657 0.0
54
+ H H20 1 0.29207762 0.48188482 0.04679610 1 0.123576 0.000475 0.114794 0.123229 -0.00019 1.000262 0.0
55
+ H H21 1 0.18996774 0.43511657 0.48186336 1 0.107183 0.000485 0.114504 0.121944 -0.000191 1.00179 0.0
56
+ H H22 1 0.75502403 0.04686123 0.56495807 1 0.110873 0.000498 0.11477 0.12333 -0.000178 1.000631 0.0
57
+ H H23 1 0.70792484 0.51811504 0.95320301 1 0.123568 0.000475 0.114797 0.123219 -0.00019 1.000324 0.0
58
+ H H24 1 0.80510960 0.69758069 0.70959788 1 0.182113 0.000582 0.13386 0.126908 -0.000302 1.03137 0.0
59
+ H H25 1 0.10740119 0.01192548 0.30235408 1 0.169519 0.000621 0.133678 0.127009 -0.000303 1.031567 0.0
60
+ H H26 1 0.09563362 0.29041972 0.98809907 1 0.179282 0.000572 0.133813 0.126833 -0.000316 1.031319 0.0
61
+ H H27 1 0.19489148 0.30241917 0.29040110 1 0.182106 0.000582 0.133868 0.126909 -0.000302 1.031364 0.0
62
+ H H28 1 0.89259630 0.98807272 0.69764453 1 0.169507 0.000621 0.133661 0.126997 -0.000303 1.031655 0.0
63
+ H H29 1 0.90437022 0.70958013 0.01190017 1 0.179272 0.000572 0.133793 0.126772 -0.000315 1.031324 0.0
64
+ H H30 1 0.86055198 0.86025173 0.01129853 1 0.151695 0.004753 0.117651 0.024867 0.002303 1.039161 0.002
65
+ H H31 1 0.00041898 0.15098316 0.13966543 1 0.135925 0.004797 0.117497 0.025123 0.002286 1.037746 0.002
66
+ H H32 1 0.84900420 0.98867558 0.84901894 1 0.154667 0.004719 0.117418 0.025859 0.002284 1.037591 0.002
67
+ H H33 1 0.13944538 0.13974895 0.98870049 1 0.151544 0.004754 0.11764 0.024825 0.002303 1.039194 0.002
68
+ H H34 1 0.99958388 0.84901752 0.86033550 1 0.135948 0.004797 0.11751 0.025126 0.002286 1.037718 0.002
69
+ H H35 1 0.15099220 0.01132593 0.15098177 1 0.154659 0.00472 0.117425 0.025894 0.002283 1.037568 0.002
70
+ C C36 1 0.66926337 0.33656344 0.41001708 1 1.616297 0.024551 0.21924 0.581444 0.023588 4.215712 0.018
71
+ C C37 1 0.33264779 0.07345737 0.66336183 1 1.607804 0.02472 0.220502 0.585851 0.023639 4.208694 0.018
72
+ C C38 1 0.25914564 0.58986305 0.92644962 1 1.608935 0.024743 0.220091 0.585336 0.02363 4.206759 0.018
73
+ C C39 1 0.33073414 0.66343476 0.58997942 1 1.616544 0.024549 0.219221 0.581575 0.023588 4.215547 0.018
74
+ C C40 1 0.66735135 0.92654414 0.33664055 1 1.608015 0.024718 0.220502 0.585866 0.023638 4.208668 0.018
75
+ C C41 1 0.74085585 0.41013764 0.07355048 1 1.608916 0.024745 0.220098 0.585271 0.023632 4.206834 0.018
76
+ C C42 1 0.60950204 0.46140094 0.69735339 1 0.362756 0.031609 0.037279 -0.05227 0.024714 3.877028 0.018
77
+ C C43 1 0.14812561 0.23596201 0.53851090 1 0.296767 0.031926 0.03675 -0.052399 0.02482 3.877876 0.018
78
+ C C44 1 0.91205085 0.30248875 0.76411778 1 0.32152 0.031826 0.038183 -0.050281 0.024774 3.874865 0.018
79
+ C C45 1 0.39050042 0.53859892 0.30264643 1 0.362509 0.031612 0.037246 -0.052293 0.024715 3.877021 0.018
80
+ C C46 1 0.85187450 0.76403867 0.46148978 1 0.296236 0.031921 0.036744 -0.052429 0.024817 3.87798 0.018
81
+ C C47 1 0.08794885 0.69751110 0.23588108 1 0.32153 0.031828 0.038184 -0.050279 0.024776 3.874831 0.018
82
+ C C48 1 0.68140361 0.41991866 0.52552826 1 -0.034831 0.049557 -0.011144 -0.024084 0.038379 3.969754 0.03
83
+ C C49 1 0.26155063 0.10559310 0.57999267 1 0.024259 0.049487 -0.010389 -0.024631 0.038438 3.968271 0.03
84
+ C C50 1 0.15589868 0.47437292 0.89441136 1 -0.001792 0.049566 -0.010418 -0.025189 0.038486 3.967371 0.03
85
+ C C51 1 0.31859568 0.58008037 0.47447019 1 -0.03487 0.049557 -0.011119 -0.024046 0.038378 3.969809 0.03
86
+ C C52 1 0.73845085 0.89440759 0.42000883 1 0.02403 0.049485 -0.010394 -0.024613 0.038435 3.968393 0.03
87
+ C C53 1 0.84410240 0.52562694 0.10558833 1 -0.00157 0.04957 -0.010457 -0.025226 0.038488 3.967498 0.03
88
+ C C54 1 0.61230325 0.38509023 0.59387124 1 -0.017864 -0.002788 -0.078307 -0.130109 -0.003563 4.013364 -0.004
89
+ C C55 1 0.22731422 0.20879904 0.61480687 1 0.018203 -0.002909 -0.077896 -0.129707 -0.00358 4.013498 -0.004
90
+ C C56 1 0.01830951 0.40597806 0.79126981 1 0.006662 -0.002845 -0.078322 -0.128512 -0.003571 4.011309 -0.004
91
+ C C57 1 0.38769246 0.61490715 0.40612683 1 -0.01761 -0.00279 -0.078304 -0.130138 -0.003563 4.013446 -0.004
92
+ C C58 1 0.77268629 0.79120247 0.38519634 1 0.018701 -0.002908 -0.077889 -0.129743 -0.00358 4.013554 -0.004
93
+ C C59 1 0.98169020 0.59402180 0.20872905 1 0.006675 -0.002845 -0.07832 -0.128482 -0.00357 4.011261 -0.004
94
+ C C60 1 0.75391179 0.53369755 0.56773549 1 0.118343 -0.003175 -0.067028 -0.100101 -0.004021 3.966085 -0.004
95
+ C C61 1 0.22017923 0.03397598 0.46622345 1 0.006261 -0.002857 -0.067419 -0.10127 -0.003917 3.965365 -0.004
96
+ C C62 1 0.18627436 0.43222830 0.96601770 1 0.044475 -0.002935 -0.067845 -0.102424 -0.004019 3.966082 -0.004
97
+ C C63 1 0.24608654 0.46630231 0.43226324 1 0.08036 -0.003049 -0.067024 -0.100115 -0.00402 3.966243 -0.004
98
+ C C64 1 0.77981951 0.96602470 0.53377710 1 0.006292 -0.002858 -0.067397 -0.10121 -0.003919 3.965354 -0.004
99
+ C C65 1 0.81372769 0.56777073 0.03398100 1 0.043865 -0.002934 -0.067833 -0.102451 -0.004018 3.96623 -0.004
100
+ C C66 1 0.75439655 0.60838128 0.67278282 1 0.301479 0.033371 0.04603 -0.03072 0.025839 3.81492 0.019
101
+ C C67 1 0.14595384 0.06432714 0.39154552 1 0.353291 0.033199 0.045053 -0.033653 0.02585 3.814325 0.019
102
+ C C68 1 0.08167801 0.32718911 0.93569646 1 0.36456 0.033162 0.0456 -0.030997 0.025874 3.815069 0.019
103
+ C C69 1 0.24560316 0.39161858 0.32721604 1 0.339778 0.033245 0.046047 -0.030672 0.02584 3.814926 0.019
104
+ C C70 1 0.85404681 0.93567189 0.60845727 1 0.353322 0.033204 0.045052 -0.033688 0.025853 3.814397 0.019
105
+ C C71 1 0.91832445 0.67281075 0.06430265 1 0.364937 0.033165 0.045643 -0.030862 0.025875 3.814935 0.019
106
+ C C72 1 0.76125743 0.89172448 0.06009048 1 1.502456 0.023468 0.168083 0.509436 0.02148 4.136092 0.019
107
+ C C73 1 0.86959927 0.16831022 0.10821781 1 1.517502 0.023379 0.169064 0.511443 0.021434 4.134495 0.019
108
+ C C74 1 0.70084120 0.93988381 0.83162771 1 1.49888 0.023508 0.166998 0.506938 0.021529 4.133765 0.019
109
+ C C75 1 0.23874269 0.10827620 0.93990949 1 1.502602 0.023468 0.168107 0.509524 0.02148 4.136156 0.019
110
+ C C76 1 0.13040277 0.83168881 0.89178159 1 1.517522 0.023378 0.169107 0.511537 0.021434 4.134378 0.019
111
+ C C77 1 0.29915699 0.06011852 0.16837284 1 1.498928 0.023507 0.166991 0.506911 0.021527 4.133745 0.019
112
+ N N78 1 0.67952709 0.57195687 0.73592861 1 -0.644277 0.018952 -0.106569 0.331071 0.013434 3.937554 0.015
113
+ N N79 1 0.10760710 0.16395170 0.42797770 1 -0.624413 0.018928 -0.10644 0.332989 0.013489 3.932022 0.015
114
+ N N80 1 0.94362322 0.26398012 0.83611690 1 -0.636104 0.018917 -0.106776 0.331072 0.013426 3.935706 0.015
115
+ N N81 1 0.32047357 0.42804216 0.26407067 1 -0.644573 0.018955 -0.106536 0.331091 0.013436 3.937588 0.015
116
+ N N82 1 0.89239218 0.83604733 0.57202285 1 -0.624404 0.018927 -0.106443 0.333003 0.013489 3.932005 0.015
117
+ N N83 1 0.05637647 0.73601974 0.16388337 1 -0.636123 0.018921 -0.106779 0.33106 0.01343 3.9357 0.015
118
+ O O84 1 0.66804426 0.37003506 0.34061215 1 -1.196126 0.071056 -0.30921 -0.561944 0.050927 2.298748 0.036
119
+ O O85 1 0.29783147 0.97054744 0.62992158 1 -1.189976 0.071082 -0.30972 -0.56392 0.051003 2.295284 0.036
120
+ O O86 1 0.32716836 0.65940549 0.02933889 1 -1.196037 0.071164 -0.309046 -0.562765 0.051052 2.294342 0.036
121
+ O O87 1 0.33195544 0.62996479 0.65938741 1 -1.196098 0.071052 -0.309203 -0.562025 0.050928 2.298716 0.036
122
+ O O88 1 0.70216725 0.02945324 0.37008038 1 -1.190039 0.071083 -0.309743 -0.563957 0.051002 2.295309 0.036
123
+ O O89 1 0.67282900 0.34059520 0.97066225 1 -1.196016 0.071165 -0.309055 -0.562714 0.051052 2.294362 0.036
124
+ O O90 1 0.58193212 0.83793253 0.01423483 1 -1.217096 0.105312 -0.300606 -0.540467 0.078055 2.486569 0.045
125
+ O O91 1 0.74417122 0.17631039 0.16205754 1 -1.220726 0.105196 -0.300474 -0.541801 0.077983 2.487174 0.045
126
+ O O92 1 0.56744308 0.98575703 0.82364315 1 -1.218386 0.105281 -0.299378 -0.539037 0.078044 2.485831 0.045
127
+ O O93 1 0.41806716 0.16206650 0.98576643 1 -1.217028 0.105298 -0.300637 -0.540567 0.078059 2.486641 0.045
128
+ O O94 1 0.25583027 0.82369029 0.83794186 1 -1.220757 0.105195 -0.300509 -0.541856 0.077983 2.487164 0.045
129
+ O O95 1 0.43255525 0.01424283 0.17635558 1 -1.218384 0.105285 -0.299414 -0.53912 0.078049 2.485785 0.045
130
+ O O96 1 0.66866504 0.64338763 0.83345902 1 -0.64658 0.026307 -0.221431 -0.473528 0.014797 2.08315 -0.002
131
+ O O97 1 0.02538650 0.19007861 0.35656222 1 -0.644934 0.02653 -0.221194 -0.473303 0.014797 2.081091 -0.002
132
+ O O98 1 0.83523413 0.16644848 0.81003398 1 -0.641705 0.0262 -0.221324 -0.473279 0.014697 2.082332 -0.002
133
+ O O99 1 0.33133701 0.35661141 0.16653968 1 -0.646603 0.026304 -0.221467 -0.473575 0.014796 2.083179 -0.002
134
+ O O100 1 0.97461181 0.80992124 0.64343933 1 -0.644959 0.026535 -0.2212 -0.47331 0.014798 2.081008 -0.002
135
+ O O101 1 0.16476599 0.83355220 0.18996600 1 -0.64171 0.026197 -0.22133 -0.473277 0.014693 2.08232 -0.002
136
+ O O102 1 0.65732507 0.23881662 0.39128198 1 -1.187958 0.073466 -0.308902 -0.559331 0.052672 2.324664 0.037
137
+ O O103 1 0.41841270 0.15250066 0.76111387 1 -1.197238 0.073396 -0.309237 -0.561073 0.052627 2.322743 0.037
138
+ O O104 1 0.26592578 0.60849635 0.84738477 1 -1.190164 0.073457 -0.309479 -0.561108 0.05264 2.322391 0.037
139
+ O O105 1 0.34266830 0.76118159 0.60871484 1 -1.188144 0.073457 -0.308905 -0.559419 0.052673 2.324633 0.037
140
+ O O106 1 0.58159016 0.84750003 0.23888847 1 -1.197227 0.073402 -0.309195 -0.561034 0.052624 2.32274 0.037
141
+ O O107 1 0.73407571 0.39150434 0.15261604 1 -1.190171 0.073462 -0.3095 -0.561109 0.052643 2.322367 0.037
142
+ O O108 1 0.83143704 0.97534629 0.15477524 1 -1.205574 0.061598 -0.293302 -0.518927 0.044973 2.394689 0.03
143
+ O O109 1 0.85602149 0.17932166 0.02459036 1 -1.201994 0.061676 -0.293723 -0.5199 0.045134 2.394658 0.031
144
+ O O110 1 0.67619826 0.84519883 0.82055481 1 -1.202991 0.061487 -0.293008 -0.51832 0.044964 2.39552 0.03
145
+ O O111 1 0.16856266 0.02465357 0.84522502 1 -1.205574 0.061601 -0.293283 -0.518916 0.044975 2.394682 0.03
146
+ O O112 1 0.14398234 0.82067820 0.97541099 1 -1.201988 0.061671 -0.293745 -0.51996 0.045134 2.394595 0.031
147
+ O O113 1 0.32380047 0.15480185 0.17944574 1 -1.203051 0.061486 -0.292971 -0.518279 0.044962 2.395657 0.03
qmof_database/relaxed_structures/qmof-33426df.cif ADDED
@@ -0,0 +1,91 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH6C13N(OF)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.21121815
5
+ _cell_length_b 10.98952052
6
+ _cell_length_c 11.25741526
7
+ _cell_angle_alpha 88.19540281
8
+ _cell_angle_beta 84.04165417
9
+ _cell_angle_gamma 81.69374621
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH6C13N(OF)4
12
+ _chemical_formula_sum 'Zn2 H12 C26 N2 O8 F8'
13
+ _cell_volume 1243.08720430
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 0.36088529 0.51552748 0.49280471 1 1.292274 0 0.67059 0.855942 0 2.420237 0
35
+ Zn Zn1 1 0.63912089 0.48447108 0.50720422 1 1.293057 0 0.670606 0.855924 0 2.419999 0
36
+ H H2 1 0.39892482 0.77554477 0.32254614 1 0.150957 0 0.111247 0.153729 0 1.017019 0
37
+ H H3 1 0.94789928 0.71531355 0.46099748 1 0.055791 0 0.112686 0.152916 0 0.976559 0
38
+ H H4 1 0.93053058 0.63339938 0.33092808 1 0.078005 0 0.118175 0.169535 0 0.954373 0
39
+ H H5 1 0.78981377 0.67525786 0.43695731 1 0.132091 0 0.113644 0.185655 0 1.005596 0
40
+ H H6 1 0.60106358 0.22446122 0.67745084 1 0.150759 0 0.111264 0.15372 0 1.01701 0
41
+ H H7 1 0.32395306 0.47008322 0.90005688 1 0.123592 0 0.116475 0.158523 0 0.984482 0
42
+ H H8 1 0.67604894 0.52991721 0.09994703 1 0.123304 0 0.116493 0.1585 0 0.984535 0
43
+ H H9 1 0.13094781 0.61809859 0.42462613 1 0.426269 0 0.311602 0.287658 0 0.934405 0
44
+ H H10 1 0.86906005 0.38190181 0.57538704 1 0.426217 0 0.311601 0.287585 0 0.934515 0
45
+ H H11 1 0.05209952 0.28468230 0.53899885 1 0.056004 0 0.112648 0.152891 0 0.976532 0
46
+ H H12 1 0.21018669 0.32472695 0.56304096 1 0.132069 0 0.113658 0.185619 0 1.005614 0
47
+ H H13 1 0.06947498 0.36659095 0.66906514 1 0.078018 0 0.118157 0.169532 0 0.954491 0
48
+ C C14 1 0.55172460 0.52834151 0.27084371 1 1.59821 0 0.210976 0.661329 0 4.172012 0
49
+ C C15 1 0.52516403 0.26109515 0.47475678 1 1.613718 0 0.214445 0.601884 0 4.209639 0
50
+ C C16 1 0.41717142 0.87061531 0.31114436 1 0.054602 0 -0.110933 -0.268189 0 3.977668 0
51
+ C C17 1 0.58282544 0.12938699 0.68884663 1 0.054514 0 -0.11103 -0.268245 0 3.977697 0
52
+ C C18 1 0.39728867 0.92967295 0.20469363 1 0.452453 0 0.089253 0.20539 0 4.137811 0
53
+ C C19 1 0.60272227 0.07032749 0.79529527 1 0.452963 0 0.08925 0.205368 0 4.137844 0
54
+ C C20 1 0.42080805 0.05298786 0.18392775 1 0.56095 0 0.081256 0.059352 0 4.124878 0
55
+ C C21 1 0.57920456 0.94700797 0.81606291 1 0.560994 0 0.081161 0.059354 0 4.12499 0
56
+ C C22 1 0.46284747 0.11533764 0.27347617 1 0.538348 0 0.092833 0.141338 0 4.058326 0
57
+ C C23 1 0.53715292 0.88466098 0.72651283 1 0.538646 0 0.092789 0.141105 0 4.058516 0
58
+ C C24 1 0.48031929 0.06129892 0.38892701 1 0.068313 0 -0.013625 -0.047892 0 4.021395 0
59
+ C C25 1 0.44828314 0.47165981 0.72916500 1 1.598044 0 0.21104 0.661363 0 4.171973 0
60
+ C C26 1 0.51967631 0.93870522 0.61106582 1 0.068261 0 -0.013533 -0.047494 0 4.021173 0
61
+ C C27 1 0.45859147 0.93436820 0.40626421 1 -0.027243 0 -0.00224 0.089974 0 3.986554 0
62
+ C C28 1 0.54140481 0.06563134 0.59373046 1 -0.027125 0 -0.002328 0.089683 0 3.986702 0
63
+ C C29 1 0.51947124 0.12486277 0.48285829 1 0.017977 0 -0.006828 -0.085567 0 3.876833 0
64
+ C C30 1 0.48052660 0.87513953 0.51713528 1 0.017856 0 -0.006794 -0.085714 0 3.876797 0
65
+ C C31 1 0.10289057 0.35598043 0.57329316 1 -0.061976 0 -0.224895 -0.4725 0 3.902209 0
66
+ C C32 1 0.89711327 0.64400805 0.42670382 1 -0.062375 0 -0.224967 -0.472602 0 3.902029 0
67
+ C C33 1 0.57509715 0.52480651 0.13934967 1 0.08448 0 -0.104192 -0.344944 0 3.881814 0
68
+ C C34 1 0.42490723 0.47520402 0.86065819 1 0.084414 0 -0.104138 -0.344973 0 3.882003 0
69
+ C C35 1 0.48554095 0.50613766 0.06445262 1 0.473333 0 0.108093 0.23062 0 4.082462 0
70
+ C C36 1 0.51445457 0.49387931 0.93555674 1 0.42061 0 0.108128 0.230769 0 4.082609 0
71
+ C C37 1 0.92863179 0.52438922 0.49162450 1 0.673633 0 0.184521 0.337339 0 3.87536 0
72
+ C C38 1 0.07137020 0.47559834 0.50837711 1 0.704901 0 0.184615 0.337427 0 3.87484 0
73
+ C C39 1 0.47483842 0.73890253 0.52524096 1 1.613789 0 0.214386 0.601818 0 4.209768 0
74
+ N N40 1 0.83576981 0.46253330 0.53273845 1 -1.186696 0 -0.445102 -0.43721 0 3.201044 0
75
+ N N41 1 0.16424287 0.53746802 0.46726627 1 -1.185755 0 -0.445183 -0.437383 0 3.2004 0
76
+ O O42 1 0.43228204 0.54714065 0.31975284 1 -1.162035 0 -0.323556 -0.567541 0 2.326372 0
77
+ O O43 1 0.56772582 0.45285332 0.68025606 1 -1.162089 0 -0.323573 -0.56744 0 2.326288 0
78
+ O O44 1 0.65647165 0.51116354 0.32549209 1 -1.161507 0 -0.321238 -0.544801 0 2.257066 0
79
+ O O45 1 0.34353554 0.48883503 0.67451407 1 -1.161271 0 -0.321249 -0.544865 0 2.257004 0
80
+ O O46 1 0.36309551 0.70191423 0.52435489 1 -1.148047 0 -0.316879 -0.541168 0 2.282794 0
81
+ O O47 1 0.63690539 0.29808713 0.47564377 1 -1.148075 0 -0.316894 -0.541209 0 2.282741 0
82
+ O O48 1 0.58768719 0.67228302 0.52498086 1 -1.169586 0 -0.310696 -0.558454 0 2.364004 0
83
+ O O49 1 0.41231188 0.32771742 0.47501887 1 -1.169485 0 -0.310692 -0.558431 0 2.363846 0
84
+ F F50 1 0.59624709 0.89304321 0.92372481 1 -0.609257 0 -0.090361 -0.098345 0 1.391438 0
85
+ F F51 1 0.40377372 0.10695078 0.07625806 1 -0.609357 0 -0.090459 -0.098442 0 1.391423 0
86
+ F F52 1 0.35476647 0.87228453 0.11415440 1 -0.619389 0 -0.099814 -0.123347 0 1.335909 0
87
+ F F53 1 0.64525084 0.12771315 0.88582691 1 -0.619588 0 -0.099717 -0.123245 0 1.336091 0
88
+ F F54 1 0.49118823 0.23041058 0.24775345 1 -0.616282 0 -0.079758 -0.089987 0 1.408437 0
89
+ F F55 1 0.50881073 0.76959079 0.75224005 1 -0.616335 0 -0.079738 -0.089933 0 1.408494 0
90
+ F F56 1 0.64196883 0.50571935 0.89681927 1 -0.622915 0 -0.085613 -0.111012 0 1.371152 0
91
+ F F57 1 0.35802598 0.49430865 0.10319605 1 -0.623033 0 -0.08557 -0.11091 0 1.371114 0
qmof_database/relaxed_structures/qmof-335b492.cif ADDED
@@ -0,0 +1,111 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_KHC8(N2O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.17748212
5
+ _cell_length_b 9.40114042
6
+ _cell_length_c 21.60396356
7
+ _cell_angle_alpha 89.99983970
8
+ _cell_angle_beta 95.68510253
9
+ _cell_angle_gamma 89.99981185
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural KHC8(N2O)2
12
+ _chemical_formula_sum 'K4 H4 C32 N16 O8'
13
+ _cell_volume 844.28129290
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ K K0 1 0.14870894 0.88573582 0.40313113 1 0 0.931234 0 0.424824 0 0 0.876886 0 0.62107 0 0 0.889066 0 0.601564 0 0 0.790591 0.86807 0 0.634508 0
49
+ K K1 1 0.14871463 0.61426396 0.90313174 1 0 0.931245 0 0.424809 0 0 0.876906 0 0.621049 0 0 0.889082 0 0.601546 0 0 0.790596 0.868088 0 0.634487 0
50
+ K K2 1 0.85129104 0.11426445 0.59686815 1 0 0.931247 0 0.424799 0 0 0.876906 0 0.621031 0 0 0.889081 0 0.601529 0 0 0.79059 0.86809 0 0.634468 0
51
+ K K3 1 0.85129019 0.38573525 0.09686854 1 0 0.931238 0 0.424815 0 0 0.876889 0 0.621052 0 0 0.889067 0 0.601548 0 0 0.79059 0.86807 0 0.63449 0
52
+ H H4 1 0.92961011 0.15065997 0.26908701 1 0 0.346192 0 0.857196 0 0 0.325648 0 0.919117 0 0 0.334836 0 0.911716 0 0 0.328343 0.318886 0 0.924744 0
53
+ H H5 1 0.92961147 0.34934064 0.76908679 1 0 0.34619 0 0.857199 0 0 0.32564 0 0.919128 0 0 0.334826 0 0.911729 0 0 0.328342 0.318878 0 0.924754 0
54
+ H H6 1 0.07039232 0.84934137 0.73091370 1 0 0.346179 0 0.857205 0 0 0.325625 0 0.919145 0 0 0.334812 0 0.911745 0 0 0.328337 0.318863 0 0.924772 0
55
+ H H7 1 0.07038855 0.65065644 0.23091387 1 0 0.34619 0 0.85729 0 0 0.325657 0 0.919212 0 0 0.334845 0 0.911812 0 0 0.328358 0.318891 0 0.924845 0
56
+ C C8 1 0.82485848 0.37633582 0.28065390 1 0 0.584632 0 3.836596 0 0 0.533774 0 4.135001 0 0 0.563451 0 4.136353 0 0 0.244624 0.513654 0 4.133476 0
57
+ C C9 1 0.82485686 0.12366487 0.78065391 1 0 0.584707 0 3.836602 0 0 0.53384 0 4.135017 0 0 0.563519 0 4.136369 0 0 0.244634 0.513717 0 4.133492 0
58
+ C C10 1 0.17514634 0.62366551 0.71934639 1 0 0.584586 0 3.836776 0 0 0.533795 0 4.135074 0 0 0.563476 0 4.136424 0 0 0.244615 0.513672 0 4.133548 0
59
+ C C11 1 0.17514556 0.87633328 0.21934634 1 0 0.584745 0 3.836654 0 0 0.533881 0 4.135063 0 0 0.563566 0 4.136408 0 0 0.244656 0.513757 0 4.133544 0
60
+ C C12 1 0.65476870 0.44378718 0.32878424 1 0 -0.250513 0 3.896352 0 0 -0.238523 0 4.14956 0 0 -0.255613 0 4.17092 0 0 -0.043069 -0.227229 0 4.135169 0
61
+ C C13 1 0.65476761 0.05621345 0.82878388 1 0 -0.250724 0 3.896495 0 0 -0.238686 0 4.149699 0 0 -0.255793 0 4.171074 0 0 -0.043098 -0.227379 0 4.135289 0
62
+ C C14 1 0.34523612 0.55621522 0.67121604 1 0 -0.250711 0 3.896507 0 0 -0.238699 0 4.149681 0 0 -0.255809 0 4.171055 0 0 -0.043067 -0.227395 0 4.135273 0
63
+ C C15 1 0.34523480 0.94378363 0.17121636 1 0 -0.25079 0 3.896494 0 0 -0.238744 0 4.149666 0 0 -0.255858 0 4.17105 0 0 -0.043072 -0.227437 0 4.135263 0
64
+ C C16 1 0.55819816 0.33923704 0.36914537 1 0 -0.017 0 3.779209 0 0 -0.026988 0 4.027956 0 0 -0.018995 0 4.045709 0 0 0.016138 -0.031861 0 4.015585 0
65
+ C C17 1 0.55819625 0.16076453 0.86914579 1 0 -0.01683 0 3.779112 0 0 -0.0269 0 4.027963 0 0 -0.01889 0 4.045708 0 0 0.016165 -0.031777 0 4.015588 0
66
+ C C18 1 0.44180424 0.66076536 0.63085442 1 0 -0.016822 0 3.779124 0 0 -0.026876 0 4.027955 0 0 -0.01887 0 4.045706 0 0 0.016156 -0.031752 0 4.015583 0
67
+ C C19 1 0.44180133 0.83923255 0.13085391 1 0 -0.016739 0 3.77914 0 0 -0.02678 0 4.027929 0 0 -0.018774 0 4.045687 0 0 0.016191 -0.03166 0 4.01556 0
68
+ C C20 1 0.67465369 0.19908169 0.34570471 1 0 0.578417 0 3.799286 0 0 0.534894 0 4.086902 0 0 0.563398 0 4.082982 0 0 0.262456 0.515288 0 4.08903 0
69
+ C C21 1 0.67465545 0.30091879 0.84570456 1 0 0.578285 0 3.799492 0 0 0.534779 0 4.087118 0 0 0.563275 0 4.083207 0 0 0.262394 0.515173 0 4.089244 0
70
+ C C22 1 0.32534391 0.80091964 0.65429545 1 0 0.578254 0 3.79951 0 0 0.53473 0 4.087169 0 0 0.563227 0 4.083258 0 0 0.262382 0.515124 0 4.089295 0
71
+ C C23 1 0.32534214 0.69907828 0.15429513 1 0 0.578216 0 3.799515 0 0 0.534696 0 4.08716 0 0 0.563188 0 4.083261 0 0 0.262409 0.51509 0 4.089286 0
72
+ C C24 1 0.62373615 0.59122462 0.33299465 1 0 0.336003 0 3.834807 0 0 0.319289 0 4.109162 0 0 0.334566 0 4.125277 0 0 0.186373 0.308687 0 4.099153 0
73
+ C C25 1 0.62373704 0.90877704 0.83299481 1 0 0.336173 0 3.83472 0 0 0.319457 0 4.109064 0 0 0.334743 0 4.125173 0 0 0.186441 0.30885 0 4.099052 0
74
+ C C26 1 0.37626386 0.40877778 0.66700555 1 0 0.336267 0 3.834702 0 0 0.319547 0 4.109043 0 0 0.334835 0 4.125153 0 0 0.186449 0.308941 0 4.099032 0
75
+ C C27 1 0.37626056 0.09122323 0.16700534 1 0 0.3362 0 3.834865 0 0 0.319468 0 4.109211 0 0 0.334757 0 4.125321 0 0 0.18643 0.30886 0 4.099202 0
76
+ C C28 1 0.38925568 0.34957723 0.42158459 1 0 -0.106826 0 3.910314 0 0 -0.089986 0 4.147722 0 0 -0.1027 0 4.169515 0 0 -0.004823 -0.081636 0 4.133017 0
77
+ C C29 1 0.38925628 0.15042531 0.92158553 1 0 -0.106963 0 3.910398 0 0 -0.090118 0 4.147867 0 0 -0.102838 0 4.169655 0 0 -0.004865 -0.081767 0 4.133163 0
78
+ C C30 1 0.61074190 0.65042517 0.57841510 1 0 -0.10688 0 3.910377 0 0 -0.090028 0 4.14783 0 0 -0.102745 0 4.169617 0 0 -0.004811 -0.08168 0 4.133129 0
79
+ C C31 1 0.61073890 0.84957389 0.07841412 1 0 -0.107127 0 3.910511 0 0 -0.090274 0 4.147969 0 0 -0.102992 0 4.169759 0 0 -0.004931 -0.081918 0 4.133258 0
80
+ C C32 1 0.27008973 0.48339826 0.43827198 1 0 0.303829 0 3.787728 0 0 0.28829 0 4.057617 0 0 0.300153 0 4.077886 0 0 0.193287 0.280407 0 4.043738 0
81
+ C C33 1 0.27008653 0.01660222 0.93827070 1 0 0.30384 0 3.787667 0 0 0.288308 0 4.057552 0 0 0.300173 0 4.077822 0 0 0.193313 0.280424 0 4.043675 0
82
+ C C34 1 0.72990786 0.51660520 0.56172772 1 0 0.303869 0 3.787631 0 0 0.288333 0 4.057517 0 0 0.300197 0 4.077787 0 0 0.193286 0.280451 0 4.04364 0
83
+ C C35 1 0.72990622 0.98339592 0.06172798 1 0 0.303858 0 3.787648 0 0 0.288316 0 4.057536 0 0 0.300183 0 4.077805 0 0 0.193267 0.280432 0 4.043656 0
84
+ C C36 1 0.33021074 0.23364334 0.46046335 1 0 0.313221 0 3.819737 0 0 0.290315 0 4.100391 0 0 0.304245 0 4.118154 0 0 0.197096 0.280883 0 4.088447 0
85
+ C C37 1 0.33021761 0.26635798 0.96046426 1 0 0.31334 0 3.819915 0 0 0.290444 0 4.100563 0 0 0.304379 0 4.118327 0 0 0.197217 0.28101 0 4.088618 0
86
+ C C38 1 0.66978684 0.76635906 0.53953588 1 0 0.313239 0 3.819777 0 0 0.290337 0 4.100427 0 0 0.304269 0 4.118188 0 0 0.19712 0.280905 0 4.088482 0
87
+ C C39 1 0.66978237 0.73364229 0.03953502 1 0 0.313383 0 3.819812 0 0 0.290473 0 4.100459 0 0 0.304407 0 4.118222 0 0 0.197227 0.281039 0 4.088513 0
88
+ N N40 1 0.83130076 0.22909087 0.29420579 1 0 -0.511272 0 3.221768 0 0 -0.452941 0 3.461879 0 0 -0.478128 0 3.464788 0 0 -0.386979 -0.43522 0 3.459531 0
89
+ N N41 1 0.83130034 0.27090866 0.79420517 1 0 -0.511247 0 3.221809 0 0 -0.452902 0 3.4619 0 0 -0.478085 0 3.464813 0 0 -0.386974 -0.435183 0 3.459555 0
90
+ N N42 1 0.16870167 0.77090940 0.70579492 1 0 -0.511198 0 3.221882 0 0 -0.452888 0 3.46197 0 0 -0.478072 0 3.46488 0 0 -0.386991 -0.435168 0 3.459624 0
91
+ N N43 1 0.16869725 0.72908842 0.20579452 1 0 -0.511207 0 3.22189 0 0 -0.452907 0 3.461963 0 0 -0.478091 0 3.464877 0 0 -0.387012 -0.435184 0 3.459618 0
92
+ N N44 1 0.60449495 0.71527872 0.33676344 1 0 -0.487328 0 2.619846 0 0 -0.468041 0 2.866767 0 0 -0.47917 0 2.875285 0 0 -0.401611 -0.460791 0 2.861458 0
93
+ N N45 1 0.60449444 0.78472188 0.83676373 1 0 -0.487458 0 2.619734 0 0 -0.468169 0 2.866655 0 0 -0.4793 0 2.87517 0 0 -0.401679 -0.460919 0 2.861348 0
94
+ N N46 1 0.39550746 0.28472261 0.66323680 1 0 -0.487511 0 2.619736 0 0 -0.468234 0 2.86667 0 0 -0.479364 0 2.875182 0 0 -0.40167 -0.460983 0 2.861363 0
95
+ N N47 1 0.39551039 0.21527413 0.16323702 1 0 -0.487421 0 2.61992 0 0 -0.468135 0 2.866857 0 0 -0.479265 0 2.87537 0 0 -0.401655 -0.460883 0 2.86155 0
96
+ N N48 1 0.17298642 0.59624099 0.44944673 1 0 -0.442455 0 2.634545 0 0 -0.419158 0 2.873647 0 0 -0.432892 0 2.889781 0 0 -0.356512 -0.409705 0 2.862683 0
97
+ N N49 1 0.17298495 0.90375952 0.94944686 1 0 -0.442417 0 2.634482 0 0 -0.419132 0 2.873592 0 0 -0.432866 0 2.889727 0 0 -0.356521 -0.409679 0 2.862629 0
98
+ N N50 1 0.82701117 0.40376035 0.55055297 1 0 -0.442499 0 2.634433 0 0 -0.419213 0 2.87356 0 0 -0.432946 0 2.889694 0 0 -0.35653 -0.409762 0 2.862599 0
99
+ N N51 1 0.82701506 0.09623969 0.05055334 1 0 -0.442415 0 2.634456 0 0 -0.419122 0 2.873559 0 0 -0.432858 0 2.889694 0 0 -0.356488 -0.409668 0 2.862594 0
100
+ N N52 1 0.27163259 0.14432219 0.49544790 1 0 -0.495565 0 2.643324 0 0 -0.474372 0 2.895285 0 0 -0.4864 0 2.904656 0 0 -0.407053 -0.466028 0 2.888921 0
101
+ N N53 1 0.27163870 0.35567686 0.99544730 1 0 -0.495626 0 2.643487 0 0 -0.474426 0 2.895421 0 0 -0.486456 0 2.904792 0 0 -0.407132 -0.466083 0 2.889056 0
102
+ N N54 1 0.72836740 0.85567914 0.50455183 1 0 -0.495574 0 2.643363 0 0 -0.474391 0 2.89534 0 0 -0.486419 0 2.90471 0 0 -0.407071 -0.466048 0 2.888975 0
103
+ N N55 1 0.72836128 0.64432128 0.00455197 1 0 -0.495593 0 2.643359 0 0 -0.47441 0 2.895335 0 0 -0.486439 0 2.904705 0 0 -0.407107 -0.466065 0 2.88897 0
104
+ O O56 1 0.63773794 0.08089173 0.36849137 1 0 -0.552474 0 1.955322 0 0 -0.509628 0 2.180464 0 0 -0.526926 0 2.173257 0 0 -0.332989 -0.497221 0 2.184483 0
105
+ O O57 1 0.63774116 0.41910760 0.86849156 1 0 -0.552393 0 1.955416 0 0 -0.509567 0 2.180587 0 0 -0.526863 0 2.173386 0 0 -0.332942 -0.497158 0 2.184605 0
106
+ O O58 1 0.36225966 0.91910960 0.63150879 1 0 -0.552383 0 1.955469 0 0 -0.509518 0 2.180588 0 0 -0.526814 0 2.173389 0 0 -0.332923 -0.49711 0 2.184606 0
107
+ O O59 1 0.36225885 0.58088948 0.13150864 1 0 -0.552388 0 1.955461 0 0 -0.509529 0 2.18058 0 0 -0.526824 0 2.173383 0 0 -0.332957 -0.497121 0 2.184597 0
108
+ O O60 1 0.94735363 0.43294389 0.23722527 1 0 -0.530082 0 1.936931 0 0 -0.489442 0 2.161203 0 0 -0.508874 0 2.155222 0 0 -0.285872 -0.476165 0 2.165479 0
109
+ O O61 1 0.94735727 0.06705795 0.73722498 1 0 -0.530116 0 1.93686 0 0 -0.489461 0 2.161129 0 0 -0.508893 0 2.155145 0 0 -0.285887 -0.476185 0 2.165406 0
110
+ O O62 1 0.05265120 0.56705744 0.76277548 1 0 -0.530076 0 1.936976 0 0 -0.489444 0 2.161192 0 0 -0.508876 0 2.155205 0 0 -0.285872 -0.476168 0 2.165469 0
111
+ O O63 1 0.05264752 0.93294125 0.26277438 1 0 -0.530155 0 1.936974 0 0 -0.489491 0 2.161232 0 0 -0.508922 0 2.155241 0 0 -0.285907 -0.476215 0 2.165514 0
qmof_database/relaxed_structures/qmof-3503fd0.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH6C4N3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.37011572
5
+ _cell_length_b 11.94075234
6
+ _cell_length_c 11.94069769
7
+ _cell_angle_alpha 63.56931750
8
+ _cell_angle_beta 71.98543533
9
+ _cell_angle_gamma 71.98553060
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH6C4N3
12
+ _chemical_formula_sum 'Ag6 H36 C24 N18'
13
+ _cell_volume 876.51079485
14
+ _cell_formula_units_Z 6
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_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 0.87813208 0.84144781 0.99790571 1 0 0.473302 0 1.549689 0 0 0.326897 0 2.003815 0 0 0.35272 0 1.964391 0 0 0.467953 0.309455 0 2.0307 0
49
+ Ag Ag1 1 0.28237078 0.99781752 0.84137339 1 0 0.474066 0 1.548895 0 0 0.327588 0 2.003406 0 0 0.353236 0 1.964146 0 0 0.4683 0.310201 0 2.030269 0
50
+ Ag Ag2 1 0.37813285 0.49790787 0.34144876 1 0 0.473309 0 1.549704 0 0 0.326904 0 2.003834 0 0 0.35272 0 1.964419 0 0 0.467945 0.309465 0 2.030705 0
51
+ Ag Ag3 1 0.78237196 0.34137491 0.49781974 1 0 0.474045 0 1.548915 0 0 0.327572 0 2.00343 0 0 0.353231 0 1.964152 0 0 0.468281 0.310184 0 2.03029 0
52
+ Ag Ag4 1 0.91875132 0.08166110 0.08116574 1 0 0.45192 0 1.552836 0 0 0.299749 0 2.00966 0 0 0.329428 0 1.964601 0 0 0.451231 0.27932 0 2.040759 0
53
+ Ag Ag5 1 0.41874793 0.58116284 0.58166636 1 0 0.45183 0 1.552914 0 0 0.299685 0 2.009691 0 0 0.329363 0 1.964634 0 0 0.451197 0.279254 0 2.040787 0
54
+ H H6 1 0.86019459 0.64157638 0.86939741 1 0 0.119 0 0.969654 0 0 0.144662 0 1.025219 0 0 0.145617 0 1.02554 0 0 0.095136 0.143951 0 1.025005 0
55
+ H H7 1 0.62906023 0.86929483 0.64157487 1 0 0.119365 0 0.970725 0 0 0.144645 0 1.026608 0 0 0.145597 0 1.026919 0 0 0.095372 0.143947 0 1.026385 0
56
+ H H8 1 0.36019619 0.36940009 0.14157311 1 0 0.11905 0 0.969604 0 0 0.144689 0 1.025184 0 0 0.14565 0 1.025499 0 0 0.095162 0.14398 0 1.024967 0
57
+ H H9 1 0.12905808 0.14158195 0.36928966 1 0 0.119429 0 0.970719 0 0 0.144739 0 1.026556 0 0 0.145691 0 1.026869 0 0 0.0954 0.144035 0 1.026335 0
58
+ H H10 1 0.05647063 0.51019059 0.90946092 1 0 0.115435 0 0.944578 0 0 0.139249 0 1.001219 0 0 0.140428 0 1.001445 0 0 0.09499 0.138421 0 1.001038 0
59
+ H H11 1 0.52413386 0.90953113 0.51020755 1 0 0.115401 0 0.944359 0 0 0.139279 0 1.000932 0 0 0.140434 0 1.001184 0 0 0.094693 0.138451 0 1.000762 0
60
+ H H12 1 0.55647382 0.40946391 0.01018930 1 0 0.115462 0 0.944505 0 0 0.139289 0 1.001127 0 0 0.140468 0 1.00135 0 0 0.094999 0.13846 0 1.000947 0
61
+ H H13 1 0.02413990 0.01021468 0.40952767 1 0 0.115387 0 0.944386 0 0 0.139237 0 1.000998 0 0 0.140393 0 1.001252 0 0 0.094653 0.138409 0 1.000827 0
62
+ H H14 1 0.01218849 0.57953480 0.75263086 1 0 0.120337 0 0.949201 0 0 0.14285 0 1.008525 0 0 0.144437 0 1.007903 0 0 0.095381 0.141677 0 1.009 0
63
+ H H15 1 0.65584822 0.75261410 0.57949037 1 0 0.120158 0 0.949992 0 0 0.142685 0 1.009255 0 0 0.14426 0 1.008642 0 0 0.095264 0.14149 0 1.00976 0
64
+ H H16 1 0.51218334 0.25263738 0.07952883 1 0 0.120293 0 0.949242 0 0 0.142817 0 1.008543 0 0 0.144402 0 1.007925 0 0 0.09537 0.141642 0 1.009019 0
65
+ H H17 1 0.15585177 0.07949380 0.25261134 1 0 0.120137 0 0.950053 0 0 0.142674 0 1.009296 0 0 0.14427 0 1.008659 0 0 0.095256 0.141476 0 1.009802 0
66
+ H H18 1 0.86277816 0.37015515 0.85635160 1 0 0.119341 0 0.947847 0 0 0.142301 0 1.004917 0 0 0.143617 0 1.005023 0 0 0.096078 0.141266 0 1.004937 0
67
+ H H19 1 0.91026197 0.85676586 0.36980989 1 0 0.119723 0 0.948506 0 0 0.142244 0 1.006011 0 0 0.143582 0 1.006097 0 0 0.096299 0.141223 0 1.006013 0
68
+ H H20 1 0.36277552 0.35634863 0.87016127 1 0 0.119233 0 0.947775 0 0 0.142227 0 1.004813 0 0 0.143547 0 1.004919 0 0 0.096008 0.141192 0 1.004834 0
69
+ H H21 1 0.41026557 0.86980878 0.35676397 1 0 0.119741 0 0.948509 0 0 0.14226 0 1.006023 0 0 0.143599 0 1.006109 0 0 0.096312 0.141239 0 1.006025 0
70
+ H H22 1 0.69491250 0.44142566 0.75072922 1 0 0.107072 0 0.960094 0 0 0.124253 0 1.035148 0 0 0.127064 0 1.031545 0 0 0.086516 0.122161 0 1.037805 0
71
+ H H23 1 0.11224229 0.75104192 0.44129707 1 0 0.108021 0 0.958617 0 0 0.125452 0 1.033025 0 0 0.128212 0 1.029541 0 0 0.087457 0.123383 0 1.035627 0
72
+ H H24 1 0.19490682 0.25072757 0.94142878 1 0 0.107094 0 0.960102 0 0 0.124273 0 1.035143 0 0 0.127083 0 1.031543 0 0 0.086504 0.122176 0 1.037812 0
73
+ H H25 1 0.61224842 0.94130025 0.25103885 1 0 0.108002 0 0.958583 0 0 0.12543 0 1.033003 0 0 0.128189 0 1.029522 0 0 0.087439 0.123363 0 1.035604 0
74
+ H H26 1 0.94867663 0.41181226 0.68841820 1 0 0.131178 0 0.95191 0 0 0.149418 0 1.01427 0 0 0.151222 0 1.014139 0 0 0.098151 0.148121 0 1.014391 0
75
+ H H27 1 0.95043716 0.68880571 0.41166912 1 0 0.131914 0 0.951025 0 0 0.150244 0 1.013288 0 0 0.151951 0 1.013339 0 0 0.098543 0.149002 0 1.013329 0
76
+ H H28 1 0.44867246 0.18841352 0.91182124 1 0 0.131152 0 0.951935 0 0 0.149374 0 1.014322 0 0 0.151174 0 1.014198 0 0 0.098133 0.148079 0 1.014432 0
77
+ H H29 1 0.45044241 0.91166747 0.18880297 1 0 0.131886 0 0.951022 0 0 0.150235 0 1.013269 0 0 0.151944 0 1.013318 0 0 0.098543 0.148993 0 1.01331 0
78
+ H H30 1 0.92945815 0.97129675 0.64077089 1 0 0.124843 0 0.939038 0 0 0.147122 0 0.994278 0 0 0.148389 0 0.994963 0 0 0.096496 0.146201 0 0.993818 0
79
+ H H31 1 0.45896191 0.64053749 0.97138336 1 0 0.126508 0 0.940528 0 0 0.148921 0 0.995389 0 0 0.150184 0 0.996088 0 0 0.097011 0.148007 0 0.994924 0
80
+ H H32 1 0.42945825 0.14077170 0.47129923 1 0 0.124823 0 0.939066 0 0 0.147082 0 0.994329 0 0 0.148349 0 0.995014 0 0 0.096487 0.146162 0 0.993869 0
81
+ H H33 1 0.95896026 0.47138358 0.14053558 1 0 0.126537 0 0.940524 0 0 0.14895 0 0.995378 0 0 0.150213 0 0.996077 0 0 0.097035 0.148035 0 0.994912 0
82
+ H H34 1 0.70356182 0.07622221 0.60551258 1 0 0.122417 0 0.959239 0 0 0.140176 0 1.026293 0 0 0.141944 0 1.025754 0 0 0.094261 0.138854 0 1.026754 0
83
+ H H35 1 0.61488076 0.60540460 0.07633149 1 0 0.122775 0 0.957547 0 0 0.140666 0 1.024597 0 0 0.142421 0 1.024055 0 0 0.094438 0.139353 0 1.025069 0
84
+ H H36 1 0.20356255 0.10551193 0.57622217 1 0 0.122429 0 0.959221 0 0 0.140195 0 1.026261 0 0 0.141963 0 1.025721 0 0 0.094266 0.138872 0 1.026721 0
85
+ H H37 1 0.11487671 0.57633125 0.10540290 1 0 0.122817 0 0.957522 0 0 0.140677 0 1.024601 0 0 0.142433 0 1.024059 0 0 0.094437 0.139365 0 1.02507 0
86
+ H H38 1 0.70900064 0.93796333 0.75140405 1 0 0.10424 0 0.976504 0 0 0.122117 0 1.051695 0 0 0.124774 0 1.047938 0 0 0.088538 0.120049 0 1.054599 0
87
+ H H39 1 0.60206597 0.75116849 0.93797567 1 0 0.104987 0 0.974896 0 0 0.122677 0 1.050297 0 0 0.125332 0 1.046539 0 0 0.088634 0.120609 0 1.053214 0
88
+ H H40 1 0.20900347 0.25140250 0.43796520 1 0 0.104284 0 0.976507 0 0 0.122137 0 1.051721 0 0 0.124786 0 1.047973 0 0 0.088542 0.12007 0 1.054621 0
89
+ H H41 1 0.10206166 0.43797640 0.25116584 1 0 0.104983 0 0.974942 0 0 0.122686 0 1.050322 0 0 0.125342 0 1.046562 0 0 0.088644 0.120609 0 1.053246 0
90
+ C C42 1 0.14034387 0.69175554 0.79242400 1 0 0.375863 0 3.806425 0 0 0.365551 0 4.066676 0 0 0.378151 0 4.086207 0 0 0.193643 0.357135 0 4.053175 0
91
+ C C43 1 0.37553430 0.79242141 0.69180689 1 0 0.373856 0 3.803163 0 0 0.364156 0 4.062811 0 0 0.376735 0 4.082275 0 0 0.192421 0.355776 0 4.049327 0
92
+ C C44 1 0.64033597 0.29242396 0.19175307 1 0 0.375968 0 3.806277 0 0 0.365569 0 4.06663 0 0 0.378187 0 4.086137 0 0 0.193607 0.357153 0 4.053128 0
93
+ C C45 1 0.87552998 0.19180875 0.29241931 1 0 0.373963 0 3.803283 0 0 0.364211 0 4.062985 0 0 0.376784 0 4.082459 0 0 0.192423 0.355831 0 4.049496 0
94
+ C C46 1 0.00986257 0.60126650 0.83324026 1 0 -0.374294 0 3.721209 0 0 -0.453636 0 3.946215 0 0 -0.45676 0 3.953902 0 0 -0.237198 -0.451248 0 3.940807 0
95
+ C C47 1 0.55580549 0.83324325 0.60127693 1 0 -0.373724 0 3.721673 0 0 -0.452956 0 3.946543 0 0 -0.456002 0 3.954203 0 0 -0.236614 -0.450588 0 3.941126 0
96
+ C C48 1 0.50986005 0.33324473 0.10126454 1 0 -0.374309 0 3.721284 0 0 -0.453623 0 3.946329 0 0 -0.456758 0 3.954004 0 0 -0.237184 -0.451236 0 3.940924 0
97
+ C C49 1 0.05580685 0.10128394 0.33323824 1 0 -0.373763 0 3.721713 0 0 -0.452989 0 3.94657 0 0 -0.456057 0 3.954216 0 0 -0.23659 -0.450614 0 3.94116 0
98
+ C C50 1 0.83351785 0.37402678 0.76994561 1 0 -0.37972 0 3.717065 0 0 -0.458656 0 3.951295 0 0 -0.462411 0 3.958229 0 0 -0.234924 -0.4558 0 3.946445 0
99
+ C C51 1 0.02200284 0.77022290 0.37388406 1 0 -0.382664 0 3.718661 0 0 -0.461065 0 3.952729 0 0 -0.464827 0 3.959633 0 0 -0.23582 -0.458204 0 3.947865 0
100
+ C C52 1 0.33351417 0.26993988 0.87403419 1 0 -0.379575 0 3.717049 0 0 -0.45852 0 3.951258 0 0 -0.46228 0 3.958193 0 0 -0.234782 -0.45566 0 3.94641 0
101
+ C C53 1 0.52200798 0.87388238 0.27022157 1 0 -0.38265 0 3.718614 0 0 -0.46109 0 3.952695 0 0 -0.464852 0 3.9596 0 0 -0.235819 -0.458231 0 3.947833 0
102
+ C C54 1 0.78514413 0.01527635 0.68197584 1 0 -0.384477 0 3.733962 0 0 -0.468514 0 3.977959 0 0 -0.4714 0 3.983122 0 0 -0.238204 -0.466277 0 3.974484 0
103
+ C C55 1 0.51787452 0.68183987 0.01529428 1 0 -0.387861 0 3.733725 0 0 -0.472287 0 3.977941 0 0 -0.475164 0 3.983077 0 0 -0.239664 -0.47003 0 3.974397 0
104
+ C C56 1 0.28514432 0.18197533 0.51527821 1 0 -0.384496 0 3.733987 0 0 -0.468515 0 3.977985 0 0 -0.471396 0 3.983152 0 0 -0.238206 -0.466279 0 3.974508 0
105
+ C C57 1 0.01787336 0.51529133 0.18183868 1 0 -0.387942 0 3.733625 0 0 -0.47234 0 3.977821 0 0 -0.475215 0 3.982956 0 0 -0.239693 -0.47008 0 3.974296 0
106
+ C C58 1 0.80233675 0.09109128 0.74708436 1 0 0.39394 0 3.778497 0 0 0.377606 0 4.040975 0 0 0.392141 0 4.057912 0 0 0.202031 0.367883 0 4.029318 0
107
+ C C59 1 0.35950677 0.74705076 0.09103874 1 0 0.392834 0 3.780919 0 0 0.377316 0 4.042084 0 0 0.391827 0 4.059083 0 0 0.203086 0.367615 0 4.03039 0
108
+ C C60 1 0.30233891 0.24708431 0.59109311 1 0 0.39395 0 3.778332 0 0 0.377655 0 4.040752 0 0 0.39219 0 4.057686 0 0 0.202044 0.367932 0 4.029094 0
109
+ C C61 1 0.85950441 0.59104114 0.24704619 1 0 0.392893 0 3.780708 0 0 0.377368 0 4.0419 0 0 0.391876 0 4.058898 0 0 0.203086 0.367667 0 4.030202 0
110
+ C C62 1 0.82536274 0.24505216 0.78593185 1 0 0.392597 0 3.770748 0 0 0.378368 0 4.031079 0 0 0.392174 0 4.050517 0 0 0.202983 0.369193 0 4.01758 0
111
+ C C63 1 0.14343173 0.78600657 0.24501695 1 0 0.394926 0 3.773503 0 0 0.379955 0 4.034611 0 0 0.393808 0 4.054034 0 0 0.202149 0.370741 0 4.021158 0
112
+ C C64 1 0.32536545 0.28592913 0.74505715 1 0 0.392541 0 3.77085 0 0 0.378297 0 4.031208 0 0 0.392105 0 4.050648 0 0 0.202897 0.369123 0 4.017708 0
113
+ C C65 1 0.64343940 0.74501728 0.28600508 1 0 0.394954 0 3.77342 0 0 0.380039 0 4.03447 0 0 0.393892 0 4.053891 0 0 0.202193 0.370824 0 4.021018 0
114
+ N N66 1 0.30225460 0.69786223 0.69765097 1 0 -0.533169 0 3.242042 0 0 -0.453428 0 3.531294 0 0 -0.478081 0 3.543065 0 0 -0.388302 -0.436613 0 3.52278 0
115
+ N N67 1 0.80225065 0.19765303 0.19786050 1 0 -0.533345 0 3.242066 0 0 -0.453549 0 3.531357 0 0 -0.478206 0 3.543122 0 0 -0.388306 -0.436735 0 3.522845 0
116
+ N N68 1 0.11491921 0.77711553 0.84257563 1 0 -0.33557 0 3.157758 0 0 -0.277013 0 3.447684 0 0 -0.293113 0 3.464485 0 0 -0.272887 -0.266081 0 3.436156 0
117
+ N N69 1 0.26554965 0.84221779 0.77751395 1 0 -0.334184 0 3.156979 0 0 -0.275757 0 3.446607 0 0 -0.291756 0 3.463369 0 0 -0.27307 -0.264901 0 3.435108 0
118
+ N N70 1 0.61491598 0.34257626 0.27711990 1 0 -0.33561 0 3.157628 0 0 -0.277025 0 3.447576 0 0 -0.293128 0 3.464367 0 0 -0.272857 -0.26609 0 3.436046 0
119
+ N N71 1 0.76555072 0.27751139 0.34221821 1 0 -0.334214 0 3.157146 0 0 -0.27577 0 3.446771 0 0 -0.291768 0 3.463536 0 0 -0.273086 -0.264915 0 3.435269 0
120
+ N N72 1 0.80547102 0.21767163 0.69170169 1 0 -0.494989 0 3.217361 0 0 -0.409604 0 3.50028 0 0 -0.434527 0 3.513645 0 0 -0.382302 -0.392749 0 3.490753 0
121
+ N N73 1 0.28491075 0.69165580 0.21762161 1 0 -0.494817 0 3.219561 0 0 -0.409393 0 3.502567 0 0 -0.434336 0 3.515886 0 0 -0.383042 -0.392536 0 3.493088 0
122
+ N N74 1 0.30546977 0.19170130 0.71767616 1 0 -0.494981 0 3.21722 0 0 -0.409592 0 3.500108 0 0 -0.434514 0 3.513472 0 0 -0.382248 -0.392737 0 3.490581 0
123
+ N N75 1 0.78491134 0.71761955 0.19165764 1 0 -0.494809 0 3.219651 0 0 -0.409421 0 3.502669 0 0 -0.434364 0 3.515985 0 0 -0.383055 -0.392567 0 3.49319 0
124
+ N N76 1 0.81890326 0.04247598 0.86876605 1 0 -0.338496 0 3.277738 0 0 -0.271786 0 3.57633 0 0 -0.287851 0 3.589623 0 0 -0.292878 -0.261003 0 3.56722 0
125
+ N N77 1 0.27005731 0.86880652 0.04246087 1 0 -0.338498 0 3.278508 0 0 -0.272156 0 3.577003 0 0 -0.288231 0 3.590305 0 0 -0.293429 -0.261367 0 3.567887 0
126
+ N N78 1 0.31890389 0.36876636 0.54247918 1 0 -0.338548 0 3.277728 0 0 -0.271864 0 3.576329 0 0 -0.287927 0 3.589619 0 0 -0.292896 -0.261079 0 3.567215 0
127
+ N N79 1 0.77005401 0.54246103 0.36880493 1 0 -0.338529 0 3.278428 0 0 -0.272178 0 3.576924 0 0 -0.288255 0 3.590227 0 0 -0.293405 -0.261387 0 3.567806 0
128
+ N N80 1 0.83419435 0.14085920 0.89419961 1 0 -0.352091 0 3.239125 0 0 -0.285455 0 3.534082 0 0 -0.30307 0 3.548959 0 0 -0.285489 -0.273591 0 3.523879 0
129
+ N N81 1 0.13081133 0.89429924 0.14085336 1 0 -0.351434 0 3.23635 0 0 -0.284424 0 3.531121 0 0 -0.302137 0 3.546014 0 0 -0.283235 -0.272477 0 3.520905 0
130
+ N N82 1 0.33419945 0.39419617 0.64086430 1 0 -0.352016 0 3.239176 0 0 -0.285373 0 3.53412 0 0 -0.302991 0 3.549 0 0 -0.28549 -0.273508 0 3.523913 0
131
+ N N83 1 0.63081350 0.64085366 0.39430116 1 0 -0.351433 0 3.23622 0 0 -0.284439 0 3.530962 0 0 -0.302153 0 3.54586 0 0 -0.283237 -0.272493 0 3.520745 0
qmof_database/relaxed_structures/qmof-36d351c.cif ADDED
@@ -0,0 +1,128 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH4C5NO
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.75051528
5
+ _cell_length_b 11.03626417
6
+ _cell_length_c 11.51244751
7
+ _cell_angle_alpha 118.65456739
8
+ _cell_angle_beta 117.83187358
9
+ _cell_angle_gamma 89.98567162
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH4C5NO
12
+ _chemical_formula_sum 'Ag8 H32 C40 N8 O8'
13
+ _cell_volume 1014.99295220
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_spin_density
28
+ _atom_site_pbe_cm5_charge
29
+ _atom_site_pbe_ddec_charge
30
+ _atom_site_pbe_ddec_spin_density
31
+ _atom_site_pbe_ddec_sum_bond_order
32
+ _atom_site_pbe_magmom
33
+ Ag Ag0 1 0.53802336 0.66912792 0.16709631 1 0 0.415171 0.335253 0 2.206277 0
34
+ Ag Ag1 1 0.46172595 0.50206347 0.83308898 1 0 0.41498 0.335198 0 2.204158 0
35
+ Ag Ag2 1 0.62869637 0.16899411 0.16695176 1 0 0.415202 0.334965 0 2.206854 0
36
+ Ag Ag3 1 0.37133172 0.00217528 0.83292864 1 0 0.415178 0.335441 0 2.205776 0
37
+ Ag Ag4 1 0.66557865 0.90080561 0.06129647 1 0 0.416937 0.338672 0 2.172068 0
38
+ Ag Ag5 1 0.33422201 0.83962216 0.93840772 1 0 0.416988 0.338827 0 2.171251 0
39
+ Ag Ag6 1 0.39560415 0.40091616 0.06123606 1 0 0.416889 0.338954 0 2.172525 0
40
+ Ag Ag7 1 0.60435157 0.33956929 0.93875584 1 0 0.417019 0.339125 0 2.172233 0
41
+ H H8 1 0.59954311 0.92374421 0.45413091 1 0 0.096435 0.113723 0 1.047539 0
42
+ H H9 1 0.40033480 0.46956430 0.54580080 1 0 0.096506 0.113848 0 1.047291 0
43
+ H H10 1 0.85438450 0.42343152 0.45381513 1 0 0.09662 0.114207 0 1.047409 0
44
+ H H11 1 0.14562511 0.96973750 0.54622211 1 0 0.096442 0.113669 0 1.047545 0
45
+ H H12 1 0.53838988 0.12464109 0.62628750 1 0 0.096302 0.091591 0 1.049486 0
46
+ H H13 1 0.46171099 0.49808297 0.37370719 1 0 0.096313 0.091602 0 1.049197 0
47
+ H H14 1 0.08764440 0.62424031 0.62592226 1 0 0.096376 0.091442 0 1.048656 0
48
+ H H15 1 0.91223662 0.99816781 0.37391471 1 0 0.096526 0.091907 0 1.047683 0
49
+ H H16 1 0.52901773 0.34445827 0.61277200 1 0 0.087126 0.081058 0 1.094215 0
50
+ H H17 1 0.47122089 0.73140615 0.38719467 1 0 0.087004 0.081393 0 1.09392 0
51
+ H H18 1 0.08343165 0.84408397 0.61247230 1 0 0.086997 0.081064 0 1.092816 0
52
+ H H19 1 0.91620616 0.23124752 0.38692481 1 0 0.086736 0.080567 0 1.093647 0
53
+ H H20 1 0.57601757 0.35066898 0.42068817 1 0 0.109511 0.082859 0 1.019559 0
54
+ H H21 1 0.42418311 0.92990793 0.57919130 1 0 0.109666 0.083242 0 1.018787 0
55
+ H H22 1 0.84435220 0.85053103 0.42065495 1 0 0.109572 0.08299 0 1.019402 0
56
+ H H23 1 0.15510576 0.42973965 0.57880964 1 0 0.109859 0.082883 0 1.01976 0
57
+ H H24 1 0.05925238 0.69115288 0.86207054 1 0 0.09606 0.109474 0 1.049604 0
58
+ H H25 1 0.94065791 0.82883836 0.13814089 1 0 0.096357 0.109896 0 1.048003 0
59
+ H H26 1 0.80288419 0.19099633 0.86217950 1 0 0.09623 0.109967 0 1.048857 0
60
+ H H27 1 0.19767659 0.32929569 0.13829494 1 0 0.096009 0.109581 0 1.048284 0
61
+ H H28 1 0.82378161 0.50121079 0.71216262 1 0 0.102238 0.096753 0 0.999709 0
62
+ H H29 1 0.17620295 0.78872802 0.28774815 1 0 0.102282 0.096474 0 0.999493 0
63
+ H H30 1 0.88854889 0.00104214 0.71235920 1 0 0.101962 0.095903 0 1.000252 0
64
+ H H31 1 0.11194636 0.28926101 0.28806628 1 0 0.102109 0.096334 0 0.999312 0
65
+ H H32 1 0.83243775 0.27063294 0.70744005 1 0 0.093614 0.101831 0 1.063581 0
66
+ H H33 1 0.16770006 0.56291895 0.29255750 1 0 0.093703 0.101839 0 1.064516 0
67
+ H H34 1 0.87527172 0.77052143 0.70772202 1 0 0.093762 0.102021 0 1.064186 0
68
+ H H35 1 0.12480348 0.06315456 0.29235615 1 0 0.093696 0.101988 0 1.064395 0
69
+ H H36 1 0.07824052 0.24464000 0.85747045 1 0 0.108776 0.08322 0 1.014572 0
70
+ H H37 1 0.92191364 0.38703853 0.14290453 1 0 0.108932 0.083063 0 1.014801 0
71
+ H H38 1 0.77938598 0.74457033 0.85768670 1 0 0.10895 0.083184 0 1.013894 0
72
+ H H39 1 0.22070263 0.88708960 0.14233973 1 0 0.108935 0.083216 0 1.014669 0
73
+ C C40 1 0.61102993 0.02601263 0.33810265 1 0 0.191226 0.460923 0 4.124553 0
74
+ C C41 1 0.38891182 0.68794812 0.66174371 1 0 0.191025 0.461369 0 4.124535 0
75
+ C C42 1 0.72685125 0.52588188 0.33800685 1 0 0.190994 0.460955 0 4.125538 0
76
+ C C43 1 0.27297336 0.18801780 0.66184280 1 0 0.191208 0.460402 0 4.125964 0
77
+ C C44 1 0.58942364 0.01897952 0.44792419 1 0 -0.110527 -0.250223 0 3.934337 0
78
+ C C45 1 0.41046795 0.57096394 0.55193614 1 0 -0.111323 -0.25182 0 3.933945 0
79
+ C C46 1 0.85823581 0.51874252 0.44774733 1 0 -0.11098 -0.251948 0 3.935737 0
80
+ C C47 1 0.14165215 0.07106630 0.55216316 1 0 -0.111409 -0.251553 0 3.935214 0
81
+ C C48 1 0.55711482 0.13048978 0.54356588 1 0 -0.081763 -0.022007 0 4.025654 0
82
+ C C49 1 0.44294988 0.58671662 0.45636016 1 0 -0.081054 -0.020122 0 4.024261 0
83
+ C C50 1 0.98618039 0.63013720 0.54325716 1 0 -0.081442 -0.020183 0 4.024451 0
84
+ C C51 1 0.01363961 0.08676412 0.45649659 1 0 -0.081268 -0.020783 0 4.02331 0
85
+ C C52 1 0.55059916 0.25348977 0.53584656 1 0 -0.113216 -0.171751 0 4.035332 0
86
+ C C53 1 0.44955432 0.71744471 0.46409751 1 0 -0.113378 -0.173193 0 4.036262 0
87
+ C C54 1 0.98495099 0.75315683 0.53556299 1 0 -0.112895 -0.17188 0 4.033546 0
88
+ C C55 1 0.01475940 0.21736398 0.46395037 1 0 -0.112664 -0.17129 0 4.034236 0
89
+ C C56 1 0.57686149 0.25730403 0.43085192 1 0 0.031446 0.10154 0 3.965199 0
90
+ C C57 1 0.42325592 0.82636934 0.56901616 1 0 0.03123 0.101706 0 3.967053 0
91
+ C C58 1 0.85368537 0.75711433 0.43072953 1 0 0.031522 0.101389 0 3.965256 0
92
+ C C59 1 0.14589813 0.32628786 0.56880462 1 0 0.030842 0.101002 0 3.966245 0
93
+ C C60 1 0.19523519 0.56961912 0.94018886 1 0 0.188115 0.456639 0 4.132543 0
94
+ C C61 1 0.80473210 0.62923798 0.06015117 1 0 0.188563 0.457251 0 4.13145 0
95
+ C C62 1 0.74498980 0.06953967 0.94035398 1 0 0.188637 0.456286 0 4.132656 0
96
+ C C63 1 0.25516522 0.12940790 0.05977722 1 0 0.188538 0.455759 0 4.133318 0
97
+ C C64 1 0.05831589 0.59011134 0.85733687 1 0 -0.111986 -0.255532 0 3.956561 0
98
+ C C65 1 0.94160927 0.73254883 0.14290058 1 0 -0.111899 -0.256438 0 3.954866 0
99
+ C C66 1 0.79921546 0.09003846 0.85762055 1 0 -0.112757 -0.257543 0 3.954424 0
100
+ C C67 1 0.20123687 0.23284959 0.14276656 1 0 -0.112277 -0.256637 0 3.954651 0
101
+ C C68 1 0.92853416 0.48490974 0.77517870 1 0 -0.078443 -0.00602 0 4.015411 0
102
+ C C69 1 0.07146690 0.70949295 0.22494729 1 0 -0.078546 -0.004342 0 4.011957 0
103
+ C C70 1 0.84688445 0.98481484 0.77546595 1 0 -0.077707 -0.002887 0 4.011866 0
104
+ C C71 1 0.15352219 0.20980872 0.22488873 1 0 -0.078201 -0.004044 0 4.010758 0
105
+ C C72 1 0.93217070 0.35662643 0.77255078 1 0 -0.116154 -0.177437 0 4.027545 0
106
+ C C73 1 0.06790950 0.58386751 0.22761880 1 0 -0.116605 -0.17915 0 4.029373 0
107
+ C C74 1 0.84065309 0.85655918 0.77284716 1 0 -0.116421 -0.178597 0 4.027543 0
108
+ C C75 1 0.15949733 0.08401254 0.22727172 1 0 -0.116389 -0.178777 0 4.028247 0
109
+ C C76 1 0.06776910 0.34191727 0.85511602 1 0 0.028295 0.09665 0 3.983593 0
110
+ C C77 1 0.93234588 0.48669496 0.14528154 1 0 0.028332 0.097274 0 3.983711 0
111
+ C C78 1 0.78742259 0.84182203 0.85525848 1 0 0.028007 0.096071 0 3.98303 0
112
+ C C79 1 0.21259598 0.98674540 0.14474272 1 0 0.028267 0.096944 0 3.983081 0
113
+ N N80 1 0.60552120 0.14762803 0.33385371 1 0 -0.368542 -0.321623 0 3.559105 0
114
+ N N81 1 0.39451335 0.81380894 0.66599948 1 0 -0.368243 -0.321861 0 3.560727 0
115
+ N N82 1 0.72806075 0.64751584 0.33381044 1 0 -0.36852 -0.321628 0 3.55988 0
116
+ N N83 1 0.27160102 0.31378366 0.66590175 1 0 -0.368198 -0.320806 0 3.558882 0
117
+ N N84 1 0.19595562 0.44446444 0.93734402 1 0 -0.370168 -0.323914 0 3.575587 0
118
+ N N85 1 0.80410505 0.50697172 0.06305478 1 0 -0.370307 -0.323928 0 3.574997 0
119
+ N N86 1 0.74136573 0.94435911 0.93743893 1 0 -0.370134 -0.322708 0 3.574903 0
120
+ N N87 1 0.25864824 0.00708307 0.06257845 1 0 -0.370022 -0.322657 0 3.573568 0
121
+ O O88 1 0.63541609 0.91757775 0.24367006 1 0 -0.353651 -0.511547 0 2.468416 0
122
+ O O89 1 0.36445049 0.67400677 0.75614641 1 0 -0.35345 -0.511637 0 2.468001 0
123
+ O O90 1 0.60806068 0.41745942 0.24353723 1 0 -0.353623 -0.511341 0 2.468596 0
124
+ O O91 1 0.39178918 0.17414429 0.75635015 1 0 -0.353536 -0.511193 0 2.469692 0
125
+ O O92 1 0.31755812 0.66966180 0.01746444 1 0 -0.356895 -0.510869 0 2.466714 0
126
+ O O93 1 0.68236082 0.65196336 0.98286442 1 0 -0.357329 -0.511077 0 2.466394 0
127
+ O O94 1 0.69982385 0.16957279 0.01754474 1 0 -0.356957 -0.50996 0 2.468071 0
128
+ O O95 1 0.30016099 0.15207260 0.98240561 1 0 -0.357334 -0.510476 0 2.468137 0
qmof_database/relaxed_structures/qmof-38716ea.cif ADDED
@@ -0,0 +1,113 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CoH14C14(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.42070563
5
+ _cell_length_b 9.96046800
6
+ _cell_length_c 10.10659957
7
+ _cell_angle_alpha 89.99866326
8
+ _cell_angle_beta 108.03502523
9
+ _cell_angle_gamma 90.00147894
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CoH14C14(NO)4
12
+ _chemical_formula_sum 'Co2 H28 C28 N8 O8'
13
+ _cell_volume 710.31335672
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_hse06_10hf_ddec_charge
28
+ _atom_site_hse06_10hf_ddec_spin_density
29
+ _atom_site_hse06_10hf_ddec_sum_bond_order
30
+ _atom_site_hse06_10hf_magmom
31
+ _atom_site_hse06_ddec_charge
32
+ _atom_site_hse06_ddec_spin_density
33
+ _atom_site_hse06_ddec_sum_bond_order
34
+ _atom_site_hse06_magmom
35
+ _atom_site_pbe_cm5_charge
36
+ _atom_site_pbe_ddec_charge
37
+ _atom_site_pbe_ddec_spin_density
38
+ _atom_site_pbe_ddec_sum_bond_order
39
+ _atom_site_pbe_magmom
40
+ Co Co0 1 0.99999654 0.49999924 0.50000050 1 0.669131 0.999939 2.745439 0.923 0.760316 1.010388 2.662459 0.94 0.570258 0.62244 0.982469 2.793405 0.89
41
+ Co Co1 1 0.00000303 0.00000135 0.99999692 1 0.669055 0.999937 2.74566 0.923 0.760366 1.010395 2.66259 0.94 0.570294 0.622537 0.982486 2.793533 0.89
42
+ H H2 1 0.19900601 0.65756336 0.42913614 1 0.275926 -0.000253 0.984584 0.0 0.28135 -0.000132 0.983051 0.0 0.293715 0.272385 -0.000395 0.985702 0.0
43
+ H H3 1 0.80099510 0.15755762 0.07086866 1 0.275946 -0.000253 0.984595 0.0 0.281371 -0.000132 0.983066 0.0 0.293746 0.272404 -0.000395 0.985717 0.0
44
+ H H4 1 0.80099009 0.34243565 0.57086806 1 0.275894 -0.000253 0.984589 0.0 0.28132 -0.000132 0.983056 0.0 0.293682 0.272351 -0.000395 0.98571 0.0
45
+ H H5 1 0.19900506 0.84244240 0.92912849 1 0.275895 -0.000253 0.984638 0.0 0.281321 -0.000132 0.98311 0.0 0.293725 0.272354 -0.000395 0.985757 0.0
46
+ H H6 1 0.97696626 0.71832834 0.39597352 1 0.286129 -0.000313 1.021034 0.0 0.29461 -0.000202 1.015373 0.0 0.288284 0.280119 -0.000272 1.025508 0.0
47
+ H H7 1 0.02303328 0.21832810 0.10401273 1 0.28627 -0.000313 1.020902 0.0 0.294751 -0.000202 1.015245 0.0 0.288324 0.280245 -0.000272 1.025407 0.0
48
+ H H8 1 0.02302969 0.28167268 0.60402471 1 0.286127 -0.000314 1.021028 0.0 0.29461 -0.000202 1.015368 0.0 0.288301 0.280125 -0.000272 1.025493 0.0
49
+ H H9 1 0.97696540 0.78167091 0.89598213 1 0.286185 -0.000313 1.020944 0.0 0.294665 -0.000202 1.015289 0.0 0.288315 0.280173 -0.000272 1.025425 0.0
50
+ H H10 1 0.91082277 0.64318908 0.70342656 1 0.308318 -0.000674 0.967365 -0.001 0.314478 -0.000678 0.962744 -0.001 0.301924 0.304048 -0.000606 0.970833 0.0
51
+ H H11 1 0.08919350 0.14318962 0.79656919 1 0.308394 -0.000674 0.967228 -0.001 0.314551 -0.000677 0.962605 -0.001 0.30194 0.304125 -0.000605 0.970701 0.0
52
+ H H12 1 0.08917891 0.35681093 0.29657488 1 0.308391 -0.000674 0.967233 -0.001 0.314551 -0.000678 0.962609 -0.001 0.301931 0.304119 -0.000605 0.970704 0.0
53
+ H H13 1 0.91081243 0.85681542 0.20343316 1 0.308359 -0.000674 0.967322 -0.001 0.314515 -0.000678 0.962707 -0.001 0.30194 0.304089 -0.000606 0.970797 0.0
54
+ H H14 1 0.10702864 0.55540652 0.78309245 1 0.30267 -0.000609 0.916941 0.0 0.307488 -0.000638 0.914923 0.0 0.30958 0.299904 -0.000531 0.917703 0.0
55
+ H H15 1 0.89298505 0.05540111 0.71689981 1 0.302604 -0.000609 0.91705 0.0 0.307414 -0.000637 0.91504 0.0 0.309541 0.29984 -0.00053 0.917813 0.0
56
+ H H16 1 0.89297294 0.44458747 0.21690500 1 0.302579 -0.000608 0.9172 0.0 0.307395 -0.000637 0.915186 0.0 0.309577 0.299811 -0.00053 0.917959 0.0
57
+ H H17 1 0.10702363 0.94460091 0.28310017 1 0.302567 -0.000609 0.917153 0.0 0.307379 -0.000636 0.915142 0.0 0.309568 0.299802 -0.00053 0.917914 0.0
58
+ H H18 1 0.90633239 0.86846212 0.57227293 1 0.141776 -0.000106 0.981019 0.0 0.145545 -8.5e-05 0.979056 0.0 0.110685 0.138765 -9.7e-05 0.983287 0.0
59
+ H H19 1 0.09367327 0.36844862 0.92772034 1 0.14174 -0.000105 0.981071 0.0 0.145509 -8.5e-05 0.979112 0.0 0.110664 0.138769 -9.8e-05 0.983282 0.0
60
+ H H20 1 0.09367072 0.13155496 0.42772981 1 0.141828 -0.000105 0.981143 0.0 0.145601 -8.4e-05 0.979177 0.0 0.110661 0.138815 -9.7e-05 0.983413 0.0
61
+ H H21 1 0.90632961 0.63154939 0.07227345 1 0.141736 -0.000105 0.98107 0.0 0.145504 -8.5e-05 0.979113 0.0 0.110658 0.13876 -9.7e-05 0.983288 0.0
62
+ H H22 1 0.46040279 0.70493292 0.61616001 1 0.121789 8.1e-05 1.04374 0.0 0.126097 2.4e-05 1.040325 0.0 0.103024 0.118468 0.000115 1.047074 0.0
63
+ H H23 1 0.53957309 0.20494600 0.88384149 1 0.121797 8.1e-05 1.043815 0.0 0.126104 2.4e-05 1.040403 0.0 0.103071 0.11848 0.000115 1.047143 0.0
64
+ H H24 1 0.53959190 0.29505605 0.38384389 1 0.12182 8.1e-05 1.043819 0.0 0.126127 2.4e-05 1.040406 0.0 0.103073 0.118499 0.000115 1.047155 0.0
65
+ H H25 1 0.46041461 0.79506104 0.11616486 1 0.121762 8.1e-05 1.043942 0.0 0.126068 2.4e-05 1.040529 0.0 0.10306 0.118444 0.000115 1.047269 0.0
66
+ H H26 1 0.59936992 0.53014019 0.62082355 1 0.12953 -6.4e-05 1.030792 0.0 0.133685 -0.000139 1.027567 0.0 0.107339 0.126437 -4.5e-05 1.033655 0.0
67
+ H H27 1 0.40065169 0.03013066 0.87917594 1 0.129562 -6.4e-05 1.030724 0.0 0.133715 -0.000139 1.027499 0.0 0.107379 0.126468 -4.5e-05 1.033587 0.0
68
+ H H28 1 0.40062869 0.46984878 0.37916832 1 0.129559 -6.4e-05 1.030636 0.0 0.133718 -0.00014 1.027417 0.0 0.107382 0.126465 -4.5e-05 1.033499 0.0
69
+ H H29 1 0.59936562 0.96986534 0.12083084 1 0.129556 -6.4e-05 1.030841 0.0 0.133711 -0.000139 1.027616 0.0 0.107382 0.126462 -4.5e-05 1.033706 0.0
70
+ C C30 1 0.05909010 0.86809705 0.62363476 1 -0.295121 0.005216 3.90661 0.007 -0.301645 0.004004 3.923277 0.005 -0.103877 -0.290421 0.005852 3.896908 0.007
71
+ C C31 1 0.94090280 0.36808581 0.87635577 1 -0.295095 0.005218 3.906713 0.007 -0.301629 0.004007 3.923389 0.005 -0.103828 -0.290424 0.005855 3.897002 0.007
72
+ C C32 1 0.94091587 0.13191100 0.37636958 1 -0.295113 0.005218 3.906704 0.007 -0.301645 0.004005 3.923377 0.005 -0.103812 -0.290413 0.005854 3.897001 0.007
73
+ C C33 1 0.05908604 0.63191219 0.12363994 1 -0.294965 0.005216 3.906582 0.007 -0.301495 0.004005 3.923253 0.005 -0.103794 -0.29029 0.005853 3.89687 0.007
74
+ C C34 1 0.17471574 0.77614210 0.58300555 1 0.294616 -0.002311 4.048714 -0.002 0.305397 -0.002816 4.069323 -0.002 0.082841 0.287066 -0.002308 4.036015 -0.002
75
+ C C35 1 0.82526471 0.27613474 0.91698540 1 0.294509 -0.002313 4.049064 -0.002 0.305294 -0.002816 4.069687 -0.002 0.082705 0.286959 -0.00231 4.036378 -0.002
76
+ C C36 1 0.82527596 0.22386293 0.41699176 1 0.294453 -0.002312 4.049048 -0.002 0.305234 -0.002813 4.069667 -0.002 0.082724 0.286905 -0.002309 4.036351 -0.002
77
+ C C37 1 0.17473137 0.72386728 0.08301781 1 0.294276 -0.002312 4.049111 -0.002 0.305056 -0.002816 4.069737 -0.002 0.082628 0.286727 -0.002309 4.036426 -0.002
78
+ C C38 1 0.37062088 0.77593137 0.64794320 1 -0.231409 0.00401 3.965185 0.005 -0.236839 0.003351 3.985214 0.004 -0.106841 -0.229801 0.006751 3.954029 0.008
79
+ C C39 1 0.62936821 0.27593385 0.85205554 1 -0.231185 0.004012 3.965761 0.005 -0.236619 0.003353 3.985795 0.004 -0.106789 -0.229577 0.006752 3.954606 0.008
80
+ C C40 1 0.62937943 0.22407266 0.35205992 1 -0.231296 0.004011 3.965357 0.005 -0.236729 0.003352 3.98539 0.004 -0.106873 -0.229691 0.006751 3.954204 0.008
81
+ C C41 1 0.37062789 0.72407821 0.14794865 1 -0.230971 0.00401 3.965642 0.005 -0.2364 0.003352 3.985675 0.004 -0.106734 -0.22937 0.006749 3.954488 0.008
82
+ C C42 1 0.66430923 0.86562073 0.81818305 1 0.583813 -0.005404 4.162246 -0.003 0.623681 -0.003128 4.150739 -0.001 0.206919 0.555752 -0.008253 4.170067 -0.005
83
+ C C43 1 0.33568524 0.36563767 0.68181678 1 0.583873 -0.005402 4.161669 -0.003 0.623749 -0.003125 4.150151 -0.001 0.206846 0.555815 -0.008248 4.169491 -0.005
84
+ C C44 1 0.33569515 0.13437427 0.18181402 1 0.583775 -0.005403 4.162413 -0.003 0.62364 -0.003128 4.150909 -0.001 0.206852 0.555715 -0.00825 4.170234 -0.005
85
+ C C45 1 0.66430651 0.63436034 0.31818253 1 0.58401 -0.005402 4.161743 -0.003 0.62388 -0.003125 4.150227 -0.001 0.206951 0.555956 -0.008249 4.169557 -0.005
86
+ C C46 1 0.14146748 0.96093962 0.72962479 1 0.294947 -0.001601 4.071302 -0.001 0.304946 -0.003226 4.091075 -0.002 0.085969 0.286997 -0.000165 4.059173 0.0
87
+ C C47 1 0.85854919 0.46094235 0.77036575 1 0.295022 -0.001601 4.071234 -0.001 0.305033 -0.003232 4.090996 -0.002 0.086039 0.287065 -0.000165 4.05912 0.0
88
+ C C48 1 0.85854836 0.03906040 0.27037969 1 0.295041 -0.0016 4.071432 -0.001 0.305045 -0.00323 4.091211 -0.002 0.086031 0.287091 -0.000164 4.059307 0.0
89
+ C C49 1 0.14144522 0.53905867 0.22962720 1 0.29489 -0.0016 4.071343 -0.001 0.3049 -0.00323 4.091114 -0.002 0.085947 0.286932 -0.000165 4.059221 0.0
90
+ C C50 1 0.45292634 0.86803100 0.75370898 1 -0.011297 -0.003292 4.05272 -0.002 -0.01604 -0.002983 4.074012 -0.002 -0.024049 -0.007656 -0.004028 4.038834 -0.003
91
+ C C51 1 0.54708245 0.36803239 0.74629684 1 -0.011517 -0.003294 4.052987 -0.002 -0.016259 -0.002987 4.074277 -0.002 -0.024129 -0.007876 -0.004028 4.039104 -0.003
92
+ C C52 1 0.54707814 0.13196700 0.24629207 1 -0.011473 -0.003294 4.052826 -0.002 -0.016216 -0.002988 4.074121 -0.002 -0.024109 -0.007831 -0.004029 4.038944 -0.003
93
+ C C53 1 0.45291643 0.63197064 0.25370598 1 -0.011746 -0.003294 4.053053 -0.002 -0.01649 -0.002984 4.074351 -0.002 -0.024201 -0.008103 -0.004027 4.039169 -0.003
94
+ C C54 1 0.66156274 0.46001056 0.70491169 1 -0.233345 0.002607 3.950304 0.004 -0.237931 0.002316 3.968035 0.003 -0.101403 -0.231471 0.004298 3.939725 0.005
95
+ C C55 1 0.33844135 0.96000904 0.79508409 1 -0.233394 0.002605 3.950132 0.004 -0.237973 0.002311 3.967846 0.003 -0.101456 -0.231543 0.004295 3.939611 0.005
96
+ C C56 1 0.33842602 0.53998744 0.29508104 1 -0.23325 0.002606 3.950171 0.004 -0.237834 0.002313 3.967882 0.003 -0.10138 -0.231393 0.004295 3.939628 0.005
97
+ C C57 1 0.66156882 0.03998595 0.20491918 1 -0.2334 0.002605 3.950284 0.004 -0.237973 0.002315 3.967984 0.003 -0.101418 -0.231538 0.004294 3.939738 0.005
98
+ N N58 1 0.09685413 0.68319119 0.47351899 1 -0.59029 -0.010405 3.531401 -0.008 -0.623903 -0.009031 3.530837 -0.007 -0.618984 -0.569194 -0.009173 3.532413 -0.007
99
+ N N59 1 0.90314044 0.18318441 0.02647689 1 -0.590452 -0.010405 3.531311 -0.008 -0.624061 -0.009032 3.53069 -0.007 -0.619042 -0.569384 -0.009172 3.532396 -0.007
100
+ N N60 1 0.90314757 0.31680883 0.52648344 1 -0.590265 -0.010406 3.531453 -0.008 -0.623863 -0.009034 3.530841 -0.007 -0.61892 -0.569171 -0.009174 3.532467 -0.007
101
+ N N61 1 0.09685691 0.81681661 0.97352064 1 -0.590292 -0.010406 3.531382 -0.008 -0.623899 -0.009033 3.530766 -0.007 -0.618985 -0.569224 -0.009174 3.532423 -0.007
102
+ N N62 1 0.02958887 0.04947276 0.78017127 1 -0.606645 0.021244 3.376688 0.033 -0.629935 0.018276 3.372451 0.029 -0.588076 -0.589702 0.02436 3.378415 0.035
103
+ N N63 1 0.97042052 0.54947197 0.71982515 1 -0.606665 0.02124 3.37688 0.033 -0.629965 0.018276 3.372639 0.029 -0.588125 -0.589701 0.024357 3.378591 0.035
104
+ N N64 1 0.97042140 0.95053328 0.21983597 1 -0.606602 0.021239 3.377059 0.033 -0.629906 0.018273 3.372835 0.029 -0.588141 -0.589649 0.024355 3.378754 0.035
105
+ N N65 1 0.02957110 0.45052101 0.28016918 1 -0.606546 0.021242 3.37677 0.033 -0.629845 0.018276 3.372537 0.029 -0.588054 -0.589594 0.024359 3.378514 0.035
106
+ O O66 1 0.75852685 0.77922658 0.77545236 1 -0.566087 -0.002981 2.222154 -0.002 -0.588514 -0.002783 2.212681 -0.002 -0.318844 -0.550858 -0.004208 2.22957 -0.003
107
+ O O67 1 0.24146425 0.27924676 0.72456654 1 -0.566181 -0.002979 2.221853 -0.002 -0.588605 -0.002781 2.212351 -0.002 -0.318833 -0.550947 -0.004205 2.229268 -0.003
108
+ O O68 1 0.24147596 0.22076841 0.22453844 1 -0.566145 -0.00298 2.22219 -0.002 -0.588567 -0.002781 2.212698 -0.002 -0.318846 -0.550904 -0.004207 2.229599 -0.003
109
+ O O69 1 0.75853344 0.72075225 0.27544493 1 -0.566267 -0.00298 2.221888 -0.002 -0.588675 -0.002781 2.212378 -0.002 -0.318916 -0.551033 -0.004206 2.229297 -0.003
110
+ O O70 1 0.73563266 0.95446050 0.91304623 1 -0.539823 -0.005112 2.450571 -0.003 -0.582616 -0.00732 2.440495 -0.004 -0.313325 -0.512039 -0.002533 2.456243 -0.001
111
+ O O71 1 0.26437135 0.45446827 0.58695263 1 -0.539779 -0.005112 2.450689 -0.003 -0.582549 -0.007323 2.440604 -0.004 -0.313219 -0.51197 -0.002533 2.456345 -0.001
112
+ O O72 1 0.26437880 0.04553651 0.08695237 1 -0.53971 -0.005112 2.450647 -0.003 -0.582505 -0.007324 2.440575 -0.004 -0.313233 -0.511929 -0.002533 2.456318 -0.001
113
+ O O73 1 0.73561744 0.54552171 0.41304109 1 -0.539792 -0.005112 2.450692 -0.003 -0.582564 -0.007324 2.440603 -0.004 -0.313236 -0.511988 -0.002533 2.456354 -0.001
qmof_database/relaxed_structures/qmof-3b01793.cif ADDED
@@ -0,0 +1,193 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn3H26(CO)22
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.06413642
5
+ _cell_length_b 12.10688316
6
+ _cell_length_c 14.20702322
7
+ _cell_angle_alpha 90.00006929
8
+ _cell_angle_beta 89.99991067
9
+ _cell_angle_gamma 90.58833992
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn3H26(CO)22
12
+ _chemical_formula_sum 'Zn6 H52 C44 O44'
13
+ _cell_volume 1386.98067727
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 0.85023275 0.32515401 0.22262067 1 0 1.201224 0 1.681202 0 0 1.01215 0 2.168379 0 0 1.064355 0 2.100955 0 0 0.699937 0.974996 0 2.215337 0
49
+ Zn Zn1 1 0.64976661 0.17484507 0.72262057 1 0 1.201255 0 1.681176 0 0 1.012175 0 2.168343 0 0 1.064372 0 2.100921 0 0 0.699938 0.975015 0 2.215309 0
50
+ Zn Zn2 1 0.14976823 0.67484601 0.77737918 1 0 1.201253 0 1.681182 0 0 1.012183 0 2.168365 0 0 1.064382 0 2.100938 0 0 0.699945 0.975021 0 2.215328 0
51
+ Zn Zn3 1 0.35023312 0.82515412 0.27737928 1 0 1.20124 0 1.681158 0 0 1.012169 0 2.168331 0 0 1.064369 0 2.100908 0 0 0.69995 0.97501 0 2.215294 0
52
+ Zn Zn4 1 0.50000049 0.49999960 0.49999992 1 0 1.245139 0 1.643806 0 0 1.098389 0 2.084743 0 0 1.14182 0 2.025343 0 0 0.677731 1.067626 0 2.125783 0
53
+ Zn Zn5 1 0.00000000 0.00000000 0.00000000 1 0 1.24518 0 1.643767 0 0 1.098444 0 2.084695 0 0 1.141874 0 2.025294 0 0 0.677758 1.06768 0 2.125761 0
54
+ H H6 1 0.95489074 0.44803051 0.33750049 1 0 0.417492 0 0.890764 0 0 0.385048 0 0.955899 0 0 0.396975 0 0.938495 0 0 0.292214 0.376607 0 0.968207 0
55
+ H H7 1 0.54511203 0.05196874 0.83750176 1 0 0.417528 0 0.890707 0 0 0.385102 0 0.955838 0 0 0.397033 0 0.938427 0 0 0.292211 0.376659 0 0.968148 0
56
+ H H8 1 0.04511023 0.55196868 0.66249865 1 0 0.417523 0 0.890712 0 0 0.385086 0 0.955845 0 0 0.397015 0 0.938439 0 0 0.292224 0.376643 0 0.968159 0
57
+ H H9 1 0.45488895 0.94803128 0.16249879 1 0 0.417476 0 0.890783 0 0 0.385039 0 0.95591 0 0 0.396966 0 0.938507 0 0 0.292207 0.376596 0 0.968221 0
58
+ H H10 1 0.98842089 0.53631866 0.25286773 1 0 0.437641 0 0.864182 0 0 0.404924 0 0.929465 0 0 0.416759 0 0.912607 0 0 0.291906 0.396564 0 0.941342 0
59
+ H H11 1 0.51157876 0.96367977 0.75286875 1 0 0.43764 0 0.864181 0 0 0.404929 0 0.929456 0 0 0.416765 0 0.912597 0 0 0.291915 0.396572 0 0.941326 0
60
+ H H12 1 0.01157761 0.46368135 0.74713141 1 0 0.437631 0 0.864197 0 0 0.404917 0 0.929476 0 0 0.416752 0 0.912618 0 0 0.291913 0.396559 0 0.941347 0
61
+ H H13 1 0.48841973 0.03631941 0.24713109 1 0 0.437628 0 0.86421 0 0 0.404918 0 0.929482 0 0 0.416753 0 0.912622 0 0 0.291898 0.396558 0 0.941355 0
62
+ H H14 1 0.45876110 0.54323902 0.68973429 1 0 0.440387 0 0.844473 0 0 0.409256 0 0.907476 0 0 0.419656 0 0.892322 0 0 0.300528 0.401867 0 0.918235 0
63
+ H H15 1 0.04123923 0.95675933 0.18973480 1 0 0.440377 0 0.844406 0 0 0.409315 0 0.907398 0 0 0.419719 0 0.892234 0 0 0.300557 0.40193 0 0.918154 0
64
+ H H16 1 0.54123739 0.45676017 0.31026555 1 0 0.440376 0 0.844466 0 0 0.409272 0 0.907472 0 0 0.419677 0 0.892307 0 0 0.300525 0.401881 0 0.918239 0
65
+ H H17 1 0.95876050 0.04323986 0.81026575 1 0 0.440386 0 0.844403 0 0 0.409322 0 0.90739 0 0 0.419724 0 0.892227 0 0 0.30055 0.401933 0 0.91815 0
66
+ H H18 1 0.51979409 0.41903294 0.66749520 1 0 0.439935 0 0.837222 0 0 0.411078 0 0.901786 0 0 0.421412 0 0.886456 0 0 0.307002 0.40373 0 0.912694 0
67
+ H H19 1 0.98020541 0.08096523 0.16749564 1 0 0.439938 0 0.83719 0 0 0.411078 0 0.901776 0 0 0.42141 0 0.88645 0 0 0.307001 0.403732 0 0.912679 0
68
+ H H20 1 0.48020564 0.58096625 0.33250465 1 0 0.439934 0 0.837256 0 0 0.411066 0 0.901794 0 0 0.421395 0 0.886474 0 0 0.307011 0.403721 0 0.912695 0
69
+ H H21 1 0.01979557 0.91903479 0.83250491 1 0 0.439908 0 0.837285 0 0 0.411037 0 0.901836 0 0 0.421365 0 0.886517 0 0 0.306985 0.403692 0 0.912737 0
70
+ H H22 1 0.16856906 0.44782478 0.45947431 1 0 0.429691 0 0.86622 0 0 0.399531 0 0.927044 0 0 0.409552 0 0.912451 0 0 0.294908 0.392451 0 0.937355 0
71
+ H H23 1 0.33143017 0.05217463 0.95947392 1 0 0.429678 0 0.866239 0 0 0.399526 0 0.927053 0 0 0.409544 0 0.912464 0 0 0.294909 0.392446 0 0.937362 0
72
+ H H24 1 0.83143067 0.55217441 0.54052553 1 0 0.429703 0 0.866202 0 0 0.399541 0 0.927029 0 0 0.409561 0 0.912437 0 0 0.294921 0.392464 0 0.937334 0
73
+ H H25 1 0.66856957 0.94782456 0.04052592 1 0 0.429681 0 0.866233 0 0 0.399528 0 0.927049 0 0 0.409548 0 0.912456 0 0 0.294913 0.392452 0 0.937352 0
74
+ H H26 1 0.17211834 0.56312862 0.50918288 1 0 0.428275 0 0.86441 0 0 0.399607 0 0.923219 0 0 0.409055 0 0.909484 0 0 0.297097 0.392924 0 0.932937 0
75
+ H H27 1 0.32788250 0.93687113 0.00918312 1 0 0.428265 0 0.864422 0 0 0.39961 0 0.92321 0 0 0.409059 0 0.909474 0 0 0.297102 0.39293 0 0.932922 0
76
+ H H28 1 0.82788264 0.43687140 0.49081696 1 0 0.428273 0 0.864411 0 0 0.399609 0 0.923215 0 0 0.409058 0 0.909479 0 0 0.297096 0.392923 0 0.932938 0
77
+ H H29 1 0.67211722 0.06312723 0.99081673 1 0 0.428282 0 0.8644 0 0 0.399628 0 0.923187 0 0 0.409077 0 0.909452 0 0 0.297109 0.392945 0 0.932906 0
78
+ H H30 1 0.08168637 0.29323551 0.58254157 1 0 0.119816 0 0.963577 0 0 0.127936 0 1.028246 0 0 0.132056 0 1.025286 0 0 0.107643 0.124961 0 1.030492 0
79
+ H H31 1 0.41831141 0.20676420 0.08254149 1 0 0.119824 0 0.963561 0 0 0.127948 0 1.028232 0 0 0.132065 0 1.025269 0 0 0.10764 0.12497 0 1.030482 0
80
+ H H32 1 0.91831212 0.70676368 0.41745827 1 0 0.119862 0 0.963536 0 0 0.127986 0 1.028215 0 0 0.132102 0 1.02525 0 0 0.107659 0.125008 0 1.030461 0
81
+ H H33 1 0.58168708 0.79323499 0.91745906 1 0 0.119857 0 0.963544 0 0 0.127982 0 1.028213 0 0 0.132099 0 1.025249 0 0 0.107657 0.125003 0 1.030456 0
82
+ H H34 1 0.31160670 0.97915187 0.63295844 1 0 0.142109 0 0.974929 0 0 0.149168 0 1.040673 0 0 0.153888 0 1.036912 0 0 0.112688 0.145778 0 1.043514 0
83
+ H H35 1 0.18839630 0.52084889 0.13295766 1 0 0.142131 0 0.974931 0 0 0.149171 0 1.040699 0 0 0.15389 0 1.036935 0 0 0.112695 0.145779 0 1.043548 0
84
+ H H36 1 0.68839304 0.02084732 0.36704352 1 0 0.142119 0 0.974952 0 0 0.149181 0 1.040687 0 0 0.1539 0 1.036925 0 0 0.112694 0.145786 0 1.043536 0
85
+ H H37 1 0.81160592 0.47915113 0.86704148 1 0 0.14209 0 0.974936 0 0 0.149149 0 1.040688 0 0 0.153867 0 1.036925 0 0 0.112679 0.145755 0 1.043531 0
86
+ H H38 1 0.13348277 0.06200202 0.35420155 1 0 0.133881 0 0.938923 0 0 0.143477 0 1.000197 0 0 0.147812 0 0.997396 0 0 0.112223 0.140353 0 1.00235 0
87
+ H H39 1 0.36651675 0.43799807 0.85420082 1 0 0.133876 0 0.93891 0 0 0.143469 0 1.000189 0 0 0.147804 0 0.997388 0 0 0.112221 0.140346 0 1.002337 0
88
+ H H40 1 0.86651821 0.93799800 0.64579900 1 0 0.133868 0 0.938925 0 0 0.143443 0 1.000226 0 0 0.147778 0 0.997427 0 0 0.112226 0.140319 0 1.002375 0
89
+ H H41 1 0.63348297 0.56200029 0.14579832 1 0 0.133884 0 0.938926 0 0 0.143469 0 1.00021 0 0 0.147805 0 0.997407 0 0 0.112223 0.140347 0 1.002362 0
90
+ H H42 1 0.21604468 0.32622993 0.71713271 1 0 0.102936 0 0.930471 0 0 0.111522 0 0.996583 0 0 0.11344 0 0.994865 0 0 0.113146 0.110152 0 0.997872 0
91
+ H H43 1 0.28395401 0.17377327 0.21713271 1 0 0.102915 0 0.930503 0 0 0.111528 0 0.996587 0 0 0.113447 0 0.994869 0 0 0.113152 0.110155 0 0.997873 0
92
+ H H44 1 0.78395261 0.67377338 0.28286573 1 0 0.10291 0 0.930483 0 0 0.111521 0 0.996578 0 0 0.113445 0 0.994859 0 0 0.113164 0.11015 0 0.997863 0
93
+ H H45 1 0.71604450 0.82622757 0.78286784 1 0 0.102913 0 0.930516 0 0 0.11154 0 0.996587 0 0 0.113459 0 0.99487 0 0 0.113149 0.110168 0 0.997872 0
94
+ H H46 1 0.19854015 0.25285157 0.82542630 1 0 0.103328 0 0.942464 0 0 0.114161 0 1.005512 0 0 0.115254 0 1.00546 0 0 0.116197 0.113337 0 1.005735 0
95
+ H H47 1 0.30145950 0.24715262 0.32542636 1 0 0.103388 0 0.942422 0 0 0.114214 0 1.005485 0 0 0.115309 0 1.005429 0 0 0.116192 0.113388 0 1.005706 0
96
+ H H48 1 0.80145840 0.74715258 0.17457284 1 0 0.103342 0 0.942407 0 0 0.114162 0 1.005488 0 0 0.115259 0 1.005437 0 0 0.116182 0.113335 0 1.005712 0
97
+ H H49 1 0.69854027 0.75284988 0.67457419 1 0 0.103388 0 0.942454 0 0 0.114225 0 1.005503 0 0 0.115319 0 1.005451 0 0 0.116216 0.113397 0 1.005726 0
98
+ H H50 1 0.29044227 0.81930831 0.57025768 1 0 0.104028 0 0.940962 0 0 0.113245 0 1.005519 0 0 0.114798 0 1.004737 0 0 0.114647 0.112072 0 1.00625 0
99
+ H H51 1 0.20955963 0.68069070 0.07025776 1 0 0.104076 0 0.940928 0 0 0.113302 0 1.005475 0 0 0.114857 0 1.004693 0 0 0.114677 0.112131 0 1.006205 0
100
+ H H52 1 0.70955870 0.18069088 0.42974286 1 0 0.104019 0 0.940949 0 0 0.113243 0 1.00552 0 0 0.114797 0 1.004737 0 0 0.114651 0.11207 0 1.006254 0
101
+ H H53 1 0.79044133 0.31930767 0.92974208 1 0 0.10406 0 0.940938 0 0 0.113289 0 1.00548 0 0 0.114844 0 1.004697 0 0 0.114679 0.11212 0 1.006206 0
102
+ H H54 1 0.48456462 0.88397262 0.54751747 1 0 0.092031 0 0.946609 0 0 0.101266 0 1.013716 0 0 0.102256 0 1.014035 0 0 0.110703 0.100525 0 1.013605 0
103
+ H H55 1 0.01543611 0.61602635 0.04751765 1 0 0.09204 0 0.946601 0 0 0.101286 0 1.013715 0 0 0.102278 0 1.014033 0 0 0.1107 0.100548 0 1.013599 0
104
+ H H56 1 0.51543511 0.11602657 0.45248308 1 0 0.092016 0 0.946608 0 0 0.10126 0 1.013726 0 0 0.102251 0 1.014045 0 0 0.110701 0.10052 0 1.013618 0
105
+ H H57 1 0.98456486 0.38397284 0.95248219 1 0 0.092013 0 0.946596 0 0 0.101249 0 1.013725 0 0 0.10224 0 1.014043 0 0 0.110678 0.100507 0 1.013614 0
106
+ C C58 1 0.09889451 0.18436483 0.46377771 1 0 -0.030996 0 3.804459 0 0 -0.009863 0 4.050033 0 0 -0.013686 0 4.071252 0 0 -0.023104 -0.007324 0 4.035671 0
107
+ C C59 1 0.40110594 0.31563459 0.96377683 1 0 -0.03094 0 3.804308 0 0 -0.009868 0 4.049969 0 0 -0.013692 0 4.071185 0 0 -0.023108 -0.007336 0 4.035614 0
108
+ C C60 1 0.90110398 0.81563436 0.53622354 1 0 -0.031066 0 3.804499 0 0 -0.009931 0 4.050087 0 0 -0.013754 0 4.071305 0 0 -0.023191 -0.00739 0 4.035722 0
109
+ C C61 1 0.59889627 0.68436460 0.03622302 1 0 -0.031037 0 3.804435 0 0 -0.009908 0 4.050011 0 0 -0.013731 0 4.071226 0 0 -0.023155 -0.007366 0 4.03565 0
110
+ C C62 1 0.12388915 0.21313285 0.55837741 1 0 -0.217402 0 3.721188 0 0 -0.256487 0 3.980782 0 0 -0.260777 0 3.999053 0 0 -0.114383 -0.253604 0 3.968618 0
111
+ C C63 1 0.37610995 0.28686765 0.05837745 1 0 -0.217483 0 3.721143 0 0 -0.256557 0 3.980776 0 0 -0.260841 0 3.999043 0 0 -0.114408 -0.253661 0 3.968605 0
112
+ C C64 1 0.87610936 0.78686716 0.44162244 1 0 -0.217478 0 3.721183 0 0 -0.25659 0 3.980816 0 0 -0.26087 0 3.999072 0 0 -0.114396 -0.253693 0 3.968638 0
113
+ C C65 1 0.62388978 0.71313154 0.94162240 1 0 -0.217469 0 3.721094 0 0 -0.256589 0 3.980699 0 0 -0.260871 0 3.998963 0 0 -0.114416 -0.253689 0 3.968509 0
114
+ C C66 1 0.19938479 0.13722881 0.61801122 1 0 0.302063 0 3.812147 0 0 0.296828 0 4.073606 0 0 0.308517 0 4.0888 0 0 0.083737 0.288696 0 4.063359 0
115
+ C C67 1 0.30061539 0.36277178 0.11801070 1 0 0.302127 0 3.81217 0 0 0.296859 0 4.073645 0 0 0.308557 0 4.088832 0 0 0.083738 0.28872 0 4.063408 0
116
+ C C68 1 0.80061495 0.86277121 0.38198933 1 0 0.302129 0 3.812262 0 0 0.296872 0 4.073736 0 0 0.308576 0 4.08892 0 0 0.083768 0.288731 0 4.0635 0
117
+ C C69 1 0.69938559 0.63722824 0.88198914 1 0 0.302087 0 3.812221 0 0 0.296909 0 4.073608 0 0 0.308592 0 4.088796 0 0 0.083777 0.288766 0 4.063372 0
118
+ C C70 1 0.25647961 0.03625727 0.58324242 1 0 -0.292812 0 3.677839 0 0 -0.325504 0 3.933873 0 0 -0.332316 0 3.949527 0 0 -0.113553 -0.320827 0 3.923464 0
119
+ C C71 1 0.24352192 0.46374492 0.08324276 1 0 -0.292825 0 3.677929 0 0 -0.325472 0 3.933921 0 0 -0.332296 0 3.949604 0 0 -0.113533 -0.320796 0 3.923523 0
120
+ C C72 1 0.74352014 0.96374357 0.41675813 1 0 -0.292798 0 3.677886 0 0 -0.325478 0 3.93388 0 0 -0.332305 0 3.949567 0 0 -0.113537 -0.320795 0 3.923476 0
121
+ C C73 1 0.75648031 0.53625592 0.91675708 1 0 -0.292782 0 3.67788 0 0 -0.325488 0 3.933839 0 0 -0.332319 0 3.949543 0 0 -0.113555 -0.320799 0 3.923432 0
122
+ C C74 1 0.23721373 0.01156810 0.48784735 1 0 0.290711 0 3.805736 0 0 0.286378 0 4.065385 0 0 0.29722 0 4.081545 0 0 0.080564 0.27885 0 4.054436 0
123
+ C C75 1 0.26278914 0.48843219 0.98784606 1 0 0.290658 0 3.805934 0 0 0.286317 0 4.065574 0 0 0.297157 0 4.081732 0 0 0.080537 0.278789 0 4.054618 0
124
+ C C76 1 0.76278725 0.98843192 0.51215461 1 0 0.290665 0 3.805745 0 0 0.28636 0 4.065362 0 0 0.2972 0 4.08152 0 0 0.080549 0.278833 0 4.054406 0
125
+ C C77 1 0.73721183 0.51156700 0.01215308 1 0 0.290707 0 3.805806 0 0 0.28642 0 4.065384 0 0 0.297259 0 4.08154 0 0 0.08058 0.27888 0 4.054449 0
126
+ C C78 1 0.15404431 0.08378280 0.42757442 1 0 -0.201977 0 3.700719 0 0 -0.23959 0 3.959881 0 0 -0.243744 0 3.977963 0 0 -0.104572 -0.236752 0 3.947819 0
127
+ C C79 1 0.34595624 0.41621658 0.92757439 1 0 -0.201963 0 3.700737 0 0 -0.239555 0 3.959919 0 0 -0.243707 0 3.977999 0 0 -0.104564 -0.23671 0 3.947843 0
128
+ C C80 1 0.84595665 0.91621557 0.57242613 1 0 -0.201916 0 3.700828 0 0 -0.239516 0 3.959972 0 0 -0.243669 0 3.978056 0 0 -0.104536 -0.236672 0 3.947897 0
129
+ C C81 1 0.65404474 0.58378344 0.07242475 1 0 -0.20198 0 3.700892 0 0 -0.239588 0 3.960016 0 0 -0.243739 0 3.978096 0 0 -0.104567 -0.236752 0 3.947959 0
130
+ C C82 1 0.01115906 0.26434274 0.40141920 1 0 0.661729 0 3.864392 0 0 0.605795 0 4.158449 0 0 0.639755 0 4.150732 0 0 0.220834 0.582779 0 4.16292 0
131
+ C C83 1 0.48884033 0.23565659 0.90141956 1 0 0.661734 0 3.864172 0 0 0.60582 0 4.158226 0 0 0.639779 0 4.150511 0 0 0.22088 0.582801 0 4.162707 0
132
+ C C84 1 0.98884068 0.73565727 0.59858135 1 0 0.661771 0 3.864313 0 0 0.605827 0 4.158372 0 0 0.639785 0 4.150659 0 0 0.220859 0.582803 0 4.162856 0
133
+ C C85 1 0.51115940 0.76434177 0.09858099 1 0 0.661727 0 3.864305 0 0 0.605804 0 4.158354 0 0 0.639764 0 4.150637 0 0 0.220865 0.582774 0 4.162843 0
134
+ C C86 1 0.16117427 0.25281657 0.75119331 1 0 -0.088752 0 3.640189 0 0 -0.143565 0 3.899337 0 0 -0.141104 0 3.901355 0 0 -0.070154 -0.145353 0 3.89807 0
135
+ C C87 1 0.33882556 0.24718586 0.25119264 1 0 -0.088867 0 3.640267 0 0 -0.143689 0 3.899443 0 0 -0.141215 0 3.901464 0 0 -0.070194 -0.145474 0 3.898161 0
136
+ C C88 1 0.83882549 0.74718510 0.24880583 1 0 -0.088679 0 3.640047 0 0 -0.143529 0 3.899244 0 0 -0.141069 0 3.901294 0 0 -0.070122 -0.145315 0 3.897964 0
137
+ C C89 1 0.66117419 0.75281498 0.74880720 1 0 -0.088886 0 3.640376 0 0 -0.143768 0 3.899551 0 0 -0.141312 0 3.901575 0 0 -0.070221 -0.145556 0 3.898276 0
138
+ C C90 1 0.97273869 0.25947974 0.74993161 1 0 0.669879 0 3.868261 0 0 0.61214 0 4.178999 0 0 0.645185 0 4.172504 0 0 0.213226 0.589684 0 4.182691 0
139
+ C C91 1 0.52725940 0.24052351 0.24992980 1 0 0.669985 0 3.868123 0 0 0.612133 0 4.179038 0 0 0.64517 0 4.172559 0 0 0.213226 0.589697 0 4.182703 0
140
+ C C92 1 0.02726107 0.74052193 0.25006753 1 0 0.669893 0 3.868303 0 0 0.612087 0 4.179159 0 0 0.645124 0 4.17268 0 0 0.213198 0.589648 0 4.182827 0
141
+ C C93 1 0.47274033 0.75947568 0.75007005 1 0 0.669998 0 3.868301 0 0 0.612317 0 4.178956 0 0 0.645356 0 4.172473 0 0 0.21329 0.589868 0 4.182641 0
142
+ C C94 1 0.37691691 0.84351701 0.51388202 1 0 -0.092219 0 3.657414 0 0 -0.149446 0 3.919772 0 0 -0.147004 0 3.921286 0 0 -0.073067 -0.151089 0 3.918633 0
143
+ C C95 1 0.12308391 0.65648192 0.01388215 1 0 -0.092258 0 3.657476 0 0 -0.149584 0 3.919855 0 0 -0.147139 0 3.921365 0 0 -0.073073 -0.151226 0 3.918719 0
144
+ C C96 1 0.62308282 0.15648218 0.48611853 1 0 -0.09216 0 3.657387 0 0 -0.149442 0 3.919819 0 0 -0.147001 0 3.921333 0 0 -0.073052 -0.151087 0 3.918682 0
145
+ C C97 1 0.87691706 0.34351727 0.98611770 1 0 -0.092219 0 3.657434 0 0 -0.149539 0 3.91984 0 0 -0.147094 0 3.921348 0 0 -0.073092 -0.151178 0 3.918696 0
146
+ C C98 1 0.43736765 0.74001762 0.46653775 1 0 0.712492 0 3.825372 0 0 0.65622 0 4.12526 0 0 0.690122 0 4.119131 0 0 0.227019 0.633039 0 4.128779 0
147
+ C C99 1 0.06263315 0.75998029 0.96653993 1 0 0.712447 0 3.825482 0 0 0.656345 0 4.125106 0 0 0.690245 0 4.118977 0 0 0.227099 0.633166 0 4.128623 0
148
+ C C100 1 0.56263209 0.25998240 0.53346139 1 0 0.712434 0 3.825404 0 0 0.65618 0 4.125283 0 0 0.690081 0 4.119155 0 0 0.227008 0.633009 0 4.128791 0
149
+ C C101 1 0.93736658 0.24001890 0.03345992 1 0 0.712465 0 3.825316 0 0 0.65634 0 4.124982 0 0 0.690245 0 4.118849 0 0 0.227123 0.633161 0 4.128507 0
150
+ O O102 1 0.99633989 0.36464069 0.42948310 1 0 -0.670677 0 2.03971 0 0 -0.592973 0 2.244899 0 0 -0.618685 0 2.232803 0 0 -0.310418 -0.575128 0 2.252891 0
151
+ O O103 1 0.50365766 0.13535786 0.92948309 1 0 -0.67067 0 2.039608 0 0 -0.593012 0 2.24484 0 0 -0.618723 0 2.232741 0 0 -0.310461 -0.575164 0 2.252831 0
152
+ O O104 1 0.00366108 0.63535851 0.57051674 1 0 -0.670717 0 2.039687 0 0 -0.592992 0 2.24487 0 0 -0.618704 0 2.232771 0 0 -0.310429 -0.575143 0 2.252863 0
153
+ O O105 1 0.49634083 0.86464051 0.07051746 1 0 -0.670651 0 2.039583 0 0 -0.592984 0 2.244792 0 0 -0.618697 0 2.232697 0 0 -0.310444 -0.575132 0 2.252781 0
154
+ O O106 1 0.95530349 0.22845011 0.32316099 1 0 -0.632168 0 2.050528 0 0 -0.562333 0 2.327169 0 0 -0.589488 0 2.311094 0 0 -0.307765 -0.543444 0 2.337728 0
155
+ O O107 1 0.54469560 0.27154911 0.82316037 1 0 -0.632246 0 2.050443 0 0 -0.562362 0 2.327014 0 0 -0.589518 0 2.31094 0 0 -0.307802 -0.543471 0 2.337579 0
156
+ O O108 1 0.04469624 0.77154908 0.67683886 1 0 -0.63218 0 2.050513 0 0 -0.562334 0 2.327137 0 0 -0.58949 0 2.311066 0 0 -0.307769 -0.543442 0 2.337703 0
157
+ O O109 1 0.45530289 0.72845008 0.17683877 1 0 -0.632173 0 2.050568 0 0 -0.562335 0 2.327197 0 0 -0.589489 0 2.311121 0 0 -0.307771 -0.543445 0 2.337766 0
158
+ O O110 1 0.22458735 0.15330079 0.71238215 1 0 -0.25628 0 2.32762 0 0 -0.191302 0 2.559306 0 0 -0.207061 0 2.55985 0 0 -0.180709 -0.180102 0 2.558638 0
159
+ O O111 1 0.27541134 0.34670158 0.21238163 1 0 -0.256195 0 2.327667 0 0 -0.191175 0 2.559331 0 0 -0.206956 0 2.559891 0 0 -0.18061 -0.179976 0 2.558667 0
160
+ O O112 1 0.77541241 0.84670088 0.28761840 1 0 -0.256292 0 2.327642 0 0 -0.191261 0 2.559307 0 0 -0.207048 0 2.559877 0 0 -0.180699 -0.180063 0 2.558644 0
161
+ O O113 1 0.72458966 0.65330009 0.78761821 1 0 -0.256184 0 2.327687 0 0 -0.191226 0 2.559372 0 0 -0.206971 0 2.559912 0 0 -0.180659 -0.180026 0 2.558706 0
162
+ O O114 1 0.90587414 0.35207373 0.75921794 1 0 -0.600778 0 1.979166 0 0 -0.544841 0 2.20447 0 0 -0.569847 0 2.194442 0 0 -0.301424 -0.527373 0 2.210894 0
163
+ O O115 1 0.59412514 0.14792788 0.25921597 1 0 -0.600842 0 1.978992 0 0 -0.54488 0 2.204355 0 0 -0.569879 0 2.194332 0 0 -0.301439 -0.527417 0 2.210768 0
164
+ O O116 1 0.09412313 0.64792711 0.24078191 1 0 -0.600867 0 1.979234 0 0 -0.544878 0 2.204539 0 0 -0.569884 0 2.194529 0 0 -0.30143 -0.527414 0 2.210955 0
165
+ O O117 1 0.40587334 0.85207048 0.74078387 1 0 -0.600835 0 1.979114 0 0 -0.544934 0 2.204408 0 0 -0.569938 0 2.194386 0 0 -0.30146 -0.527468 0 2.210829 0
166
+ O O118 1 0.89271675 0.16735299 0.74158502 1 0 -0.661087 0 2.0978 0 0 -0.578081 0 2.369859 0 0 -0.608445 0 2.353534 0 0 -0.310922 -0.556866 0 2.38055 0
167
+ O O119 1 0.60728137 0.33265025 0.24158323 1 0 -0.66114 0 2.097809 0 0 -0.578076 0 2.369911 0 0 -0.608445 0 2.353597 0 0 -0.310926 -0.55687 0 2.380595 0
168
+ O O120 1 0.10728177 0.83264868 0.25841482 1 0 -0.661072 0 2.097843 0 0 -0.578043 0 2.369936 0 0 -0.608405 0 2.353617 0 0 -0.310914 -0.556835 0 2.38062 0
169
+ O O121 1 0.39271836 0.66734894 0.75841732 1 0 -0.66116 0 2.097872 0 0 -0.578144 0 2.369874 0 0 -0.608512 0 2.35356 0 0 -0.310945 -0.556935 0 2.380564 0
170
+ O O122 1 0.29891575 0.91614701 0.44866294 1 0 -0.289768 0 2.357802 0 0 -0.215438 0 2.599442 0 0 -0.2337 0 2.601133 0 0 -0.178971 -0.202541 0 2.597968 0
171
+ O O123 1 0.20108513 0.58385253 0.94866270 1 0 -0.289743 0 2.357854 0 0 -0.215397 0 2.599514 0 0 -0.23366 0 2.601206 0 0 -0.178981 -0.202499 0 2.598036 0
172
+ O O124 1 0.70108399 0.08385300 0.55133761 1 0 -0.289776 0 2.357821 0 0 -0.215442 0 2.599474 0 0 -0.233702 0 2.601166 0 0 -0.178998 -0.202546 0 2.597998 0
173
+ O O125 1 0.79891585 0.41614666 0.05133715 1 0 -0.289764 0 2.357805 0 0 -0.215436 0 2.599446 0 0 -0.233696 0 2.601134 0 0 -0.178975 -0.202538 0 2.597974 0
174
+ O O126 1 0.42583907 0.72703837 0.37748883 1 0 -0.650578 0 2.115689 0 0 -0.565254 0 2.388774 0 0 -0.595689 0 2.371272 0 0 -0.302068 -0.544102 0 2.400475 0
175
+ O O127 1 0.07416323 0.77296025 0.87748890 1 0 -0.65063 0 2.115618 0 0 -0.565352 0 2.388622 0 0 -0.595782 0 2.371114 0 0 -0.302168 -0.5442 0 2.400323 0
176
+ O O128 1 0.57416067 0.27296165 0.62251101 1 0 -0.650597 0 2.115661 0 0 -0.565256 0 2.388732 0 0 -0.59569 0 2.371227 0 0 -0.302075 -0.544104 0 2.400431 0
177
+ O O129 1 0.92583774 0.22703894 0.12251094 1 0 -0.650609 0 2.115558 0 0 -0.565324 0 2.388578 0 0 -0.595771 0 2.371082 0 0 -0.302148 -0.54418 0 2.400292 0
178
+ O O130 1 0.49712033 0.66996666 0.52242484 1 0 -0.626552 0 2.008084 0 0 -0.559199 0 2.260032 0 0 -0.588382 0 2.250343 0 0 -0.307066 -0.538858 0 2.266106 0
179
+ O O131 1 0.00288172 0.83003311 0.02242525 1 0 -0.626495 0 2.008145 0 0 -0.559203 0 2.260016 0 0 -0.588385 0 2.250328 0 0 -0.307057 -0.538865 0 2.266097 0
180
+ O O132 1 0.50288065 0.33003336 0.47757501 1 0 -0.626522 0 2.008113 0 0 -0.559176 0 2.260058 0 0 -0.588359 0 2.25037 0 0 -0.307064 -0.538841 0 2.266136 0
181
+ O O133 1 0.99711925 0.16996608 0.97757460 1 0 -0.626533 0 2.008087 0 0 -0.559222 0 2.259955 0 0 -0.588404 0 2.250264 0 0 -0.307087 -0.53888 0 2.266039 0
182
+ O O134 1 0.91658342 0.47163137 0.27367575 1 0 -0.858476 0 1.934216 0 0 -0.786832 0 2.169107 0 0 -0.81082 0 2.127214 0 0 -0.58161 -0.769868 0 2.19821 0
183
+ O O135 1 0.58341704 0.02836779 0.77367626 1 0 -0.858532 0 1.934167 0 0 -0.786913 0 2.168998 0 0 -0.810903 0 2.127097 0 0 -0.581619 -0.769953 0 2.1981 0
184
+ O O136 1 0.08341632 0.52836865 0.72632339 1 0 -0.8585 0 1.934129 0 0 -0.786893 0 2.169038 0 0 -0.810872 0 2.127115 0 0 -0.58163 -0.769926 0 2.19814 0
185
+ O O137 1 0.41658269 0.97163140 0.22632359 1 0 -0.858476 0 1.934263 0 0 -0.786835 0 2.169147 0 0 -0.810823 0 2.127251 0 0 -0.581605 -0.769871 0 2.19825 0
186
+ O O138 1 0.45030880 0.48014974 0.64601293 1 0 -0.83993 0 1.900938 0 0 -0.782734 0 2.108178 0 0 -0.803185 0 2.0722 0 0 -0.573302 -0.768285 0 2.133252 0
187
+ O O139 1 0.04969127 0.01984841 0.14601298 1 0 -0.839939 0 1.900825 0 0 -0.782811 0 2.10804 0 0 -0.803259 0 2.072061 0 0 -0.573328 -0.768361 0 2.133111 0
188
+ O O140 1 0.54969093 0.51984862 0.35398621 1 0 -0.839919 0 1.900964 0 0 -0.782733 0 2.108164 0 0 -0.80318 0 2.072186 0 0 -0.5733 -0.768282 0 2.133237 0
189
+ O O141 1 0.95030846 0.98015078 0.85398686 1 0 -0.839905 0 1.900901 0 0 -0.782766 0 2.108129 0 0 -0.803213 0 2.072155 0 0 -0.573302 -0.768317 0 2.133202 0
190
+ O O142 1 0.23987884 0.51367824 0.47024082 1 0 -0.841735 0 1.878444 0 0 -0.785475 0 2.071644 0 0 -0.805026 0 2.037897 0 0 -0.582006 -0.771659 0 2.095028 0
191
+ O O143 1 0.26012073 0.98632133 0.97024094 1 0 -0.841728 0 1.878493 0 0 -0.785467 0 2.071663 0 0 -0.805017 0 2.037918 0 0 -0.582002 -0.77165 0 2.095037 0
192
+ O O144 1 0.76012090 0.48632178 0.52975903 1 0 -0.841742 0 1.878445 0 0 -0.78548 0 2.071641 0 0 -0.805031 0 2.037895 0 0 -0.58201 -0.771662 0 2.095022 0
193
+ O O145 1 0.73987900 0.01367786 0.02975890 1 0 -0.841736 0 1.878473 0 0 -0.785474 0 2.07164 0 0 -0.805024 0 2.037894 0 0 -0.582002 -0.771658 0 2.09502 0
qmof_database/relaxed_structures/qmof-3b967da.cif ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH2C2SIN3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.28468233
5
+ _cell_length_b 11.08951845
6
+ _cell_length_c 14.33181518
7
+ _cell_angle_alpha 90.00012360
8
+ _cell_angle_beta 90.00002804
9
+ _cell_angle_gamma 89.99980766
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH2C2SIN3
12
+ _chemical_formula_sum 'Cd8 H16 C16 S8 I8 N24'
13
+ _cell_volume 1316.70882874
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cd Cd0 1 0.80494926 0.18162278 0.67013241 1 0 0.777393 0 2.082211 0 0 0.6082 0 2.549517 0 0 0.654689 0 2.514656 0 0 0.533332 0.575659 0 2.572483 0
49
+ Cd Cd1 1 0.69504954 0.31837659 0.17013025 1 0 0.777423 0 2.082191 0 0 0.60821 0 2.549535 0 0 0.654696 0 2.514671 0 0 0.533336 0.575664 0 2.572502 0
50
+ Cd Cd2 1 0.80495030 0.81837473 0.82986637 1 0 0.777387 0 2.082183 0 0 0.608184 0 2.549511 0 0 0.65467 0 2.514653 0 0 0.53332 0.575638 0 2.572471 0
51
+ Cd Cd3 1 0.69504999 0.68162522 0.32986887 1 0 0.777445 0 2.082197 0 0 0.608233 0 2.549535 0 0 0.654719 0 2.514675 0 0 0.53334 0.57569 0 2.572496 0
52
+ Cd Cd4 1 0.19504861 0.81837570 0.32986891 1 0 0.777439 0 2.082181 0 0 0.608213 0 2.549552 0 0 0.6547 0 2.51469 0 0 0.533349 0.57567 0 2.572522 0
53
+ Cd Cd5 1 0.30495075 0.68162279 0.82986688 1 0 0.777385 0 2.082199 0 0 0.608193 0 2.549501 0 0 0.654681 0 2.514641 0 0 0.533327 0.575648 0 2.57247 0
54
+ Cd Cd6 1 0.19504878 0.18162375 0.17013285 1 0 0.77741 0 2.082129 0 0 0.608187 0 2.549483 0 0 0.654675 0 2.514622 0 0 0.533323 0.575642 0 2.572453 0
55
+ Cd Cd7 1 0.30494789 0.31837686 0.67013175 1 0 0.777384 0 2.082181 0 0 0.608175 0 2.549504 0 0 0.654666 0 2.514642 0 0 0.533326 0.575635 0 2.572472 0
56
+ H H8 1 0.16924046 0.98311447 0.54720648 1 0 0.299139 0 0.919831 0 0 0.274646 0 0.99733 0 0 0.283503 0 0.990432 0 0 0.286912 0.268313 0 1.002429 0
57
+ H H9 1 0.33075866 0.51688774 0.04720664 1 0 0.299095 0 0.919892 0 0 0.274635 0 0.997326 0 0 0.28349 0 0.990437 0 0 0.286916 0.268302 0 1.002424 0
58
+ H H10 1 0.16924041 0.01688462 0.95279351 1 0 0.299149 0 0.91983 0 0 0.27465 0 0.997332 0 0 0.283507 0 0.990433 0 0 0.286902 0.268316 0 1.00243 0
59
+ H H11 1 0.33076133 0.48311407 0.45279376 1 0 0.299133 0 0.919852 0 0 0.274633 0 0.997367 0 0 0.28349 0 0.990468 0 0 0.286905 0.2683 0 1.002467 0
60
+ H H12 1 0.83075741 0.01688761 0.45279484 1 0 0.299086 0 0.919874 0 0 0.274623 0 0.997315 0 0 0.283479 0 0.990424 0 0 0.286906 0.268289 0 1.002415 0
61
+ H H13 1 0.66923921 0.48311344 0.95279328 1 0 0.299158 0 0.919838 0 0 0.274642 0 0.997349 0 0 0.2835 0 0.990449 0 0 0.286916 0.268308 0 1.002447 0
62
+ H H14 1 0.83075988 0.98311386 0.04720501 1 0 0.299148 0 0.919803 0 0 0.274655 0 0.997305 0 0 0.28351 0 0.99041 0 0 0.286909 0.26832 0 1.002403 0
63
+ H H15 1 0.66924258 0.51688260 0.54720546 1 0 0.299097 0 0.919877 0 0 0.274608 0 0.997368 0 0 0.283463 0 0.990475 0 0 0.286872 0.268276 0 1.002467 0
64
+ H H16 1 0.38973562 0.87512588 0.64591897 1 0 0.105596 0 0.937782 0 0 0.113416 0 1.004424 0 0 0.116359 0 1.000521 0 0 0.130469 0.111179 0 1.007216 0
65
+ H H17 1 0.11026479 0.62487842 0.14591995 1 0 0.105598 0 0.937748 0 0 0.113417 0 1.004382 0 0 0.11635 0 1.000508 0 0 0.130464 0.111167 0 1.007181 0
66
+ H H18 1 0.38973500 0.12487627 0.85408248 1 0 0.105667 0 0.93769 0 0 0.113446 0 1.004381 0 0 0.116407 0 1.000462 0 0 0.13047 0.111198 0 1.007179 0
67
+ H H19 1 0.11026545 0.37512575 0.35408179 1 0 0.10566 0 0.93771 0 0 0.113457 0 1.004387 0 0 0.116409 0 1.000473 0 0 0.130476 0.111207 0 1.00719 0
68
+ H H20 1 0.61026467 0.12487982 0.35408095 1 0 0.105628 0 0.937763 0 0 0.113449 0 1.004385 0 0 0.116378 0 1.000522 0 0 0.130497 0.111202 0 1.007184 0
69
+ H H21 1 0.88973429 0.37512547 0.85408137 1 0 0.105688 0 0.937675 0 0 0.113459 0 1.004379 0 0 0.116422 0 1.000454 0 0 0.130484 0.111211 0 1.007176 0
70
+ H H22 1 0.61026529 0.87512491 0.14591883 1 0 0.105685 0 0.937672 0 0 0.113446 0 1.004385 0 0 0.11642 0 1.000446 0 0 0.130478 0.111195 0 1.007188 0
71
+ H H23 1 0.88974208 0.62486642 0.64591813 1 0 0.105629 0 0.937766 0 0 0.113447 0 1.004406 0 0 0.116382 0 1.000526 0 0 0.130481 0.111197 0 1.007206 0
72
+ C C24 1 0.00158064 0.91244448 0.64734305 1 0 0.365873 0 3.799427 0 0 0.329248 0 4.089752 0 0 0.348625 0 4.102269 0 0 0.203843 0.316205 0 4.081197 0
73
+ C C25 1 0.49841736 0.58755440 0.14734408 1 0 0.365843 0 3.799273 0 0 0.329203 0 4.089637 0 0 0.348578 0 4.102153 0 0 0.203819 0.31616 0 4.081083 0
74
+ C C26 1 0.00158019 0.08755322 0.85265550 1 0 0.365929 0 3.799422 0 0 0.329258 0 4.089814 0 0 0.348635 0 4.10233 0 0 0.203849 0.316213 0 4.081262 0
75
+ C C27 1 0.49841905 0.41244699 0.35265568 1 0 0.365933 0 3.799357 0 0 0.329264 0 4.08975 0 0 0.348641 0 4.102263 0 0 0.203855 0.316217 0 4.081198 0
76
+ C C28 1 0.99841723 0.08755670 0.35265687 1 0 0.365887 0 3.799443 0 0 0.329262 0 4.089773 0 0 0.34864 0 4.10229 0 0 0.203868 0.316219 0 4.081224 0
77
+ C C29 1 0.50157931 0.41244588 0.85265654 1 0 0.365866 0 3.799474 0 0 0.329208 0 4.089801 0 0 0.348584 0 4.102318 0 0 0.203829 0.316164 0 4.081248 0
78
+ C C30 1 0.99842010 0.91244435 0.14734372 1 0 0.365885 0 3.799375 0 0 0.329224 0 4.089763 0 0 0.348601 0 4.102278 0 0 0.203826 0.31618 0 4.081211 0
79
+ C C31 1 0.50158365 0.58755239 0.64734285 1 0 0.365952 0 3.799353 0 0 0.329235 0 4.089839 0 0 0.348614 0 4.102353 0 0 0.203814 0.31619 0 4.081284 0
80
+ C C32 1 0.26110909 0.87597010 0.65995346 1 0 0.235609 0 3.643533 0 0 0.169802 0 3.918146 0 0 0.185643 0 3.928021 0 0 0.155595 0.159487 0 3.911361 0
81
+ C C33 1 0.23888892 0.62403153 0.15995378 1 0 0.23564 0 3.643472 0 0 0.169851 0 3.918096 0 0 0.185691 0 3.927959 0 0 0.155568 0.159546 0 3.911321 0
82
+ C C34 1 0.26110846 0.12403057 0.84004795 1 0 0.235565 0 3.643545 0 0 0.169785 0 3.918144 0 0 0.185608 0 3.928008 0 0 0.155592 0.159484 0 3.911366 0
83
+ C C35 1 0.23889198 0.37597051 0.34004730 1 0 0.235551 0 3.643543 0 0 0.169753 0 3.918161 0 0 0.185586 0 3.928031 0 0 0.155593 0.159451 0 3.911384 0
84
+ C C36 1 0.73888878 0.12403289 0.34004646 1 0 0.235582 0 3.643502 0 0 0.169785 0 3.918127 0 0 0.185624 0 3.927988 0 0 0.155543 0.15948 0 3.911351 0
85
+ C C37 1 0.76110774 0.37596965 0.84004754 1 0 0.235591 0 3.643451 0 0 0.16979 0 3.918041 0 0 0.185614 0 3.927906 0 0 0.155612 0.15949 0 3.911262 0
86
+ C C38 1 0.73889063 0.87596971 0.15995197 1 0 0.235605 0 3.643418 0 0 0.169839 0 3.918022 0 0 0.185656 0 3.927881 0 0 0.155634 0.159536 0 3.911245 0
87
+ C C39 1 0.76111435 0.62402526 0.65994983 1 0 0.235684 0 3.643471 0 0 0.16989 0 3.918087 0 0 0.18573 0 3.927956 0 0 0.15559 0.159585 0 3.91131 0
88
+ S S40 1 0.81570105 0.96202718 0.61104774 1 0 -0.470943 0 2.205115 0 0 -0.432811 0 2.575188 0 0 -0.451752 0 2.566732 0 0 -0.219239 -0.41952 0 2.58117 0
89
+ S S41 1 0.68429785 0.53797217 0.11104789 1 0 -0.470972 0 2.205103 0 0 -0.432817 0 2.575201 0 0 -0.451757 0 2.566742 0 0 -0.219234 -0.419527 0 2.581181 0
90
+ S S42 1 0.81570205 0.03797031 0.88895174 1 0 -0.47098 0 2.205165 0 0 -0.432823 0 2.575268 0 0 -0.451764 0 2.566813 0 0 -0.219227 -0.419531 0 2.581251 0
91
+ S S43 1 0.68429814 0.46202787 0.38895191 1 0 -0.470988 0 2.205092 0 0 -0.432826 0 2.575186 0 0 -0.451767 0 2.566728 0 0 -0.219233 -0.419533 0 2.58117 0
92
+ S S44 1 0.18429803 0.03797220 0.38895358 1 0 -0.470993 0 2.205107 0 0 -0.432849 0 2.57521 0 0 -0.451792 0 2.566753 0 0 -0.219247 -0.419557 0 2.581197 0
93
+ S S45 1 0.31570123 0.46202992 0.88895273 1 0 -0.470937 0 2.205151 0 0 -0.432808 0 2.575245 0 0 -0.451749 0 2.566789 0 0 -0.219233 -0.419516 0 2.581229 0
94
+ S S46 1 0.18429944 0.96202817 0.11104748 1 0 -0.470981 0 2.20508 0 0 -0.432818 0 2.575174 0 0 -0.45176 0 2.566717 0 0 -0.219245 -0.419527 0 2.581159 0
95
+ S S47 1 0.31570698 0.53797332 0.61104801 1 0 -0.471011 0 2.205154 0 0 -0.432823 0 2.575273 0 0 -0.451767 0 2.566816 0 0 -0.219228 -0.419528 0 2.581257 0
96
+ I I48 1 0.99998110 0.32825364 0.55549739 1 0 -0.416628 0 1.260292 0 0 -0.361665 0 1.634783 0 0 -0.382505 0 1.61154 0 0 -0.214579 -0.346327 0 1.651126 0
97
+ I I49 1 0.50001277 0.17174812 0.05549563 1 0 -0.416651 0 1.260299 0 0 -0.361688 0 1.634813 0 0 -0.382529 0 1.611577 0 0 -0.214584 -0.346352 0 1.651161 0
98
+ I I50 1 0.99998170 0.67174519 0.94450284 1 0 -0.416628 0 1.260281 0 0 -0.361669 0 1.634778 0 0 -0.382508 0 1.611539 0 0 -0.214592 -0.346337 0 1.651118 0
99
+ I I51 1 0.50001145 0.82825237 0.44450482 1 0 -0.416637 0 1.260286 0 0 -0.361682 0 1.634813 0 0 -0.382522 0 1.611569 0 0 -0.214588 -0.346352 0 1.651169 0
100
+ I I52 1 0.00001074 0.67175025 0.44450602 1 0 -0.416653 0 1.260288 0 0 -0.361692 0 1.634803 0 0 -0.382528 0 1.61156 0 0 -0.21459 -0.346361 0 1.651156 0
101
+ I I53 1 0.49998148 0.82825487 0.94450150 1 0 -0.416627 0 1.260285 0 0 -0.36166 0 1.634777 0 0 -0.382502 0 1.611538 0 0 -0.214583 -0.346323 0 1.651117 0
102
+ I I54 1 0.00001739 0.32825419 0.05549569 1 0 -0.416645 0 1.260274 0 0 -0.36168 0 1.634791 0 0 -0.382517 0 1.611546 0 0 -0.214593 -0.346345 0 1.651132 0
103
+ I I55 1 0.49998160 0.17174521 0.55549719 1 0 -0.416619 0 1.260282 0 0 -0.361668 0 1.634788 0 0 -0.382506 0 1.611547 0 0 -0.21458 -0.346327 0 1.651132 0
104
+ N N56 1 0.02487926 0.84029534 0.72094637 1 0 -0.313187 0 3.099024 0 0 -0.252998 0 3.371745 0 0 -0.27104 0 3.390905 0 0 -0.255441 -0.241004 0 3.358593 0
105
+ N N57 1 0.47512001 0.65970465 0.22094751 1 0 -0.31311 0 3.098828 0 0 -0.252915 0 3.371543 0 0 -0.270958 0 3.390704 0 0 -0.255371 -0.240921 0 3.358389 0
106
+ N N58 1 0.02487962 0.15970230 0.77905289 1 0 -0.31315 0 3.098966 0 0 -0.252964 0 3.371707 0 0 -0.271006 0 3.390868 0 0 -0.255451 -0.240984 0 3.358596 0
107
+ N N59 1 0.47512076 0.34029681 0.27905293 1 0 -0.313174 0 3.098932 0 0 -0.252969 0 3.371664 0 0 -0.27101 0 3.390819 0 0 -0.255457 -0.240987 0 3.358549 0
108
+ N N60 1 0.97512103 0.15970494 0.27905285 1 0 -0.31318 0 3.098988 0 0 -0.252992 0 3.371714 0 0 -0.271037 0 3.390875 0 0 -0.255428 -0.240993 0 3.358554 0
109
+ N N61 1 0.52487786 0.34029744 0.77905381 1 0 -0.313139 0 3.098951 0 0 -0.252954 0 3.37168 0 0 -0.270998 0 3.390841 0 0 -0.255447 -0.240971 0 3.358561 0
110
+ N N62 1 0.97512067 0.84029618 0.22094704 1 0 -0.313113 0 3.09894 0 0 -0.252918 0 3.371669 0 0 -0.270959 0 3.390828 0 0 -0.2554 -0.240929 0 3.358533 0
111
+ N N63 1 0.52488435 0.65970167 0.72094490 1 0 -0.313106 0 3.098941 0 0 -0.252909 0 3.371714 0 0 -0.27095 0 3.390873 0 0 -0.255421 -0.240927 0 3.358598 0
112
+ N N64 1 0.18757354 0.81781356 0.72827413 1 0 -0.24266 0 3.209045 0 0 -0.177507 0 3.492856 0 0 -0.19443 0 3.512378 0 0 -0.253396 -0.166087 0 3.479289 0
113
+ N N65 1 0.31242815 0.68218825 0.22827666 1 0 -0.242712 0 3.208991 0 0 -0.177553 0 3.492796 0 0 -0.194475 0 3.512316 0 0 -0.253437 -0.166135 0 3.47923 0
114
+ N N66 1 0.18757138 0.18218729 0.77172587 1 0 -0.242678 0 3.209055 0 0 -0.17752 0 3.492864 0 0 -0.194445 0 3.512393 0 0 -0.253423 -0.166104 0 3.479295 0
115
+ N N67 1 0.31242900 0.31781451 0.27172584 1 0 -0.242632 0 3.209029 0 0 -0.177482 0 3.492838 0 0 -0.194405 0 3.512361 0 0 -0.253389 -0.166064 0 3.479264 0
116
+ N N68 1 0.81242796 0.18218942 0.27172440 1 0 -0.242673 0 3.208946 0 0 -0.177524 0 3.492764 0 0 -0.194444 0 3.512283 0 0 -0.253438 -0.166103 0 3.479194 0
117
+ N N69 1 0.68757093 0.31781383 0.77172536 1 0 -0.242699 0 3.208973 0 0 -0.177552 0 3.492797 0 0 -0.194476 0 3.512326 0 0 -0.253435 -0.166135 0 3.479228 0
118
+ N N70 1 0.81242891 0.81781209 0.22827545 1 0 -0.24278 0 3.208997 0 0 -0.177612 0 3.492795 0 0 -0.194535 0 3.512324 0 0 -0.253473 -0.166194 0 3.479226 0
119
+ N N71 1 0.68757733 0.68218307 0.72827409 1 0 -0.24278 0 3.208952 0 0 -0.177641 0 3.492793 0 0 -0.194561 0 3.512313 0 0 -0.253446 -0.166221 0 3.479217 0
120
+ N N72 1 0.14984939 0.93607647 0.60851340 1 0 -0.340175 0 3.401375 0 0 -0.270302 0 3.633324 0 0 -0.289058 0 3.6427 0 0 -0.367486 -0.257864 0 3.626968 0
121
+ N N73 1 0.35014859 0.56392591 0.10851504 1 0 -0.340185 0 3.401583 0 0 -0.270349 0 3.633573 0 0 -0.289106 0 3.642954 0 0 -0.367468 -0.25791 0 3.627211 0
122
+ N N74 1 0.14985027 0.06392177 0.89148659 1 0 -0.34027 0 3.401451 0 0 -0.270357 0 3.633378 0 0 -0.289113 0 3.642761 0 0 -0.367462 -0.257916 0 3.627015 0
123
+ N N75 1 0.35015020 0.43607765 0.39148746 1 0 -0.340228 0 3.401411 0 0 -0.270334 0 3.63336 0 0 -0.289089 0 3.64274 0 0 -0.367476 -0.257893 0 3.627001 0
124
+ N N76 1 0.85014970 0.06392562 0.39148583 1 0 -0.340149 0 3.401513 0 0 -0.270298 0 3.633468 0 0 -0.289053 0 3.642842 0 0 -0.367446 -0.257858 0 3.627109 0
125
+ N N77 1 0.64984808 0.43607707 0.89148698 1 0 -0.340274 0 3.401477 0 0 -0.270304 0 3.633327 0 0 -0.289062 0 3.642709 0 0 -0.367471 -0.257862 0 3.626962 0
126
+ N N78 1 0.85015002 0.93607581 0.10851333 1 0 -0.340221 0 3.401409 0 0 -0.270337 0 3.633353 0 0 -0.289094 0 3.642739 0 0 -0.367479 -0.257898 0 3.626991 0
127
+ N N79 1 0.64985250 0.56391902 0.60851106 1 0 -0.340251 0 3.401498 0 0 -0.27035 0 3.633456 0 0 -0.289106 0 3.642837 0 0 -0.367419 -0.257909 0 3.627093 0
qmof_database/relaxed_structures/qmof-3bd64b4.cif ADDED
@@ -0,0 +1,171 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cd3H46C52(N4O7)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.31174162
5
+ _cell_length_b 10.65894666
6
+ _cell_length_c 13.29080000
7
+ _cell_angle_alpha 98.68301218
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 118.92871548
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cd3H46C52(N4O7)2
12
+ _chemical_formula_sum 'Cd3 H46 C52 N8 O14'
13
+ _cell_volume 1259.38032276
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Cd Cd0 1 0.50359358 0.00000326 0.50000040 1 0 1.158247 0 1.692726 0 0 0.968784 0 2.131876 0 0 1.023449 0 2.08174 0 1.292521 0 0.79294 0.930074 0 2.16552 0
50
+ Cd Cd1 1 0.76222326 0.06646667 0.29838725 1 0 1.197762 0 1.651272 0 0 1.014616 0 2.105646 0 0 1.07355 0 2.04844 0 1.311712 0 0.778382 0.968071 0 2.149208 0
51
+ Cd Cd2 1 0.69575776 0.93353262 0.70161394 1 0 1.197715 0 1.651276 0 0 1.014575 0 2.10563 0 0 1.07351 0 2.048424 0 1.311853 0 0.778358 0.96803 0 2.149193 0
52
+ H H3 1 0.04345467 0.43499068 0.40307192 1 0 0.132418 0 0.964721 0 0 0.139091 0 1.028334 0 0 0.142727 0 1.025939 0 0.188854 0 0.123648 0.136395 0 1.030495 0
53
+ H H4 1 0.60846054 0.56500426 0.59692724 1 0 0.13246 0 0.964987 0 0 0.139147 0 1.028544 0 0 0.142782 0 1.026148 0 0.180058 0 0.123634 0.136446 0 1.030718 0
54
+ H H5 1 0.62408428 0.72333722 0.92033159 1 0 0.131406 0 0.967121 0 0 0.140432 0 1.028748 0 0 0.14356 0 1.026796 0 0.15567 0 0.123162 0.138032 0 1.030476 0
55
+ H H6 1 0.90074633 0.27666316 0.07966823 1 0 0.131429 0 0.967376 0 0 0.140465 0 1.028977 0 0 0.143593 0 1.027025 0 0.158447 0 0.123186 0.138064 0 1.030707 0
56
+ H H7 1 0.23319362 0.06047807 0.29023676 1 0 0.104059 0 0.953321 0 0 0.111786 0 1.021291 0 0 0.11563 0 1.018074 0 0.111395 0 0.103567 0.109202 0 1.02346 0
57
+ H H8 1 0.17271035 0.93951796 0.70976254 1 0 0.10405 0 0.953429 0 0 0.111805 0 1.021356 0 0 0.115648 0 1.018141 0 0.114783 0 0.103591 0.109221 0 1.023525 0
58
+ H H9 1 0.25129055 0.45893966 0.24623995 1 0 0.093592 0 0.977355 0 0 0.099142 0 1.050242 0 0 0.102788 0 1.047444 0 0.071538 0 0.097941 0.096359 0 1.052479 0
59
+ H H10 1 0.79234510 0.54105528 0.75376372 1 0 0.093621 0 0.977202 0 0 0.099167 0 1.05011 0 0 0.102821 0 1.047306 0 0.110105 0 0.097953 0.096384 0 1.052346 0
60
+ H H11 1 0.65460878 0.43439976 0.26586266 1 0 0.095315 0 0.97412 0 0 0.102692 0 1.043629 0 0 0.10674 0 1.039864 0 0.049031 0 0.102767 0.099777 0 1.046177 0
61
+ H H12 1 0.22020608 0.56560171 0.73413654 1 0 0.095316 0 0.97412 0 0 0.102717 0 1.043601 0 0 0.106756 0 1.039846 0 0.058988 0 0.102775 0.0998 0 1.046156 0
62
+ H H13 1 0.56499890 0.63046540 0.16068467 1 0 0.06568 0 0.941235 0 0 0.079337 0 1.005077 0 0 0.079084 0 1.006364 0 0.046493 0 0.102621 0.079509 0 1.004323 0
63
+ H H14 1 0.93453130 0.36953281 0.83931564 1 0 0.06565 0 0.941249 0 0 0.07935 0 1.005083 0 0 0.079089 0 1.006363 0 0.062008 0 0.10261 0.07952 0 1.004329 0
64
+ H H15 1 0.49350016 0.68195022 0.27151149 1 0 0.06418 0 0.939095 0 0 0.073631 0 1.00899 0 0 0.074959 0 1.007645 0 0.075938 0 0.09762 0.072818 0 1.0097 0
65
+ H H16 1 0.81154871 0.31804581 0.72848780 1 0 0.064189 0 0.939096 0 0 0.073659 0 1.009004 0 0 0.074977 0 1.007653 0 0.091921 0 0.097631 0.072844 0 1.009714 0
66
+ H H17 1 0.64894170 0.60345518 0.41954391 1 0 0.042445 0 0.943285 0 0 0.053538 0 1.004268 0 0 0.05436 0 1.004649 0 0.064884 0 0.101799 0.052855 0 1.004321 0
67
+ H H18 1 0.04548971 0.39655064 0.58045733 1 0 0.042433 0 0.943304 0 0 0.053557 0 1.00429 0 0 0.054405 0 1.004642 0 0.055052 0 0.10181 0.052836 0 1.004382 0
68
+ H H19 1 0.91760328 0.70396974 0.41223687 1 0 0.103631 0 0.976209 0 0 0.12063 0 1.042295 0 0 0.122199 0 1.042663 0 0.026543 0 0.085748 0.119546 0 1.041974 0
69
+ H H20 1 0.21363753 0.29603716 0.58776449 1 0 0.103608 0 0.97619 0 0 0.120596 0 1.042292 0 0 0.122184 0 1.042642 0 -0.00754 0 0.085754 0.119514 0 1.041968 0
70
+ H H21 1 0.89134803 0.81003979 0.51805243 1 0 0.123635 0 0.963101 0 0 0.14231 0 1.025573 0 0 0.143577 0 1.026446 0 0.049027 0 0.092264 0.141393 0 1.024896 0
71
+ H H22 1 0.08130979 0.18996386 0.48195005 1 0 0.123635 0 0.963146 0 0 0.142309 0 1.025615 0 0 0.143576 0 1.026489 0 0.049724 0 0.092271 0.14139 0 1.024943 0
72
+ H H23 1 0.94156560 0.87906492 0.40141477 1 0 0.131563 0 0.948721 0 0 0.151263 0 1.009199 0 0 0.153716 0 1.007946 0 0.091945 0 0.094209 0.149444 0 1.010108 0
73
+ H H24 1 0.06250228 0.12094307 0.59858898 1 0 0.13148 0 0.948776 0 0 0.151237 0 1.009206 0 0 0.153691 0 1.007952 0 0.088099 0 0.094196 0.149419 0 1.010115 0
74
+ H H25 1 0.28974413 0.63877305 0.53718859 1 0 0.108459 0 0.956149 0 0 0.119584 0 1.013436 0 0 0.121604 0 1.013073 0 0.113133 0 0.117741 0.118198 0 1.013683 0
75
+ H H26 1 0.65097006 0.36123168 0.46281552 1 0 0.108713 0 0.95643 0 0 0.119855 0 1.013637 0 0 0.121874 0 1.013273 0 0.113638 0 0.117854 0.118466 0 1.013887 0
76
+ H H27 1 0.22829817 0.84835686 0.31232051 1 0 0.099177 0 0.965533 0 0 0.107109 0 1.031908 0 0 0.109799 0 1.028593 0 0.168677 0 0.131629 0.105005 0 1.034383 0
77
+ H H28 1 0.37994249 0.15164570 0.68768033 1 0 0.099198 0 0.96555 0 0 0.107116 0 1.031932 0 0 0.109807 0 1.028616 0 0.158171 0 0.131634 0.105012 0 1.034409 0
78
+ H H29 1 0.89172037 0.56753769 0.26956145 1 0 0.085195 0 0.940387 0 0 0.098916 0 1.005542 0 0 0.100023 0 1.003855 0 0.085603 0 0.111251 0.0981 0 1.006724 0
79
+ H H30 1 0.32417933 0.43246160 0.73043599 1 0 0.08517 0 0.940396 0 0 0.09887 0 1.005561 0 0 0.099975 0 1.003882 0 0.085843 0 0.111223 0.098052 0 1.00675 0
80
+ H H31 1 0.95781513 0.44311115 0.22897985 1 0 0.116216 0 0.932592 0 0 0.130247 0 0.993694 0 0 0.132412 0 0.991402 0 0.118296 0 0.120465 0.12852 0 0.995646 0
81
+ H H32 1 0.51470163 0.55688596 0.77102108 1 0 0.116205 0 0.932668 0 0 0.13023 0 0.993746 0 0 0.132396 0 0.991453 0 0.128599 0 0.120476 0.128505 0 0.995697 0
82
+ H H33 1 0.18676007 0.53767737 0.11772634 1 0 0.101617 0 0.948072 0 0 0.114142 0 1.009996 0 0 0.117295 0 1.008199 0 0.054585 0 0.104655 0.111752 0 1.011485 0
83
+ H H34 1 0.64907903 0.46231866 0.88226843 1 0 0.101572 0 0.948086 0 0 0.114114 0 1.009996 0 0 0.117267 0 1.008198 0 0.070295 0 0.104652 0.111723 0 1.011486 0
84
+ H H35 1 0.21551819 0.84705858 0.93218544 1 0 0.092734 0 0.963743 0 0 0.102086 0 1.028409 0 0 0.103972 0 1.029266 0 0.092399 0 0.09923 0.100642 0 1.028076 0
85
+ H H36 1 0.36845905 0.15293853 0.06781248 1 0 0.092736 0 0.963754 0 0 0.102068 0 1.028453 0 0 0.103954 0 1.029311 0 0.08007 0 0.099228 0.100625 0 1.028117 0
86
+ H H37 1 0.02544228 0.87960469 0.02830846 1 0 0.081608 0 0.95915 0 0 0.09468 0 1.01529 0 0 0.097136 0 1.014347 0 0.037797 0 0.099514 0.09275 0 1.016406 0
87
+ H H38 1 0.14583346 0.12039025 0.97169146 1 0 0.081577 0 0.959097 0 0 0.094644 0 1.015248 0 0 0.097101 0 1.014304 0 0.054454 0 0.0995 0.092715 0 1.016364 0
88
+ H H39 1 0.92058243 0.74796745 0.17433691 1 0 0.111777 0 0.957085 0 0 0.117196 0 1.026556 0 0 0.120844 0 1.0245 0 0.094603 0 0.105899 0.114472 0 1.028245 0
89
+ H H40 1 0.17260632 0.25202532 0.82566349 1 0 0.111818 0 0.957044 0 0 0.117245 0 1.026489 0 0 0.120902 0 1.024425 0 0.091588 0 0.10591 0.114521 0 1.02818 0
90
+ H H41 1 0.31383721 0.56289416 0.95421834 1 0 0.083328 0 0.918411 0 0 0.101076 0 0.974325 0 0 0.101365 0 0.9749 0 0.064577 0 0.111161 0.100513 0 0.974399 0
91
+ H H42 1 0.75094405 0.43710622 0.04577847 1 0 0.083351 0 0.918415 0 0 0.1011 0 0.974352 0 0 0.101388 0 0.974929 0 0.104229 0 0.111173 0.100537 0 0.974425 0
92
+ H H43 1 0.34703833 0.70882658 0.88958552 1 0 0.096899 0 0.957256 0 0 0.108767 0 1.022697 0 0 0.110142 0 1.02175 0 0.107114 0 0.11233 0.107743 0 1.023313 0
93
+ H H44 1 0.63821084 0.29117489 0.11041067 1 0 0.096982 0 0.957175 0 0 0.108806 0 1.022684 0 0 0.110181 0 1.021737 0 0.114536 0 0.112336 0.107781 0 1.023301 0
94
+ H H45 1 0.42869833 0.86820860 0.15927212 1 0 0.099068 0 0.96064 0 0 0.105802 0 1.028255 0 0 0.108009 0 1.026145 0 0.129221 0 0.131203 0.104191 0 1.029466 0
95
+ H H46 1 0.56049185 0.13179069 0.84072606 1 0 0.099023 0 0.960627 0 0 0.10575 0 1.028252 0 0 0.107958 0 1.026143 0 0.12835 0 0.131184 0.104139 0 1.029462 0
96
+ H H47 1 0.83842808 0.90411412 0.07979893 1 0 0.095789 0 0.962356 0 0 0.10923 0 1.017972 0 0 0.110974 0 1.017562 0 0.086346 0 0.117099 0.107583 0 1.018709 0
97
+ H H48 1 0.93430753 0.09589061 0.92020518 1 0 0.095965 0 0.962479 0 0 0.109384 0 1.018082 0 0 0.111129 0 1.017669 0 0.093733 0 0.1172 0.107736 0 1.01882 0
98
+ C C49 1 0.11826180 0.55036629 0.40583003 1 0 -0.068093 0 3.654146 0 0 -0.105744 0 3.910658 0 0 -0.104752 0 3.929005 0 0.22439 0 0.000452 -0.106362 0 3.898421 0
99
+ C C50 1 0.56789789 0.44965585 0.59417468 1 0 -0.068271 0 3.653372 0 0 -0.105819 0 3.90993 0 0 -0.104826 0 3.92827 0 0.255626 0 0.000443 -0.106439 0 3.897697 0
100
+ C C51 1 0.61472143 0.77594293 0.99427604 1 0 -0.069785 0 3.650575 0 0 -0.111058 0 3.909354 0 0 -0.109522 0 3.92742 0 0.320207 0 -0.000345 -0.112205 0 3.897492 0
101
+ C C52 1 0.83878179 0.22406724 0.00573249 1 0 -0.069779 0 3.650204 0 0 -0.111053 0 3.90894 0 0 -0.109516 0 3.927005 0 0.310452 0 -0.000341 -0.112201 0 3.897081 0
102
+ C C53 1 0.53549259 0.15798254 0.28955433 1 0 0.635408 0 3.943045 0 0 0.584634 0 4.235025 0 0 0.619297 0 4.228099 0 1.564665 0 0.195502 0.56085 0 4.239065 0
103
+ C C54 1 0.37750744 0.84202001 0.71044575 1 0 0.635285 0 3.943108 0 0 0.584593 0 4.235002 0 0 0.619256 0 4.228073 0 1.564898 0 0.19543 0.560808 0 4.239039 0
104
+ C C55 1 0.06040530 0.18554341 0.26510206 1 0 0.618126 0 3.959315 0 0 0.574454 0 4.241883 0 0 0.608285 0 4.236782 0 1.522377 0 0.189152 0.551352 0 4.244347 0
105
+ C C56 1 0.87485789 0.81445371 0.73489887 1 0 0.618139 0 3.959404 0 0 0.574492 0 4.241968 0 0 0.608324 0 4.236864 0 1.529863 0 0.189151 0.551389 0 4.24443 0
106
+ C C57 1 0.45260448 0.23844077 0.27706749 1 0 -0.075005 0 3.796096 0 0 -0.048275 0 4.034238 0 0 -0.057171 0 4.057232 0 0.00362 0 -0.023781 -0.042899 0 4.019551 0
107
+ C C58 1 0.21415952 0.76155744 0.72293131 1 0 -0.074727 0 3.795724 0 0 -0.048095 0 4.033938 0 0 -0.056989 0 4.056926 0 -0.045346 0 -0.023789 -0.042718 0 4.019249 0
108
+ C C59 1 0.29803121 0.17262378 0.27825178 1 0 -0.06936 0 3.691267 0 0 -0.107758 0 3.939207 0 0 -0.105106 0 3.957185 0 0.015171 0 -0.078551 -0.110005 0 3.92844 0
109
+ C C60 1 0.12540392 0.82737551 0.72174791 1 0 -0.069431 0 3.69121 0 0 -0.107801 0 3.939159 0 0 -0.105144 0 3.957133 0 -0.009921 0 -0.078555 -0.110048 0 3.928393 0
110
+ C C61 1 0.22583736 0.25185555 0.26406575 1 0 -0.053352 0 3.770431 0 0 -0.026377 0 4.001031 0 0 -0.034828 0 4.024143 0 -0.124233 0 -0.018968 -0.021159 0 3.986471 0
111
+ C C62 1 0.97397602 0.74813830 0.73593328 1 0 -0.053404 0 3.770488 0 0 -0.026499 0 4.001173 0 0 -0.034957 0 4.024294 0 -0.045369 0 -0.019 -0.021279 0 3.986613 0
112
+ C C63 1 0.30963434 0.39805785 0.25314184 1 0 -0.107627 0 3.708028 0 0 -0.141078 0 3.95259 0 0 -0.140351 0 3.972356 0 0.003753 0 -0.082324 -0.140778 0 3.939456 0
113
+ C C64 1 0.91157376 0.60193926 0.74685909 1 0 -0.1076 0 3.707915 0 0 -0.141081 0 3.952458 0 0 -0.140359 0 3.972226 0 -0.034834 0 -0.082369 -0.140779 0 3.939325 0
114
+ C C65 1 0.46430450 0.46582389 0.25430477 1 0 0.050175 0 3.775265 0 0 0.074326 0 4.01424 0 0 0.071515 0 4.038362 0 0.047469 0 -0.019275 0.075761 0 3.997652 0
115
+ C C66 1 0.99847590 0.53417540 0.74569718 1 0 0.050044 0 3.775225 0 0 0.074374 0 4.014038 0 0 0.071548 0 4.038152 0 -0.03085 0 -0.01927 0.075803 0 3.997453 0
116
+ C C67 1 0.53412414 0.38420995 0.26487902 1 0 -0.113196 0 3.731448 0 0 -0.149756 0 3.983737 0 0 -0.148367 0 4.00165 0 -0.122394 0 -0.085677 -0.149101 0 3.970746 0
117
+ C C68 1 0.14991209 0.61579152 0.73512093 1 0 -0.113236 0 3.731371 0 0 -0.149839 0 3.983627 0 0 -0.148446 0 4.00155 0 -0.0614 0 -0.085668 -0.149182 0 3.970632 0
118
+ C C69 1 0.55293723 0.62330149 0.24220212 1 0 0.037936 0 3.674731 0 0 -0.023966 0 3.93992 0 0 -0.016655 0 3.944409 0 0.445463 0 -0.073504 -0.029111 0 3.93716 0
119
+ C C70 1 0.92963378 0.37669889 0.75779920 1 0 0.038001 0 3.674662 0 0 -0.024044 0 3.939953 0 0 -0.016682 0 3.944375 0 0.413013 0 -0.073514 -0.029184 0 3.93718 0
120
+ C C71 1 0.71254239 0.71160269 0.39725528 1 0 0.100137 0 3.654803 0 0 0.084651 0 3.90396 0 0 0.086225 0 3.91248 0 0.439226 0 -0.005611 0.083302 0 3.898951 0
121
+ C C72 1 0.00094303 0.28840313 0.60274595 1 0 0.100175 0 3.654607 0 0 0.084554 0 3.904024 0 0 0.086114 0 3.912554 0 0.447519 0 -0.005621 0.083229 0 3.898998 0
122
+ C C73 1 0.64643692 0.80254941 0.45149938 1 0 0.656957 0 3.818693 0 0 0.605573 0 4.112066 0 0 0.640178 0 4.104844 0 1.571205 0 0.211253 0.581614 0 4.11642 0
123
+ C C74 1 0.84388891 0.19745206 0.54850283 1 0 0.656951 0 3.818584 0 0 0.605616 0 4.111958 0 0 0.64021 0 4.104758 0 1.575294 0 0.211253 0.581658 0 4.116303 0
124
+ C C75 1 0.87620314 0.78054185 0.43453324 1 0 -0.339387 0 3.658662 0 0 -0.417414 0 3.892886 0 0 -0.420499 0 3.901147 0 -0.0747 0 -0.249314 -0.414828 0 3.887089 0
125
+ C C76 1 0.09566497 0.21946506 0.56546888 1 0 -0.339278 0 3.658637 0 0 -0.417299 0 3.892897 0 0 -0.420401 0 3.901146 0 -0.037241 0 -0.249296 -0.414716 0 3.887092 0
126
+ C C77 1 0.23792300 0.65245119 0.47189683 1 0 0.000881 0 3.751789 0 0 -0.033288 0 4.017833 0 0 -0.031956 0 4.040238 0 0.440244 0 -0.006281 -0.033861 0 4.002352 0
127
+ C C78 1 0.58548076 0.34754484 0.52809268 1 0 0.00047 0 3.751427 0 0 -0.03373 0 4.017454 0 0 -0.032397 0 4.039854 0 0.437629 0 -0.006474 -0.034304 0 4.001979 0
128
+ C C79 1 0.21072999 0.76513885 0.35671657 1 0 0.15642 0 3.666614 0 0 0.097802 0 3.926196 0 0 0.111372 0 3.939835 0 0.962577 0 0.136766 0.089315 0 3.916517 0
129
+ C C80 1 0.44559220 0.23486262 0.64328263 1 0 0.156256 0 3.666932 0 0 0.09775 0 3.926552 0 0 0.111316 0 3.940195 0 0.96374 0 0.136758 0.089262 0 3.916871 0
130
+ C C81 1 0.98953322 0.55881977 0.24588352 1 0 -0.054864 0 3.623825 0 0 -0.123404 0 3.873333 0 0 -0.118516 0 3.882234 0 0.263798 0 -0.047274 -0.126522 0 3.867183 0
131
+ C C82 1 0.43070970 0.44117843 0.75411678 1 0 -0.054927 0 3.623818 0 0 -0.123324 0 3.873314 0 0 -0.11844 0 3.882221 0 0.253657 0 -0.047247 -0.126431 0 3.86714 0
132
+ C C83 1 0.04720304 0.63430037 0.15538635 1 0 0.065893 0 3.778234 0 0 0.085706 0 4.024388 0 0 0.084166 0 4.050178 0 -0.046133 0 -0.013428 0.086924 0 4.006561 0
133
+ C C84 1 0.41290030 0.36569566 0.84461219 1 0 0.066012 0 3.778147 0 0 0.085803 0 4.024307 0 0 0.084266 0 4.050098 0 -0.023967 0 -0.013364 0.087022 0 4.006482 0
134
+ C C85 1 0.15188097 0.61365856 0.09851047 1 0 -0.165361 0 3.712175 0 0 -0.197808 0 3.963152 0 0 -0.200682 0 3.984279 0 -0.068156 0 -0.089601 -0.195465 0 3.948303 0
135
+ C C86 1 0.53821886 0.38633638 0.90148568 1 0 -0.165256 0 3.712215 0 0 -0.197773 0 3.963143 0 0 -0.200647 0 3.984267 0 -0.078406 0 -0.089654 -0.195429 0 3.948289 0
136
+ C C87 1 0.21508574 0.69114588 0.01923528 1 0 0.064538 0 3.779714 0 0 0.089454 0 4.016011 0 0 0.088213 0 4.040973 0 -0.003213 0 -0.012725 0.090338 0 3.998768 0
137
+ C C88 1 0.52393847 0.30885015 0.98076101 1 0 0.064318 0 3.779845 0 0 0.089456 0 4.015896 0 0 0.088213 0 4.040859 0 0.001722 0 -0.012744 0.090337 0 3.998658 0
138
+ C C89 1 0.16854615 0.78725523 0.99459154 1 0 -0.108039 0 3.737715 0 0 -0.131649 0 3.983252 0 0 -0.13422 0 4.006502 0 -0.085196 0 -0.088209 -0.129949 0 3.967931 0
139
+ C C90 1 0.38128295 0.21273862 0.00540598 1 0 -0.107969 0 3.737755 0 0 -0.131641 0 3.983272 0 0 -0.134211 0 4.006519 0 -0.080003 0 -0.088191 -0.12994 0 3.967952 0
140
+ C C91 1 0.06140392 0.80538319 0.04897132 1 0 -0.059298 0 3.78606 0 0 -0.069843 0 4.034449 0 0 -0.072278 0 4.057299 0 0.051125 0 -0.091216 -0.068404 0 4.019108 0
141
+ C C92 1 0.25601578 0.19460957 0.95102683 1 0 -0.059174 0 3.785935 0 0 -0.069713 0 4.034331 0 0 -0.072144 0 4.057175 0 0.004585 0 -0.091177 -0.068274 0 4.01899 0
142
+ C C93 1 0.00158770 0.73074925 0.12992222 1 0 -0.12296 0 3.722906 0 0 -0.145065 0 3.971514 0 0 -0.147536 0 3.992567 0 -0.105682 0 -0.088708 -0.143028 0 3.956905 0
143
+ C C94 1 0.27083197 0.26924569 0.87007769 1 0 -0.123136 0 3.722764 0 0 -0.145229 0 3.971376 0 0 -0.147711 0 3.992424 0 -0.078951 0 -0.088749 -0.143195 0 3.956772 0
144
+ C C95 1 0.33651740 0.67629353 0.96500380 1 0 -0.041311 0 3.626939 0 0 -0.106456 0 3.868614 0 0 -0.101747 0 3.878423 0 0.285344 0 -0.047885 -0.109538 0 3.862263 0
145
+ C C96 1 0.66022340 0.32370577 0.03499213 1 0 -0.041412 0 3.626952 0 0 -0.10664 0 3.86869 0 0 -0.101932 0 3.878504 0 0.234089 0 -0.047933 -0.109724 0 3.862342 0
146
+ C C97 1 0.51126845 0.85381005 0.11639965 1 0 0.148671 0 3.680821 0 0 0.08914 0 3.944751 0 0 0.102651 0 3.958625 0 0.973112 0 0.135929 0.08044 0 3.934623 0
147
+ C C98 1 0.65745882 0.14618924 0.88359854 1 0 0.148721 0 3.680746 0 0 0.089191 0 3.94468 0 0 0.102699 0 3.958555 0 0.970933 0 0.135961 0.080494 0 3.934548 0
148
+ C C99 1 0.72056444 0.86827607 0.07238635 1 0 0.009712 0 3.777825 0 0 -0.02564 0 4.048377 0 0 -0.023338 0 4.069202 0 0.405952 0 -5e-06 -0.026844 0 4.033947 0
149
+ C C100 1 0.85229207 0.13171669 0.92761255 1 0 0.009468 0 3.777633 0 0 -0.025872 0 4.048182 0 0 -0.023573 0 4.069006 0 0.424116 0 -0.000136 -0.027077 0 4.033756 0
150
+ N N101 1 0.29411058 0.78586227 0.44066014 1 0 -0.383443 0 3.257916 0 0 -0.304398 0 3.537443 0 0 -0.326317 0 3.555632 0 -1.201125 0 -0.359049 -0.289475 0 3.524438 0
151
+ N N102 1 0.50824816 0.21414137 0.55934309 1 0 -0.3833 0 3.258161 0 0 -0.304242 0 3.537634 0 0 -0.32616 0 3.555829 0 -1.220574 0 -0.358998 -0.289319 0 3.524626 0
152
+ N N103 1 0.65486963 0.91595530 0.14744454 1 0 -0.393457 0 3.301449 0 0 -0.320469 0 3.59297 0 0 -0.342218 0 3.610074 0 -1.20589 0 -0.362093 -0.305245 0 3.580724 0
153
+ N N104 1 0.73891177 0.08404399 0.85255665 1 0 -0.393407 0 3.301449 0 0 -0.320403 0 3.59293 0 0 -0.342152 0 3.610039 0 -1.220672 0 -0.362051 -0.305178 0 3.58068 0
154
+ N N105 1 0.10345424 0.62349302 0.33281278 1 0 -0.059314 0 3.56018 0 0 0.036426 0 3.775182 0 0 0.021457 0 3.8015 0 -1.228087 0 -0.241635 0.046381 0 3.757047 0
155
+ N N106 1 0.47995557 0.37650192 0.66718788 1 0 -0.058941 0 3.559812 0 0 0.036478 0 3.775103 0 0 0.021509 0 3.801426 0 -1.228317 0 -0.241599 0.046433 0 3.756968 0
156
+ N N107 1 0.48233587 0.76733819 0.02379297 1 0 -0.053894 0 3.542931 0 0 0.042745 0 3.757855 0 0 0.028269 0 3.783179 0 -1.208573 0 -0.237602 0.052277 0 3.740857 0
157
+ N N108 1 0.71499471 0.23266110 0.97620446 1 0 -0.053843 0 3.542728 0 0 0.042806 0 3.757669 0 0 0.02833 0 3.782995 0 -1.214695 0 -0.237597 0.052337 0 3.740672 0
158
+ O O109 1 0.66806907 0.21385081 0.26236792 1 0 -0.631208 0 1.989654 0 0 -0.569283 0 2.237742 0 0 -0.597736 0 2.227844 0 -1.159014 0 -0.327198 -0.548706 0 2.245386 0
159
+ O O110 1 0.45421666 0.78615175 0.73763141 1 0 -0.631173 0 1.989734 0 0 -0.569279 0 2.237783 0 0 -0.597729 0 2.227876 0 -1.154842 0 -0.327146 -0.548716 0 2.24546 0
160
+ O O111 1 0.47182039 0.03990917 0.32531301 1 0 -0.676774 0 2.017577 0 0 -0.613433 0 2.273383 0 0 -0.640653 0 2.26154 0 -1.205451 0 -0.336115 -0.593618 0 2.280267 0
161
+ O O112 1 0.43190920 0.96009448 0.67468871 1 0 -0.676797 0 2.017686 0 0 -0.613468 0 2.273447 0 0 -0.64069 0 2.261604 0 -1.201715 0 -0.336098 -0.593652 0 2.28033 0
162
+ O O113 1 0.98933918 0.06728721 0.30123060 1 0 -0.646073 0 1.954605 0 0 -0.583803 0 2.192333 0 0 -0.613219 0 2.182816 0 -1.156669 0 -0.332911 -0.562249 0 2.198637 0
163
+ O O114 1 0.92205247 0.93270882 0.69876944 1 0 -0.646004 0 1.954793 0 0 -0.583739 0 2.192514 0 0 -0.613154 0 2.182995 0 -1.163627 0 -0.332878 -0.562183 0 2.198817 0
164
+ O O115 1 0.99710828 0.25067372 0.23283199 1 0 -0.651606 0 1.947342 0 0 -0.597577 0 2.183668 0 0 -0.62398 0 2.174008 0 -1.178542 0 -0.334616 -0.577533 0 2.19068 0
165
+ O O116 1 0.74642908 0.74932231 0.76716881 1 0 -0.651652 0 1.94723 0 0 -0.59762 0 2.183521 0 0 -0.624031 0 2.17388 0 -1.183454 0 -0.334619 -0.577574 0 2.190532 0
166
+ O O117 1 0.70233576 0.69694622 0.28822538 1 0 -0.312594 0 2.232374 0 0 -0.2508 0 2.480191 0 0 -0.264754 0 2.48048 0 -1.048593 0 -0.22342 -0.241047 0 2.480773 0
167
+ O O118 1 0.00539063 0.30305851 0.71177572 1 0 -0.312614 0 2.232312 0 0 -0.250816 0 2.480254 0 0 -0.264784 0 2.480532 0 -1.052132 0 -0.223427 -0.241046 0 2.480811 0
168
+ O O119 1 0.63152704 0.89275830 0.40576175 1 0 -0.675855 0 2.156866 0 0 -0.593021 0 2.424241 0 0 -0.625984 0 2.412554 0 -1.172851 0 -0.32563 -0.569146 0 2.430832 0
169
+ O O120 1 0.73877111 0.10724426 0.59424134 1 0 -0.675836 0 2.156892 0 0 -0.593001 0 2.424234 0 0 -0.62597 0 2.412567 0 -1.177624 0 -0.325621 -0.569129 0 2.430825 0
170
+ O O121 1 0.60891319 0.78068441 0.54054713 1 0 -0.649671 0 2.009068 0 0 -0.589246 0 2.264948 0 0 -0.617428 0 2.253121 0 -1.187888 0 -0.328476 -0.569378 0 2.273291 0
171
+ O O122 1 0.82822861 0.21931706 0.45945358 1 0 -0.649698 0 2.009033 0 0 -0.589254 0 2.264875 0 0 -0.617438 0 2.253058 0 -1.185409 0 -0.328481 -0.569377 0 2.273188 0
qmof_database/relaxed_structures/qmof-40fadd9.cif ADDED
@@ -0,0 +1,107 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH10C20NO5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 11.80519257
5
+ _cell_length_b 13.17241482
6
+ _cell_length_c 15.26817046
7
+ _cell_angle_alpha 90.53687460
8
+ _cell_angle_beta 84.78632478
9
+ _cell_angle_gamma 83.44971111
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH10C20NO5
12
+ _chemical_formula_sum 'Zn2 H20 C40 N2 O10'
13
+ _cell_volume 2348.51971709
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 0.61935393 0.49768079 0.49069422 1 1.285283 0 0.667368 0.816255 0 2.438824 0
35
+ Zn Zn1 1 0.38065249 0.50232057 0.50930845 1 1.283804 0 0.667332 0.816362 0 2.43883 0
36
+ H H2 1 0.68185311 0.51074966 0.76550840 1 0.078639 0 0.101005 0.107642 0 1.010688 0
37
+ H H3 1 0.78711861 0.51846769 0.90002801 1 0.058351 0 0.100631 0.101942 0 0.994893 0
38
+ H H4 1 0.36497691 0.18616536 0.53273202 1 0.157389 0 0.109743 0.122939 0 1.041174 0
39
+ H H5 1 0.63505369 0.81382467 0.46726259 1 0.157319 0 0.109803 0.123047 0 1.04112 0
40
+ H H6 1 0.72505455 0.16172146 0.45459568 1 0.09194 0 0.108061 0.106813 0 1.011366 0
41
+ H H7 1 0.27497646 0.83827936 0.54541466 1 0.091626 0 0.108106 0.106833 0 1.011347 0
42
+ H H8 1 0.81984236 0.39174860 0.56201823 1 0.148266 0 0.133346 0.110668 0 0.966812 0
43
+ H H9 1 0.18017503 0.60824922 0.43795690 1 0.148223 0 0.133414 0.110708 0 0.966762 0
44
+ H H10 1 0.76909850 0.64489602 0.40524935 1 0.161166 0 0.132963 0.11437 0 0.973307 0
45
+ H H11 1 0.23091036 0.35510823 0.59474205 1 0.161652 0 0.132872 0.11432 0 0.973237 0
46
+ H H12 1 0.16547209 0.98077192 0.57567989 1 0.054391 0 0.095869 0.024081 0 0.969325 0
47
+ H H13 1 0.31812038 0.48924946 0.23449432 1 0.079871 0 0.100945 0.10755 0 1.010697 0
48
+ H H14 1 0.83456428 0.01922864 0.42431505 1 0.053929 0 0.095802 0.02402 0 0.969272 0
49
+ H H15 1 0.02362610 0.32745295 0.60501896 1 0.116384 0 0.123567 0.13342 0 0.974685 0
50
+ H H16 1 0.97637761 0.67255291 0.39496555 1 0.116087 0 0.123631 0.13352 0 0.974594 0
51
+ H H17 1 0.32031350 0.49023659 0.78963527 1 0.085407 0 0.102749 0.110625 0 1.007465 0
52
+ H H18 1 0.67965246 0.50976047 0.21037314 1 0.08546 0 0.102632 0.11052 0 1.007647 0
53
+ H H19 1 0.21381191 0.48179072 0.93787710 1 0.064628 0 0.101561 0.103091 0 0.993958 0
54
+ H H20 1 0.78615433 0.51819562 0.06212537 1 0.064821 0 0.10161 0.103122 0 0.993974 0
55
+ H H21 1 0.21285577 0.48152227 0.09997529 1 0.057871 0 0.100621 0.101949 0 0.995044 0
56
+ C C22 1 0.46213571 0.70079875 0.50268628 1 1.599304 0 0.21423 0.592205 0 4.173896 0
57
+ C C23 1 0.64836543 0.12383010 0.47057271 1 -0.086438 0 -0.063338 -0.104097 0 3.941397 0
58
+ C C24 1 0.55474286 0.86134896 0.48510724 1 -0.03019 0 -0.061582 -0.102264 0 3.87035 0
59
+ C C25 1 0.44529717 0.13865471 0.51490648 1 -0.029175 0 -0.061594 -0.102219 0 3.870253 0
60
+ C C26 1 0.55310336 0.96882985 0.48726331 1 0.067554 0 0.008243 0.058999 0 3.931084 0
61
+ C C27 1 0.44693087 0.03117389 0.51274028 1 0.009682 0 0.007888 0.05827 0 3.931346 0
62
+ C C28 1 0.05403861 0.39120147 0.56834837 1 -0.101424 0 -0.06382 -0.149436 0 3.941135 0
63
+ C C29 1 0.94596297 0.60880060 0.43163299 1 -0.101546 0 -0.063747 -0.149376 0 3.940964 0
64
+ C C30 1 0.16798073 0.40564631 0.56317144 1 0.490399 0 0.055799 0.090907 0 3.900859 0
65
+ C C31 1 0.83201825 0.59435512 0.43681728 1 0.490687 0 0.055655 0.09084 0 3.90067 0
66
+ C C32 1 0.14084861 0.54833168 0.47441140 1 0.536116 0 0.082893 0.075519 0 3.847198 0
67
+ C C33 1 0.53790680 0.29919941 0.49731220 1 1.598618 0 0.214386 0.592309 0 4.173482 0
68
+ C C34 1 0.85916072 0.45167783 0.52557147 1 0.535228 0 0.082937 0.075438 0 3.847168 0
69
+ C C35 1 0.02209229 0.54052371 0.47557234 1 0.052932 0 0.012503 0.050994 0 4.009017 0
70
+ C C36 1 0.97791934 0.45948110 0.52440121 1 -0.00549 0 0.012752 0.051663 0 4.008376 0
71
+ C C37 1 0.49916177 0.49960110 0.32908006 1 1.535997 0 0.214486 0.596788 0 4.161756 0
72
+ C C38 1 0.50080708 0.50040122 0.67092754 1 1.535918 0 0.214467 0.596901 0 4.161578 0
73
+ C C39 1 0.60314795 0.50608770 0.80782268 1 -0.002814 0 -0.084581 -0.145382 0 3.940842 0
74
+ C C40 1 0.39682058 0.49391768 0.19218626 1 0.011885 0 -0.084486 -0.145356 0 3.941094 0
75
+ C C41 1 0.50107801 0.50023380 0.76904861 1 -0.034044 0 -0.021443 -0.031359 0 4.012977 0
76
+ C C42 1 0.49888636 0.49977018 0.23096320 1 -0.050861 0 -0.021404 -0.031003 0 4.012666 0
77
+ C C43 1 0.39864839 0.49434844 0.82156880 1 -0.038325 0 -0.083747 -0.144058 0 3.935308 0
78
+ C C44 1 0.29224953 0.48681371 0.05851408 1 -0.067639 0 -0.092641 -0.134403 0 4.025821 0
79
+ C C45 1 0.60131692 0.50565475 0.17844229 1 -0.037967 0 -0.083766 -0.144251 0 3.935363 0
80
+ C C46 1 0.39620159 0.49368200 0.91349814 1 -0.037914 0 -0.00943 0.075409 0 4.046973 0
81
+ C C47 1 0.60376117 0.50632126 0.08651245 1 0.017828 0 -0.009409 0.075336 0 4.047153 0
82
+ C C48 1 0.50022579 0.50003652 0.95345797 1 0.001024 0 0.004154 0.004281 0 3.907068 0
83
+ C C49 1 0.49973494 0.49996984 0.04655407 1 0.020196 0 0.004133 0.004659 0 3.907006 0
84
+ C C50 1 0.60473707 0.50651134 0.89956141 1 0.00677 0 -0.008885 0.075121 0 4.045457 0
85
+ C C51 1 0.39523544 0.49349626 0.10045057 1 0.006886 0 -0.008953 0.074847 0 4.045739 0
86
+ C C52 1 0.29269228 0.48691646 0.96905377 1 -0.049781 0 -0.093075 -0.136595 0 4.027112 0
87
+ C C53 1 0.70727208 0.51307913 0.03095671 1 -0.050209 0 -0.093071 -0.136439 0 4.027203 0
88
+ C C54 1 0.23101755 0.03525136 0.56329880 1 0.88082 0 0.094842 0.271912 0 3.996053 0
89
+ C C55 1 0.70773136 0.51317769 0.94149864 1 -0.067689 0 -0.092639 -0.134507 0 4.025682 0
90
+ C C56 1 0.76901226 0.96474490 0.43670832 1 0.881472 0 0.094863 0.271609 0 3.996319 0
91
+ C C57 1 0.54402348 0.18460783 0.49462066 1 -0.036191 0 -0.008596 -0.013444 0 3.959927 0
92
+ C C58 1 0.45600779 0.81539141 0.50538310 1 -0.036231 0 -0.008784 -0.013994 0 3.960493 0
93
+ C C59 1 0.34550457 0.98207360 0.53442420 1 0.007508 0 -0.016919 -0.036482 0 3.983544 0
94
+ C C60 1 0.65452840 0.01792487 0.46558404 1 0.00756 0 -0.016912 -0.03632 0 3.983668 0
95
+ C C61 1 0.35166943 0.87616606 0.52943803 1 -0.084777 0 -0.063244 -0.103813 0 3.941396 0
96
+ N N62 1 0.79030123 0.51615428 0.48305252 1 -1.235522 0 -0.310556 -0.180356 0 3.523634 0
97
+ N N63 1 0.20970234 0.48384469 0.51692936 1 -1.236131 0 -0.310548 -0.1804 0 3.523618 0
98
+ O O64 1 0.56208970 0.65245115 0.49359518 1 -1.16927 0 -0.313014 -0.550273 0 2.350681 0
99
+ O O65 1 0.79714827 0.87244385 0.42530965 1 -1.076438 0 -0.274475 -0.374618 0 2.138471 0
100
+ O O66 1 0.43793325 0.34754674 0.50640516 1 -1.16841 0 -0.313057 -0.550474 0 2.350088 0
101
+ O O67 1 0.36806249 0.66165853 0.51005064 1 -1.160093 0 -0.316344 -0.540711 0 2.282992 0
102
+ O O68 1 0.63196503 0.33834242 0.48996515 1 -1.160211 0 -0.316386 -0.540719 0 2.283194 0
103
+ O O69 1 0.59636908 0.49490745 0.35994907 1 -1.162894 0 -0.320296 -0.546862 0 2.328619 0
104
+ O O70 1 0.40359006 0.50508210 0.64005254 1 -1.162628 0 -0.320503 -0.547075 0 2.328198 0
105
+ O O71 1 0.40247093 0.50399410 0.37440958 1 -1.17031 0 -0.321166 -0.553426 0 2.329739 0
106
+ O O72 1 0.59748565 0.49602072 0.62559816 1 -1.170362 0 -0.320991 -0.553338 0 2.330094 0
107
+ O O73 1 0.20288916 0.12755442 0.57468652 1 -1.075911 0 -0.27446 -0.374755 0 2.138224 0
qmof_database/relaxed_structures/qmof-432f5fb.cif ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_LiH6C5(NO)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 3.52546472
5
+ _cell_length_b 13.12721838
6
+ _cell_length_c 14.24804951
7
+ _cell_angle_alpha 106.23275608
8
+ _cell_angle_beta 90.00036184
9
+ _cell_angle_gamma 89.99951839
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural LiH6C5(NO)3
12
+ _chemical_formula_sum 'Li4 H24 C20 N12 O12'
13
+ _cell_volume 633.10590038
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
+ Li Li0 1 0.60390557 0.55979836 0.43198650 1 0 0.851436 0 0.391703 0 0 0.804887 0 0.504433 0 0 0.81516 0 0.487209 0 0 0.501608 0.797446 0 0.516833 0
49
+ Li Li1 1 0.10390204 0.94020346 0.56801508 1 0 0.851453 0 0.391674 0 0 0.804871 0 0.50447 0 0 0.815138 0 0.487255 0 0 0.501609 0.797427 0 0.516877 0
50
+ Li Li2 1 0.39609240 0.44020180 0.56801354 1 0 0.851443 0 0.391693 0 0 0.804892 0 0.504423 0 0 0.81516 0 0.48721 0 0 0.501607 0.797447 0 0.516827 0
51
+ Li Li3 1 0.89609877 0.05979670 0.43198495 1 0 0.851446 0 0.391689 0 0 0.804877 0 0.504456 0 0 0.81515 0 0.487231 0 0 0.501606 0.797434 0 0.516858 0
52
+ H H4 1 0.20137239 0.20222561 0.05086396 1 0 0.319634 0 0.939066 0 0 0.292554 0 1.019259 0 0 0.301961 0 1.010927 0 0 0.288859 0.285873 0 1.025126 0
53
+ H H5 1 0.70137509 0.29777643 0.94913862 1 0 0.319612 0 0.939088 0 0 0.292536 0 1.019275 0 0 0.301945 0 1.010945 0 0 0.288851 0.285855 0 1.025138 0
54
+ H H6 1 0.79862275 0.79777376 0.94913656 1 0 0.319658 0 0.939069 0 0 0.292585 0 1.019234 0 0 0.301991 0 1.010902 0 0 0.288878 0.285906 0 1.0251 0
55
+ H H7 1 0.29862572 0.70222373 0.05086211 1 0 0.319609 0 0.939111 0 0 0.29254 0 1.01928 0 0 0.301946 0 1.010953 0 0 0.288855 0.285861 0 1.02514 0
56
+ H H8 1 0.18075237 0.20937534 0.17807682 1 0 0.320295 0 0.936442 0 0 0.299126 0 1.00728 0 0 0.306608 0 1.001912 0 0 0.296925 0.293822 0 1.011045 0
57
+ H H9 1 0.68075799 0.29063071 0.82192748 1 0 0.320234 0 0.936357 0 0 0.299097 0 1.007162 0 0 0.306578 0 1.001797 0 0 0.296923 0.293794 0 1.010921 0
58
+ H H10 1 0.81924277 0.79062402 0.82192441 1 0 0.320276 0 0.936406 0 0 0.299107 0 1.007247 0 0 0.306588 0 1.001878 0 0 0.296913 0.293806 0 1.011008 0
59
+ H H11 1 0.31924849 0.70937104 0.17807297 1 0 0.320267 0 0.936342 0 0 0.299099 0 1.007191 0 0 0.306579 0 1.001827 0 0 0.296928 0.293797 0 1.010957 0
60
+ H H12 1 0.82831247 0.61615888 0.22901781 1 0 0.094234 0 0.963476 0 0 0.098799 0 1.032147 0 0 0.102839 0 1.030379 0 0 0.116842 0.095901 0 1.033636 0
61
+ H H13 1 0.32830406 0.88384172 0.77098033 1 0 0.09427 0 0.963544 0 0 0.098866 0 1.032181 0 0 0.102895 0 1.030424 0 0 0.116859 0.095966 0 1.033671 0
62
+ H H14 1 0.17169118 0.38383970 0.77098111 1 0 0.094197 0 0.963574 0 0 0.098764 0 1.032235 0 0 0.102802 0 1.030471 0 0 0.116839 0.095862 0 1.033721 0
63
+ H H15 1 0.67169959 0.11615844 0.22901970 1 0 0.094229 0 0.963579 0 0 0.098787 0 1.032248 0 0 0.102827 0 1.030484 0 0 0.116848 0.095887 0 1.033733 0
64
+ H H16 1 0.77661948 0.51332711 0.05114418 1 0 0.071209 0 0.958683 0 0 0.079199 0 1.026754 0 0 0.082063 0 1.023886 0 0 0.110361 0.077131 0 1.028771 0
65
+ H H17 1 0.27661493 0.98667042 0.94885377 1 0 0.071207 0 0.95867 0 0 0.079195 0 1.026732 0 0 0.082058 0 1.023873 0 0 0.110371 0.07713 0 1.028747 0
66
+ H H18 1 0.22338417 0.48666988 0.94885503 1 0 0.071175 0 0.958698 0 0 0.079171 0 1.026758 0 0 0.082032 0 1.0239 0 0 0.110351 0.077103 0 1.028776 0
67
+ H H19 1 0.72338304 0.01332975 0.05114556 1 0 0.071215 0 0.958706 0 0 0.079203 0 1.026771 0 0 0.082065 0 1.023912 0 0 0.110376 0.077137 0 1.028786 0
68
+ H H20 1 0.12398200 0.68419807 0.50664054 1 0 0.423065 0 0.853465 0 0 0.396621 0 0.925777 0 0 0.405946 0 0.912254 0 0 0.323929 0.38989 0 0.93431 0
69
+ H H21 1 0.62398201 0.81580213 0.49336065 1 0 0.423084 0 0.85339 0 0 0.396543 0 0.925817 0 0 0.405877 0 0.912342 0 0 0.323893 0.389812 0 0.934352 0
70
+ H H22 1 0.87601597 0.31580130 0.49335929 1 0 0.42309 0 0.8534 0 0 0.39658 0 0.925806 0 0 0.405903 0 0.912311 0 0 0.323896 0.389847 0 0.93434 0
71
+ H H23 1 0.37601880 0.18419804 0.50663938 1 0 0.42307 0 0.853404 0 0 0.396527 0 0.925837 0 0 0.405863 0 0.912362 0 0 0.323887 0.389796 0 0.934369 0
72
+ H H24 1 0.15841859 0.69355055 0.39656038 1 0 0.428188 0 0.881251 0 0 0.393948 0 0.950709 0 0 0.4056 0 0.933604 0 0 0.298671 0.385737 0 0.962758 0
73
+ H H25 1 0.65841578 0.80644958 0.60344086 1 0 0.428206 0 0.881229 0 0 0.393966 0 0.950685 0 0 0.405616 0 0.933587 0 0 0.29868 0.385756 0 0.962732 0
74
+ H H26 1 0.84158222 0.30645041 0.60343986 1 0 0.428186 0 0.881255 0 0 0.393945 0 0.950715 0 0 0.405596 0 0.933612 0 0 0.298678 0.385731 0 0.962768 0
75
+ H H27 1 0.34158219 0.19355137 0.39656008 1 0 0.428195 0 0.881244 0 0 0.393952 0 0.950703 0 0 0.405605 0 0.933599 0 0 0.298675 0.385743 0 0.962748 0
76
+ C C28 1 0.47228079 0.39298545 0.25133639 1 0 -0.068919 0 3.689273 0 0 -0.056729 0 3.935275 0 0 -0.065595 0 3.953653 0 0 0.111157 -0.051293 0 3.92313 0
77
+ C C29 1 0.97228178 0.10701845 0.74866433 1 0 -0.068566 0 3.689081 0 0 -0.056514 0 3.935243 0 0 -0.065377 0 3.953627 0 0 0.111288 -0.051076 0 3.923097 0
78
+ C C30 1 0.52771718 0.60701471 0.74866294 1 0 -0.068885 0 3.689325 0 0 -0.056609 0 3.935223 0 0 -0.065473 0 3.953601 0 0 0.111214 -0.051174 0 3.923076 0
79
+ C C31 1 0.02771619 0.89298171 0.25133570 1 0 -0.06857 0 3.689217 0 0 -0.056486 0 3.935364 0 0 -0.065348 0 3.95375 0 0 0.11128 -0.051054 0 3.923224 0
80
+ C C32 1 0.37223322 0.34993224 0.33578645 1 0 0.665763 0 3.899391 0 0 0.606554 0 4.207963 0 0 0.640694 0 4.19922 0 0 0.225422 0.583523 0 4.213199 0
81
+ C C33 1 0.87223659 0.15007424 0.66421478 1 0 0.665455 0 3.89976 0 0 0.606344 0 4.208263 0 0 0.640478 0 4.199533 0 0 0.225336 0.583314 0 4.213499 0
82
+ C C34 1 0.62776192 0.65006792 0.66421358 1 0 0.665777 0 3.899416 0 0 0.606542 0 4.207993 0 0 0.640681 0 4.199253 0 0 0.225454 0.583512 0 4.213233 0
83
+ C C35 1 0.12776422 0.84992751 0.33578567 1 0 0.665508 0 3.899703 0 0 0.606356 0 4.208252 0 0 0.640486 0 4.199526 0 0 0.225345 0.583327 0 4.213491 0
84
+ C C36 1 0.42987474 0.33478462 0.15010543 1 0 0.435687 0 3.809016 0 0 0.402182 0 4.074322 0 0 0.420932 0 4.088266 0 0 0.236628 0.389575 0 4.064703 0
85
+ C C37 1 0.92987632 0.16521857 0.84989644 1 0 0.43558 0 3.808853 0 0 0.402097 0 4.07421 0 0 0.420847 0 4.088159 0 0 0.23654 0.38949 0 4.064588 0
86
+ C C38 1 0.57012040 0.66521475 0.84989440 1 0 0.435733 0 3.808964 0 0 0.402212 0 4.074255 0 0 0.420963 0 4.088195 0 0 0.23663 0.389605 0 4.064635 0
87
+ C C39 1 0.07012732 0.83478159 0.15010429 1 0 0.435541 0 3.808926 0 0 0.402023 0 4.074311 0 0 0.420773 0 4.088259 0 0 0.236503 0.389417 0 4.064691 0
88
+ C C40 1 0.71534392 0.53575058 0.20625828 1 0 0.023428 0 3.738954 0 0 -0.007322 0 4.015976 0 0 -0.011254 0 4.035218 0 0 0.024505 -0.00503 0 4.003132 0
89
+ C C41 1 0.21534778 0.96424945 0.79374021 1 0 0.023283 0 3.739002 0 0 -0.007479 0 4.015973 0 0 -0.011401 0 4.035215 0 0 0.024464 -0.005183 0 4.003124 0
90
+ C C42 1 0.28465972 0.46424720 0.79374043 1 0 0.023461 0 3.739104 0 0 -0.007286 0 4.016134 0 0 -0.011218 0 4.035377 0 0 0.024509 -0.004989 0 4.003275 0
91
+ C C43 1 0.78465870 0.03575072 0.20625912 1 0 0.023394 0 3.739016 0 0 -0.007345 0 4.016019 0 0 -0.011278 0 4.035258 0 0 0.024497 -0.005046 0 4.003159 0
92
+ C C44 1 0.68514338 0.47808187 0.10840429 1 0 0.090432 0 3.762622 0 0 0.060005 0 4.028315 0 0 0.06736 0 4.043959 0 0 0.043064 0.055318 0 4.017632 0
93
+ C C45 1 0.18514313 0.02191943 0.89159526 1 0 0.090493 0 3.762562 0 0 0.060077 0 4.02826 0 0 0.067432 0 4.043896 0 0 0.043058 0.05539 0 4.017573 0
94
+ C C46 1 0.31486026 0.52191671 0.89159533 1 0 0.090421 0 3.762658 0 0 0.059984 0 4.028349 0 0 0.067338 0 4.043992 0 0 0.043027 0.055295 0 4.017658 0
95
+ C C47 1 0.81486052 0.97808074 0.10840407 1 0 0.090455 0 3.762606 0 0 0.060032 0 4.02829 0 0 0.067385 0 4.04393 0 0 0.043066 0.055345 0 4.017598 0
96
+ N N48 1 0.61069255 0.49151870 0.27635580 1 0 -0.30021 0 3.230811 0 0 -0.265526 0 3.494896 0 0 -0.267501 0 3.511236 0 0 -0.344036 -0.263568 0 3.48381 0
97
+ N N49 1 0.11069445 0.00848513 0.72364429 1 0 -0.300365 0 3.231048 0 0 -0.265636 0 3.495195 0 0 -0.267612 0 3.511535 0 0 -0.344135 -0.263679 0 3.48411 0
98
+ N N50 1 0.38930826 0.50848068 0.72364332 1 0 -0.300239 0 3.230977 0 0 -0.265595 0 3.495065 0 0 -0.267574 0 3.51141 0 0 -0.344069 -0.263637 0 3.483972 0
99
+ N N51 1 0.88930920 0.99151583 0.27635595 1 0 -0.300385 0 3.231084 0 0 -0.265665 0 3.495219 0 0 -0.267642 0 3.51156 0 0 -0.34413 -0.263706 0 3.484129 0
100
+ N N52 1 0.54616996 0.37953409 0.07964231 1 0 -0.390483 0 3.05581 0 0 -0.340182 0 3.317257 0 0 -0.354526 0 3.328316 0 0 -0.31555 -0.330486 0 3.309729 0
101
+ N N53 1 0.04617305 0.12046669 0.92035687 1 0 -0.390523 0 3.055885 0 0 -0.340237 0 3.317343 0 0 -0.354579 0 3.3284 0 0 -0.315551 -0.330553 0 3.309847 0
102
+ N N54 1 0.45383085 0.62046529 0.92035751 1 0 -0.390507 0 3.055722 0 0 -0.340204 0 3.317175 0 0 -0.354544 0 3.328232 0 0 -0.315543 -0.330521 0 3.30968 0
103
+ N N55 1 0.95383059 0.87953189 0.07964345 1 0 -0.390477 0 3.05589 0 0 -0.340161 0 3.31733 0 0 -0.354502 0 3.328387 0 0 -0.315517 -0.330477 0 3.309835 0
104
+ N N56 1 0.28099341 0.23683629 0.12244569 1 0 -0.654055 0 3.14841 0 0 -0.616111 0 3.394209 0 0 -0.640244 0 3.393522 0 0 -0.57403 -0.599222 0 3.394361 0
105
+ N N57 1 0.78100116 0.26316799 0.87755691 1 0 -0.653937 0 3.148286 0 0 -0.616012 0 3.394055 0 0 -0.640136 0 3.393344 0 0 -0.573946 -0.59912 0 3.394202 0
106
+ N N58 1 0.71900173 0.76316308 0.87755484 1 0 -0.654074 0 3.148407 0 0 -0.616151 0 3.394242 0 0 -0.640287 0 3.393564 0 0 -0.574039 -0.599263 0 3.394396 0
107
+ N N59 1 0.21900248 0.73683297 0.12244262 1 0 -0.65397 0 3.148315 0 0 -0.616024 0 3.394131 0 0 -0.640145 0 3.393419 0 0 -0.573969 -0.599133 0 3.394282 0
108
+ O O60 1 0.23179053 0.25666595 0.31754748 1 0 -0.634946 0 1.970758 0 0 -0.568001 0 2.19181 0 0 -0.593076 0 2.182112 0 0 -0.301762 -0.550545 0 2.19806 0
109
+ O O61 1 0.73178865 0.24333922 0.68245456 1 0 -0.634735 0 1.971044 0 0 -0.567848 0 2.192075 0 0 -0.592913 0 2.182372 0 0 -0.301669 -0.550388 0 2.198326 0
110
+ O O62 1 0.76820461 0.74333421 0.68245395 1 0 -0.634953 0 1.970804 0 0 -0.568018 0 2.191884 0 0 -0.593086 0 2.18218 0 0 -0.301777 -0.550563 0 2.198139 0
111
+ O O63 1 0.26820932 0.75666173 0.31754778 1 0 -0.634811 0 1.970961 0 0 -0.567899 0 2.192005 0 0 -0.592961 0 2.1823 0 0 -0.301693 -0.550439 0 2.198259 0
112
+ O O64 1 0.43863021 0.41009853 0.42075860 1 0 -0.744904 0 2.01705 0 0 -0.693167 0 2.266768 0 0 -0.715219 0 2.25401 0 0 -0.399322 -0.677817 0 2.275155 0
113
+ O O65 1 0.93863627 0.08990783 0.57924201 1 0 -0.744838 0 2.01708 0 0 -0.693119 0 2.266775 0 0 -0.715167 0 2.25403 0 0 -0.39932 -0.677769 0 2.275164 0
114
+ O O66 1 0.56136776 0.58990164 0.57924144 1 0 -0.744887 0 2.017029 0 0 -0.693153 0 2.266774 0 0 -0.715206 0 2.254019 0 0 -0.399325 -0.677799 0 2.275161 0
115
+ O O67 1 0.06136738 0.91009472 0.42075865 1 0 -0.744853 0 2.017132 0 0 -0.693122 0 2.266862 0 0 -0.715173 0 2.25412 0 0 -0.399301 -0.677768 0 2.275251 0
116
+ O O68 1 0.09211083 0.64477596 0.43808967 1 0 -0.929872 0 1.846097 0 0 -0.886854 0 2.046835 0 0 -0.901766 0 2.01254 0 0 -0.643284 -0.876271 0 2.069833 0
117
+ O O69 1 0.59211408 0.85522509 0.56191309 1 0 -0.929881 0 1.84587 0 0 -0.886707 0 2.0468 0 0 -0.901635 0 2.012523 0 0 -0.643244 -0.876119 0 2.069802 0
118
+ O O70 1 0.90788998 0.35522420 0.56191036 1 0 -0.929906 0 1.845994 0 0 -0.886807 0 2.046842 0 0 -0.901711 0 2.012582 0 0 -0.643254 -0.876223 0 2.069843 0
119
+ O O71 1 0.40788673 0.14477587 0.43808715 1 0 -0.929845 0 1.845882 0 0 -0.886676 0 2.046818 0 0 -0.901612 0 2.012529 0 0 -0.643242 -0.876095 0 2.069813 0
qmof_database/relaxed_structures/qmof-43553c8.cif ADDED
@@ -0,0 +1,157 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH7C16Cl2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.66864607
5
+ _cell_length_b 23.11003242
6
+ _cell_length_c 26.39414954
7
+ _cell_angle_alpha 89.99999089
8
+ _cell_angle_beta 89.99929465
9
+ _cell_angle_gamma 89.99942781
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH7C16Cl2O5
12
+ _chemical_formula_sum 'Al4 H28 C64 Cl8 O20'
13
+ _cell_volume 4067.67171618
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Al Al0 1 0.26399393 0.75096346 0.25000114 1 2.48338 0 0.395817 1.66098 0 2.562033 0
35
+ Al Al1 1 0.73599721 0.24903564 0.75000062 1 2.483125 0 0.395837 1.660931 0 2.562117 0
36
+ Al Al2 1 0.76400100 0.74903537 0.25000148 1 2.483179 0 0.395812 1.661041 0 2.561917 0
37
+ Al Al3 1 0.23599314 0.25096286 0.75000142 1 2.48316 0 0.395784 1.66087 0 2.562112 0
38
+ H H4 1 0.27864067 0.38663289 0.65299613 1 0.112 0 0.107255 0.112938 0 1.005127 0
39
+ H H5 1 0.72136547 0.61336361 0.34700222 1 0.112078 0 0.107182 0.112861 0 1.005115 0
40
+ H H6 1 0.72135809 0.61336882 0.15299711 1 0.112042 0 0.107206 0.112857 0 1.005065 0
41
+ H H7 1 0.27863455 0.38663374 0.84700428 1 0.112087 0 0.107179 0.112859 0 1.005155 0
42
+ H H8 1 0.77864436 0.11336937 0.84700237 1 0.112091 0 0.10723 0.112933 0 1.004974 0
43
+ H H9 1 0.22136478 0.88663232 0.15299409 1 0.1121 0 0.107228 0.112895 0 1.005183 0
44
+ H H10 1 0.22135866 0.88663749 0.34700451 1 0.111989 0 0.107205 0.112842 0 1.00527 0
45
+ H H11 1 0.77862499 0.11336376 0.65298930 1 0.111613 0 0.10723 0.112922 0 1.005328 0
46
+ H H12 1 0.70538197 0.40626828 0.53487761 1 0.07611 0 0.108842 0.125016 0 0.991927 0
47
+ H H13 1 0.29464666 0.59372822 0.46511620 1 0.075917 0 0.108855 0.125036 0 0.991915 0
48
+ H H14 1 0.29461492 0.59373128 0.03487691 1 0.076042 0 0.108835 0.125019 0 0.99197 0
49
+ H H15 1 0.70536723 0.40627084 0.96512296 1 0.076 0 0.108824 0.12499 0 0.991907 0
50
+ H H16 1 0.20538306 0.09372902 0.96512605 1 0.076116 0 0.108796 0.124912 0 0.991798 0
51
+ H H17 1 0.79463507 0.90627051 0.03488633 1 0.076038 0 0.108837 0.124965 0 0.992009 0
52
+ H H18 1 0.79462933 0.90627134 0.46512031 1 0.07599 0 0.108846 0.124996 0 0.991873 0
53
+ H H19 1 0.20535432 0.09373078 0.53488790 1 0.075731 0 0.108868 0.125037 0 0.991993 0
54
+ H H20 1 0.29347925 0.46031775 0.58410470 1 0.089089 0 0.10793 0.114577 0 0.987845 0
55
+ H H21 1 0.70656737 0.53967961 0.41589290 1 0.088847 0 0.10802 0.114628 0 0.987988 0
56
+ H H22 1 0.70654678 0.53968613 0.08410611 1 0.089241 0 0.107967 0.11464 0 0.987994 0
57
+ H H23 1 0.29345036 0.46031469 0.91589679 1 0.089218 0 0.107986 0.114616 0 0.987959 0
58
+ H H24 1 0.79346997 0.03968749 0.91589489 1 0.089199 0 0.107969 0.114602 0 0.987903 0
59
+ H H25 1 0.20655117 0.96031550 0.08410309 1 0.089267 0 0.107911 0.11451 0 0.987914 0
60
+ H H26 1 0.20653127 0.96032109 0.41589783 1 0.088982 0 0.10797 0.114541 0 0.987876 0
61
+ H H27 1 0.79344188 0.03968233 0.58409825 1 0.088915 0 0.107976 0.114647 0 0.987944 0
62
+ H H28 1 0.50887243 0.67345301 0.24999015 1 0.610795 0 0.358962 0.438811 0 0.835588 0
63
+ H H29 1 0.49112321 0.32654695 0.74998926 1 0.6108 0 0.35897 0.438813 0 0.835625 0
64
+ H H30 1 0.00886450 0.82654922 0.24998676 1 0.610742 0 0.358898 0.43878 0 0.83558 0
65
+ H H31 1 0.99113114 0.17345031 0.74998848 1 0.610729 0 0.358962 0.438804 0 0.835479 0
66
+ C C32 1 0.51546355 0.81779074 0.32011703 1 1.586489 0 0.263313 0.650564 0 4.09804 0
67
+ C C33 1 0.48453659 0.18221052 0.67988473 1 1.586491 0 0.26335 0.650505 0 4.098237 0
68
+ C C34 1 0.48452425 0.18221051 0.82011846 1 1.586531 0 0.263408 0.650653 0 4.098309 0
69
+ C C35 1 0.51546539 0.81779032 0.17988558 1 1.5863 0 0.263288 0.650327 0 4.097847 0
70
+ C C36 1 0.01549795 0.68220973 0.17988373 1 1.586446 0 0.263344 0.650469 0 4.098848 0
71
+ C C37 1 0.98449019 0.31779109 0.82011804 1 1.586142 0 0.26343 0.650535 0 4.098701 0
72
+ C C38 1 0.98449653 0.31778764 0.67988506 1 1.586325 0 0.263329 0.650452 0 4.097816 0
73
+ C C39 1 0.01549761 0.68220842 0.32011632 1 1.586264 0 0.263336 0.650415 0 4.098537 0
74
+ C C40 1 0.16162222 0.43304149 0.58881618 1 -0.018094 0 -0.085662 -0.136998 0 3.954881 0
75
+ C C41 1 0.83840192 0.56695068 0.41118369 1 -0.018078 0 -0.085792 -0.137022 0 3.955348 0
76
+ C C42 1 0.83837510 0.56695893 0.08881452 1 -0.017905 0 -0.085683 -0.136985 0 3.955155 0
77
+ C C43 1 0.16160704 0.43304363 0.91118573 1 -0.018365 0 -0.085784 -0.137085 0 3.955183 0
78
+ C C44 1 0.66162130 0.06695508 0.91118951 1 -0.018018 0 -0.08574 -0.137065 0 3.955203 0
79
+ C C45 1 0.33840733 0.93304229 0.08881453 1 -0.017734 0 -0.085672 -0.136966 0 3.955264 0
80
+ C C46 1 0.33839065 0.93305005 0.41118900 1 -0.017798 0 -0.085706 -0.136967 0 3.955264 0
81
+ C C47 1 0.66160349 0.06695770 0.58881163 1 -0.017651 0 -0.085717 -0.137152 0 3.955329 0
82
+ C C48 1 0.15267560 0.39228907 0.62723456 1 -0.056779 0 -0.079118 -0.072917 0 4.004227 0
83
+ C C49 1 0.84733354 0.60770743 0.37276796 1 -0.057016 0 -0.078962 -0.072808 0 4.003855 0
84
+ C C50 1 0.84731840 0.60771048 0.12723211 1 -0.05744 0 -0.079029 -0.072769 0 4.003755 0
85
+ C C51 1 0.15266975 0.39229035 0.87276852 1 -0.056452 0 -0.079015 -0.07283 0 4.004031 0
86
+ C C52 1 0.65267524 0.10770666 0.87276964 1 -0.05714 0 -0.07904 -0.072895 0 4.003492 0
87
+ C C53 1 0.34732340 0.89228897 0.12723212 1 -0.05717 0 -0.079101 -0.072926 0 4.004095 0
88
+ C C54 1 0.34731756 0.89229674 0.37277025 1 -0.057238 0 -0.078993 -0.07279 0 4.003845 0
89
+ C C55 1 0.65267959 0.10770755 0.62722848 1 -0.056756 0 -0.079149 -0.072994 0 4.004189 0
90
+ C C56 1 0.98368723 0.35690615 0.63475953 1 0.020064 0 -0.017457 -0.106399 0 3.92767 0
91
+ C C57 1 0.01633240 0.64309424 0.36523579 1 0.020631 0 -0.017532 -0.106512 0 3.927535 0
92
+ C C58 1 0.01632140 0.64309945 0.13476085 1 0.019854 0 -0.01753 -0.106612 0 3.927584 0
93
+ C C59 1 0.98366825 0.35690484 0.86523788 1 0.020289 0 -0.017531 -0.106628 0 3.927792 0
94
+ C C60 1 0.48366304 0.14309589 0.86523831 1 0.019921 0 -0.017569 -0.106657 0 3.927633 0
95
+ C C61 1 0.51632360 0.85690710 0.13476383 1 0.01988 0 -0.017421 -0.106268 0 3.927477 0
96
+ C C62 1 0.51632111 0.85690795 0.36523725 1 0.020109 0 -0.017472 -0.106435 0 3.927241 0
97
+ C C63 1 0.48366703 0.14309461 0.63476451 1 0.020101 0 -0.017502 -0.106431 0 3.927326 0
98
+ C C64 1 0.82336608 0.36206002 0.60004831 1 0.088728 0 0.023636 0.141073 0 4.029475 0
99
+ C C65 1 0.17664606 0.63793864 0.39995156 1 0.08907 0 0.023778 0.14124 0 4.029408 0
100
+ C C66 1 0.17663820 0.63794300 0.10004381 1 0.089051 0 0.023723 0.141183 0 4.02962 0
101
+ C C67 1 0.82334994 0.36205956 0.89995530 1 0.089105 0 0.023826 0.141279 0 4.029432 0
102
+ C C68 1 0.32336289 0.13794037 0.89995460 1 0.088426 0 0.023826 0.141252 0 4.029564 0
103
+ C C69 1 0.67664325 0.86205656 0.10005171 1 0.088563 0 0.023756 0.14115 0 4.029577 0
104
+ C C70 1 0.67663610 0.86206086 0.39995113 1 0.088889 0 0.023648 0.141016 0 4.029434 0
105
+ C C71 1 0.32334604 0.13794169 0.60005063 1 0.088567 0 0.023819 0.141244 0 4.029443 0
106
+ C C72 1 0.83039628 0.40289422 0.56122416 1 0.025318 0 -0.089314 -0.201354 0 3.925394 0
107
+ C C73 1 0.16963085 0.59710487 0.43877420 1 0.025215 0 -0.089379 -0.201475 0 3.925427 0
108
+ C C74 1 0.16961585 0.59710577 0.06122310 1 0.025139 0 -0.089341 -0.201367 0 3.925529 0
109
+ C C75 1 0.83038279 0.40289635 0.93877828 1 0.024917 0 -0.08931 -0.201381 0 3.925401 0
110
+ C C76 1 0.33040451 0.09710052 0.93877645 1 0.025617 0 -0.089335 -0.201395 0 3.925401 0
111
+ C C77 1 0.66962562 0.90289641 0.06123024 1 0.025753 0 -0.089365 -0.201337 0 3.925428 0
112
+ C C78 1 0.66960463 0.90289595 0.43877565 1 0.025472 0 -0.089329 -0.201305 0 3.925346 0
113
+ C C79 1 0.33036402 0.09710185 0.56122763 1 0.025857 0 -0.089422 -0.201512 0 3.925498 0
114
+ C C80 1 0.99772066 0.43950187 0.55549118 1 0.08026 0 0.00534 0.163528 0 4.117362 0
115
+ C C81 1 0.00230647 0.56049636 0.44450604 1 0.080616 0 0.005407 0.163587 0 4.117376 0
116
+ C C82 1 0.00228724 0.56050245 0.05549180 1 0.080694 0 0.00534 0.163435 0 4.116923 0
117
+ C C83 1 0.99770540 0.43950184 0.94450883 1 0.080108 0 0.00536 0.163595 0 4.117201 0
118
+ C C84 1 0.49772977 0.06049667 0.94450965 1 0.080221 0 0.005366 0.163873 0 4.117831 0
119
+ C C85 1 0.50230636 0.93950502 0.05548984 1 0.080283 0 0.00531 0.163472 0 4.118053 0
120
+ C C86 1 0.50228960 0.93950542 0.44451014 1 0.08082 0 0.005377 0.163591 0 4.11783 0
121
+ C C87 1 0.49768055 0.06049800 0.55549011 1 0.080445 0 0.005403 0.163726 0 4.117372 0
122
+ C C88 1 0.99978582 0.48168225 0.51666249 1 -0.278532 0 -0.040131 -0.099861 0 4.099706 0
123
+ C C89 1 0.00023682 0.51832074 0.48334041 1 -0.053837 0 -0.040086 -0.09977 0 4.099633 0
124
+ C C90 1 0.00021494 0.51831991 0.01665630 1 -0.053175 0 -0.040142 -0.099876 0 4.099719 0
125
+ C C91 1 0.99977470 0.48167745 0.98334546 1 -0.279068 0 -0.040071 -0.099674 0 4.099971 0
126
+ C C92 1 0.49978839 0.01832320 0.98333757 1 -0.053419 0 -0.04014 -0.100139 0 4.09879 0
127
+ C C93 1 0.50024024 0.98167243 0.01666533 1 -0.27877 0 -0.040031 -0.099592 0 4.099067 0
128
+ C C94 1 0.50021563 0.98167845 0.48333806 1 -0.278968 0 -0.040191 -0.099901 0 4.099699 0
129
+ C C95 1 0.49975752 0.01832151 0.51665953 1 -0.053836 0 -0.04006 -0.099779 0 4.099397 0
130
+ Cl Cl96 1 0.61466021 0.31767962 0.60138833 1 -0.185421 0 0.015636 -0.048317 0 1.545794 0
131
+ Cl Cl97 1 0.38534743 0.68232077 0.39860737 1 -0.185548 0 0.0156 -0.048342 0 1.54569 0
132
+ Cl Cl98 1 0.38533951 0.68231820 0.10138734 1 -0.1853 0 0.015627 -0.048314 0 1.545966 0
133
+ Cl Cl99 1 0.61465163 0.31768392 0.89861102 1 -0.185346 0 0.015617 -0.048296 0 1.545846 0
134
+ Cl Cl100 1 0.11465120 0.18231493 0.89861334 1 -0.185339 0 0.015594 -0.048329 0 1.545821 0
135
+ Cl Cl101 1 0.88534444 0.81767853 0.10139487 1 -0.185479 0 0.0156 -0.048345 0 1.545867 0
136
+ Cl Cl102 1 0.88534336 0.81768327 0.39860656 1 -0.185651 0 0.015647 -0.048272 0 1.545864 0
137
+ Cl Cl103 1 0.11464778 0.18231842 0.60139899 1 -0.185209 0 0.015616 -0.048323 0 1.545975 0
138
+ O O104 1 0.68370474 0.80275416 0.19817232 1 -1.244947 0 -0.236712 -0.597613 0 2.399488 0
139
+ O O105 1 0.31629240 0.19724537 0.80183248 1 -1.245009 0 -0.236741 -0.597739 0 2.399785 0
140
+ O O106 1 0.31630087 0.19724624 0.69817163 1 -1.244917 0 -0.23672 -0.597669 0 2.399699 0
141
+ O O107 1 0.68369477 0.80275588 0.30182938 1 -1.244801 0 -0.236748 -0.597783 0 2.399735 0
142
+ O O108 1 0.18369537 0.69724752 0.30183208 1 -1.2451 0 -0.236716 -0.597559 0 2.400187 0
143
+ O O109 1 0.81629427 0.30275288 0.69816931 1 -1.245267 0 -0.23672 -0.597626 0 2.400028 0
144
+ O O110 1 0.81629780 0.30275590 0.80183319 1 -1.245245 0 -0.236711 -0.59756 0 2.400222 0
145
+ O O111 1 0.18369634 0.69724233 0.19816933 1 -1.245152 0 -0.23669 -0.597587 0 2.40021 0
146
+ O O112 1 0.34411456 0.80432024 0.30220803 1 -1.247799 0 -0.237341 -0.597649 0 2.350345 0
147
+ O O113 1 0.65589158 0.19568015 0.69779070 1 -1.247788 0 -0.237351 -0.597663 0 2.350292 0
148
+ O O114 1 0.65587409 0.19567971 0.80221043 1 -1.247673 0 -0.237364 -0.597613 0 2.350298 0
149
+ O O115 1 0.34410355 0.80431549 0.19778944 1 -1.247588 0 -0.237291 -0.59758 0 2.350172 0
150
+ O O116 1 0.84411679 0.69568093 0.19779055 1 -1.247471 0 -0.237373 -0.597693 0 2.350239 0
151
+ O O117 1 0.15588035 0.30431947 0.80221084 1 -1.247403 0 -0.237434 -0.59775 0 2.350157 0
152
+ O O118 1 0.15589033 0.30431818 0.69779262 1 -1.247339 0 -0.237281 -0.597622 0 2.349845 0
153
+ O O119 1 0.84411430 0.69568135 0.30221028 1 -1.2475 0 -0.237342 -0.597674 0 2.350105 0
154
+ O O120 1 0.51283210 0.71528116 0.25000226 1 -1.412138 0 -0.447382 -0.992875 0 2.213313 0
155
+ O O121 1 0.48716804 0.28471880 0.75000064 1 -1.411984 0 -0.447392 -0.992826 0 2.213413 0
156
+ O O122 1 0.01282697 0.78472106 0.25000116 1 -1.412018 0 -0.447311 -0.992827 0 2.213155 0
157
+ O O123 1 0.98716117 0.21527890 0.75000061 1 -1.411919 0 -0.447392 -0.992755 0 2.213058 0
qmof_database/relaxed_structures/qmof-44435b0.cif ADDED
@@ -0,0 +1,103 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CuH5C6(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.06426700
5
+ _cell_length_b 8.91030604
6
+ _cell_length_c 10.99143578
7
+ _cell_angle_alpha 111.06761472
8
+ _cell_angle_beta 89.99993153
9
+ _cell_angle_gamma 89.99992828
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CuH5C6(NO2)2
12
+ _chemical_formula_sum 'Cu4 H20 C24 N8 O16'
13
+ _cell_volume 736.99849722
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_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 0.82422040 0.34576234 0.77724927 1 0.738196 0.801868 0.702575 2.242797 0.537
33
+ Cu Cu1 1 0.32422100 0.15423366 0.72274965 1 0.738212 0.801789 -0.702572 2.242847 -0.537
34
+ Cu Cu2 1 0.17578349 0.65423397 0.22274838 1 0.738217 0.80191 -0.702598 2.242805 -0.537
35
+ Cu Cu3 1 0.67578164 0.84575784 0.27724569 1 0.738185 0.801756 0.702581 2.242725 0.537
36
+ H H4 1 0.78760338 0.08874366 0.91977106 1 0.127839 0.108785 0.000774 1.015171 0.001
37
+ H H5 1 0.28760632 0.41125963 0.58023638 1 0.12781 0.108737 -0.000774 1.015053 -0.001
38
+ H H6 1 0.21239927 0.91126108 0.08023267 1 0.127804 0.108745 -0.000774 1.015064 -0.001
39
+ H H7 1 0.71238888 0.58872709 0.41976850 1 0.127804 0.108706 0.000774 1.01506 0.001
40
+ H H8 1 0.89849316 0.08828672 0.13231249 1 0.118112 0.140547 0.0003 1.020688 0.0
41
+ H H9 1 0.39848699 0.41171737 0.36769541 1 0.118108 0.140551 -0.0003 1.020726 0.0
42
+ H H10 1 0.10151073 0.91171803 0.86769397 1 0.118109 0.140559 -0.0003 1.020693 0.0
43
+ H H11 1 0.60148838 0.58827656 0.63230974 1 0.11805 0.140503 0.0003 1.020744 0.0
44
+ H H12 1 0.08708003 0.32122846 0.26347466 1 0.130525 0.100564 -0.000679 0.992254 -0.001
45
+ H H13 1 0.58707351 0.17878335 0.23652213 1 0.130464 0.100504 0.000679 0.992122 0.001
46
+ H H14 1 0.91293626 0.67877866 0.73651976 1 0.130493 0.100495 0.000679 0.992233 0.001
47
+ H H15 1 0.41290805 0.82122616 0.76347116 1 0.130524 0.100616 -0.000678 0.992278 -0.001
48
+ H H16 1 0.92304002 0.90467548 0.61770590 1 0.106861 0.022331 0.005817 0.996237 0.007
49
+ H H17 1 0.42304171 0.59532331 0.88228508 1 0.106883 0.022382 -0.005816 0.996246 -0.007
50
+ H H18 1 0.07696882 0.09532804 0.38229020 1 0.106855 0.022371 -0.005817 0.996161 -0.007
51
+ H H19 1 0.57695845 0.40467302 0.11771804 1 0.106868 0.02238 0.005818 0.996169 0.007
52
+ H H20 1 0.99568070 0.29815297 0.54082405 1 0.098906 0.002393 -0.000116 1.044642 0.0
53
+ H H21 1 0.49566105 0.20187160 0.95918754 1 0.098843 0.002359 0.000115 1.044813 0.0
54
+ H H22 1 0.00432070 0.70185657 0.45917743 1 0.098803 0.00228 0.000115 1.04462 0.0
55
+ H H23 1 0.50431679 0.79813554 0.04081598 1 0.098896 0.002461 -0.000115 1.044661 0.0
56
+ C C24 1 0.98743599 0.43152327 0.02037638 1 0.261905 0.290523 2.9e-05 4.026622 0.0
57
+ C C25 1 0.48744253 0.06848064 0.47962501 1 0.26183 0.290523 -2.9e-05 4.026733 0.0
58
+ C C26 1 0.01256790 0.56847906 0.97962483 1 0.261826 0.290578 -2.9e-05 4.026628 0.0
59
+ C C27 1 0.51257004 0.93152048 0.52037312 1 0.261864 0.290496 2.8e-05 4.026615 0.0
60
+ C C28 1 0.86388422 0.18759790 0.98254005 1 0.081762 0.151513 0.001902 3.839763 0.001
61
+ C C29 1 0.36389607 0.31240044 0.51746316 1 0.081781 0.151553 -0.001903 3.839597 -0.001
62
+ C C30 1 0.13610603 0.81239721 0.01745817 1 0.081746 0.151497 -0.001904 3.839783 -0.001
63
+ C C31 1 0.63610533 0.68759469 0.48254325 1 0.081805 0.151598 0.001904 3.839752 0.001
64
+ C C32 1 0.92829867 0.18728758 0.09990318 1 -0.057836 -0.140093 0.001068 3.842141 0.001
65
+ C C33 1 0.42829631 0.31272006 0.40010572 1 -0.057799 -0.140094 -0.001067 3.842128 -0.001
66
+ C C34 1 0.07170397 0.81271716 0.90010146 1 -0.057819 -0.140062 -0.001067 3.842303 -0.001
67
+ C C35 1 0.57168525 0.68728108 0.59989970 1 -0.057782 -0.139977 0.001068 3.842232 0.001
68
+ C C36 1 0.03029751 0.31475718 0.17216358 1 0.096783 0.196699 -0.001071 3.841957 0.0
69
+ C C37 1 0.53029829 0.18524514 0.32783961 1 0.096761 0.196685 0.001071 3.841873 0.0
70
+ C C38 1 0.96970762 0.68524394 0.82783456 1 0.096738 0.196667 0.001071 3.842054 0.0
71
+ C C39 1 0.46969196 0.81475358 0.67216147 1 0.096731 0.196495 -0.001071 3.842208 0.0
72
+ C C40 1 0.92814583 0.03793154 0.65231306 1 0.133332 0.492178 0.000128 4.221769 -0.003
73
+ C C41 1 0.42814459 0.46206787 0.84768585 1 0.133366 0.492219 -0.000129 4.221642 0.003
74
+ C C42 1 0.07185929 0.96206958 0.34768689 1 0.133372 0.492192 -0.000129 4.221768 0.003
75
+ C C43 1 0.57186798 0.53793087 0.15231978 1 0.133408 0.492215 0.000128 4.221659 -0.003
76
+ C C44 1 0.87661096 0.34972890 0.52338586 1 0.128939 0.469186 -0.001029 4.237467 -0.004
77
+ C C45 1 0.37660127 0.15027659 0.97660667 1 0.128947 0.46907 0.00103 4.237721 0.004
78
+ C C46 1 0.12340408 0.65026981 0.47661067 1 0.129066 0.46929 0.001028 4.237785 0.004
79
+ C C47 1 0.62338401 0.84972093 0.02339315 1 0.128981 0.46903 -0.001031 4.237167 -0.004
80
+ N N48 1 0.89523233 0.31103901 0.94269675 1 -0.323401 -0.273263 0.044608 3.541184 0.056
81
+ N N49 1 0.39524430 0.18895566 0.55730355 1 -0.323404 -0.273281 -0.044611 3.541323 -0.056
82
+ N N50 1 0.10476411 0.68895249 0.05729951 1 -0.323377 -0.273334 -0.044613 3.541469 -0.056
83
+ N N51 1 0.60476703 0.81103585 0.44269635 1 -0.323351 -0.273256 0.044611 3.541311 0.056
84
+ N N52 1 0.05831116 0.43815361 0.13224820 1 -0.318936 -0.288225 -0.038397 3.524308 -0.049
85
+ N N53 1 0.55831825 0.06185224 0.36774688 1 -0.318795 -0.288113 0.038399 3.524298 0.049
86
+ N N54 1 0.94169149 0.56185109 0.86774278 1 -0.318804 -0.288144 0.038396 3.524208 0.049
87
+ N N55 1 0.44168936 0.93815368 0.63225082 1 -0.318891 -0.288093 -0.038399 3.524338 -0.049
88
+ O O56 1 0.78862285 0.10844743 0.69192249 1 -0.32795 -0.497339 0.068206 2.341358 0.094
89
+ O O57 1 0.28862052 0.39154983 0.80807957 1 -0.327974 -0.497352 -0.068202 2.34131 -0.094
90
+ O O58 1 0.21138600 0.89155008 0.30807733 1 -0.327969 -0.49736 -0.068212 2.34131 -0.094
91
+ O O59 1 0.71138213 0.60844168 0.19192034 1 -0.327912 -0.497256 0.068193 2.341749 0.094
92
+ O O60 1 0.77302550 0.39058331 0.62034751 1 -0.339635 -0.511858 0.072251 2.388808 0.1
93
+ O O61 1 0.27303214 0.10940917 0.87965227 1 -0.339502 -0.511651 -0.072227 2.389215 -0.1
94
+ O O62 1 0.22696722 0.60941420 0.37965140 1 -0.339611 -0.511797 -0.072223 2.38919 -0.1
95
+ O O63 1 0.72696431 0.89057751 0.12034168 1 -0.339558 -0.511615 0.072225 2.389109 0.1
96
+ O O64 1 0.06262261 0.10704270 0.65068415 1 -0.336229 -0.56807 0.001109 2.405715 0.002
97
+ O O65 1 0.56262555 0.39295257 0.84931663 1 -0.336245 -0.568096 -0.001107 2.405525 -0.002
98
+ O O66 1 0.93738623 0.89296204 0.34931685 1 -0.33623 -0.568062 -0.001107 2.405715 -0.002
99
+ O O67 1 0.43738082 0.60705098 0.15069039 1 -0.336346 -0.568231 0.001111 2.405293 0.002
100
+ O O68 1 0.84844480 0.36509556 0.41721472 1 -0.319171 -0.497706 0.01433 2.185955 0.019
101
+ O O69 1 0.34843077 0.13491103 0.08279486 1 -0.319235 -0.497762 -0.014342 2.185613 -0.019
102
+ O O70 1 0.15155908 0.63491039 0.58278936 1 -0.319246 -0.497814 -0.01433 2.186014 -0.019
103
+ O O71 1 0.65155328 0.86508767 0.91719711 1 -0.319301 -0.497893 0.014346 2.185208 0.019
qmof_database/relaxed_structures/qmof-4815e94.cif ADDED
@@ -0,0 +1,127 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH4C6S3(NO2)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.73742847
5
+ _cell_length_b 8.18485994
6
+ _cell_length_c 25.89599751
7
+ _cell_angle_alpha 90.00019007
8
+ _cell_angle_beta 89.99971840
9
+ _cell_angle_gamma 90.00004931
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH4C6S3(NO2)2
12
+ _chemical_formula_sum 'Cd4 H16 C24 S12 N8 O16'
13
+ _cell_volume 1004.12218607
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Cd Cd0 1 0.82026549 0.84826672 0.06368483 1 0 1.246029 0 1.53602 0 0 1.059657 0 1.975318 0 0 1.121706 0 1.917754 0 0 0.795825 1.014967 0 2.014963 0
49
+ Cd Cd1 1 0.67973894 0.15173321 0.56368611 1 0 1.246024 0 1.536107 0 0 1.059613 0 1.975418 0 0 1.121666 0 1.917848 0 0 0.795801 1.014937 0 2.01504 0
50
+ Cd Cd2 1 0.17973115 0.34826604 0.43631464 1 0 1.245993 0 1.53604 0 0 1.05962 0 1.975344 0 0 1.121668 0 1.917776 0 0 0.795805 1.014934 0 2.014995 0
51
+ Cd Cd3 1 0.32026082 0.65173505 0.93631401 1 0 1.245999 0 1.536066 0 0 1.059605 0 1.975366 0 0 1.121655 0 1.9178 0 0 0.795807 1.014909 0 2.015013 0
52
+ H H4 1 0.02350245 0.65004258 0.17615729 1 0 0.143538 0 0.959141 0 0 0.149695 0 1.027483 0 0 0.152882 0 1.025711 0 0 0.100263 0.147488 0 1.028777 0
53
+ H H5 1 0.47649019 0.34996316 0.67616122 1 0 0.143389 0 0.959314 0 0 0.149545 0 1.027645 0 0 0.152727 0 1.025878 0 0 0.100232 0.147341 0 1.028942 0
54
+ H H6 1 0.97649177 0.15003989 0.32384197 1 0 0.14349 0 0.959256 0 0 0.149666 0 1.027557 0 0 0.152849 0 1.025787 0 0 0.10026 0.147458 0 1.028851 0
55
+ H H7 1 0.52350566 0.84996026 0.82383989 1 0 0.14343 0 0.959305 0 0 0.1496 0 1.027624 0 0 0.152787 0 1.025858 0 0 0.100255 0.147393 0 1.028921 0
56
+ H H8 1 0.19967168 0.82705371 0.20012124 1 0 0.135119 0 0.930761 0 0 0.144713 0 0.99646 0 0 0.146884 0 0.995588 0 0 0.102392 0.143199 0 0.997224 0
57
+ H H9 1 0.30032453 0.17295227 0.70012360 1 0 0.134973 0 0.930806 0 0 0.144602 0 0.996451 0 0 0.146771 0 0.995576 0 0 0.102367 0.143092 0 0.997217 0
58
+ H H10 1 0.80032915 0.32705314 0.29987975 1 0 0.135104 0 0.930752 0 0 0.144695 0 0.996442 0 0 0.146862 0 0.99557 0 0 0.102374 0.143182 0 0.997205 0
59
+ H H11 1 0.69967315 0.67294799 0.79987771 1 0 0.135019 0 0.930805 0 0 0.144654 0 0.996446 0 0 0.146827 0 0.995576 0 0 0.102369 0.143144 0 0.997214 0
60
+ H H12 1 0.22291290 0.82065909 0.45686360 1 0 0.149444 0 0.937884 0 0 0.157306 0 1.004702 0 0 0.161028 0 1.002597 0 0 0.107271 0.1547 0 1.006299 0
61
+ H H13 1 0.27708696 0.17934099 0.95686367 1 0 0.149451 0 0.937927 0 0 0.157309 0 1.004744 0 0 0.161032 0 1.002641 0 0 0.107277 0.1547 0 1.006337 0
62
+ H H14 1 0.77709003 0.32065586 0.04313622 1 0 0.149443 0 0.937937 0 0 0.157296 0 1.004776 0 0 0.161019 0 1.002672 0 0 0.107281 0.154691 0 1.006372 0
63
+ H H15 1 0.72290862 0.67934141 0.54313687 1 0 0.14945 0 0.937916 0 0 0.157323 0 1.004737 0 0 0.161045 0 1.002631 0 0 0.10728 0.154717 0 1.006331 0
64
+ H H16 1 0.15398600 0.96711581 0.40711433 1 0 0.136119 0 0.97091 0 0 0.142704 0 1.038238 0 0 0.145574 0 1.037373 0 0 0.099333 0.140732 0 1.038877 0
65
+ H H17 1 0.34601942 0.03288253 0.90711340 1 0 0.136124 0 0.970867 0 0 0.142696 0 1.03821 0 0 0.145567 0 1.037347 0 0 0.099328 0.14072 0 1.038854 0
66
+ H H18 1 0.84601717 0.46711313 0.09288527 1 0 0.136125 0 0.970928 0 0 0.142713 0 1.038257 0 0 0.145583 0 1.037393 0 0 0.099353 0.140743 0 1.038898 0
67
+ H H19 1 0.65397804 0.53288587 0.59288582 1 0 0.136118 0 0.970885 0 0 0.142692 0 1.038239 0 0 0.145563 0 1.037369 0 0 0.099324 0.14072 0 1.038882 0
68
+ C C20 1 0.39009861 0.73277935 0.13273810 1 0 0.723123 0 3.866008 0 0 0.670321 0 4.165013 0 0 0.705867 0 4.157212 0 0 0.203169 0.646153 0 4.16937 0
69
+ C C21 1 0.10990153 0.26722594 0.63274073 1 0 0.723008 0 3.866033 0 0 0.670169 0 4.165051 0 0 0.705712 0 4.157249 0 0 0.203053 0.646001 0 4.169411 0
70
+ C C22 1 0.60989574 0.23277572 0.36726085 1 0 0.722914 0 3.8661 0 0 0.670108 0 4.16509 0 0 0.705651 0 4.157295 0 0 0.203039 0.645943 0 4.169445 0
71
+ C C23 1 0.89010474 0.76722611 0.86726029 1 0 0.722884 0 3.866084 0 0 0.670029 0 4.165136 0 0 0.705582 0 4.157341 0 0 0.20297 0.645858 0 4.169494 0
72
+ C C24 1 0.23112559 0.70558057 0.18297797 1 0 -0.315747 0 3.612674 0 0 -0.343675 0 3.864167 0 0 -0.348425 0 3.868096 0 0 -0.157039 -0.340586 0 3.861496 0
73
+ C C25 1 0.26887531 0.29442279 0.68298087 1 0 -0.315402 0 3.61267 0 0 -0.343286 0 3.863972 0 0 -0.348033 0 3.867911 0 0 -0.156996 -0.340221 0 3.861332 0
74
+ C C26 1 0.76887083 0.20557894 0.31702096 1 0 -0.315653 0 3.612833 0 0 -0.343541 0 3.864202 0 0 -0.348283 0 3.868128 0 0 -0.15698 -0.340454 0 3.861529 0
75
+ C C27 1 0.73112890 0.79442115 0.81702018 1 0 -0.315522 0 3.612778 0 0 -0.343433 0 3.864137 0 0 -0.348222 0 3.868145 0 0 -0.157007 -0.340359 0 3.861487 0
76
+ C C28 1 0.27235750 0.60585306 0.28367107 1 0 0.056846 0 3.799094 0 0 0.053023 0 4.116922 0 0 0.063729 0 4.13035 0 0 0.10648 0.045757 0 4.107715 0
77
+ C C29 1 0.22764069 0.39414645 0.78367450 1 0 0.057088 0 3.798999 0 0 0.053289 0 4.116765 0 0 0.063994 0 4.130194 0 0 0.106512 0.04602 0 4.107564 0
78
+ C C30 1 0.72764299 0.10585160 0.21632737 1 0 0.056833 0 3.799297 0 0 0.053048 0 4.117067 0 0 0.063756 0 4.130493 0 0 0.106415 0.045781 0 4.107862 0
79
+ C C31 1 0.77235734 0.89414501 0.71632666 1 0 0.05695 0 3.799031 0 0 0.053164 0 4.116792 0 0 0.063878 0 4.130204 0 0 0.106496 0.045898 0 4.107584 0
80
+ C C32 1 0.01600013 0.67238356 0.36118513 1 0 0.085713 0 3.756006 0 0 0.077774 0 4.065697 0 0 0.087697 0 4.079747 0 0 0.117155 0.071009 0 4.056156 0
81
+ C C33 1 0.48400442 0.32761431 0.86118710 1 0 0.085695 0 3.755977 0 0 0.077726 0 4.065704 0 0 0.08765 0 4.079752 0 0 0.117179 0.070959 0 4.056171 0
82
+ C C34 1 0.98400679 0.17238264 0.13881415 1 0 0.085589 0 3.756047 0 0 0.077666 0 4.0657 0 0 0.08759 0 4.079749 0 0 0.117148 0.070898 0 4.056166 0
83
+ C C35 1 0.51599562 0.82761562 0.63881399 1 0 0.085668 0 3.755898 0 0 0.077706 0 4.065614 0 0 0.087631 0 4.079662 0 0 0.117164 0.070946 0 4.056068 0
84
+ C C36 1 0.05757669 0.89231931 0.43741322 1 0 -0.314228 0 3.59386 0 0 -0.344554 0 3.844455 0 0 -0.35076 0 3.848462 0 0 -0.154216 -0.34057 0 3.842048 0
85
+ C C37 1 0.44242159 0.10768179 0.93741229 1 0 -0.314222 0 3.593904 0 0 -0.344512 0 3.844448 0 0 -0.350702 0 3.848414 0 0 -0.154207 -0.340507 0 3.842016 0
86
+ C C38 1 0.94242425 0.39231636 0.06258668 1 0 -0.314184 0 3.593933 0 0 -0.344532 0 3.844543 0 0 -0.350723 0 3.848513 0 0 -0.154224 -0.340554 0 3.842144 0
87
+ C C39 1 0.55756966 0.60768233 0.56258701 1 0 -0.314167 0 3.59393 0 0 -0.344491 0 3.84447 0 0 -0.350699 0 3.848483 0 0 -0.154192 -0.340501 0 3.842056 0
88
+ C C40 1 0.92098978 0.99786581 0.47814235 1 0 0.723146 0 3.841941 0 0 0.67489 0 4.129852 0 0 0.710276 0 4.124205 0 0 0.205535 0.6508 0 4.132781 0
89
+ C C41 1 0.57900982 0.00213227 0.97814241 1 0 0.723092 0 3.841929 0 0 0.674806 0 4.129876 0 0 0.710191 0 4.124239 0 0 0.205469 0.650708 0 4.132802 0
90
+ C C42 1 0.07900921 0.49786326 0.02185689 1 0 0.723082 0 3.84214 0 0 0.674848 0 4.13 0 0 0.710232 0 4.124357 0 0 0.205506 0.650759 0 4.132924 0
91
+ C C43 1 0.42099392 0.50213111 0.52185795 1 0 0.723049 0 3.841968 0 0 0.674779 0 4.129904 0 0 0.710163 0 4.124259 0 0 0.205491 0.650686 0 4.132829 0
92
+ S S44 1 0.44736460 0.58225680 0.22540174 1 0 0.076016 0 2.550335 0 0 0.058896 0 2.922831 0 0 0.054098 0 2.92289 0 0 0.035652 0.062408 0 2.922825 0
93
+ S S45 1 0.05263094 0.41774578 0.72540574 1 0 0.075979 0 2.550188 0 0 0.05879 0 2.922706 0 0 0.053992 0 2.922757 0 0 0.035681 0.062308 0 2.922713 0
94
+ S S46 1 0.55263374 0.08225952 0.27459667 1 0 0.07601 0 2.550362 0 0 0.058854 0 2.92284 0 0 0.05405 0 2.922893 0 0 0.035648 0.062359 0 2.922833 0
95
+ S S47 1 0.94737135 0.91774258 0.77459622 1 0 0.076057 0 2.550179 0 0 0.058885 0 2.922692 0 0 0.054091 0 2.922751 0 0 0.035697 0.062398 0 2.922693 0
96
+ S S48 1 0.01771293 0.74998139 0.29877205 1 0 0.103437 0 2.608411 0 0 0.100433 0 2.956307 0 0 0.100829 0 2.95888 0 0 0.117323 0.099327 0 2.955051 0
97
+ S S49 1 0.48228696 0.25001828 0.79877316 1 0 0.103416 0 2.608312 0 0 0.100418 0 2.956207 0 0 0.100816 0 2.958778 0 0 0.117336 0.099314 0 2.954954 0
98
+ S S50 1 0.98228989 0.24997989 0.20122693 1 0 0.103486 0 2.60842 0 0 0.100461 0 2.956293 0 0 0.100856 0 2.958864 0 0 0.117335 0.09935 0 2.95504 0
99
+ S S51 1 0.51771084 0.75002267 0.70122668 1 0 0.103447 0 2.608439 0 0 0.100427 0 2.956343 0 0 0.100825 0 2.95891 0 0 0.117314 0.099317 0 2.955088 0
100
+ S S52 1 0.79987839 0.75036334 0.40976105 1 0 0.07655 0 2.356564 0 0 0.065461 0 2.704049 0 0 0.065894 0 2.701373 0 0 0.022841 0.065235 0 2.706122 0
101
+ S S53 1 0.70012939 0.24963527 0.90976203 1 0 0.076509 0 2.356642 0 0 0.065419 0 2.70412 0 0 0.065844 0 2.701441 0 0 0.022815 0.065191 0 2.706186 0
102
+ S S54 1 0.20012443 0.25036155 0.09023831 1 0 0.076568 0 2.356614 0 0 0.065475 0 2.704096 0 0 0.065904 0 2.701415 0 0 0.022833 0.065251 0 2.706171 0
103
+ S S55 1 0.29987052 0.74963475 0.59023781 1 0 0.076514 0 2.356568 0 0 0.065428 0 2.704054 0 0 0.065862 0 2.701376 0 0 0.022816 0.065195 0 2.706126 0
104
+ N N56 1 0.34021860 0.51111984 0.32330066 1 0 -0.193283 0 3.038306 0 0 -0.175376 0 3.324206 0 0 -0.185244 0 3.342538 0 0 -0.214253 -0.168547 0 3.311604 0
105
+ N N57 1 0.15978274 0.48887642 0.82330464 1 0 -0.193502 0 3.038524 0 0 -0.175619 0 3.324442 0 0 -0.185486 0 3.342772 0 0 -0.214309 -0.168788 0 3.311841 0
106
+ N N58 1 0.65978173 0.01112160 0.17669844 1 0 -0.193436 0 3.038533 0 0 -0.175568 0 3.324443 0 0 -0.185436 0 3.342775 0 0 -0.214309 -0.168734 0 3.311828 0
107
+ N N59 1 0.84022177 0.98887460 0.67669739 1 0 -0.19347 0 3.038404 0 0 -0.175594 0 3.324315 0 0 -0.185461 0 3.342643 0 0 -0.214303 -0.168764 0 3.311711 0
108
+ N N60 1 0.19417468 0.54933693 0.36657732 1 0 -0.22808 0 3.220996 0 0 -0.173287 0 3.502789 0 0 -0.186769 0 3.520289 0 0 -0.209251 -0.163971 0 3.490735 0
109
+ N N61 1 0.30583605 0.45065855 0.86658035 1 0 -0.228022 0 3.221021 0 0 -0.173204 0 3.5028 0 0 -0.186688 0 3.520298 0 0 -0.209275 -0.163884 0 3.490741 0
110
+ N N62 1 0.80582571 0.04933709 0.13342144 1 0 -0.227918 0 3.220793 0 0 -0.173093 0 3.502516 0 0 -0.186576 0 3.520014 0 0 -0.209208 -0.163774 0 3.490457 0
111
+ N N63 1 0.69417684 0.95066111 0.63342009 1 0 -0.227982 0 3.220776 0 0 -0.173158 0 3.502539 0 0 -0.186641 0 3.520036 0 0 -0.209267 -0.163844 0 3.49048 0
112
+ O O64 1 0.63868285 0.67486636 0.12883736 1 0 -0.644828 0 2.021093 0 0 -0.570504 0 2.264646 0 0 -0.600766 0 2.254892 0 0 -0.31725 -0.54924 0 2.270549 0
113
+ O O65 1 0.86131561 0.32513545 0.62883944 1 0 -0.644819 0 2.021109 0 0 -0.570444 0 2.26461 0 0 -0.600704 0 2.254849 0 0 -0.317182 -0.549164 0 2.2705 0
114
+ O O66 1 0.36131141 0.17486388 0.37116154 1 0 -0.644696 0 2.020989 0 0 -0.570411 0 2.264602 0 0 -0.600652 0 2.254803 0 0 -0.317194 -0.549142 0 2.2705 0
115
+ O O67 1 0.13868442 0.82513776 0.87116010 1 0 -0.644713 0 2.021045 0 0 -0.570365 0 2.264636 0 0 -0.600598 0 2.254806 0 0 -0.317151 -0.549078 0 2.270522 0
116
+ O O68 1 0.27633701 0.81849716 0.09779033 1 0 -0.664738 0 2.049437 0 0 -0.599901 0 2.318398 0 0 -0.632034 0 2.308369 0 0 -0.325781 -0.577136 0 2.324405 0
117
+ O O69 1 0.22367252 0.18150776 0.59779354 1 0 -0.664706 0 2.049515 0 0 -0.599846 0 2.318449 0 0 -0.631979 0 2.308424 0 0 -0.325705 -0.577082 0 2.324454 0
118
+ O O70 1 0.72365748 0.31849150 0.40220911 1 0 -0.664667 0 2.049573 0 0 -0.599819 0 2.318507 0 0 -0.631957 0 2.308487 0 0 -0.325711 -0.577052 0 2.324515 0
119
+ O O71 1 0.77633784 0.68151435 0.90220778 1 0 -0.664654 0 2.049594 0 0 -0.599794 0 2.318542 0 0 -0.631929 0 2.308515 0 0 -0.325686 -0.577025 0 2.324546 0
120
+ O O72 1 0.71070021 0.94294376 0.50325942 1 0 -0.628207 0 1.960474 0 0 -0.558532 0 2.201109 0 0 -0.590106 0 2.19298 0 0 -0.311445 -0.536337 0 2.205839 0
121
+ O O73 1 0.78929952 0.05705432 0.00325964 1 0 -0.628208 0 1.960492 0 0 -0.558492 0 2.201097 0 0 -0.59007 0 2.192972 0 0 -0.311415 -0.536299 0 2.205835 0
122
+ O O74 1 0.28929790 0.44294497 0.99674063 1 0 -0.62818 0 1.960486 0 0 -0.558501 0 2.201088 0 0 -0.590078 0 2.192962 0 0 -0.311437 -0.536311 0 2.205827 0
123
+ O O75 1 0.21069878 0.55705062 0.49674067 1 0 -0.628193 0 1.960438 0 0 -0.558485 0 2.201047 0 0 -0.590058 0 2.192919 0 0 -0.311431 -0.536293 0 2.205791 0
124
+ O O76 1 0.03018713 0.13651921 0.48839986 1 0 -0.665939 0 2.05689 0 0 -0.589042 0 2.318357 0 0 -0.622368 0 2.306188 0 0 -0.323983 -0.565392 0 2.325727 0
125
+ O O77 1 0.46981188 0.86347996 0.98839894 1 0 -0.66588 0 2.056877 0 0 -0.588956 0 2.31833 0 0 -0.622282 0 2.306163 0 0 -0.323927 -0.565305 0 2.325698 0
126
+ O O78 1 0.96981129 0.63651576 0.01160015 1 0 -0.665926 0 2.056987 0 0 -0.589038 0 2.318458 0 0 -0.622364 0 2.306289 0 0 -0.323988 -0.565386 0 2.325823 0
127
+ O O79 1 0.53019243 0.36348241 0.51160064 1 0 -0.665877 0 2.056907 0 0 -0.588944 0 2.318317 0 0 -0.622265 0 2.306147 0 0 -0.323945 -0.565295 0 2.325687 0
qmof_database/relaxed_structures/qmof-4a0f1fc.cif ADDED
@@ -0,0 +1,124 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Zn3H28C30(NO7)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.08259477
5
+ _cell_length_b 9.87603294
6
+ _cell_length_c 11.46162376
7
+ _cell_angle_alpha 106.80855556
8
+ _cell_angle_beta 90.63219950
9
+ _cell_angle_gamma 113.91666075
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Zn3H28C30(NO7)2
12
+ _chemical_formula_sum 'Zn3 H28 C30 N2 O14'
13
+ _cell_volume 791.97487911
14
+ _cell_formula_units_Z 1
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Zn Zn0 1 0.49999812 0.49999969 0.99999947 1 0 1.198502 0 1.704937 0 0 1.045104 0 2.146124 0 0 1.092858 0 2.085078 0 0 0.676271 1.011443 0 2.187828 0
49
+ Zn Zn1 1 0.13754481 0.58986905 0.12564905 1 0 1.112907 0 1.758632 0 0 0.941748 0 2.202876 0 0 0.993804 0 2.142912 0 0 0.662102 0.905069 0 2.243892 0
50
+ Zn Zn2 1 0.86245542 0.41013227 0.87435166 1 0 1.112903 0 1.758662 0 0 0.941738 0 2.202915 0 0 0.993796 0 2.142952 0 0 0.662092 0.905059 0 2.243929 0
51
+ H H3 1 0.65324790 0.43318657 0.31919755 1 0 0.104191 0 0.96049 0 0 0.109794 0 1.028411 0 0 0.113087 0 1.026975 0 0 0.102458 0.10756 0 1.02934 0
52
+ H H4 1 0.34675306 0.56681125 0.68080141 1 0 0.10419 0 0.960493 0 0 0.109774 0 1.028427 0 0 0.113061 0 1.026989 0 0 0.102458 0.107539 0 1.029355 0
53
+ H H5 1 0.25204949 0.58279354 0.47717092 1 0 0.107257 0 0.935418 0 0 0.117859 0 0.990389 0 0 0.122137 0 0.987522 0 0 0.105657 0.11479 0 0.992534 0
54
+ H H6 1 0.74795148 0.41720429 0.52282803 1 0 0.107297 0 0.935455 0 0 0.117894 0 0.990417 0 0 0.122175 0 0.987546 0 0 0.105678 0.114825 0 0.992562 0
55
+ H H7 1 0.30549091 0.10161838 0.43162814 1 0 0.099899 0 0.947829 0 0 0.108745 0 1.009508 0 0 0.111963 0 1.008167 0 0 0.10417 0.106438 0 1.010471 0
56
+ H H8 1 0.69450801 0.89838527 0.56837402 1 0 0.099903 0 0.947767 0 0 0.108741 0 1.00946 0 0 0.11196 0 1.008117 0 0 0.104144 0.10643 0 1.010426 0
57
+ H H9 1 0.77405797 0.72707304 0.39274363 1 0 0.099065 0 0.994585 0 0 0.105755 0 1.061425 0 0 0.108383 0 1.061088 0 0 0.100965 0.10375 0 1.0619 0
58
+ H H10 1 0.22594335 0.27293296 0.60725740 1 0 0.099109 0 0.994619 0 0 0.105797 0 1.061453 0 0 0.10842 0 1.061119 0 0 0.100973 0.103792 0 1.061924 0
59
+ H H11 1 0.63203494 0.81078271 0.93261707 1 0 0.130127 0 0.945943 0 0 0.142078 0 1.002355 0 0 0.145387 0 1.00171 0 0 0.111622 0.139629 0 1.003211 0
60
+ H H12 1 0.36796354 0.18921510 0.06738275 1 0 0.130134 0 0.946002 0 0 0.142078 0 1.002409 0 0 0.145389 0 1.001763 0 0 0.111636 0.139629 0 1.003265 0
61
+ H H13 1 0.59919940 0.96414982 0.79939982 1 0 0.111075 0 0.976877 0 0 0.119194 0 1.040493 0 0 0.12276 0 1.036886 0 0 0.1233 0.116555 0 1.043009 0
62
+ H H14 1 0.40080091 0.03584917 0.20060030 1 0 0.111072 0 0.976878 0 0 0.119207 0 1.040483 0 0 0.122774 0 1.03687 0 0 0.123313 0.116566 0 1.043002 0
63
+ H H15 1 0.02303346 0.96011847 0.85514056 1 0 0.122606 0 0.93622 0 0 0.14562 0 0.992734 0 0 0.147489 0 0.991912 0 0 0.099524 0.143924 0 0.993853 0
64
+ H H16 1 0.97696503 0.03987935 0.14485838 1 0 0.122595 0 0.936242 0 0 0.145618 0 0.992748 0 0 0.147485 0 0.991928 0 0 0.099513 0.143922 0 0.993866 0
65
+ H H17 1 0.89097354 0.77454684 0.87360120 1 0 0.126449 0 0.965254 0 0 0.147308 0 1.023007 0 0 0.149251 0 1.022287 0 0 0.100338 0.145819 0 1.023668 0
66
+ H H18 1 0.10902677 0.22545215 0.12639892 1 0 0.12644 0 0.965277 0 0 0.147279 0 1.023059 0 0 0.149218 0 1.022341 0 0 0.100324 0.14579 0 1.023718 0
67
+ H H19 1 0.94777343 0.78620948 0.72721418 1 0 0.123801 0 0.934138 0 0 0.144294 0 0.994706 0 0 0.145545 0 0.995321 0 0 0.100783 0.14351 0 0.994096 0
68
+ H H20 1 0.05222506 0.21378834 0.27278476 1 0 0.123813 0 0.934132 0 0 0.144298 0 0.994708 0 0 0.14555 0 0.995322 0 0 0.100781 0.143512 0 0.994102 0
69
+ H H21 1 0.45008008 0.04156456 0.70511438 1 0 0.134671 0 0.947773 0 0 0.153213 0 1.006527 0 0 0.155735 0 1.004477 0 0 0.115992 0.151192 0 1.008293 0
70
+ H H22 1 0.54992082 0.95843561 0.29488517 1 0 0.134684 0 0.947778 0 0 0.15322 0 1.006541 0 0 0.155741 0 1.00449 0 0 0.115989 0.151199 0 1.008306 0
71
+ H H23 1 0.28108531 0.08609153 0.78536521 1 0 0.120138 0 0.949527 0 0 0.13795 0 1.013363 0 0 0.139316 0 1.013067 0 0 0.107324 0.137135 0 1.013474 0
72
+ H H24 1 0.71891624 0.91390746 0.21463492 1 0 0.120142 0 0.949515 0 0 0.137953 0 1.013357 0 0 0.139317 0 1.013061 0 0 0.107329 0.137138 0 1.013467 0
73
+ H H25 1 0.21185589 0.91649955 0.65146790 1 0 0.102956 0 0.941669 0 0 0.121397 0 1.004533 0 0 0.121635 0 1.005989 0 0 0.105267 0.120925 0 1.003821 0
74
+ H H26 1 0.78814500 0.08350061 0.34853165 1 0 0.102926 0 0.941691 0 0 0.121387 0 1.004535 0 0 0.121624 0 1.00599 0 0 0.105262 0.120916 0 1.003822 0
75
+ H H27 1 0.14025591 0.30864990 0.97141132 1 0 0.411318 0 0.898219 0 0 0.378341 0 0.970236 0 0 0.389243 0 0.954415 0 0 0.287269 0.37049 0 0.981669 0
76
+ H H28 1 0.85974127 0.69135025 0.02858820 1 0 0.411306 0 0.898269 0 0 0.378319 0 0.970262 0 0 0.389221 0 0.954442 0 0 0.287265 0.370471 0 0.98169 0
77
+ H H29 1 0.20569712 0.32101597 0.84867314 1 0 0.422308 0 0.862883 0 0 0.393477 0 0.937733 0 0 0.40348 0 0.923978 0 0 0.296898 0.386401 0 0.945411 0
78
+ H H30 1 0.79430130 0.67898418 0.15132639 1 0 0.422348 0 0.862834 0 0 0.393515 0 0.937682 0 0 0.403519 0 0.923922 0 0 0.296911 0.38644 0 0.945359 0
79
+ C C31 1 0.38923595 0.51746845 0.26515312 1 0 0.66691 0 3.885422 0 0 0.614817 0 4.177871 0 0 0.65011 0 4.169617 0 0 0.218445 0.590666 0 4.183033 0
80
+ C C32 1 0.61076436 0.48253053 0.73484787 1 0 0.666983 0 3.885367 0 0 0.614869 0 4.177858 0 0 0.650162 0 4.169608 0 0 0.218449 0.590712 0 4.183019 0
81
+ C C33 1 0.44610783 0.50750480 0.38644255 1 0 -0.064288 0 3.7478 0 0 -0.041561 0 3.979926 0 0 -0.048539 0 4.002613 0 0 -0.015906 -0.036611 0 3.964269 0
82
+ C C34 1 0.55389496 0.49249420 0.61355672 1 0 -0.064383 0 3.747888 0 0 -0.041687 0 3.980059 0 0 -0.048669 0 4.002748 0 0 -0.015971 -0.036719 0 3.964377 0
83
+ C C35 1 0.58587776 0.46054803 0.39862229 1 0 -0.078088 0 3.744211 0 0 -0.100565 0 3.996085 0 0 -0.10138 0 4.016157 0 0 -0.085881 -0.099667 0 3.981993 0
84
+ C C36 1 0.41412503 0.53945096 0.60137785 1 0 -0.078051 0 3.744211 0 0 -0.100498 0 3.996132 0 0 -0.1013 0 4.016194 0 0 -0.08586 -0.099603 0 3.982031 0
85
+ C C37 1 0.36060964 0.54691004 0.48846330 1 0 -0.074068 0 3.731259 0 0 -0.096423 0 3.977219 0 0 -0.097574 0 3.996851 0 0 -0.083627 -0.095647 0 3.963732 0
86
+ C C38 1 0.63939191 0.45308896 0.51153595 1 0 -0.074078 0 3.731309 0 0 -0.096401 0 3.97725 0 0 -0.097553 0 3.996884 0 0 -0.083615 -0.09563 0 3.963757 0
87
+ C C39 1 0.08931589 0.80040293 0.29690843 1 0 0.627168 0 3.915138 0 0 0.5785 0 4.202402 0 0 0.612521 0 4.195357 0 0 0.199452 0.555441 0 4.206513 0
88
+ C C40 1 0.91068608 0.19960191 0.70309231 1 0 0.627285 0 3.91492 0 0 0.57862 0 4.202178 0 0 0.612643 0 4.195129 0 0 0.199457 0.555562 0 4.206293 0
89
+ C C41 1 0.04356649 0.90394312 0.40159756 1 0 -0.060697 0 3.771047 0 0 -0.038522 0 4.002601 0 0 -0.045193 0 4.024784 0 0 -0.016562 -0.034097 0 3.987538 0
90
+ C C42 1 0.95643301 0.09606174 0.59839968 1 0 -0.060742 0 3.771039 0 0 -0.038563 0 4.002581 0 0 -0.045235 0 4.024764 0 0 -0.016539 -0.03414 0 3.987519 0
91
+ C C43 1 0.17195995 0.05807380 0.46183205 1 0 -0.0746 0 3.740886 0 0 -0.094953 0 3.986613 0 0 -0.096001 0 4.006952 0 0 -0.082152 -0.094053 0 3.972718 0
92
+ C C44 1 0.82804021 0.94192988 0.53816751 1 0 -0.074599 0 3.740823 0 0 -0.094947 0 3.986541 0 0 -0.095996 0 4.006883 0 0 -0.082143 -0.094043 0 3.972645 0
93
+ C C45 1 0.87179341 0.84683973 0.44034299 1 0 -0.078013 0 3.738255 0 0 -0.099971 0 3.984946 0 0 -0.100993 0 4.006037 0 0 -0.084908 -0.099202 0 3.970708 0
94
+ C C46 1 0.12820980 0.15316512 0.55965602 1 0 -0.078045 0 3.738333 0 0 -0.100005 0 3.985038 0 0 -0.101023 0 4.006125 0 0 -0.084925 -0.099234 0 3.970803 0
95
+ C C47 1 0.17706516 0.72981741 0.92844511 1 0 0.13499 0 3.847175 0 0 0.115662 0 4.11214 0 0 0.117424 0 4.132734 0 0 0.062722 0.113801 0 4.0983 0
96
+ C C48 1 0.82293391 0.27018158 0.07155413 1 0 0.135034 0 3.847173 0 0 0.115684 0 4.112123 0 0 0.117447 0 4.132716 0 0 0.062733 0.113824 0 4.098283 0
97
+ C C49 1 0.34744165 0.72472854 0.95723492 1 0 0.325219 0 3.858072 0 0 0.299847 0 4.129359 0 0 0.319075 0 4.140308 0 0 0.090978 0.287432 0 4.121441 0
98
+ C C50 1 0.65255742 0.27527045 0.04276432 1 0 0.325222 0 3.858052 0 0 0.299852 0 4.129334 0 0 0.319077 0 4.140287 0 0 0.090966 0.287437 0 4.121416 0
99
+ C C51 1 0.50109004 0.81120063 0.91098830 1 0 -0.226399 0 3.771425 0 0 -0.254032 0 4.051741 0 0 -0.264635 0 4.07024 0 0 -0.107249 -0.247883 0 4.039649 0
100
+ C C52 1 0.49890969 0.18879720 0.08900978 1 0 -0.226391 0 3.77154 0 0 -0.254014 0 4.051857 0 0 -0.264615 0 4.070357 0 0 -0.10723 -0.247864 0 4.039765 0
101
+ C C53 1 0.48510338 0.89524421 0.83809000 1 0 0.061774 0 3.688668 0 0 0.008453 0 3.963092 0 0 0.019482 0 3.976175 0 0 0.034402 0.001726 0 3.953692 0
102
+ C C54 1 0.51489511 0.10475361 0.16190807 1 0 0.061753 0 3.688725 0 0 0.008406 0 3.963152 0 0 0.019434 0 3.976238 0 0 0.034344 0.00168 0 3.953753 0
103
+ C C55 1 0.16849108 0.81992931 0.85640740 1 0 0.152171 0 3.635152 0 0 0.144405 0 3.889582 0 0 0.15164 0 3.909945 0 0 0.103836 0.13995 0 3.875599 0
104
+ C C56 1 0.83150915 0.18007201 0.14359418 1 0 0.152101 0 3.635194 0 0 0.144355 0 3.889603 0 0 0.15159 0 3.909963 0 0 0.103793 0.1399 0 3.87562 0
105
+ C C57 1 0.99870142 0.83642189 0.82659010 1 0 -0.343735 0 3.708723 0 0 -0.424444 0 3.944374 0 0 -0.426899 0 3.951198 0 0 -0.234602 -0.422305 0 3.93961 0
106
+ C C58 1 0.00129766 0.16357710 0.17340914 1 0 -0.343712 0 3.708758 0 0 -0.424422 0 3.944416 0 0 -0.426874 0 3.951236 0 0 -0.234574 -0.42228 0 3.939653 0
107
+ C C59 1 0.31543590 0.99129394 0.73307296 1 0 -0.185922 0 3.588647 0 0 -0.28501 0 3.831154 0 0 -0.283083 0 3.839859 0 0 -0.132408 -0.286328 0 3.82551 0
108
+ C C60 1 0.68456441 0.00870505 0.26692629 1 0 -0.185943 0 3.588675 0 0 -0.285051 0 3.831182 0 0 -0.283123 0 3.839888 0 0 -0.132416 -0.286368 0 3.825538 0
109
+ N N61 1 0.32335660 0.89878762 0.81129956 1 0 -0.027205 0 3.550387 0 0 0.070069 0 3.761719 0 0 0.055367 0 3.789169 0 0 -0.229892 0.079364 0 3.743052 0
110
+ N N62 1 0.67664247 0.10121136 0.18870055 1 0 -0.02714 0 3.550358 0 0 0.07014 0 3.761667 0 0 0.055438 0 3.789119 0 0 -0.229844 0.079435 0 3.743001 0
111
+ O O63 1 0.48663455 0.50012779 0.18067716 1 0 -0.653125 0 2.089365 0 0 -0.583 0 2.354102 0 0 -0.610953 0 2.341398 0 0 -0.313691 -0.563304 0 2.362505 0
112
+ O O64 1 0.51336394 0.49987003 0.81932178 1 0 -0.653096 0 2.089372 0 0 -0.582962 0 2.354122 0 0 -0.610913 0 2.341416 0 0 -0.313664 -0.563267 0 2.362526 0
113
+ O O65 1 0.24639106 0.54103560 0.25777136 1 0 -0.633231 0 2.09007 0 0 -0.566286 0 2.354994 0 0 -0.594956 0 2.341383 0 0 -0.316602 -0.546417 0 2.363826 0
114
+ O O66 1 0.75360983 0.45896456 0.74222819 1 0 -0.633259 0 2.090009 0 0 -0.5663 0 2.35494 0 0 -0.594972 0 2.341329 0 0 -0.316592 -0.546434 0 2.363774 0
115
+ O O67 1 0.24508907 0.84987684 0.26292551 1 0 -0.619305 0 1.982982 0 0 -0.564837 0 2.215486 0 0 -0.590755 0 2.20588 0 0 -0.310269 -0.54669 0 2.221524 0
116
+ O O68 1 0.75491415 0.15012798 0.73707872 1 0 -0.619362 0 1.982962 0 0 -0.564905 0 2.215478 0 0 -0.590824 0 2.205866 0 0 -0.310285 -0.54676 0 2.221517 0
117
+ O O69 1 0.96575442 0.65993300 0.24226592 1 0 -0.644117 0 2.001875 0 0 -0.572273 0 2.242879 0 0 -0.600229 0 2.230149 0 0 -0.320047 -0.552807 0 2.250905 0
118
+ O O70 1 0.03424756 0.34007183 0.75773482 1 0 -0.644164 0 2.001804 0 0 -0.572309 0 2.2428 0 0 -0.600258 0 2.230055 0 0 -0.320039 -0.552836 0 2.250806 0
119
+ O O71 1 0.35245874 0.64125568 0.02676793 1 0 -0.631696 0 2.189347 0 0 -0.54515 0 2.469221 0 0 -0.574778 0 2.455063 0 0 -0.323206 -0.524455 0 2.477983 0
120
+ O O72 1 0.64754091 0.35874447 0.97323248 1 0 -0.631717 0 2.189355 0 0 -0.545185 0 2.469231 0 0 -0.574817 0 2.455082 0 0 -0.323212 -0.524487 0 2.477989 0
121
+ O O73 1 0.03244114 0.64713314 0.97476594 1 0 -0.67482 0 2.233815 0 0 -0.58014 0 2.494534 0 0 -0.609591 0 2.4873 0 0 -0.339804 -0.559074 0 2.498843 0
122
+ O O74 1 0.96755852 0.35286702 0.02523447 1 0 -0.674886 0 2.2339 0 0 -0.580138 0 2.494528 0 0 -0.609585 0 2.487294 0 0 -0.339799 -0.55907 0 2.498839 0
123
+ O O75 1 0.24075045 0.30125939 0.92330974 1 0 -0.826904 0 1.903856 0 0 -0.773895 0 2.121541 0 0 -0.795701 0 2.088956 0 0 -0.574825 -0.75874 0 2.142456 0
124
+ O O76 1 0.75924796 0.69874077 0.07668979 1 0 -0.82696 0 1.903896 0 0 -0.773923 0 2.121596 0 0 -0.795719 0 2.088982 0 0 -0.574843 -0.75877 0 2.142511 0
qmof_database/relaxed_structures/qmof-4a746e9.cif ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_KH3C3(N2O3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.81814324
5
+ _cell_length_b 8.65834104
6
+ _cell_length_c 11.64496469
7
+ _cell_angle_alpha 81.07702204
8
+ _cell_angle_beta 77.93767967
9
+ _cell_angle_gamma 82.12261559
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural KH3C3(N2O3)2
12
+ _chemical_formula_sum 'K4 H12 C12 N16 O24'
13
+ _cell_volume 757.05879170
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ K K0 1 0.44477539 0.64152841 0.32208449 1 0 0.937137 0 0.444033 0 0 0.884708 0 0.635537 0 0 0.900324 0 0.611224 0 0 0.810684 0.873092 0 0.652959 0
49
+ K K1 1 0.55521848 0.35847462 0.67791554 1 0 0.937138 0 0.444011 0 0 0.884703 0 0.63554 0 0 0.900332 0 0.611205 0 0 0.810669 0.873078 0 0.652961 0
50
+ K K2 1 0.05543247 0.35888469 0.17754652 1 0 0.937205 0 0.443997 0 0 0.88463 0 0.635599 0 0 0.900373 0 0.611062 0 0 0.810577 0.873024 0 0.653009 0
51
+ K K3 1 0.94456679 0.64110662 0.82245676 1 0 0.937195 0 0.444009 0 0 0.884607 0 0.635626 0 0 0.90034 0 0.611104 0 0 0.810562 0.873006 0 0.653037 0
52
+ H H4 1 0.74110634 0.95862208 0.57685686 1 0 0.330377 0 0.888541 0 0 0.303685 0 0.962852 0 0 0.31271 0 0.954886 0 0 0.324803 0.297257 0 0.968645 0
53
+ H H5 1 0.25889409 0.04138099 0.42314146 1 0 0.330362 0 0.888632 0 0 0.303704 0 0.962919 0 0 0.312723 0 0.954955 0 0 0.324816 0.29727 0 0.968724 0
54
+ H H6 1 0.23285336 0.88035657 0.71032888 1 0 0.35329 0 0.914674 0 0 0.330959 0 0.982792 0 0 0.340156 0 0.974736 0 0 0.303424 0.324462 0 0.988488 0
55
+ H H7 1 0.76714455 0.11964532 0.28967248 1 0 0.353289 0 0.91463 0 0 0.330947 0 0.982751 0 0 0.340148 0 0.974692 0 0 0.303427 0.324448 0 0.988439 0
56
+ H H8 1 0.37971071 0.74147464 0.62615719 1 0 0.350302 0 0.903729 0 0 0.33103 0 0.965502 0 0 0.340194 0 0.957129 0 0 0.317932 0.324555 0 0.971451 0
57
+ H H9 1 0.62028710 0.25852842 0.37384146 1 0 0.350249 0 0.903712 0 0 0.330964 0 0.965502 0 0 0.340128 0 0.957126 0 0 0.317885 0.324487 0 0.97145 0
58
+ H H10 1 0.75863720 0.04183682 0.92273894 1 0 0.330903 0 0.888427 0 0 0.30362 0 0.963386 0 0 0.312724 0 0.955364 0 0 0.324703 0.297151 0 0.969236 0
59
+ H H11 1 0.24136503 0.95816272 0.07725783 1 0 0.330903 0 0.888342 0 0 0.303711 0 0.963231 0 0 0.312818 0 0.955196 0 0 0.324736 0.297238 0 0.969084 0
60
+ H H12 1 0.26754075 0.11886777 0.79021239 1 0 0.353061 0 0.914729 0 0 0.330559 0 0.983074 0 0 0.339733 0 0.975036 0 0 0.303092 0.324071 0 0.988748 0
61
+ H H13 1 0.73246338 0.88112708 0.20978555 1 0 0.353057 0 0.914764 0 0 0.330558 0 0.983102 0 0 0.339734 0 0.97506 0 0 0.303087 0.32407 0 0.988775 0
62
+ H H14 1 0.12088276 0.25786037 0.87432281 1 0 0.352041 0 0.901825 0 0 0.332529 0 0.963939 0 0 0.341707 0 0.95549 0 0 0.318678 0.326053 0 0.96991 0
63
+ H H15 1 0.87911750 0.74213330 0.12568006 1 0 0.352063 0 0.901777 0 0 0.33257 0 0.963853 0 0 0.341746 0 0.95541 0 0 0.318685 0.326095 0 0.969827 0
64
+ C C16 1 0.87741438 0.72264289 0.46220310 1 0 -0.129959 0 3.447974 0 0 -0.174226 0 3.726225 0 0 -0.189417 0 3.739178 0 0 0.155612 -0.164845 0 3.718094 0
65
+ C C17 1 0.12258244 0.27735780 0.53779596 1 0 -0.129841 0 3.448074 0 0 -0.174072 0 3.726277 0 0 -0.18926 0 3.739237 0 0 0.155625 -0.164698 0 3.71815 0
66
+ C C18 1 0.69602320 0.74635982 0.53044402 1 0 0.584499 0 3.829003 0 0 0.531608 0 4.128192 0 0 0.565546 0 4.124739 0 0 0.253368 0.508824 0 4.130015 0
67
+ C C19 1 0.30397432 0.25364559 0.46955440 1 0 0.584338 0 3.829173 0 0 0.531438 0 4.128433 0 0 0.565363 0 4.124984 0 0 0.253277 0.508648 0 4.130269 0
68
+ C C20 1 0.48360850 0.93507752 0.64619654 1 0 0.818722 0 3.837657 0 0 0.749145 0 4.144116 0 0 0.78456 0 4.138638 0 0 0.337065 0.725148 0 4.147133 0
69
+ C C21 1 0.51639139 0.06492910 0.35380486 1 0 0.818771 0 3.837439 0 0 0.749225 0 4.14389 0 0 0.784628 0 4.138416 0 0 0.337114 0.725219 0 4.146915 0
70
+ C C22 1 0.62303394 0.27753850 0.03789291 1 0 -0.121618 0 3.45291 0 0 -0.174097 0 3.726032 0 0 -0.189088 0 3.738724 0 0 0.155845 -0.16477 0 3.717956 0
71
+ C C23 1 0.37697378 0.72245760 0.96211214 1 0 -0.121749 0 3.452977 0 0 -0.173965 0 3.726102 0 0 -0.188955 0 3.738796 0 0 0.155917 -0.164641 0 3.718018 0
72
+ C C24 1 0.80435869 0.25354718 0.96967498 1 0 0.58234 0 3.830671 0 0 0.530535 0 4.128689 0 0 0.564383 0 4.125348 0 0 0.252846 0.507804 0 4.130467 0
73
+ C C25 1 0.19565279 0.74645012 0.03032944 1 0 0.582538 0 3.830607 0 0 0.530601 0 4.128765 0 0 0.564451 0 4.125423 0 0 0.252936 0.50787 0 4.130551 0
74
+ C C26 1 0.01653073 0.06465515 0.85395353 1 0 0.818639 0 3.838677 0 0 0.74925 0 4.144578 0 0 0.784674 0 4.139129 0 0 0.337263 0.725266 0 4.147585 0
75
+ C C27 1 0.98347520 0.93534561 0.14604606 1 0 0.818857 0 3.838435 0 0 0.749367 0 4.144476 0 0 0.78479 0 4.139029 0 0 0.337305 0.725375 0 4.147489 0
76
+ N N28 1 0.92324227 0.61049927 0.38318019 1 0 0.491125 0 4.017027 0 0 0.546498 0 4.278981 0 0 0.569956 0 4.289795 0 0 0.010821 0.530896 0 4.271591 0
77
+ N N29 1 0.07675456 0.38950142 0.61681802 1 0 0.491072 0 4.017111 0 0 0.546439 0 4.279066 0 0 0.569894 0 4.289883 0 0 0.010839 0.53084 0 4.271674 0
78
+ N N30 1 0.01418089 0.79891675 0.48314702 1 0 0.512358 0 3.961921 0 0 0.538458 0 4.267536 0 0 0.562428 0 4.275385 0 0 0.024873 0.52252 0 4.262176 0
79
+ N N31 1 0.98581595 0.20108394 0.51685119 1 0 0.51227 0 3.962019 0 0 0.538388 0 4.267606 0 0 0.562354 0 4.275458 0 0 0.024903 0.522454 0 4.26224 0
80
+ N N32 1 0.64922174 0.88320293 0.58138520 1 0 -0.543974 0 3.243434 0 0 -0.482637 0 3.486938 0 0 -0.508532 0 3.487409 0 0 -0.393669 -0.465028 0 3.486231 0
81
+ N N33 1 0.35077405 0.11679540 0.41861513 1 0 -0.543828 0 3.243278 0 0 -0.482618 0 3.486903 0 0 -0.508479 0 3.487349 0 0 -0.39358 -0.464997 0 3.486208 0
82
+ N N34 1 0.35400068 0.84421480 0.66204245 1 0 -0.72666 0 3.091038 0 0 -0.693007 0 3.336516 0 0 -0.716644 0 3.328526 0 0 -0.574154 -0.676784 0 3.341865 0
83
+ N N35 1 0.64599527 0.15578236 0.33795800 1 0 -0.726568 0 3.091208 0 0 -0.692864 0 3.336648 0 0 -0.716504 0 3.328667 0 0 -0.574048 -0.676638 0 3.341986 0
84
+ N N36 1 0.57713811 0.39017196 0.11655309 1 0 0.489747 0 4.014846 0 0 0.543466 0 4.280651 0 0 0.566871 0 4.29143 0 0 0.008614 0.527885 0 4.273275 0
85
+ N N37 1 0.42286490 0.60983113 0.88344661 1 0 0.489883 0 4.014893 0 0 0.543408 0 4.280897 0 0 0.566811 0 4.291678 0 0 0.008596 0.527837 0 4.273505 0
86
+ N N38 1 0.48620111 0.20097121 0.01736692 1 0 0.489244 0 3.996339 0 0 0.541456 0 4.262462 0 0 0.565414 0 4.270247 0 0 0.026572 0.525518 0 4.257147 0
87
+ N N39 1 0.51380444 0.79903192 0.98263502 1 0 0.489458 0 3.995987 0 0 0.541375 0 4.262473 0 0 0.565331 0 4.270259 0 0 0.026476 0.525442 0 4.257163 0
88
+ N N40 1 0.85081456 0.11685795 0.91847660 1 0 -0.543868 0 3.243522 0 0 -0.482562 0 3.486847 0 0 -0.508592 0 3.48735 0 0 -0.393576 -0.464921 0 3.486195 0
89
+ N N41 1 0.14918805 0.88313809 0.08152397 1 0 -0.543926 0 3.243389 0 0 -0.482673 0 3.486719 0 0 -0.508697 0 3.487205 0 0 -0.393662 -0.465024 0 3.486063 0
90
+ N N42 1 0.14644195 0.15503843 0.83854837 1 0 -0.727751 0 3.09158 0 0 -0.693867 0 3.336752 0 0 -0.717502 0 3.328815 0 0 -0.574691 -0.677621 0 3.342039 0
91
+ N N43 1 0.85355564 0.84495638 0.16145042 1 0 -0.727894 0 3.091293 0 0 -0.693989 0 3.336528 0 0 -0.717625 0 3.328593 0 0 -0.57475 -0.677742 0 3.341823 0
92
+ O O44 1 0.80402328 0.55544031 0.34926230 1 0 -0.434759 0 1.796127 0 0 -0.43141 0 2.016273 0 0 -0.44358 0 2.010571 0 0 -0.216249 -0.42297 0 2.020138 0
93
+ O O45 1 0.19597486 0.44456039 0.65073573 1 0 -0.434811 0 1.796058 0 0 -0.431459 0 2.016216 0 0 -0.443631 0 2.010514 0 0 -0.216291 -0.423022 0 2.020085 0
94
+ O O46 1 0.08294878 0.56141035 0.34909335 1 0 -0.466997 0 1.807358 0 0 -0.470291 0 2.036499 0 0 -0.484996 0 2.033435 0 0 -0.23722 -0.460121 0 2.038483 0
95
+ O O47 1 0.91704803 0.43859035 0.65090571 1 0 -0.466941 0 1.807367 0 0 -0.470229 0 2.036509 0 0 -0.484936 0 2.03345 0 0 -0.23722 -0.460059 0 2.038486 0
96
+ O O48 1 0.99621472 0.84264865 0.58374317 1 0 -0.416454 0 1.786333 0 0 -0.402067 0 2.017672 0 0 -0.414543 0 2.01261 0 0 -0.173877 -0.393434 0 2.021073 0
97
+ O O49 1 0.00378459 0.15735323 0.41625371 1 0 -0.416396 0 1.786409 0 0 -0.402031 0 2.017749 0 0 -0.414509 0 2.012694 0 0 -0.173894 -0.393398 0 2.021146 0
98
+ O O50 1 0.14534402 0.82656639 0.40359983 1 0 -0.409488 0 1.808157 0 0 -0.396672 0 2.041208 0 0 -0.40794 0 2.034081 0 0 -0.20288 -0.388825 0 2.046097 0
99
+ O O51 1 0.85465125 0.17343664 0.59639659 1 0 -0.409486 0 1.808193 0 0 -0.396682 0 2.041255 0 0 -0.407959 0 2.034146 0 0 -0.202872 -0.388837 0 2.046143 0
100
+ O O52 1 0.58862677 0.64911006 0.53852252 1 0 -0.58886 0 2.002543 0 0 -0.552149 0 2.240565 0 0 -0.573305 0 2.231726 0 0 -0.360392 -0.537442 0 2.246248 0
101
+ O O53 1 0.41136584 0.35089295 0.46147596 1 0 -0.588838 0 2.002785 0 0 -0.5521 0 2.240809 0 0 -0.573256 0 2.231977 0 0 -0.360401 -0.537396 0 2.246501 0
102
+ O O54 1 0.46755369 0.06524110 0.68361443 1 0 -0.660505 0 1.926304 0 0 -0.613537 0 2.161123 0 0 -0.636827 0 2.151721 0 0 -0.379783 -0.597229 0 2.16707 0
103
+ O O55 1 0.53244500 0.93475491 0.31638665 1 0 -0.660627 0 1.925887 0 0 -0.613663 0 2.160688 0 0 -0.636955 0 2.151294 0 0 -0.379903 -0.597354 0 2.166637 0
104
+ O O56 1 0.69624501 0.44571157 0.15021040 1 0 -0.434473 0 1.795113 0 0 -0.43068 0 2.016024 0 0 -0.44286 0 2.010362 0 0 -0.21579 -0.422245 0 2.019885 0
105
+ O O57 1 0.30375432 0.55429974 0.84978882 1 0 -0.434493 0 1.795128 0 0 -0.43062 0 2.016128 0 0 -0.442801 0 2.010469 0 0 -0.215726 -0.422185 0 2.019978 0
106
+ O O58 1 0.41739542 0.43917342 0.15054974 1 0 -0.466069 0 1.807607 0 0 -0.468604 0 2.037147 0 0 -0.483373 0 2.034233 0 0 -0.236234 -0.458433 0 2.039112 0
107
+ O O59 1 0.58260634 0.56082966 0.84944754 1 0 -0.466171 0 1.807614 0 0 -0.468662 0 2.03722 0 0 -0.483432 0 2.034305 0 0 -0.236325 -0.458489 0 2.039173 0
108
+ O O60 1 0.35537355 0.17330077 0.09718540 1 0 -0.401672 0 1.81769 0 0 -0.397323 0 2.038344 0 0 -0.408583 0 2.031207 0 0 -0.20335 -0.389487 0 2.043224 0
109
+ O O61 1 0.64462940 0.82670234 0.90281688 1 0 -0.401735 0 1.817533 0 0 -0.397315 0 2.038323 0 0 -0.408564 0 2.03117 0 0 -0.203352 -0.389485 0 2.043208 0
110
+ O O62 1 0.50379451 0.15702039 0.91687909 1 0 -0.408359 0 1.797117 0 0 -0.402904 0 2.017039 0 0 -0.415357 0 2.011891 0 0 -0.173785 -0.394275 0 2.02046 0
111
+ O O63 1 0.49620669 0.84298624 0.08312214 1 0 -0.408388 0 1.797049 0 0 -0.402822 0 2.017056 0 0 -0.415281 0 2.011923 0 0 -0.173696 -0.394191 0 2.020478 0
112
+ O O64 1 0.91206096 0.35047047 0.96179144 1 0 -0.588853 0 2.004397 0 0 -0.552465 0 2.241986 0 0 -0.573648 0 2.233187 0 0 -0.361468 -0.537761 0 2.247667 0
113
+ O O65 1 0.08794360 0.64951972 0.03821471 1 0 -0.588981 0 2.004268 0 0 -0.552556 0 2.241905 0 0 -0.573745 0 2.233112 0 0 -0.361469 -0.537848 0 2.247585 0
114
+ O O66 1 0.03238489 0.93457528 0.81638884 1 0 -0.660682 0 1.926339 0 0 -0.613634 0 2.160731 0 0 -0.636958 0 2.151396 0 0 -0.379642 -0.597329 0 2.166684 0
115
+ O O67 1 0.96761462 0.06541483 0.18361025 1 0 -0.660764 0 1.926405 0 0 -0.613687 0 2.160872 0 0 -0.637012 0 2.151537 0 0 -0.379677 -0.597379 0 2.166825 0
qmof_database/relaxed_structures/qmof-4cff130.cif ADDED
@@ -0,0 +1,131 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NaH6C6S2NO5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.91468048
5
+ _cell_length_b 10.87610726
6
+ _cell_length_c 11.11357272
7
+ _cell_angle_alpha 90.00043020
8
+ _cell_angle_beta 90.00019751
9
+ _cell_angle_gamma 90.00017958
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NaH6C6S2NO5
12
+ _chemical_formula_sum 'Na4 H24 C24 S8 N4 O20'
13
+ _cell_volume 956.66649616
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 0.47771338 0.19523791 0.29011952 1 0 0.917336 0 0.351624 0 0 0.883908 0 0.490341 0 0 0.892247 0 0.470583 0 0 0.687314 0.877457 0 0.504927 0
49
+ Na Na1 1 0.52228197 0.69523283 0.70988739 1 0 0.917344 0 0.351624 0 0 0.88392 0 0.490355 0 0 0.892261 0 0.47059 0 0 0.68731 0.877458 0 0.504938 0
50
+ Na Na2 1 0.97771442 0.19523083 0.20988761 1 0 0.917353 0 0.351616 0 0 0.883898 0 0.49037 0 0 0.892241 0 0.47061 0 0 0.687255 0.877442 0 0.504951 0
51
+ Na Na3 1 0.02228093 0.69523991 0.79012199 1 0 0.917347 0 0.35161 0 0 0.883935 0 0.490314 0 0 0.892274 0 0.470547 0 0 0.687328 0.877473 0 0.504896 0
52
+ H H4 1 0.98343550 0.58228378 0.43065961 1 0 0.114159 0 0.966731 0 0 0.118029 0 1.035451 0 0 0.121536 0 1.033478 0 0 0.108529 0.11537 0 1.037194 0
53
+ H H5 1 0.01653790 0.08232305 0.56936448 1 0 0.114248 0 0.966836 0 0 0.118166 0 1.035499 0 0 0.121677 0 1.033517 0 0 0.108575 0.115496 0 1.037248 0
54
+ H H6 1 0.48347130 0.58230937 0.06935304 1 0 0.114247 0 0.966703 0 0 0.118149 0 1.035424 0 0 0.121661 0 1.033442 0 0 0.108541 0.115479 0 1.037186 0
55
+ H H7 1 0.51655264 0.08228276 0.93065035 1 0 0.114158 0 0.966779 0 0 0.118042 0 1.035469 0 0 0.121551 0 1.033492 0 0 0.108507 0.115384 0 1.037215 0
56
+ H H8 1 0.95928734 0.53375819 0.21205913 1 0 0.110132 0 0.953818 0 0 0.117028 0 1.017638 0 0 0.120845 0 1.014958 0 0 0.109251 0.114142 0 1.019885 0
57
+ H H9 1 0.04073892 0.03379922 0.78796010 1 0 0.110089 0 0.954055 0 0 0.117061 0 1.017797 0 0 0.120882 0 1.015111 0 0 0.109275 0.114178 0 1.020043 0
58
+ H H10 1 0.45929387 0.53377720 0.28794860 1 0 0.110079 0 0.954016 0 0 0.117065 0 1.017752 0 0 0.120885 0 1.015067 0 0 0.109252 0.114181 0 1.019993 0
59
+ H H11 1 0.54070712 0.03375078 0.71205534 1 0 0.110311 0 0.953618 0 0 0.117133 0 1.017529 0 0 0.120952 0 1.014843 0 0 0.109274 0.114248 0 1.019776 0
60
+ H H12 1 0.83164351 0.68547629 0.07132081 1 0 0.095245 0 0.967323 0 0 0.101138 0 1.035842 0 0 0.105022 0 1.032643 0 0 0.106179 0.098192 0 1.038425 0
61
+ H H13 1 0.16843772 0.18551505 0.92867973 1 0 0.095123 0 0.967225 0 0 0.101056 0 1.035781 0 0 0.104936 0 1.032583 0 0 0.106186 0.098168 0 1.038298 0
62
+ H H14 1 0.33159512 0.68548261 0.42868052 1 0 0.095191 0 0.967189 0 0 0.101055 0 1.035779 0 0 0.104932 0 1.032591 0 0 0.10617 0.098158 0 1.038302 0
63
+ H H15 1 0.66836228 0.18546551 0.57131642 1 0 0.09521 0 0.967336 0 0 0.101137 0 1.035822 0 0 0.105016 0 1.032632 0 0 0.106162 0.098206 0 1.038387 0
64
+ H H16 1 0.71815626 0.88424334 0.14646464 1 0 0.111112 0 0.924634 0 0 0.122904 0 0.980109 0 0 0.126347 0 0.978091 0 0 0.11633 0.12025 0 0.981983 0
65
+ H H17 1 0.28190431 0.38427994 0.85352474 1 0 0.111 0 0.924596 0 0 0.122829 0 0.980041 0 0 0.126272 0 0.978017 0 0 0.116274 0.120176 0 0.981914 0
66
+ H H18 1 0.21810498 0.88424448 0.35353334 1 0 0.111198 0 0.924694 0 0 0.122835 0 0.980337 0 0 0.126286 0 0.978295 0 0 0.116278 0.120173 0 0.982222 0
67
+ H H19 1 0.78184440 0.38423375 0.64645874 1 0 0.111091 0 0.92467 0 0 0.122885 0 0.980145 0 0 0.126336 0 0.978108 0 0 0.11633 0.120227 0 0.982032 0
68
+ H H20 1 0.55428334 0.40801977 0.46336710 1 0 0.420068 0 0.873904 0 0 0.394344 0 0.930186 0 0 0.402539 0 0.918107 0 0 0.295285 0.388592 0 0.938668 0
69
+ H H21 1 0.44571037 0.90800304 0.53663864 1 0 0.420164 0 0.873801 0 0 0.394339 0 0.930172 0 0 0.402549 0 0.918081 0 0 0.295346 0.388573 0 0.938667 0
70
+ H H22 1 0.05427603 0.40800372 0.03663873 1 0 0.420137 0 0.873825 0 0 0.394317 0 0.930199 0 0 0.402528 0 0.918107 0 0 0.29527 0.38855 0 0.938699 0
71
+ H H23 1 0.94571515 0.90802093 0.96337062 1 0 0.420111 0 0.873832 0 0 0.394389 0 0.930107 0 0 0.402585 0 0.918028 0 0 0.295338 0.388634 0 0.938598 0
72
+ H H24 1 0.72194622 0.35929091 0.40544427 1 0 0.435949 0 0.857096 0 0 0.411696 0 0.909623 0 0 0.420641 0 0.896429 0 0 0.299153 0.405463 0 0.918805 0
73
+ H H25 1 0.27804350 0.85927332 0.59455753 1 0 0.436029 0 0.856988 0 0 0.411711 0 0.9096 0 0 0.420654 0 0.896406 0 0 0.299201 0.405475 0 0.918786 0
74
+ H H26 1 0.22194803 0.35928083 0.09455622 1 0 0.435985 0 0.857055 0 0 0.411714 0 0.909599 0 0 0.42066 0 0.896403 0 0 0.299187 0.405479 0 0.918784 0
75
+ H H27 1 0.77805179 0.85929259 0.90544827 1 0 0.435947 0 0.857125 0 0 0.411684 0 0.909665 0 0 0.420629 0 0.896471 0 0 0.299135 0.405454 0 0.918845 0
76
+ C C28 1 0.78694271 0.84277894 0.33042432 1 0 -0.134302 0 3.791103 0 0 -0.116817 0 4.037186 0 0 -0.122285 0 4.060489 0 0 -0.013988 -0.113154 0 4.021592 0
77
+ C C29 1 0.21307473 0.34281026 0.66956296 1 0 -0.134709 0 3.791524 0 0 -0.11723 0 4.037777 0 0 -0.122692 0 4.061061 0 0 -0.014075 -0.113589 0 4.022194 0
78
+ C C30 1 0.28692972 0.84278875 0.16956633 1 0 -0.134713 0 3.791037 0 0 -0.117106 0 4.037033 0 0 -0.122619 0 4.060393 0 0 -0.014166 -0.113452 0 4.021447 0
79
+ C C31 1 0.71305234 0.34277286 0.83042094 1 0 -0.134574 0 3.791063 0 0 -0.117054 0 4.037158 0 0 -0.122514 0 4.060443 0 0 -0.014049 -0.113387 0 4.021564 0
80
+ C C32 1 0.86158503 0.75898281 0.40899380 1 0 -0.138321 0 3.79442 0 0 -0.120217 0 4.037698 0 0 -0.125923 0 4.060845 0 0 -0.013894 -0.116325 0 4.02217 0
81
+ C C33 1 0.13841184 0.25901518 0.59101717 1 0 -0.137896 0 3.794233 0 0 -0.119994 0 4.037789 0 0 -0.125707 0 4.060937 0 0 -0.013758 -0.116048 0 4.022194 0
82
+ C C34 1 0.36159315 0.75899661 0.09101713 1 0 -0.138115 0 3.794366 0 0 -0.120179 0 4.037831 0 0 -0.125874 0 4.060986 0 0 -0.01385 -0.116271 0 4.022281 0
83
+ C C35 1 0.63840499 0.25897839 0.90898574 1 0 -0.138093 0 3.794353 0 0 -0.120077 0 4.037732 0 0 -0.125783 0 4.060879 0 0 -0.013912 -0.116186 0 4.02222 0
84
+ C C36 1 0.92407112 0.64680932 0.36902432 1 0 -0.037794 0 3.697372 0 0 -0.060098 0 3.944255 0 0 -0.059924 0 3.962918 0 0 -0.071706 -0.060141 0 3.93174 0
85
+ C C37 1 0.07591518 0.14684737 0.63098223 1 0 -0.03781 0 3.696633 0 0 -0.060141 0 3.943539 0 0 -0.059959 0 3.962188 0 0 -0.071718 -0.060192 0 3.931025 0
86
+ C C38 1 0.42409332 0.64683354 0.13097874 1 0 -0.037736 0 3.696865 0 0 -0.060054 0 3.943745 0 0 -0.059877 0 3.962401 0 0 -0.071654 -0.060098 0 3.931234 0
87
+ C C39 1 0.57591573 0.14680659 0.86902062 1 0 -0.037759 0 3.697211 0 0 -0.060035 0 3.94405 0 0 -0.059863 0 3.962713 0 0 -0.071561 -0.060083 0 3.931552 0
88
+ C C40 1 0.91129325 0.62097145 0.24615284 1 0 -0.028909 0 3.659874 0 0 -0.044038 0 3.908675 0 0 -0.044961 0 3.927476 0 0 -0.068716 -0.043507 0 3.896041 0
89
+ C C41 1 0.08872706 0.12100314 0.75387333 1 0 -0.029031 0 3.659158 0 0 -0.044174 0 3.907879 0 0 -0.045104 0 3.926678 0 0 -0.068837 -0.043652 0 3.895269 0
90
+ C C42 1 0.41128951 0.62098836 0.25386711 1 0 -0.028867 0 3.659354 0 0 -0.044077 0 3.908131 0 0 -0.045001 0 3.926928 0 0 -0.068668 -0.043554 0 3.895505 0
91
+ C C43 1 0.58869921 0.12095865 0.74614106 1 0 -0.029031 0 3.659577 0 0 -0.044105 0 3.908328 0 0 -0.045025 0 3.927122 0 0 -0.06875 -0.043574 0 3.895696 0
92
+ C C44 1 0.83899089 0.70607504 0.16696070 1 0 -0.040772 0 3.689338 0 0 -0.057551 0 3.946096 0 0 -0.058888 0 3.965632 0 0 -0.072886 -0.05656 0 3.933024 0
93
+ C C45 1 0.16106010 0.20611487 0.83303999 1 0 -0.040593 0 3.689172 0 0 -0.057439 0 3.945994 0 0 -0.058776 0 3.965538 0 0 -0.072823 -0.056492 0 3.932902 0
94
+ C C46 1 0.33896099 0.70608521 0.33303089 1 0 -0.040679 0 3.68928 0 0 -0.057403 0 3.946041 0 0 -0.058744 0 3.965584 0 0 -0.072917 -0.056448 0 3.932938 0
95
+ C C47 1 0.66101040 0.20606884 0.66695450 1 0 -0.040872 0 3.689436 0 0 -0.057643 0 3.946147 0 0 -0.058981 0 3.965686 0 0 -0.072872 -0.056659 0 3.933069 0
96
+ C C48 1 0.77520721 0.81837174 0.20802523 1 0 -0.033957 0 3.709183 0 0 -0.060634 0 3.964654 0 0 -0.060428 0 3.984078 0 0 -0.071111 -0.060915 0 3.951897 0
97
+ C C49 1 0.22483918 0.31841231 0.79197627 1 0 -0.033669 0 3.709144 0 0 -0.060387 0 3.964647 0 0 -0.060176 0 3.984066 0 0 -0.071015 -0.060677 0 3.951912 0
98
+ C C50 1 0.27517460 0.81837975 0.29198141 1 0 -0.033928 0 3.709103 0 0 -0.060529 0 3.964529 0 0 -0.060301 0 3.983952 0 0 -0.07099 -0.060812 0 3.951777 0
99
+ C C51 1 0.72479094 0.31836476 0.70801559 1 0 -0.033757 0 3.709014 0 0 -0.060472 0 3.964493 0 0 -0.060265 0 3.983913 0 0 -0.071097 -0.060766 0 3.951741 0
100
+ S S52 1 0.72901286 0.98013438 0.40634182 1 0 1.240766 0 5.514949 0 0 1.159823 0 6.017669 0 0 1.203823 0 6.000401 0 0 0.56035 1.129422 0 6.028653 0
101
+ S S53 1 0.27098999 0.48016892 0.59364465 1 0 1.240551 0 5.515127 0 0 1.159686 0 6.017814 0 0 1.203667 0 6.000541 0 0 0.560251 1.129289 0 6.028796 0
102
+ S S54 1 0.22901719 0.98015004 0.09365238 1 0 1.240622 0 5.515228 0 0 1.15966 0 6.01796 0 0 1.20367 0 6.000698 0 0 0.560212 1.129266 0 6.028925 0
103
+ S S55 1 0.77098187 0.48013487 0.90633230 1 0 1.240894 0 5.515038 0 0 1.159987 0 6.017724 0 0 1.203981 0 6.000456 0 0 0.560386 1.1296 0 6.028699 0
104
+ S S56 1 0.87479767 0.81909406 0.55701754 1 0 1.263933 0 5.499579 0 0 1.178125 0 6.004342 0 0 1.222596 0 5.986507 0 0 0.559803 1.147349 0 6.016088 0
105
+ S S57 1 0.12520198 0.31910778 0.44299027 1 0 1.263996 0 5.499188 0 0 1.178322 0 6.003911 0 0 1.222777 0 5.986075 0 0 0.559982 1.147515 0 6.015682 0
106
+ S S58 1 0.37479863 0.81909405 0.94298641 1 0 1.263835 0 5.499646 0 0 1.178105 0 6.004419 0 0 1.222572 0 5.986585 0 0 0.559814 1.147309 0 6.016185 0
107
+ S S59 1 0.62519976 0.31909215 0.05700790 1 0 1.263717 0 5.499668 0 0 1.177943 0 6.004446 0 0 1.222408 0 5.986615 0 0 0.559712 1.147163 0 6.016204 0
108
+ N N60 1 0.76647134 0.94107869 0.54185350 1 0 -0.73455 0 2.883663 0 0 -0.679024 0 3.184719 0 0 -0.70279 0 3.181474 0 0 -0.401453 -0.662512 0 3.18662 0
109
+ N N61 1 0.23348207 0.44110658 0.45813269 1 0 -0.734493 0 2.883458 0 0 -0.679057 0 3.184513 0 0 -0.702776 0 3.18124 0 0 -0.401568 -0.662546 0 3.18643 0
110
+ N N62 1 0.26650902 0.94109352 0.95814026 1 0 -0.734487 0 2.883755 0 0 -0.67897 0 3.184774 0 0 -0.702727 0 3.181529 0 0 -0.401464 -0.662453 0 3.186682 0
111
+ N N63 1 0.73351894 0.44107428 0.04185043 1 0 -0.73449 0 2.883621 0 0 -0.678996 0 3.184669 0 0 -0.702747 0 3.181418 0 0 -0.401495 -0.662491 0 3.186573 0
112
+ O O64 1 0.54801298 0.00696148 0.39433564 1 0 -0.666664 0 1.934503 0 0 -0.620715 0 2.176614 0 0 -0.640059 0 2.162531 0 0 -0.361818 -0.606865 0 2.185863 0
113
+ O O65 1 0.45200433 0.50698208 0.60562312 1 0 -0.666561 0 1.93439 0 0 -0.620588 0 2.176483 0 0 -0.639939 0 2.1624 0 0 -0.361739 -0.606745 0 2.185754 0
114
+ O O66 1 0.04799842 0.00696712 0.10563398 1 0 -0.666601 0 1.934142 0 0 -0.620624 0 2.176263 0 0 -0.639971 0 2.162174 0 0 -0.361683 -0.606788 0 2.185545 0
115
+ O O67 1 0.95197214 0.50696265 0.89433197 1 0 -0.666663 0 1.934767 0 0 -0.620727 0 2.176896 0 0 -0.640073 0 2.162814 0 0 -0.361783 -0.606847 0 2.186058 0
116
+ O O68 1 0.83677392 0.07954373 0.36312037 1 0 -0.664201 0 1.958821 0 0 -0.628041 0 2.218624 0 0 -0.646965 0 2.204388 0 0 -0.367285 -0.614591 0 2.228008 0
117
+ O O69 1 0.16326643 0.57957125 0.63688030 1 0 -0.664065 0 1.959392 0 0 -0.627893 0 2.2191 0 0 -0.646813 0 2.204861 0 0 -0.367199 -0.614446 0 2.228481 0
118
+ O O70 1 0.33674435 0.07955421 0.13688468 1 0 -0.664033 0 1.959425 0 0 -0.627849 0 2.219161 0 0 -0.646767 0 2.204916 0 0 -0.367183 -0.614405 0 2.228544 0
119
+ O O71 1 0.66321262 0.57953503 0.86311330 1 0 -0.664238 0 1.958918 0 0 -0.628081 0 2.218713 0 0 -0.647005 0 2.204479 0 0 -0.367264 -0.614635 0 2.228087 0
120
+ O O72 1 0.79558162 0.73479024 0.64291121 1 0 -0.698498 0 1.943544 0 0 -0.657472 0 2.197017 0 0 -0.675365 0 2.180579 0 0 -0.420402 -0.644797 0 2.20814 0
121
+ O O73 1 0.20442274 0.23480255 0.35710319 1 0 -0.698541 0 1.943477 0 0 -0.657485 0 2.196867 0 0 -0.675382 0 2.180437 0 0 -0.420434 -0.644803 0 2.207999 0
122
+ O O74 1 0.29557458 0.73479324 0.85710633 1 0 -0.698408 0 1.943938 0 0 -0.657367 0 2.197365 0 0 -0.675261 0 2.180931 0 0 -0.420335 -0.644689 0 2.208497 0
123
+ O O75 1 0.70441335 0.23478760 0.14290806 1 0 -0.698478 0 1.943554 0 0 -0.65744 0 2.197001 0 0 -0.675333 0 2.180569 0 0 -0.420344 -0.644762 0 2.20813 0
124
+ O O76 1 0.05093763 0.84440097 0.58736599 1 0 -0.648512 0 1.979357 0 0 -0.59534 0 2.221113 0 0 -0.616297 0 2.207988 0 0 -0.321436 -0.580453 0 2.230092 0
125
+ O O77 1 0.94903307 0.34439249 0.41263120 1 0 -0.648663 0 1.979084 0 0 -0.59552 0 2.220791 0 0 -0.616484 0 2.207675 0 0 -0.321551 -0.580624 0 2.229781 0
126
+ O O78 1 0.55095607 0.84438444 0.91263014 1 0 -0.648606 0 1.979117 0 0 -0.595489 0 2.220892 0 0 -0.616449 0 2.207769 0 0 -0.321568 -0.580597 0 2.229881 0
127
+ O O79 1 0.44905253 0.34439615 0.08736255 1 0 -0.648546 0 1.979262 0 0 -0.595382 0 2.221014 0 0 -0.616345 0 2.207894 0 0 -0.32148 -0.580491 0 2.229996 0
128
+ O O80 1 0.59849459 0.35637333 0.39859842 1 0 -0.882287 0 1.752891 0 0 -0.847133 0 1.907664 0 0 -0.861802 0 1.879249 0 0 -0.657543 -0.836494 0 1.927656 0
129
+ O O81 1 0.40148879 0.85636252 0.60141415 1 0 -0.882469 0 1.752751 0 0 -0.8471 0 1.907887 0 0 -0.861787 0 1.879409 0 0 -0.657613 -0.836442 0 1.927925 0
130
+ O O82 1 0.09849896 0.35636791 0.10141344 1 0 -0.88239 0 1.752877 0 0 -0.847087 0 1.907923 0 0 -0.861778 0 1.879446 0 0 -0.657514 -0.836432 0 1.927963 0
131
+ O O83 1 0.90149959 0.85637439 0.89860003 1 0 -0.882346 0 1.752868 0 0 -0.847183 0 1.907663 0 0 -0.86185 0 1.879243 0 0 -0.657581 -0.83654 0 1.927658 0
qmof_database/relaxed_structures/qmof-51990f7.cif ADDED
@@ -0,0 +1,173 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_MnH4C6NClO3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.41208514
5
+ _cell_length_b 12.99569469
6
+ _cell_length_c 16.56189336
7
+ _cell_angle_alpha 90.01148198
8
+ _cell_angle_beta 89.99875849
9
+ _cell_angle_gamma 90.04448867
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural MnH4C6NClO3
12
+ _chemical_formula_sum 'Mn8 H32 C48 N8 Cl8 O24'
13
+ _cell_volume 1380.09386126
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_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
+ Mn Mn0 1 0.45209910 0.82182878 0.01886768 1 1.139165 -4.764645 1.88707 -4.648 1.520051 -4.560097 1.00212 -4.657538 2.39284 -4.49 1.05841 -4.730546 2.31885 -4.574 0.519529 0.959028 -4.56417 2.449297 -4.388
47
+ Mn Mn1 1 0.54765773 0.67835217 0.51853834 1 1.138741 4.760581 1.885375 4.649 1.520114 4.562125 1.001858 4.660155 2.389397 4.491 1.058475 4.727468 2.315656 4.575 0.518409 0.958156 4.575703 2.445534 4.393
48
+ Mn Mn2 1 0.95311798 0.17859173 0.48072884 1 1.141641 4.763343 1.892114 4.65 1.525118 4.563398 1.006523 4.660595 2.396822 4.492 1.061124 4.728383 2.323582 4.576 0.524042 0.964775 4.577886 2.451926 4.395
49
+ Mn Mn3 1 0.04740321 0.32159730 0.98135368 1 1.1394 4.762943 1.882002 4.65 1.519609 4.564764 1.001877 4.663393 2.386238 4.494 1.058826 4.729565 2.31256 4.576 0.517745 0.957795 4.581459 2.442203 4.398
50
+ Mn Mn4 1 0.54726557 0.17834305 0.98142484 1 1.138252 -4.760851 1.889368 -4.648 1.520295 -4.559275 1.001774 -4.653257 2.394316 -4.489 1.058133 -4.726522 2.320281 -4.574 0.518877 0.958609 -4.559348 2.450904 -4.387
51
+ Mn Mn5 1 0.45300250 0.32125883 0.48081462 1 1.14118 4.76322 1.89052 4.651 1.525751 4.564703 1.00625 4.661293 2.394776 4.493 1.060579 4.728587 2.321727 4.577 0.524035 0.965092 4.578995 2.449617 4.396
52
+ Mn Mn6 1 0.04806048 0.82158725 0.51858190 1 1.138979 -4.760396 1.888426 -4.648 1.520498 -4.558762 1.001623 -4.652883 2.394186 -4.489 1.058236 -4.726263 2.320151 -4.574 0.518678 0.957819 -4.560064 2.450678 -4.387
53
+ Mn Mn7 1 0.95178513 0.67843826 0.01861580 1 1.139067 4.761693 1.883012 4.649 1.519399 4.563104 1.00178 4.661673 2.387319 4.492 1.058429 4.728747 2.313654 4.575 0.518035 0.957887 4.577981 2.443449 4.394
54
+ H H8 1 0.78800542 0.77978503 0.35420908 1 0.118207 1.5e-05 1.013965 0.0 0.184943 -0.000237 0.121504 -7.5e-05 1.082361 0.0 0.125939 -2.8e-05 1.080439 0.0 0.099749 0.117733 -0.000117 1.084283 0.0
55
+ H H9 1 0.21271938 0.72012525 0.85428987 1 0.11781 -5.5e-05 1.013626 0.0 0.189201 0.000295 0.121122 9e-05 1.082199 0.0 0.125516 3e-05 1.080216 0.0 0.099419 0.117412 0.000147 1.084108 0.0
56
+ H H10 1 0.28620815 0.22015035 0.14588830 1 0.117896 0.000308 1.013054 0.001 0.191764 -7.9e-05 0.121185 -0.000103 1.081556 0.0 0.125616 -3.1e-05 1.079618 0.0 0.099479 0.11739 -0.000153 1.083498 0.0
57
+ H H11 1 0.71275195 0.27970373 0.64565915 1 0.119069 -0.000519 1.012266 0.0 0.189351 0.000583 0.121899 -0.000194 1.0811 0.0 0.126584 -0.00039 1.078777 0.0 0.099473 0.117981 9e-06 1.083217 0.0
58
+ H H12 1 0.21262394 0.22024310 0.64570665 1 0.118998 -0.000522 1.012995 0.0 0.189737 0.000401 0.121699 -0.000283 1.081893 0.0 0.126324 -0.00044 1.079728 0.0 0.099435 0.117841 -0.000114 1.083907 0.0
59
+ H H13 1 0.78642866 0.28022504 0.14584870 1 0.117857 0.00016 1.013074 0.001 0.193453 0.000398 0.121086 -6e-06 1.081505 0.0 0.125475 -2.7e-05 1.079596 0.0 0.099841 0.117373 2.9e-05 1.083358 0.0
60
+ H H14 1 0.71245305 0.77987361 0.85440663 1 0.118334 6e-05 1.013148 0.0 0.189636 -0.000286 0.121444 -7.9e-05 1.081897 0.0 0.125903 -2.2e-05 1.079892 0.0 0.099439 0.117657 -0.000132 1.083895 0.0
61
+ H H15 1 0.28783973 0.71999660 0.35430909 1 0.118063 -5.1e-05 1.013712 0.0 0.191991 0.000294 0.121281 9.3e-05 1.082366 0.0 0.125732 3.5e-05 1.080371 0.0 0.099541 0.11746 0.000145 1.084327 0.0
62
+ H H16 1 0.72977918 0.69695985 0.21683881 1 0.118528 -0.000205 0.946813 0.0 0.168572 0.000105 0.125106 -0.000191 1.011779 0.0 0.128525 -0.000217 1.008936 0.0 0.130736 0.122531 -0.000164 1.014195 0.0
63
+ H H17 1 0.27101610 0.80308631 0.71697779 1 0.118299 0.00029 0.946903 0.0 0.135917 0.00012 0.125135 0.000311 1.011524 0.0 0.128513 0.0003 1.008744 0.0 0.13078 0.122572 0.00033 1.013923 0.0
64
+ H H18 1 0.22804794 0.30301501 0.28315368 1 0.118618 -0.00106 0.946305 -0.001 0.135451 -1.4e-05 0.124813 -0.000403 1.011524 0.0 0.128267 -0.000489 1.00863 0.0 0.130502 0.122137 -0.000307 1.014081 0.0
65
+ H H19 1 0.77088873 0.19703330 0.78302664 1 0.118431 0.000253 0.946859 0.0 0.148823 4e-05 0.125382 0.000215 1.011384 0.0 0.12871 0.000225 1.008632 0.0 0.130846 0.122893 0.000215 1.013735 0.0
66
+ H H20 1 0.27068008 0.30292898 0.78312703 1 0.118389 -0.000243 0.946972 0.0 0.148549 -2.2e-05 0.125313 -0.000278 1.011557 0.0 0.128609 -0.000274 1.00884 0.0 0.130874 0.122844 -0.000287 1.013856 0.0
67
+ H H21 1 0.72806314 0.19704157 0.28299894 1 0.118101 -0.000948 0.94646 -0.001 0.135952 7.5e-05 0.124686 -0.000401 1.01136 0.0 0.128026 -0.000483 1.008639 0.0 0.130619 0.122228 -0.0003 1.013581 0.0
68
+ H H22 1 0.77060378 0.69685658 0.71710078 1 0.118339 -0.000279 0.946472 0.0 0.148394 -3.3e-05 0.12525 -0.000249 1.011147 0.0 0.128577 -0.000255 1.008417 0.0 0.130838 0.12275 -0.00025 1.013474 0.0
69
+ H H23 1 0.22980775 0.80306797 0.21708956 1 0.118065 0.000268 0.946702 0.0 0.16948 3.7e-05 0.125143 0.000229 1.01128 0.0 0.1284 0.000238 1.008606 0.0 0.130811 0.122703 0.000228 1.013531 0.0
70
+ H H24 1 0.93418374 0.06138254 0.22797385 1 0.114158 -6.6e-05 0.95939 0.0 0.118379 0.000109 0.120914 -5.4e-05 1.024138 0.0 0.123682 -8.7e-05 1.024098 0.0 0.109657 0.118905 2e-06 1.024302 0.0
71
+ H H25 1 0.06559026 0.43876653 0.72777525 1 0.114764 -0.000248 0.958558 0.0 0.117675 0.000266 0.121138 -0.000127 1.023583 0.0 0.124097 -0.00016 1.023268 0.0 0.109527 0.118939 -0.000113 1.024086 0.0
72
+ H H26 1 0.43518692 0.93898893 0.27220073 1 0.114427 0.000503 0.958339 0.001 0.11922 9e-05 0.120811 0.000117 1.023542 0.0 0.123836 0.000151 1.02312 0.0 0.109438 0.118499 0.000123 1.024172 0.0
73
+ H H27 1 0.56554626 0.56111357 0.77186354 1 0.114419 -0.000187 0.958552 0.0 0.119241 2.5e-05 0.121057 -0.000163 1.023543 0.0 0.12392 -0.000161 1.023333 0.0 0.109655 0.118993 -0.000176 1.023796 0.0
74
+ H H28 1 0.06610245 0.93855239 0.77177100 1 0.11453 0.000112 0.958822 0.0 0.11754 6.5e-05 0.121078 0.000206 1.023796 0.0 0.123942 0.000177 1.023601 0.0 0.109687 0.11901 0.000249 1.024067 0.0
75
+ H H29 1 0.93450891 0.56132927 0.27256314 1 0.114588 0.000123 0.958472 0.0 0.116627 0.000178 0.121159 -0.000176 1.023413 0.0 0.124161 -0.000143 1.023051 0.0 0.109467 0.11891 -0.000194 1.02394 0.0
76
+ H H30 1 0.56617552 0.06114555 0.72787924 1 0.114933 0.000185 0.958517 0.0 0.118835 0.000249 0.121251 0.000223 1.02378 0.0 0.124135 0.000171 1.023581 0.0 0.109622 0.119104 0.000289 1.02416 0.0
77
+ H H31 1 0.43385867 0.43868343 0.22762047 1 0.114558 -0.000162 0.958631 0.0 0.116184 0.00019 0.121142 1.9e-05 1.023453 0.0 0.123935 -5.8e-05 1.023379 0.0 0.109518 0.119116 0.000118 1.023665 0.0
78
+ H H32 1 0.87297868 0.96729128 0.09691095 1 0.139255 0.000432 0.92665 0.0 0.228786 0.000471 0.143017 0.000661 0.991118 0.0 0.148 0.000618 0.986364 0.0 0.131729 0.138697 0.000674 0.995391 0.0
79
+ H H33 1 0.12645201 0.53304878 0.59680512 1 0.139193 -0.000165 0.927061 0.0 0.230215 0.000873 0.143085 5.7e-05 0.991205 0.0 0.148129 -9.8e-05 0.986329 0.0 0.131497 0.138715 0.000215 0.995662 0.0
80
+ H H34 1 0.37463603 0.03317790 0.40317749 1 0.139513 -0.000647 0.926729 -0.001 0.23046 0.000511 0.143231 0.000182 0.99108 0.0 0.14848 1e-06 0.985892 0.0 0.131463 0.138619 0.000345 0.995833 0.0
81
+ H H35 1 0.62642523 0.46718913 0.90296816 1 0.138929 -0.000422 0.927522 0.0 0.229899 -0.000463 0.14304 -0.000662 0.991483 0.0 0.147936 -0.000619 0.986769 0.0 0.131828 0.138837 -0.000664 0.995708 0.0
82
+ H H36 1 0.12695340 0.03252741 0.90292870 1 0.139059 0.000494 0.92687 0.0 0.221573 0.000559 0.143236 0.000705 0.991051 0.0 0.148066 0.000653 0.98642 0.0 0.131856 0.139038 0.000728 0.995284 0.0
83
+ H H37 1 0.87388402 0.46680696 0.40342820 1 0.138875 -0.00129 0.926868 -0.001 0.226789 -0.000437 0.1424 -0.000992 0.991456 0.0 0.147593 -0.001025 0.986345 0.0 0.131273 0.137875 -0.000919 0.996104 0.0
84
+ H H38 1 0.62708346 0.96684892 0.59691998 1 0.139627 -9.8e-05 0.927016 0.0 0.230483 0.000732 0.143222 0.000163 0.991571 0.0 0.148226 7.2e-05 0.98673 0.0 0.131549 0.138867 0.000231 0.996012 0.0
85
+ H H39 1 0.37276174 0.53307493 0.09674413 1 0.139232 -0.000399 0.926608 0.0 0.229258 -0.000466 0.142884 -0.000667 0.991123 0.0 0.147748 -0.000623 0.98647 0.0 0.131813 0.138667 -0.00067 0.995334 0.0
86
+ C C40 1 0.88874288 0.97975320 0.38258931 1 0.668033 -0.007133 3.871691 -0.007 1.644176 -0.008771 0.618676 -0.008153 4.16278 -0.008 0.65443 -0.006431 4.153504 -0.007 0.2265 0.593358 -0.009765 4.168909 -0.01
87
+ C C41 1 0.11145879 0.52015494 0.88251731 1 0.66821 0.012606 3.873517 0.013 1.644217 0.019403 0.618958 0.019048 4.164925 0.018 0.654794 0.01499 4.155521 0.015 0.226374 0.593532 0.022556 4.171351 0.02
88
+ C C42 1 0.38820988 0.02034219 0.11756653 1 0.668215 -0.013155 3.871417 -0.014 1.639407 -0.017778 0.61874 -0.017867 4.163689 -0.018 0.654721 -0.014971 4.153692 -0.016 0.225979 0.593063 -0.019255 4.170773 -0.02
89
+ C C43 1 0.61129056 0.47957479 0.61726337 1 0.669878 0.012658 3.871075 0.013 1.640674 0.019524 0.6205 0.019182 4.16247 0.018 0.656105 0.015162 4.153279 0.015 0.227361 0.59541 0.022488 4.168529 0.02
90
+ C C44 1 0.11155118 0.02027254 0.61720506 1 0.669819 0.007249 3.871395 0.007 1.641802 0.009215 0.62031 0.008661 4.162593 0.008 0.655979 0.006785 4.15342 0.007 0.22715 0.595156 0.010466 4.168515 0.009
91
+ C C45 1 0.88834419 0.48010237 0.11772510 1 0.668125 0.012267 3.872545 0.011 1.646922 0.021188 0.618267 0.02035 4.165225 0.017 0.653891 0.015221 4.155793 0.014 0.226121 0.593238 0.025606 4.171325 0.02
92
+ C C46 1 0.61162893 0.97986203 0.88260946 1 0.667427 -0.012698 3.873246 -0.013 1.644205 -0.019485 0.618209 -0.019126 4.164569 -0.018 0.654043 -0.01508 4.15521 -0.015 0.225924 0.592875 -0.022497 4.170786 -0.02
93
+ C C47 1 0.38847134 0.52001300 0.38242350 1 0.667284 0.012959 3.87288 0.013 1.645906 0.019961 0.617784 0.019655 4.164928 0.018 0.653392 0.015438 4.155719 0.015 0.225995 0.592606 0.02333 4.171113 0.02
94
+ C C48 1 0.80752161 0.82395862 0.29885705 1 -0.102163 -0.000872 3.73612 -0.001 -0.005394 -0.000915 -0.121294 -0.000769 3.985132 -0.001 -0.125251 -0.000645 4.001703 0.0 -0.075652 -0.119633 -0.000938 3.976838 -0.001
95
+ C C49 1 0.19293325 0.67605523 0.79888163 1 -0.101552 0.002371 3.73534 0.002 -0.012582 0.003598 -0.120481 0.002796 3.984028 0.002 -0.124472 0.002361 4.000703 0.002 -0.07527 -0.118783 0.00337 3.975738 0.003
96
+ C C50 1 0.30627668 0.17608275 0.20124733 1 -0.101515 -0.015136 3.734973 -0.014 0.028886 -0.011636 -0.120656 -0.008531 3.984637 -0.008 -0.124421 -0.010322 4.000417 -0.009 -0.076033 -0.119329 -0.006943 3.977356 -0.008
97
+ C C51 1 0.69293792 0.32385626 0.70102358 1 -0.101259 0.002034 3.735126 0.002 -0.014384 0.003557 -0.120165 0.002543 3.984162 0.002 -0.124107 0.001992 4.000449 0.002 -0.074863 -0.118467 0.003194 3.976161 0.002
98
+ C C52 1 0.19309678 0.17600101 0.70103211 1 -0.101783 0.000288 3.736777 0.0 0.055648 0.000747 -0.120546 0.00035 3.985726 0.0 -0.124519 0.000128 4.002108 0.0 -0.075099 -0.118784 0.000687 3.977451 0.0
99
+ C C53 1 0.80618042 0.32421349 0.20127928 1 -0.101457 -0.010685 3.736617 -0.01 0.034618 -0.004963 -0.119899 -0.003345 3.985084 -0.005 -0.12386 -0.005886 4.001443 -0.006 -0.075385 -0.118222 -0.000959 3.976841 -0.003
100
+ C C54 1 0.69293192 0.82393207 0.79899688 1 -0.101853 -0.002477 3.73537 -0.002 0.054647 -0.003629 -0.120608 -0.002839 3.98411 -0.002 -0.124695 -0.002419 4.000748 -0.002 -0.075129 -0.118828 -0.003378 3.975836 -0.003
101
+ C C55 1 0.30737623 0.67593865 0.29889153 1 -0.102379 0.00263 3.736398 0.002 -0.014032 0.003854 -0.121356 0.003001 3.985304 0.002 -0.12535 0.00252 4.001952 0.002 -0.075377 -0.119556 0.003667 3.976972 0.003
102
+ C C56 1 0.77392814 0.77690964 0.22543382 1 0.010046 0.000622 3.590693 0.001 0.305673 0.000487 -0.032251 0.000259 3.85726 0.0 -0.024665 0.00022 3.867212 0.0 0.041224 -0.038247 0.000362 3.852605 0.0
103
+ C C57 1 0.22648020 0.72318171 0.72549738 1 0.009503 -0.001329 3.591022 -0.001 0.337052 -0.001193 -0.0329 -0.000835 3.857393 -0.001 -0.025298 -0.000874 3.867419 -0.001 0.041316 -0.038924 -0.000878 3.852812 -0.001
104
+ C C58 1 0.27275315 0.22315902 0.27462632 1 0.009494 0.022741 3.589546 0.02 0.348957 0.029217 -0.033225 0.022915 3.857353 0.019 -0.025021 0.01929 3.866505 0.016 0.039991 -0.039838 0.027991 3.853676 0.022
105
+ C C59 1 0.72640050 0.27689023 0.77446778 1 0.009466 -0.001253 3.590971 -0.001 0.325845 -0.001155 -0.033122 -0.000855 3.857617 -0.001 -0.02545 -0.000866 3.867605 -0.001 0.040887 -0.039225 -0.000849 3.852975 -0.001
106
+ C C60 1 0.22656856 0.22298996 0.77449157 1 0.009648 -0.000497 3.591724 0.0 0.329088 0.000196 -0.032711 -5.7e-05 3.857933 0.0 -0.025157 -0.0003 3.868123 0.0 0.041386 -0.038579 0.000201 3.852992 0.0
107
+ C C61 1 0.77271757 0.27695082 0.27459951 1 0.009795 0.020066 3.589753 0.018 0.360152 0.027012 -0.032971 0.021187 3.856868 0.017 -0.025137 0.0173 3.866645 0.014 0.040609 -0.038979 0.026507 3.852107 0.02
108
+ C C62 1 0.72641795 0.77677654 0.72561184 1 0.009193 0.001451 3.590945 0.001 0.324157 0.001386 -0.033353 0.000998 3.857481 0.001 -0.025776 0.000981 3.86759 0.001 0.040876 -0.039304 0.001209 3.852746 0.001
109
+ C C63 1 0.27393254 0.72313323 0.22554396 1 0.010742 -0.00157 3.590631 -0.001 0.30483 -0.001368 -0.031959 -0.001007 3.857237 -0.001 -0.024384 -0.001031 3.867442 -0.001 0.041501 -0.037878 -0.001088 3.852347 -0.001
110
+ C C64 1 0.86492252 0.92788280 0.30207465 1 -0.029794 0.002088 3.715001 0.002 0.001145 0.001693 -0.019787 0.001254 3.954014 0.001 -0.019083 0.001131 3.969325 0.001 -0.005585 -0.021945 0.001422 3.946123 0.001
111
+ C C65 1 0.13528587 0.57214721 0.80201475 1 -0.02966 -0.000514 3.71244 0.0 0.008004 0.000551 -0.019783 -8e-05 3.951544 0.0 -0.019164 -0.00047 3.966867 0.0 -0.005857 -0.022126 0.00029 3.944147 0.0
112
+ C C66 1 0.36462292 0.07226669 0.19798369 1 -0.029947 0.022771 3.710879 0.019 -0.061772 0.031937 -0.020792 0.025458 3.951126 0.02 -0.019446 0.020246 3.965523 0.016 -0.006766 -0.024031 0.03286 3.945027 0.026
113
+ C C67 1 0.63518595 0.42768314 0.69779520 1 -0.031005 -0.000269 3.713808 0.0 0.004904 0.001022 -0.020964 0.000236 3.952908 0.0 -0.020097 -0.000228 3.968021 0.0 -0.006322 -0.023473 0.0007 3.9455 0.0
114
+ C C68 1 0.13569121 0.07209222 0.69779036 1 -0.029951 -0.001487 3.714496 -0.001 -0.067828 -0.000342 -0.019893 -0.000398 3.953485 -0.001 -0.019101 -0.00083 3.968657 -0.001 -0.005807 -0.022216 0.000207 3.945829 0.0
115
+ C C69 1 0.86409602 0.42809617 0.19819686 1 -0.029812 0.022287 3.712756 0.019 -0.06167 0.033966 -0.020192 0.025959 3.952067 0.02 -0.019081 0.019623 3.966994 0.016 -0.006306 -0.022807 0.034692 3.944635 0.027
116
+ C C70 1 0.63542789 0.92782368 0.80212044 1 -0.029906 0.000605 3.713109 0.0 -0.063757 -0.000426 -0.019708 0.000183 3.952 0.0 -0.019091 0.000535 3.967328 0.0 -0.005524 -0.022013 5e-05 3.9444 0.0
117
+ C C71 1 0.36467431 0.57203241 0.30195568 1 -0.029453 -0.000825 3.713629 -0.001 0.00389 0.000395 -0.019211 -0.000242 3.952537 0.0 -0.018472 -0.000679 3.967859 0.0 -0.005714 -0.021438 0.000167 3.944658 0.0
118
+ C C72 1 0.89075720 0.98055583 0.22884969 1 -0.102614 -0.001487 3.730265 -0.001 0.062155 -0.001333 -0.122769 -0.001102 3.986201 -0.001 -0.127342 -0.000984 4.004846 -0.001 -0.074086 -0.120301 -0.001225 3.97575 -0.001
119
+ C C73 1 0.10917077 0.51958860 0.72873293 1 -0.102574 0.002083 3.729134 0.002 0.059472 0.003465 -0.122789 0.002428 3.985232 0.002 -0.127075 0.002018 4.003287 0.002 -0.074356 -0.12069 0.002934 3.975616 0.003
120
+ C C74 1 0.39131261 0.01973291 0.27127957 1 -0.101266 -0.015671 3.727964 -0.014 0.059844 -0.012454 -0.12189 -0.009163 3.985307 -0.009 -0.125962 -0.010762 4.00249 -0.01 -0.07463 -0.120127 -0.007705 3.976655 -0.009
121
+ C C75 1 0.60917612 0.48034113 0.77101881 1 -0.101608 0.001927 3.730012 0.002 0.063433 0.003167 -0.122084 0.00221 3.986111 0.002 -0.12651 0.001845 4.00445 0.002 -0.073856 -0.119751 0.002611 3.976093 0.002
122
+ C C76 1 0.10972705 0.01937454 0.77097788 1 -0.102741 0.001491 3.730983 0.001 0.061551 0.001763 -0.122899 0.001627 3.987347 0.001 -0.12733 0.00127 4.005736 0.001 -0.073964 -0.120575 0.002152 3.977259 0.002
123
+ C C77 1 0.89070541 0.48053715 0.27151249 1 -0.102474 -0.011419 3.730359 -0.011 0.050935 -0.005679 -0.123188 -0.00434 3.987099 -0.005 -0.12742 -0.00674 4.004663 -0.006 -0.074337 -0.121148 -0.00204 3.977803 -0.004
124
+ C C78 1 0.60957723 0.98034223 0.72883180 1 -0.102708 -0.002225 3.730447 -0.002 0.061089 -0.003043 -0.12316 -0.002201 3.986812 -0.002 -0.127393 -0.001912 4.004816 -0.002 -0.074569 -0.121082 -0.002588 3.977204 -0.002
125
+ C C79 1 0.39050801 0.51950442 0.22865600 1 -0.102646 0.002349 3.730346 0.002 0.064389 0.003695 -0.122751 0.002665 3.985845 0.002 -0.127263 0.002119 4.004323 0.002 -0.07388 -0.120431 0.003428 3.975737 0.003
126
+ C C80 1 0.85839389 0.93113174 0.15595217 1 0.033552 0.001233 3.542712 0.001 0.345971 0.0007 -0.009506 0.000941 3.808207 0.0 -0.000649 0.001036 3.815679 0.001 0.051664 -0.016665 0.000847 3.805981 0.0
127
+ C C81 1 0.14146261 0.56910570 0.65587659 1 0.033078 -0.001429 3.54453 -0.001 0.32206 -8.4e-05 -0.010112 -0.000457 3.809889 0.0 -0.001 -0.000862 3.816879 0.0 0.051577 -0.017588 -8e-05 3.808277 0.0
128
+ C C82 1 0.35926787 0.06918017 0.34413103 1 0.032879 0.021529 3.544672 0.019 0.317327 0.027448 -0.011159 0.020947 3.811666 0.017 -0.001429 0.018029 3.817689 0.015 0.050411 -0.019207 0.025058 3.811077 0.02
129
+ C C83 1 0.64146094 0.43102711 0.84394116 1 0.032341 -0.001648 3.544752 -0.001 0.34189 -0.000988 -0.010705 -0.001143 3.810075 -0.001 -0.001821 -0.001438 3.817568 -0.001 0.051079 -0.01795 -0.000825 3.807897 -0.001
130
+ C C84 1 0.14188602 0.06875011 0.84391526 1 0.033361 -0.000268 3.543663 0.0 0.356893 -0.000291 -0.010077 9.4e-05 3.809216 0.0 -0.001185 0.000112 3.816783 0.0 0.051176 -0.017307 1.4e-05 3.806989 0.0
131
+ C C85 1 0.85867702 0.43088851 0.34431628 1 0.034055 0.018229 3.54479 0.016 0.349521 0.024323 -0.009255 0.018391 3.810685 0.015 0.000271 0.015169 3.817118 0.013 0.051195 -0.016988 0.022905 3.809438 0.018
132
+ C C86 1 0.64189951 0.93081268 0.65597731 1 0.032674 0.001955 3.544553 0.002 0.323478 0.00155 -0.010165 0.001446 3.809871 0.001 -0.001025 0.001603 3.816864 0.001 0.051462 -0.017617 0.001389 3.808164 0.001
133
+ C C87 1 0.35815633 0.56907314 0.15584115 1 0.033072 -0.002237 3.545236 -0.002 0.320524 -0.001581 -0.00949 -0.001576 3.81003 -0.001 -0.000492 -0.0018 3.817503 -0.001 0.051772 -0.016836 -0.001406 3.807915 -0.001
134
+ N N88 1 0.79632983 0.83107603 0.15565425 1 0.289288 4e-06 3.646895 0.0 -0.712359 -0.00015 0.3357 0.000219 3.908938 0.0 0.337371 0.000298 3.929227 0.0 -0.108319 0.333016 0.000103 3.894768 0.0
135
+ N N89 1 0.20375278 0.66912369 0.65566188 1 0.289519 0.000878 3.647566 0.001 -0.692315 0.002079 0.335567 0.001301 3.909877 0.001 0.337261 0.000984 3.930061 0.001 -0.109256 0.332838 0.001849 3.895803 0.002
136
+ N N90 1 0.29638029 0.16913295 0.34447201 1 0.288423 -0.009443 3.643408 -0.01 -0.680926 0.003135 0.334001 -0.000744 3.905725 0.0 0.335974 -0.006522 3.925842 -0.006 -0.110347 0.330871 0.005872 3.891788 0.007
137
+ N N91 1 0.70364200 0.33102427 0.84426797 1 0.289638 0.000751 3.646986 0.001 -0.711178 0.001767 0.335924 0.001106 3.90911 0.001 0.337591 0.000814 3.929432 0.001 -0.108383 0.333275 0.001553 3.894928 0.001
138
+ N N92 1 0.20394385 0.16881660 0.84425966 1 0.288943 0.001734 3.648197 0.002 -0.713309 0.002042 0.335417 0.001995 3.910498 0.002 0.337078 0.001672 3.930788 0.002 -0.108487 0.332833 0.002492 3.896291 0.003
139
+ N N93 1 0.79605469 0.33089200 0.34448572 1 0.288236 -0.005848 3.645722 -0.006 -0.716415 0.008493 0.334052 0.003642 3.90791 0.004 0.335862 -0.002713 3.928096 -0.002 -0.109824 0.33126 0.010986 3.893826 0.012
140
+ N N94 1 0.70388094 0.83079512 0.65576252 1 0.289706 -0.00078 3.648124 -0.001 -0.691846 -0.001508 0.335993 -0.000892 3.910259 -0.001 0.337733 -0.000714 3.930464 -0.001 -0.108664 0.33326 -0.001186 3.896136 -0.001
141
+ N N95 1 0.29625290 0.66911299 0.15568522 1 0.288904 0.001041 3.648053 0.001 -0.691292 0.002087 0.335224 0.001351 3.910152 0.001 0.336887 0.001006 3.930428 0.001 -0.108844 0.332528 0.00201 3.895938 0.002
142
+ Cl Cl96 1 0.60862873 0.65968057 0.95345534 1 -0.556548 0.012023 1.019122 0.009 -0.711345 0.018627 -0.49847 0.013243 1.324319 0.009 -0.52752 0.010408 1.297643 0.006 -0.215727 -0.470507 0.016652 1.341961 0.012
143
+ Cl Cl97 1 0.39100679 0.84036323 0.45326976 1 -0.556382 -0.012037 1.019898 -0.009 -0.711699 -0.017752 -0.498055 -0.012936 1.325146 -0.008 -0.527273 -0.010442 1.298454 -0.006 -0.215376 -0.469968 -0.015813 1.34279 -0.011
144
+ Cl Cl98 1 0.10973577 0.34083559 0.54691231 1 -0.557912 0.075374 1.012749 0.042 -0.712982 0.121188 -0.499181 0.097519 1.315785 0.048 -0.52853 0.086671 1.289778 0.04 -0.216311 -0.471344 0.107511 1.332664 0.056
145
+ Cl Cl99 1 0.89014276 0.15975833 0.04666990 1 -0.556278 -0.011808 1.020438 -0.009 -0.711984 -0.018147 -0.498041 -0.012957 1.325708 -0.008 -0.527214 -0.010355 1.299022 -0.006 -0.215415 -0.469932 -0.016008 1.343304 -0.012
146
+ Cl Cl100 1 0.39100402 0.34027044 0.04657873 1 -0.556959 0.011333 1.019401 0.009 -0.712397 0.017773 -0.498827 0.012551 1.324325 0.008 -0.527876 0.009743 1.297675 0.006 -0.215859 -0.470828 0.01594 1.341887 0.011
147
+ Cl Cl101 1 0.60970003 0.15900704 0.54690254 1 -0.558225 0.07549 1.011778 0.042 -0.713415 0.12111 -0.49964 0.097656 1.314725 0.048 -0.528949 0.086826 1.288771 0.04 -0.216598 -0.471712 0.107489 1.331506 0.056
148
+ Cl Cl102 1 0.89079879 0.65961808 0.45332045 1 -0.556344 0.011767 1.020049 0.009 -0.711983 0.018391 -0.497992 0.013039 1.325145 0.009 -0.527106 0.010247 1.298437 0.006 -0.215444 -0.470122 0.016306 1.342871 0.012
149
+ Cl Cl103 1 0.10924842 0.84039654 0.95334910 1 -0.556376 -0.01174 1.01939 -0.009 -0.711639 -0.017896 -0.498093 -0.01281 1.324253 -0.008 -0.527061 -0.010212 1.297522 -0.006 -0.215639 -0.470372 -0.015832 1.342025 -0.011
150
+ O O104 1 0.89920326 0.07788483 0.38207854 1 -0.639615 0.02648 2.081768 0.014 -1.203162 0.039518 -0.581689 0.027955 2.355034 0.012 -0.612598 0.026442 2.34326 0.011 -0.307922 -0.557475 0.029678 2.36192 0.015
151
+ O O105 1 0.10137781 0.42203968 0.88189497 1 -0.638516 0.039012 2.077741 0.029 -1.204828 0.064224 -0.580914 0.046839 2.350454 0.034 -0.611541 0.04141 2.33847 0.028 -0.307507 -0.557183 0.051972 2.357809 0.039
152
+ O O106 1 0.39885183 0.92220226 0.11813755 1 -0.638821 -0.03761 2.077717 -0.027 -1.200647 -0.060955 -0.581671 -0.044389 2.351401 -0.031 -0.612085 -0.039963 2.339155 -0.026 -0.308452 -0.558036 -0.047896 2.359004 -0.035
153
+ O O107 1 0.60104895 0.57765233 0.61778742 1 -0.638861 0.039128 2.078137 0.029 -1.198436 0.064203 -0.580702 0.046909 2.350765 0.034 -0.611643 0.041514 2.339045 0.028 -0.307194 -0.55654 0.051926 2.357743 0.039
154
+ O O108 1 0.10159456 0.92216869 0.61758843 1 -0.639062 -0.026345 2.080194 -0.014 -1.201487 -0.037715 -0.58077 -0.027464 2.353631 -0.012 -0.611947 -0.026207 2.341874 -0.01 -0.307025 -0.556315 -0.028562 2.360616 -0.013
155
+ O O109 1 0.89841425 0.57821302 0.11836737 1 -0.638212 0.040646 2.075737 0.031 -1.20884 0.067742 -0.580702 0.049483 2.349361 0.037 -0.611337 0.043144 2.337557 0.03 -0.307129 -0.55677 0.056015 2.356348 0.044
156
+ O O110 1 0.60128794 0.07796277 0.88198651 1 -0.638138 -0.03911 2.078697 -0.029 -1.204408 -0.064213 -0.580456 -0.046856 2.351249 -0.034 -0.611169 -0.041542 2.339284 -0.028 -0.30703 -0.556506 -0.051686 2.358503 -0.039
157
+ O O111 1 0.39881429 0.42188929 0.38173400 1 -0.638864 0.039072 2.077985 0.029 -1.20873 0.065915 -0.581007 0.047205 2.350915 0.034 -0.611802 0.041627 2.339343 0.029 -0.307232 -0.556964 0.052718 2.357682 0.04
158
+ O O112 1 0.89096982 0.92367992 0.44503486 1 -0.627568 -0.031004 2.130795 -0.014 -1.229548 -0.050119 -0.569447 -0.036479 2.415931 -0.016 -0.598527 -0.032872 2.399322 -0.012 -0.304898 -0.547917 -0.040854 2.427262 -0.021
159
+ O O113 1 0.10893715 0.57624022 0.94497354 1 -0.628594 0.034038 2.131283 0.018 -1.226832 0.059351 -0.570522 0.043076 2.416542 0.024 -0.599782 0.03781 2.399959 0.018 -0.305228 -0.548895 0.048969 2.428032 0.03
160
+ O O114 1 0.38999715 0.07630850 0.05501408 1 -0.628395 -0.032265 2.130044 -0.016 -1.228183 -0.055651 -0.571002 -0.04026 2.416021 -0.02 -0.599844 -0.035934 2.399054 -0.016 -0.306106 -0.549711 -0.044805 2.427704 -0.025
161
+ O O115 1 0.60871396 0.42342391 0.55481501 1 -0.629842 0.033975 2.131498 0.019 -1.231202 0.06066 -0.572065 0.043286 2.416733 0.024 -0.601115 0.037734 2.400331 0.019 -0.305987 -0.550519 0.049655 2.427699 0.031
162
+ O O116 1 0.10828726 0.07651108 0.55485674 1 -0.629201 0.031221 2.13181 0.015 -1.230064 0.052497 -0.571159 0.037508 2.416665 0.018 -0.600436 0.033249 2.400679 0.013 -0.305332 -0.549483 0.042791 2.427512 0.024
163
+ O O117 1 0.89176891 0.42414038 0.05523204 1 -0.62851 0.035942 2.132003 0.021 -1.224091 0.063489 -0.570705 0.046347 2.41782 0.027 -0.59971 0.039915 2.401279 0.021 -0.305417 -0.549363 0.05399 2.429157 0.036
164
+ O O118 1 0.60922403 0.92383789 0.94508523 1 -0.628519 -0.034103 2.131067 -0.018 -1.227825 -0.059306 -0.570483 -0.043083 2.416523 -0.024 -0.599815 -0.037886 2.399955 -0.018 -0.305102 -0.54868 -0.048843 2.427762 -0.03
165
+ O O119 1 0.39068595 0.57594375 0.44495516 1 -0.62724 0.034055 2.131587 0.018 -1.22445 0.059885 -0.569727 0.043433 2.417443 0.024 -0.598701 0.038018 2.400789 0.018 -0.304811 -0.548328 0.04952 2.428852 0.031
166
+ O O120 1 0.74683175 0.78570354 0.08616015 1 -0.572108 -0.000886 1.986406 -0.002 -0.717096 -0.003834 -0.511381 -0.002873 2.275239 -0.005 -0.540954 -0.001676 2.266424 -0.003 -0.217105 -0.488788 -0.004214 2.281197 -0.006
167
+ O O121 1 0.25306078 0.71458233 0.58619422 1 -0.572067 0.001308 1.985358 0.003 -0.716153 0.005297 -0.511425 0.00406 2.274476 0.006 -0.540971 0.002348 2.265548 0.004 -0.217058 -0.488813 0.006111 2.280535 0.008
168
+ O O122 1 0.24721924 0.21437209 0.41406155 1 -0.572434 0.040456 1.995515 0.016 -0.714733 0.058799 -0.511109 0.04685 2.28604 0.015 -0.540464 0.046719 2.276646 0.017 -0.216896 -0.488948 0.047849 2.292461 0.015
169
+ O O123 1 0.75261102 0.28568584 0.91377243 1 -0.572043 0.001406 1.985731 0.003 -0.715616 0.005393 -0.511217 0.004089 2.274492 0.006 -0.54113 0.002394 2.265891 0.004 -0.216525 -0.488291 0.006067 2.280235 0.008
170
+ O O124 1 0.25301463 0.21420978 0.91376705 1 -0.571664 -0.000293 1.985297 -0.001 -0.715777 -0.002687 -0.510986 -0.001992 2.274 -0.004 -0.540862 -0.001146 2.265344 -0.003 -0.21665 -0.488224 -0.002907 2.28 -0.005
171
+ O O125 1 0.74684338 0.28543646 0.41398538 1 -0.57275 0.042194 1.99429 0.018 -0.716251 0.063035 -0.511779 0.050172 2.284514 0.019 -0.541099 0.048864 2.275414 0.02 -0.217328 -0.489787 0.052583 2.290803 0.021
172
+ O O126 1 0.75302775 0.78530514 0.58631727 1 -0.57212 -0.001065 1.984928 -0.003 -0.715728 -0.004625 -0.511826 -0.003566 2.274092 -0.006 -0.541534 -0.002034 2.265365 -0.004 -0.217182 -0.489107 -0.005451 2.280011 -0.008
173
+ O O127 1 0.24686605 0.71461218 0.08627678 1 -0.571751 0.001276 1.985505 0.003 -0.71596 0.005359 -0.510968 0.004168 2.274209 0.006 -0.540606 0.002298 2.265451 0.004 -0.216869 -0.488263 0.006548 2.280263 0.009
qmof_database/relaxed_structures/qmof-62f1dcc.cif ADDED
@@ -0,0 +1,118 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Na2MgH24(C5O6)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.26269423
5
+ _cell_length_b 10.28973791
6
+ _cell_length_c 10.52701083
7
+ _cell_angle_alpha 85.62181401
8
+ _cell_angle_beta 69.86140578
9
+ _cell_angle_gamma 76.88271799
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Na2MgH24(C5O6)4
12
+ _chemical_formula_sum 'Na2 Mg1 H24 C20 O24'
13
+ _cell_volume 719.32649628
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
+ Na Na0 1 0.30210381 0.64011179 0.99957796 1 0 0.90632 0 0.378057 0 0 0.87036 0 0.520199 0 0 0.880093 0 0.498211 0 0 0.687536 0.862997 0 0.536393 0
49
+ Na Na1 1 0.69789631 0.35989497 0.00041959 1 0 0.90633 0 0.378033 0 0 0.870341 0 0.520196 0 0 0.880089 0 0.498201 0 0 0.68752 0.862981 0 0.536391 0
50
+ Mg Mg2 1 0.99999669 0.00000060 0.00000092 1 0 1.55726 0 1.038705 0 0 1.455754 0 1.285205 0 0 1.475277 0 1.252589 0 0 0.801661 1.441846 0 1.308227 0
51
+ H H3 1 0.37285524 0.49902653 0.25472507 1 0 0.111288 0 0.96908 0 0 0.118717 0 1.03186 0 0 0.123481 0 1.028893 0 0 0.119223 0.11501 0 1.034709 0
52
+ H H4 1 0.62714874 0.50097125 0.74527151 1 0 0.111322 0 0.969012 0 0 0.118746 0 1.031807 0 0 0.123513 0 1.028834 0 0 0.119214 0.115035 0 1.034654 0
53
+ H H5 1 0.12601010 0.50027455 0.74824597 1 0 0.11278 0 0.969337 0 0 0.117767 0 1.034629 0 0 0.123513 0 1.029449 0 0 0.115911 0.113573 0 1.038584 0
54
+ H H6 1 0.87399461 0.49972025 0.25175675 1 0 0.112781 0 0.96936 0 0 0.117786 0 1.034635 0 0 0.123531 0 1.029457 0 0 0.115944 0.113593 0 1.038586 0
55
+ H H7 1 0.92570291 0.83358295 0.51818355 1 0 0.393956 0 0.926236 0 0 0.360223 0 0.997757 0 0 0.373414 0 0.979865 0 0 0.298578 0.351066 0 1.010168 0
56
+ H H8 1 0.55592547 0.16571000 0.51915264 1 0 0.394198 0 0.925753 0 0 0.360447 0 0.99731 0 0 0.373592 0 0.979464 0 0 0.298431 0.351214 0 1.00984 0
57
+ H H9 1 0.07431566 0.16641586 0.48182013 1 0 0.394011 0 0.926041 0 0 0.360272 0 0.997654 0 0 0.373466 0 0.979757 0 0 0.298597 0.351118 0 1.010062 0
58
+ H H10 1 0.44405869 0.83428176 0.48084963 1 0 0.394202 0 0.92583 0 0 0.360468 0 0.997295 0 0 0.373608 0 0.979458 0 0 0.298444 0.351233 0 1.009826 0
59
+ H H11 1 0.31489773 0.88448843 0.07858730 1 0 0.445241 0 0.820563 0 0 0.418649 0 0.8807 0 0 0.428642 0 0.865788 0 0 0.324075 0.41142 0 0.891546 0
60
+ H H12 1 0.60810053 0.11806849 0.08137024 1 0 0.444655 0 0.82316 0 0 0.416557 0 0.885851 0 0 0.426833 0 0.870488 0 0 0.321472 0.409162 0 0.89695 0
61
+ H H13 1 0.68508005 0.11550732 0.92141714 1 0 0.445218 0 0.82057 0 0 0.418612 0 0.880748 0 0 0.428605 0 0.865837 0 0 0.324045 0.411383 0 0.891594 0
62
+ H H14 1 0.39189672 0.88194029 0.91864278 1 0 0.44466 0 0.823135 0 0 0.416586 0 0.885815 0 0 0.426854 0 0.870457 0 0 0.321521 0.40919 0 0.896915 0
63
+ H H15 1 0.34396675 0.36767076 0.92131188 1 0 0.433467 0 0.864682 0 0 0.405197 0 0.924004 0 0 0.41476 0 0.909818 0 0 0.298654 0.398229 0 0.93435 0
64
+ H H16 1 0.73537120 0.63208204 0.92036551 1 0 0.432859 0 0.865463 0 0 0.404591 0 0.924824 0 0 0.414149 0 0.910669 0 0 0.297947 0.397734 0 0.935049 0
65
+ H H17 1 0.65603752 0.63233701 0.07868705 1 0 0.433357 0 0.864819 0 0 0.405089 0 0.924139 0 0 0.41465 0 0.909957 0 0 0.298612 0.398122 0 0.934483 0
66
+ H H18 1 0.26462549 0.36792073 0.07963678 1 0 0.432917 0 0.865374 0 0 0.404659 0 0.924721 0 0 0.41422 0 0.910562 0 0 0.29796 0.397802 0 0.934946 0
67
+ H H19 1 0.78925325 0.06604957 0.26569229 1 0 0.439614 0 0.861057 0 0 0.404615 0 0.929036 0 0 0.416278 0 0.911916 0 0 0.296793 0.396314 0 0.941242 0
68
+ H H20 1 0.94784151 0.93316431 0.26524902 1 0 0.44092 0 0.859391 0 0 0.405808 0 0.927535 0 0 0.417521 0 0.910321 0 0 0.297134 0.397468 0 0.939813 0
69
+ H H21 1 0.21073963 0.93395220 0.73431121 1 0 0.43954 0 0.861191 0 0 0.404558 0 0.929121 0 0 0.416217 0 0.912008 0 0 0.296721 0.396261 0 0.941316 0
70
+ H H22 1 0.05216432 0.06684846 0.73474966 1 0 0.440871 0 0.859459 0 0 0.405751 0 0.927613 0 0 0.417463 0 0.910403 0 0 0.297109 0.397414 0 0.939887 0
71
+ H H23 1 0.04141999 0.22564648 0.08040337 1 0 0.441236 0 0.857278 0 0 0.408813 0 0.922568 0 0 0.419343 0 0.906945 0 0 0.305675 0.401397 0 0.933569 0
72
+ H H24 1 0.87891750 0.77429671 0.07978521 1 0 0.440741 0 0.857797 0 0 0.408093 0 0.923433 0 0 0.41863 0 0.907791 0 0 0.305732 0.400626 0 0.934548 0
73
+ H H25 1 0.95857620 0.77435329 0.91959598 1 0 0.44129 0 0.857198 0 0 0.408837 0 0.922546 0 0 0.419367 0 0.90692 0 0 0.305676 0.401421 0 0.933548 0
74
+ H H26 1 0.12108232 0.22570805 0.92021328 1 0 0.440737 0 0.857791 0 0 0.40807 0 0.923459 0 0 0.418611 0 0.907812 0 0 0.305715 0.400602 0 0.934579 0
75
+ C C27 1 0.31804323 0.49929303 0.36460325 1 0 -0.075054 0 3.710425 0 0 -0.108636 0 3.962089 0 0 -0.111102 0 3.983166 0 0 -0.073762 -0.107137 0 3.948642 0
76
+ C C28 1 0.68195741 0.50070074 0.63539065 1 0 -0.075059 0 3.710493 0 0 -0.108644 0 3.962159 0 0 -0.111108 0 3.983235 0 0 -0.073684 -0.10714 0 3.948706 0
77
+ C C29 1 0.18103567 0.50005445 0.63839871 1 0 -0.06215 0 3.715607 0 0 -0.101087 0 3.975695 0 0 -0.101947 0 3.995607 0 0 -0.075089 -0.100455 0 3.962465 0
78
+ C C30 1 0.81895055 0.49993731 0.36160296 1 0 -0.062105 0 3.715589 0 0 -0.101036 0 3.975664 0 0 -0.101891 0 3.995574 0 0 -0.07506 -0.100397 0 3.96244 0
79
+ C C31 1 0.11119302 0.61428781 0.57329643 1 0 -0.087296 0 3.685841 0 0 -0.07493 0 3.93343 0 0 -0.0805 0 3.955687 0 0 -0.00769 -0.071067 0 3.918303 0
80
+ C C32 1 0.31579480 0.38542537 0.57352231 1 0 -0.086926 0 3.683177 0 0 -0.075335 0 3.931423 0 0 -0.080877 0 3.95368 0 0 -0.008019 -0.071559 0 3.916378 0
81
+ C C33 1 0.88882147 0.38570599 0.42669678 1 0 -0.087107 0 3.685626 0 0 -0.074737 0 3.933129 0 0 -0.080301 0 3.955379 0 0 -0.00763 -0.070902 0 3.918046 0
82
+ C C34 1 0.68420266 0.61457339 0.42647609 1 0 -0.086887 0 3.683137 0 0 -0.075381 0 3.931422 0 0 -0.080929 0 3.953684 0 0 -0.008017 -0.071602 0 3.916373 0
83
+ C C35 1 0.18624058 0.61490258 0.42962144 1 0 -0.063765 0 3.671443 0 0 -0.05203 0 3.913917 0 0 -0.055898 0 3.935187 0 0 -0.004189 -0.049373 0 3.899548 0
84
+ C C36 1 0.38480232 0.38408438 0.42978850 1 0 -0.064146 0 3.672201 0 0 -0.052566 0 3.915991 0 0 -0.056486 0 3.937313 0 0 -0.004144 -0.050043 0 3.901723 0
85
+ C C37 1 0.81375942 0.38509818 0.57037670 1 0 -0.063998 0 3.671063 0 0 -0.052281 0 3.913581 0 0 -0.056156 0 3.934857 0 0 -0.004303 -0.049616 0 3.899216 0
86
+ C C38 1 0.61519428 0.61590941 0.57021534 1 0 -0.063973 0 3.672271 0 0 -0.05238 0 3.916054 0 0 -0.056297 0 3.937373 0 0 -0.004146 -0.049858 0 3.901787 0
87
+ C C39 1 0.14110052 0.72684978 0.33445895 1 0 0.669526 0 3.870146 0 0 0.614092 0 4.177624 0 0 0.646819 0 4.170569 0 0 0.223486 0.591937 0 4.181615 0
88
+ C C40 1 0.52515220 0.27163085 0.33492020 1 0 0.669041 0 3.873792 0 0 0.612935 0 4.181816 0 0 0.645665 0 4.174746 0 0 0.224028 0.590819 0 4.185711 0
89
+ C C41 1 0.85890591 0.27314901 0.66554222 1 0 0.669632 0 3.86997 0 0 0.614182 0 4.177451 0 0 0.64691 0 4.170392 0 0 0.223524 0.592034 0 4.181438 0
90
+ C C42 1 0.47485803 0.72835594 0.66507222 1 0 0.668896 0 3.873627 0 0 0.612785 0 4.181676 0 0 0.645514 0 4.174611 0 0 0.223949 0.590663 0 4.185574 0
91
+ C C43 1 0.96226529 0.72148726 0.67122176 1 0 0.674236 0 3.799067 0 0 0.612532 0 4.115293 0 0 0.645997 0 4.106878 0 0 0.240034 0.58986 0 4.120423 0
92
+ C C44 1 0.36583545 0.27852494 0.67176311 1 0 0.674791 0 3.795926 0 0 0.614335 0 4.110392 0 0 0.647812 0 4.101932 0 0 0.241909 0.591593 0 4.115595 0
93
+ C C45 1 0.03774382 0.27851253 0.32877785 1 0 0.674079 0 3.799328 0 0 0.612467 0 4.11541 0 0 0.645935 0 4.106994 0 0 0.240086 0.589803 0 4.120537 0
94
+ C C46 1 0.63417386 0.72147186 0.32823875 1 0 0.674584 0 3.795927 0 0 0.614283 0 4.110206 0 0 0.647758 0 4.101751 0 0 0.241953 0.591543 0 4.115408 0
95
+ O O47 1 0.24302078 0.71571411 0.21112001 1 0 -0.666016 0 1.954781 0 0 -0.621762 0 2.193053 0 0 -0.643837 0 2.182012 0 0 -0.383667 -0.60599 0 2.200295 0
96
+ O O48 1 0.54663134 0.28204209 0.21148257 1 0 -0.66696 0 1.961546 0 0 -0.621139 0 2.199016 0 0 -0.643448 0 2.188032 0 0 -0.382109 -0.605271 0 2.206303 0
97
+ O O49 1 0.75698017 0.28428266 0.78887553 1 0 -0.66605 0 1.954894 0 0 -0.621784 0 2.193164 0 0 -0.643865 0 2.182129 0 0 -0.38367 -0.606008 0 2.200396 0
98
+ O O50 1 0.45337684 0.71796270 0.78852224 1 0 -0.667 0 1.96137 0 0 -0.621196 0 2.198842 0 0 -0.643504 0 2.187855 0 0 -0.38215 -0.605323 0 2.206124 0
99
+ O O51 1 0.87552654 0.83149043 0.62833325 1 0 -0.506509 0 2.074337 0 0 -0.458545 0 2.284835 0 0 -0.47969 0 2.2676 0 0 -0.306628 -0.444336 0 2.296712 0
100
+ O O52 1 0.49539652 0.16822825 0.62909170 1 0 -0.506203 0 2.073036 0 0 -0.459192 0 2.283399 0 0 -0.480293 0 2.266111 0 0 -0.307178 -0.444731 0 2.295333 0
101
+ O O53 1 0.12447824 0.16850835 0.37166368 1 0 -0.506527 0 2.074391 0 0 -0.458587 0 2.284898 0 0 -0.479738 0 2.267676 0 0 -0.306637 -0.444375 0 2.296769 0
102
+ O O54 1 0.50458833 0.83176752 0.37091741 1 0 -0.506093 0 2.072983 0 0 -0.459149 0 2.283264 0 0 -0.480252 0 2.265982 0 0 -0.307187 -0.444687 0 2.295198 0
103
+ O O55 1 0.99728476 0.82809155 0.38346370 1 0 -0.594225 0 2.064241 0 0 -0.52786 0 2.271525 0 0 -0.553734 0 2.258948 0 0 -0.297858 -0.510005 0 2.280051 0
104
+ O O56 1 0.61987657 0.17074047 0.38410267 1 0 -0.593196 0 2.063343 0 0 -0.526608 0 2.270687 0 0 -0.552304 0 2.25805 0 0 -0.297447 -0.508762 0 2.279226 0
105
+ O O57 1 0.00274088 0.17192126 0.61653862 1 0 -0.594271 0 2.064213 0 0 -0.527872 0 2.271501 0 0 -0.553744 0 2.258922 0 0 -0.297874 -0.510041 0 2.280054 0
106
+ O O58 1 0.38010036 0.82925226 0.61589623 1 0 -0.59322 0 2.063035 0 0 -0.526596 0 2.270299 0 0 -0.552288 0 2.257668 0 0 -0.29739 -0.508749 0 2.278835 0
107
+ O O59 1 0.92360736 0.69922814 0.79532812 1 0 -0.612269 0 2.041009 0 0 -0.550419 0 2.264372 0 0 -0.572921 0 2.252003 0 0 -0.289388 -0.534607 0 2.272599 0
108
+ O O60 1 0.27974721 0.30126892 0.79580497 1 0 -0.61292 0 2.041011 0 0 -0.550608 0 2.26287 0 0 -0.573153 0 2.250529 0 0 -0.289435 -0.534785 0 2.271286 0
109
+ O O61 1 0.07639250 0.30076164 0.20466637 1 0 -0.612133 0 2.040889 0 0 -0.550372 0 2.264222 0 0 -0.572884 0 2.251862 0 0 -0.289424 -0.534557 0 2.272441 0
110
+ O O62 1 0.72027073 0.69873387 0.20418773 1 0 -0.61286 0 2.040868 0 0 -0.550641 0 2.262719 0 0 -0.57317 0 2.250369 0 0 -0.289495 -0.534829 0 2.271139 0
111
+ O O63 1 0.30079088 0.93492563 0.99839684 1 0 -0.876553 0 1.817046 0 0 -0.823778 0 1.987376 0 0 -0.839318 0 1.9536 0 0 -0.588138 -0.812959 0 2.011566 0
112
+ O O64 1 0.69919343 0.06507812 0.00161167 1 0 -0.87653 0 1.81708 0 0 -0.8237 0 1.987417 0 0 -0.83926 0 1.953614 0 0 -0.588017 -0.812878 0 2.011604 0
113
+ O O65 1 0.35150363 0.40890818 0.00052279 1 0 -0.925866 0 1.742754 0 0 -0.886489 0 1.913322 0 0 -0.901916 0 1.880173 0 0 -0.701511 -0.875558 0 1.937427 0
114
+ O O66 1 0.64849494 0.59109858 0.99947924 1 0 -0.925687 0 1.742868 0 0 -0.886322 0 1.913485 0 0 -0.901753 0 1.880346 0 0 -0.701469 -0.87539 0 1.937585 0
115
+ O O67 1 0.89976176 0.99991970 0.20368909 1 0 -0.945083 0 1.809492 0 0 -0.882848 0 1.99999 0 0 -0.901712 0 1.9649 0 0 -0.63674 -0.869225 0 2.024777 0
116
+ O O68 1 0.10024682 0.00008408 0.79630828 1 0 -0.944953 0 1.809634 0 0 -0.882727 0 2.000179 0 0 -0.90159 0 1.965091 0 0 -0.636655 -0.869105 0 2.02496 0
117
+ O O69 1 0.01128090 0.20350822 0.00030747 1 0 -0.958455 0 1.851149 0 0 -0.907843 0 2.042417 0 0 -0.925105 0 2.00843 0 0 -0.644512 -0.895542 0 2.066206 0
118
+ O O70 1 0.98871334 0.79649753 0.99969189 1 0 -0.95851 0 1.851077 0 0 -0.907899 0 2.042351 0 0 -0.925157 0 2.008363 0 0 -0.644557 -0.895599 0 2.066137 0
qmof_database/relaxed_structures/qmof-68488a6.cif ADDED
@@ -0,0 +1,159 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH7C7(NO)3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 10.21204656
5
+ _cell_length_b 14.12224495
6
+ _cell_length_c 14.12174015
7
+ _cell_angle_alpha 114.39233925
8
+ _cell_angle_beta 103.95331587
9
+ _cell_angle_gamma 103.94561831
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH7C7(NO)3
12
+ _chemical_formula_sum 'Zn6 H42 C42 N18 O18'
13
+ _cell_volume 1661.06850155
14
+ _cell_formula_units_Z 6
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_pbe_bader_charge
28
+ _atom_site_pbe_bader_spin_density
29
+ _atom_site_pbe_cm5_charge
30
+ _atom_site_pbe_ddec_charge
31
+ _atom_site_pbe_ddec_spin_density
32
+ _atom_site_pbe_ddec_sum_bond_order
33
+ _atom_site_pbe_magmom
34
+ Zn Zn0 1 0.48504864 0.38238791 0.66838899 1 1.260708 0 0.722917 0.762958 0 2.46293 0
35
+ Zn Zn1 1 0.81645900 0.33145033 0.71404599 1 1.257879 0 0.722527 0.762002 0 2.464257 0
36
+ Zn Zn2 1 0.10259423 0.28596004 0.61753765 1 1.263597 0 0.723164 0.76279 0 2.461632 0
37
+ Zn Zn3 1 0.31752570 0.71265070 0.32513577 1 1.261904 0 0.724332 0.76258 0 2.45714 0
38
+ Zn Zn4 1 0.99260946 0.67497777 0.38754016 1 1.264356 0 0.72393 0.761761 0 2.458347 0
39
+ Zn Zn5 1 0.60485428 0.61241563 0.28728927 1 1.265661 0 0.724505 0.762805 0 2.457216 0
40
+ H H6 1 0.08108907 0.10865944 0.28784123 1 0.090794 0 0.12067 0.087466 0 0.95649 0
41
+ H H7 1 0.79281193 0.71188022 0.82083294 1 0.092373 0 0.12163 0.089272 0 0.955744 0
42
+ H H8 1 0.97182155 0.17910625 0.89098965 1 0.088737 0 0.121718 0.088108 0 0.956961 0
43
+ H H9 1 0.23699509 0.00530209 0.32914287 1 0.034838 0 0.095795 0.13865 0 0.987751 0
44
+ H H10 1 0.90707056 0.67083890 0.67595063 1 0.075203 0 0.096045 0.139158 0 0.988364 0
45
+ H H11 1 0.23080286 0.32411321 0.99497142 1 0.043359 0 0.096469 0.138962 0 0.988474 0
46
+ H H12 1 0.22473298 0.00462496 0.20092434 1 0.031438 0 0.097622 0.13976 0 0.986222 0
47
+ H H13 1 0.02300378 0.79905111 0.80356728 1 0.030847 0 0.097811 0.139929 0 0.985922 0
48
+ H H14 1 0.21940551 0.19664613 0.99575276 1 0.044582 0 0.097688 0.13993 0 0.986387 0
49
+ H H15 1 0.38621904 0.09782565 0.32503208 1 0.020708 0 0.094267 0.131381 0 1.013458 0
50
+ H H16 1 0.06069404 0.67506629 0.77247489 1 0.046804 0 0.094889 0.132242 0 1.012308 0
51
+ H H17 1 0.28824743 0.22774194 0.90288024 1 0.053638 0 0.095304 0.132608 0 1.012867 0
52
+ H H18 1 0.34947890 0.24770762 0.28610336 1 0.486698 0 0.308077 0.279997 0 0.972764 0
53
+ H H19 1 0.06328411 0.71372914 0.96136627 1 0.498156 0 0.308884 0.280183 0 0.971341 0
54
+ H H20 1 0.10184976 0.03852633 0.75245816 1 0.504855 0 0.308071 0.277976 0 0.973394 0
55
+ H H21 1 0.45263571 0.37565410 0.24690353 1 0.202897 0 0.12167 0.120113 0 1.080978 0
56
+ H H22 1 0.20602292 0.75335429 0.12898155 1 0.198387 0 0.122031 0.120089 0 1.079268 0
57
+ H H23 1 0.07706143 0.87092859 0.62444919 1 0.175805 0 0.121722 0.119807 0 1.080799 0
58
+ H H24 1 0.09384183 0.48186611 0.28370104 1 0.156127 0 0.116261 0.109269 0 1.051431 0
59
+ H H25 1 0.81009817 0.71622415 0.19793630 1 0.154922 0 0.117796 0.112626 0 1.049178 0
60
+ H H26 1 0.61215656 0.80199560 0.51800409 1 0.158175 0 0.117569 0.112774 0 1.048862 0
61
+ H H27 1 0.70129110 0.88270584 0.20818739 1 0.064524 0 0.125207 0.088317 0 0.928808 0
62
+ H H28 1 0.49356285 0.79207611 0.67474744 1 0.07716 0 0.125939 0.089817 0 0.92857 0
63
+ H H29 1 0.81894350 0.32533010 0.11750522 1 0.077436 0 0.126215 0.08948 0 0.929392 0
64
+ H H30 1 0.58478359 0.00612670 0.30294060 1 0.051638 0 0.089639 0.128327 0 1.005928 0
65
+ H H31 1 0.28225004 0.69699198 0.70321948 1 0.062645 0 0.089374 0.128012 0 1.00598 0
66
+ H H32 1 0.57895008 0.29651768 0.99377837 1 0.056554 0 0.089213 0.127273 0 1.006916 0
67
+ H H33 1 0.57661632 0.00173900 0.17377383 1 0.032765 0 0.091248 0.132397 0 0.993828 0
68
+ H H34 1 0.40304625 0.82622237 0.82801949 1 0.048887 0 0.091634 0.133114 0 0.99282 0
69
+ H H35 1 0.57543079 0.17188023 0.99836843 1 0.05445 0 0.091741 0.133488 0 0.991951 0
70
+ H H36 1 0.41749598 0.92539573 0.18218332 1 0.057247 0 0.091191 0.131272 0 1.035662 0
71
+ H H37 1 0.23539660 0.81757162 0.74311353 1 0.059229 0 0.091685 0.131278 0 1.034431 0
72
+ H H38 1 0.49234070 0.25654100 0.07447967 1 0.08055 0 0.091275 0.131493 0 1.037078 0
73
+ H H39 1 0.61009266 0.75159602 0.03130333 1 0.50841 0 0.30114 0.274216 0 1.012929 0
74
+ H H40 1 0.57870819 0.96885539 0.72039402 1 0.510893 0 0.30189 0.276567 0 1.011698 0
75
+ H H41 1 0.85853093 0.27984926 0.24873639 1 0.516943 0 0.302474 0.277965 0 1.009518 0
76
+ H H42 1 0.57692949 0.62440904 0.86252043 1 0.150317 0 0.119277 0.114883 0 1.067657 0
77
+ H H43 1 0.71392848 0.13715398 0.76154885 1 0.166527 0 0.118741 0.113818 0 1.066366 0
78
+ H H44 1 0.95264879 0.23880191 0.37587392 1 0.164685 0 0.119367 0.115433 0 1.066664 0
79
+ H H45 1 0.11915192 0.51594720 0.81413196 1 0.151401 0 0.118026 0.111606 0 1.046056 0
80
+ H H46 1 0.30476643 0.18592062 0.70189900 1 0.162387 0 0.117553 0.111684 0 1.046208 0
81
+ H H47 1 0.60273743 0.29775484 0.48405224 1 0.156181 0 0.117904 0.110768 0 1.046174 0
82
+ C C48 1 0.25300604 0.22020321 0.45134182 1 1.591522 0 0.233767 0.595524 0 4.082813 0
83
+ C C49 1 0.80143972 0.54844532 0.76865527 1 1.576974 0 0.234555 0.598899 0 4.082791 0
84
+ C C50 1 0.03282274 0.23123591 0.77979116 1 1.530139 0 0.232362 0.595359 0 4.08087 0
85
+ C C51 1 0.20076810 0.14799120 0.32221859 1 0.35396 0 0.014716 0.069993 0 3.883614 0
86
+ C C52 1 0.87819894 0.67757230 0.82563081 1 0.369004 0 0.01522 0.066982 0 3.885209 0
87
+ C C53 1 0.05250023 0.17430983 0.85197367 1 0.36516 0 0.013665 0.068363 0 3.886289 0
88
+ C C54 1 0.26651986 0.05851942 0.29274363 1 -0.002003 0 -0.235182 -0.402593 0 3.904151 0
89
+ C C55 1 0.97315967 0.70722293 0.76554786 1 -0.07174 0 -0.236837 -0.404242 0 3.904547 0
90
+ C C56 1 0.20749870 0.23453266 0.94183765 1 -0.042566 0 -0.236328 -0.403565 0 3.906738 0
91
+ C C57 1 0.16396517 0.28413454 0.26538025 1 1.383184 0 0.238735 0.500217 0 4.171371 0
92
+ C C58 1 0.89864771 0.73458638 0.01869259 1 1.37974 0 0.237871 0.498998 0 4.173792 0
93
+ C C59 1 0.87986588 0.98126408 0.71576411 1 1.383809 0 0.238675 0.499507 0 4.172269 0
94
+ C C60 1 0.23820711 0.38308828 0.25974108 1 -0.023992 0 -0.044177 -0.149913 0 4.07024 0
95
+ C C61 1 0.97863341 0.74033402 0.12334009 1 -0.077307 0 -0.044384 -0.150997 0 4.070781 0
96
+ C C62 1 0.85526943 0.87663221 0.61686176 1 0.004715 0 -0.045376 -0.151462 0 4.071703 0
97
+ C C63 1 0.37683547 0.41817153 0.25616377 1 0.404535 0 0.021086 -0.014941 0 3.952166 0
98
+ C C64 1 0.12086238 0.74400755 0.16212032 1 0.442538 0 0.019644 -0.013651 0 3.951602 0
99
+ C C65 1 0.95875569 0.83780848 0.58187458 1 0.43764 0 0.020846 -0.012399 0 3.950332 0
100
+ C C66 1 0.19350023 0.47306113 0.27424455 1 0.408005 0 0.02087 0.001481 0 3.941237 0
101
+ C C67 1 0.91930786 0.72578815 0.19874431 1 0.426311 0 0.020413 -0.001265 0 3.939566 0
102
+ C C68 1 0.72058589 0.80123468 0.52681978 1 0.400894 0 0.020023 -0.002244 0 3.940311 0
103
+ C C69 1 0.53949051 0.77798063 0.23012572 1 1.593208 0 0.235541 0.590998 0 4.082904 0
104
+ C C70 1 0.30965968 0.76988266 0.54790226 1 1.571105 0 0.235857 0.591507 0 4.080768 0
105
+ C C71 1 0.76181339 0.45217343 0.22195649 1 1.585772 0 0.235711 0.589152 0 4.088293 0
106
+ C C72 1 0.58104896 0.85162108 0.17721050 1 0.360642 0 0.020948 0.08354 0 3.858857 0
107
+ C C73 1 0.40410003 0.82283676 0.67451693 1 0.354325 0 0.020225 0.080179 0 3.862415 0
108
+ C C74 1 0.72969325 0.32557013 0.14846378 1 0.339135 0 0.019438 0.082543 0 3.862405 0
109
+ C C75 1 0.53624683 0.95214379 0.21094422 1 -0.067395 0 -0.247207 -0.412497 0 3.948934 0
110
+ C C76 1 0.32553397 0.78896924 0.74122054 1 -0.073996 0 -0.248646 -0.412739 0 3.947857 0
111
+ C C77 1 0.58444103 0.25862601 0.04784214 1 -0.095062 0 -0.247984 -0.413296 0 3.950031 0
112
+ C C78 1 0.38889342 0.71388610 0.98620938 1 1.384601 0 0.2374 0.498719 0 4.164698 0
113
+ C C79 1 0.40236557 0.01365107 0.72753647 1 1.384745 0 0.238028 0.503107 0 4.163204 0
114
+ C C80 1 0.67494671 0.27257516 0.28629576 1 1.403324 0 0.23786 0.501328 0 4.161216 0
115
+ C C81 1 0.36047961 0.61537077 0.87922056 1 0.001004 0 -0.041536 -0.146802 0 4.066785 0
116
+ C C82 1 0.48085246 0.12059865 0.73592088 1 -0.019671 0 -0.041722 -0.148753 0 4.06222 0
117
+ C C83 1 0.74500170 0.26409867 0.38481584 1 0.003061 0 -0.041156 -0.146097 0 4.060135 0
118
+ C C84 1 0.45959709 0.58091507 0.83370099 1 0.432931 0 0.018964 -0.009833 0 3.947702 0
119
+ C C85 1 0.62548725 0.16606268 0.74698753 1 0.430508 0 0.019544 -0.008517 0 3.943478 0
120
+ C C86 1 0.87868845 0.25320784 0.41928805 1 0.394475 0 0.018877 -0.012269 0 3.944207 0
121
+ C C87 1 0.22507970 0.52488354 0.80818177 1 0.403968 0 0.020182 -0.003046 0 3.947513 0
122
+ C C88 1 0.41658522 0.19174891 0.71664307 1 0.401681 0 0.021601 -0.002926 0 3.94392 0
123
+ C C89 1 0.69988477 0.28313571 0.47515857 1 0.405858 0 0.021444 -0.001619 0 3.944865 0
124
+ N N90 1 0.24228372 0.22109591 0.27699666 1 -1.22507 0 -0.417088 -0.382683 0 3.491578 0
125
+ N N91 1 0.96517822 0.72281972 0.94392625 1 -1.220838 0 -0.419242 -0.382376 0 3.491089 0
126
+ N N92 1 0.02117204 0.05599781 0.77894388 1 -1.239656 0 -0.418084 -0.380726 0 3.491204 0
127
+ N N93 1 0.41129839 0.52102671 0.26774401 1 -0.803499 0 -0.28198 -0.191533 0 3.632865 0
128
+ N N94 1 0.14365343 0.73242143 0.25338990 1 -0.823398 0 -0.281453 -0.19265 0 3.6308 0
129
+ N N95 1 0.89034077 0.74654367 0.47898816 1 -0.832273 0 -0.281303 -0.192024 0 3.630386 0
130
+ N N96 1 0.29890405 0.55570240 0.27945055 1 -0.809825 0 -0.278239 -0.207737 0 3.61637 0
131
+ N N97 1 0.01949625 0.72066227 0.27626315 1 -0.793394 0 -0.279237 -0.207746 0 3.616484 0
132
+ N N98 1 0.74330683 0.72371437 0.44421584 1 -0.808051 0 -0.278333 -0.207621 0 3.614645 0
133
+ N N99 1 0.53197685 0.77713603 0.05564153 1 -1.195059 0 -0.418159 -0.386755 0 3.48484 0
134
+ N N100 1 0.47629353 0.94441610 0.72160699 1 -1.210211 0 -0.419047 -0.390146 0 3.486258 0
135
+ N N101 1 0.75493609 0.27871581 0.22314793 1 -1.233011 0 -0.420139 -0.39206 0 3.48402 0
136
+ N N102 1 0.38813017 0.47763237 0.74279286 1 -0.822118 0 -0.282004 -0.194523 0 3.626258 0
137
+ N N103 1 0.64504269 0.25704725 0.73478490 1 -0.813984 0 -0.28188 -0.193257 0 3.626781 0
138
+ N N104 1 0.91040754 0.26529710 0.52244218 1 -0.807913 0 -0.28144 -0.192006 0 3.625222 0
139
+ N N105 1 0.24328621 0.44240773 0.72693742 1 -0.807755 0 -0.279216 -0.207393 0 3.618428 0
140
+ N N106 1 0.51611710 0.27301106 0.71551084 1 -0.816179 0 -0.279848 -0.208104 0 3.617749 0
141
+ N N107 1 0.80059608 0.28430987 0.55757441 1 -0.806503 0 -0.281137 -0.209524 0 3.619085 0
142
+ O O108 1 0.38219414 0.29564227 0.50217129 1 -1.181308 0 -0.311028 -0.518068 0 2.358622 0
143
+ O O109 1 0.87972797 0.49767960 0.79348142 1 -1.169726 0 -0.310699 -0.518765 0 2.357756 0
144
+ O O110 1 0.08664608 0.20659625 0.70441059 1 -1.168956 0 -0.310066 -0.517657 0 2.356165 0
145
+ O O111 1 0.16586463 0.19879908 0.49731337 1 -1.197319 0 -0.319868 -0.539514 0 2.345629 0
146
+ O O112 1 0.66842152 0.50238115 0.70099506 1 -1.206473 0 -0.321242 -0.541621 0 2.346254 0
147
+ O O113 1 0.96724765 0.29874048 0.80123001 1 -1.178429 0 -0.319574 -0.53963 0 2.34629 0
148
+ O O114 1 0.03718995 0.26126557 0.26478739 1 -1.182645 0 -0.310264 -0.523309 0 2.182508 0
149
+ O O115 1 0.77245194 0.73515543 0.99646156 1 -1.186634 0 -0.308268 -0.521107 0 2.184727 0
150
+ O O116 1 0.77582126 0.00348782 0.73841592 1 -1.184712 0 -0.309381 -0.52192 0 2.183515 0
151
+ O O117 1 0.46500474 0.80022913 0.29050782 1 -1.198364 0 -0.309422 -0.512244 0 2.349817 0
152
+ O O118 1 0.17473500 0.70959957 0.50976254 1 -1.194205 0 -0.308458 -0.511714 0 2.349161 0
153
+ O O119 1 0.66496450 0.49026132 0.19984907 1 -1.18646 0 -0.308588 -0.510822 0 2.351251 0
154
+ O O120 1 0.58751572 0.69911123 0.20798549 1 -1.190757 0 -0.31734 -0.535938 0 2.380644 0
155
+ O O121 1 0.37987046 0.79196965 0.49119045 1 -1.185633 0 -0.318157 -0.536298 0 2.380128 0
156
+ O O122 1 0.88886505 0.50896509 0.30063659 1 -1.192504 0 -0.31735 -0.534349 0 2.38317 0
157
+ O O123 1 0.28548742 0.73342082 0.01228643 1 -1.176525 0 -0.306706 -0.51473 0 2.164654 0
158
+ O O124 1 0.27290411 0.98748291 0.72095172 1 -1.178816 0 -0.306702 -0.515322 0 2.164392 0
159
+ O O125 1 0.55200666 0.27906561 0.26663041 1 -1.18082 0 -0.306685 -0.51526 0 2.16652 0
qmof_database/relaxed_structures/qmof-6cea7d6.cif ADDED
@@ -0,0 +1,125 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH17C17N4O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.56046437
5
+ _cell_length_b 10.87051505
6
+ _cell_length_c 18.97559025
7
+ _cell_angle_alpha 89.59816421
8
+ _cell_angle_beta 90.47506587
9
+ _cell_angle_gamma 89.23980351
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH17C17N4O7
12
+ _chemical_formula_sum 'Zn2 H34 C34 N8 O14'
13
+ _cell_volume 1971.78802883
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 0.35368844 0.49518456 0.49920278 1 1.263487 0 0.675658 0.816225 0 2.375141 0
35
+ Zn Zn1 1 0.64993153 0.49094953 0.50000606 1 1.280012 0 0.677806 0.819276 0 2.368693 0
36
+ H H2 1 0.27622737 0.54098037 0.71972954 1 0.087581 0 0.102013 0.102874 0 1.007786 0
37
+ H H3 1 0.72476773 0.54185139 0.72263189 1 0.09442 0 0.102925 0.105079 0 1.007329 0
38
+ H H4 1 0.27347115 0.60005528 0.84742309 1 0.106132 0 0.106834 0.107327 0 1.010187 0
39
+ H H5 1 0.72347965 0.59962671 0.85044623 1 0.111633 0 0.106888 0.10656 0 1.011059 0
40
+ H H6 1 0.27646076 0.59137500 0.14854863 1 0.103282 0 0.10832 0.107103 0 1.009585 0
41
+ H H7 1 0.72686744 0.59510045 0.15032256 1 0.089057 0 0.108867 0.107525 0 1.008017 0
42
+ H H8 1 0.27893379 0.53541246 0.27686558 1 0.072704 0 0.106969 0.111011 0 0.99985 0
43
+ H H9 1 0.72772087 0.53651354 0.27837454 1 0.113661 0 0.107505 0.110523 0 0.996973 0
44
+ H H10 1 0.29391238 0.87464360 0.44495625 1 0.078138 0 0.104302 0.120186 0 0.979411 0
45
+ H H11 1 0.71854645 0.89588911 0.52044470 1 0.062402 0 0.099057 0.110412 0 0.984255 0
46
+ H H12 1 0.43721931 0.90552124 0.38813537 1 0.062174 0 0.109418 0.12446 0 0.963702 0
47
+ H H13 1 0.68135857 0.87115633 0.43055886 1 0.117657 0 0.106163 0.122577 0 1.003939 0
48
+ H H14 1 0.28178268 0.08184610 0.48377523 1 0.077323 0 0.11935 0.082916 0 1.003168 0
49
+ H H15 1 0.72480223 0.10531702 0.49304137 1 0.113381 0 0.125565 0.100397 0 0.962483 0
50
+ H H16 1 0.40720560 0.12522602 0.59065054 1 0.064632 0 0.105312 0.122515 0 0.997789 0
51
+ H H17 1 0.58722650 0.08668575 0.59337068 1 0.072285 0 0.109937 0.134018 0 0.964496 0
52
+ H H18 1 0.87645094 0.57750596 0.59944632 1 0.080132 0 0.11117 0.099456 0 0.979944 0
53
+ H H19 1 0.12538024 0.57409302 0.60043918 1 0.059161 0 0.110503 0.096296 0 0.976909 0
54
+ H H20 1 0.87569164 0.67934762 0.52643473 1 0.062632 0 0.11322 0.103386 0 0.97507 0
55
+ H H21 1 0.12513512 0.67923455 0.52915403 1 0.072943 0 0.114135 0.107886 0 0.97858 0
56
+ H H22 1 0.88124760 0.35784087 0.58011490 1 0.053679 0 0.111601 0.09853 0 0.960853 0
57
+ H H23 1 0.12981928 0.35796139 0.58017719 1 0.054975 0 0.109161 0.094259 0 0.96975 0
58
+ H H24 1 0.87762416 0.44075274 0.39435298 1 0.094092 0 0.118883 0.113044 0 0.964371 0
59
+ H H25 1 0.12513976 0.44048183 0.39484231 1 0.081011 0 0.118425 0.112634 0 0.961795 0
60
+ H H26 1 0.87513669 0.60114652 0.40897500 1 0.062183 0 0.115879 0.103741 0 0.959191 0
61
+ H H27 1 0.12329761 0.60104499 0.40896576 1 0.064215 0 0.115549 0.103589 0 0.960551 0
62
+ H H28 1 0.88156489 0.30068349 0.49297435 1 0.062393 0 0.112381 0.101983 0 0.97804 0
63
+ H H29 1 0.12857431 0.30089562 0.49265559 1 0.102972 0 0.10952 0.099611 0 1.004837 0
64
+ H H30 1 0.19002082 0.06559854 0.58582479 1 -0.004517 0 0.089629 0.083581 0 1.011406 0
65
+ H H31 1 0.27133071 0.01992370 0.66751805 1 0.057598 0 0.095964 0.087615 0 1.016181 0
66
+ H H32 1 0.13145285 0.93232391 0.63179301 1 0.065491 0 0.107839 0.114732 0 0.968012 0
67
+ H H33 1 0.41204393 0.85592085 0.70715713 1 0.050893 0 0.094454 0.091499 0 1.006163 0
68
+ H H34 1 0.52015373 0.99039375 0.70413006 1 0.024437 0 0.090494 0.081501 0 1.001625 0
69
+ H H35 1 0.59581237 0.84190983 0.72244564 1 0.064331 0 0.104563 0.113251 0 0.981962 0
70
+ C C36 1 0.49671308 0.73275139 0.49969092 1 1.561314 0 0.224955 0.606125 0 4.098927 0
71
+ C C37 1 0.50348963 0.50554423 0.63705371 1 1.579881 0 0.214858 0.590608 0 4.172656 0
72
+ C C38 1 0.50437462 0.25519444 0.49285029 1 1.579413 0 0.21491 0.577806 0 4.170405 0
73
+ C C39 1 0.50226250 0.50833209 0.36276185 1 1.588069 0 0.218415 0.589936 0 4.166557 0
74
+ C C40 1 0.37344529 0.55404860 0.74895633 1 -0.046549 0 -0.083164 -0.08893 0 3.980464 0
75
+ C C41 1 0.62673516 0.55454874 0.75067665 1 -0.110273 0 -0.083513 -0.091479 0 3.985448 0
76
+ C C42 1 0.37178887 0.58691910 0.81965038 1 -0.063879 0 -0.082926 -0.113677 0 3.968222 0
77
+ C C43 1 0.62608679 0.58682734 0.82134962 1 -0.025234 0 -0.083011 -0.112389 0 3.973764 0
78
+ C C44 1 0.49833997 0.60361190 0.85648843 1 -0.005146 0 -0.003141 0.02412 0 4.001823 0
79
+ C C45 1 0.50071536 0.53758301 0.71379671 1 0.051136 0 -0.012419 -0.021903 0 3.945072 0
80
+ C C46 1 0.49990100 0.63104305 0.06716181 1 0.944667 0 0.24324 0.24768 0 3.995416 0
81
+ C C47 1 0.49793976 0.63397525 0.93158286 1 0.919093 0 0.235749 0.239087 0 4.012841 0
82
+ C C48 1 0.37474889 0.57963406 0.17739481 1 -0.023061 0 -0.077459 -0.102104 0 3.960774 0
83
+ C C49 1 0.62930064 0.58136426 0.17836558 1 0.031813 0 -0.077089 -0.10131 0 3.953472 0
84
+ C C50 1 0.37611950 0.54860780 0.24844516 1 0.052214 0 -0.078666 -0.083536 0 3.966265 0
85
+ C C51 1 0.62972798 0.54932444 0.24939941 1 -0.002156 0 -0.076511 -0.08083 0 3.957172 0
86
+ C C52 1 0.50329315 0.53428085 0.28516963 1 -0.130625 0 -0.006492 -0.013881 0 3.938791 0
87
+ C C53 1 0.50154624 0.59781681 0.14194979 1 -0.074529 0 -0.002822 0.019115 0 4.002373 0
88
+ C C54 1 0.39348256 0.92256781 0.44062873 1 -0.040802 0 -0.15592 -0.224659 0 3.859378 0
89
+ C C55 1 0.64498500 0.91920858 0.47764438 1 -0.062917 0 -0.169021 -0.238967 0 3.908058 0
90
+ C C56 1 0.37223465 0.06169612 0.45076835 1 0.238138 0 0.008853 -0.017403 0 3.722432 0
91
+ C C57 1 0.64281225 0.05759556 0.46345471 1 0.14979 0 0.004456 -0.016871 0 3.714937 0
92
+ C C58 1 0.45671400 0.92971225 0.56923444 1 0.950179 0 0.1641 0.384676 0 3.803522 0
93
+ C C59 1 0.49814967 0.87397039 0.49660732 1 0.095126 0 -0.011775 -0.052275 0 3.75622 0
94
+ C C60 1 0.50318343 0.11462640 0.48749349 1 0.050492 0 -0.004398 -0.014597 0 3.745939 0
95
+ C C61 1 0.48854590 0.06915737 0.56550162 1 -0.060765 0 -0.157305 -0.317315 0 3.806096 0
96
+ C C62 1 0.92006514 0.59249335 0.54684227 1 0.1776 0 -0.06993 -0.092527 0 3.82041 0
97
+ C C63 1 0.08191455 0.59192849 0.54758626 1 0.301789 0 -0.069555 -0.092334 0 3.817131 0
98
+ C C64 1 0.92376754 0.37231007 0.52718345 1 0.263389 0 -0.068306 -0.086527 0 3.819733 0
99
+ C C65 1 0.08552352 0.37227769 0.52712016 1 0.17679 0 -0.071653 -0.096358 0 3.827056 0
100
+ C C66 1 0.92002855 0.51338223 0.42776011 1 0.180594 0 -0.066717 -0.091499 0 3.814662 0
101
+ C C67 1 0.08148469 0.51353593 0.42795182 1 0.298121 0 -0.067161 -0.087907 0 3.809419 0
102
+ C C68 1 0.22425040 0.98585375 0.61839293 1 0.417546 0 -0.14174 -0.166262 0 3.973499 0
103
+ C C69 1 0.51485611 0.89135063 0.69190772 1 0.388405 0 -0.145303 -0.158611 0 3.951735 0
104
+ N N70 1 0.62119841 0.65468393 0.96479650 1 -0.511323 0 -0.160057 -0.155058 0 3.224365 0
105
+ N N71 1 0.37435933 0.65137492 0.96457300 1 -0.472982 0 -0.159533 -0.15374 0 3.225406 0
106
+ N N72 1 0.62227774 0.65337041 0.03414899 1 -0.610746 0 -0.154877 -0.144794 0 3.208941 0
107
+ N N73 1 0.37529225 0.65029308 0.03391669 1 -0.598989 0 -0.1552 -0.146025 0 3.209416 0
108
+ N N74 1 0.86790630 0.49251977 0.50061198 1 -0.968703 0 -0.340882 -0.10267 0 3.454831 0
109
+ N N75 1 0.13619532 0.49293644 0.50089519 1 -0.974054 0 -0.341963 -0.102439 0 3.459095 0
110
+ N N76 1 0.32929989 0.12120940 0.38080131 1 0.48372 0 0.051078 0.53237 0 4.144961 0
111
+ N N77 1 0.68363474 0.09136764 0.38683725 1 0.494156 0 0.048768 0.509117 0 4.159327 0
112
+ O O78 1 0.37884665 0.68221307 0.50658939 1 -1.168038 0 -0.309602 -0.538404 0 2.36686 0
113
+ O O79 1 0.61402890 0.67796975 0.49371716 1 -1.165016 0 -0.308754 -0.538342 0 2.358468 0
114
+ O O80 1 0.38719785 0.48108649 0.60705782 1 -1.174379 0 -0.322185 -0.561009 0 2.317272 0
115
+ O O81 1 0.62240395 0.50661217 0.60745174 1 -1.168889 0 -0.314781 -0.548364 0 2.346704 0
116
+ O O82 1 0.38711691 0.30909539 0.48417522 1 -1.163204 0 -0.308267 -0.534398 0 2.379158 0
117
+ O O83 1 0.61854920 0.30366269 0.51118657 1 -1.174999 0 -0.313327 -0.550029 0 2.38663 0
118
+ O O84 1 0.38399811 0.51560594 0.39289627 1 -1.169367 0 -0.313938 -0.550765 0 2.370198 0
119
+ O O85 1 0.61875672 0.48419298 0.39316914 1 -1.167039 0 -0.310121 -0.542809 0 2.36281 0
120
+ O O86 1 0.21157361 0.17010168 0.37795753 1 -0.471559 0 -0.146517 -0.348332 0 1.888846 0
121
+ O O87 1 0.41122996 0.11280671 0.33112271 1 -0.461141 0 -0.122992 -0.315908 0 1.925486 0
122
+ O O88 1 0.67725204 0.20175795 0.37153141 1 -0.463848 0 -0.126307 -0.317457 0 1.973131 0
123
+ O O89 1 0.72772712 0.00912105 0.34808316 1 -0.445418 0 -0.133061 -0.323717 0 1.911096 0
124
+ O O90 1 0.31262792 0.90312799 0.58067277 1 -1.044386 0 -0.220974 -0.243054 0 2.505052 0
125
+ O O91 1 0.54346455 0.86727232 0.61957984 1 -1.032004 0 -0.226309 -0.256753 0 2.493281 0
qmof_database/relaxed_structures/qmof-6d98f40.cif ADDED
@@ -0,0 +1,205 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH12C21N4ClO4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.61870313
5
+ _cell_length_b 9.61803951
6
+ _cell_length_c 27.67926158
7
+ _cell_angle_alpha 97.89973474
8
+ _cell_angle_beta 97.90346138
9
+ _cell_angle_gamma 106.50010150
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH12C21N4ClO4
12
+ _chemical_formula_sum 'Ag4 H48 C84 N16 Cl4 O16'
13
+ _cell_volume 2389.55650628
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 0.88702671 0.36046311 0.31289712 1 0.73256 0 0.564795 0.577216 0 2.020801 0
35
+ Ag Ag1 1 0.63953223 0.11296833 0.18710767 1 0.732769 0 0.564863 0.577354 0 2.020837 0
36
+ Ag Ag2 1 0.11296562 0.63952851 0.68710837 1 0.732627 0 0.564834 0.577191 0 2.020986 0
37
+ Ag Ag3 1 0.36046705 0.88703640 0.81289362 1 0.732697 0 0.56485 0.577362 0 2.020722 0
38
+ H H4 1 0.59868193 0.75481171 0.27955921 1 0.136089 0 0.108964 0.127853 0 1.022073 0
39
+ H H5 1 0.24516753 0.40129085 0.22044824 1 0.136095 0 0.108965 0.127873 0 1.022288 0
40
+ H H6 1 0.40129151 0.24517595 0.72044170 1 0.135958 0 0.108954 0.12786 0 1.022259 0
41
+ H H7 1 0.75482912 0.59870383 0.77955431 1 0.136023 0 0.108937 0.127838 0 1.022368 0
42
+ H H8 1 0.43338988 0.84613956 0.22534381 1 0.099219 0 0.108952 0.119417 0 1.008479 0
43
+ H H9 1 0.15384553 0.56659228 0.27466404 1 0.09937 0 0.108852 0.119205 0 1.008679 0
44
+ H H10 1 0.56659737 0.15384925 0.77465159 1 0.099748 0 0.108972 0.119377 0 1.008498 0
45
+ H H11 1 0.84615762 0.43340299 0.72533809 1 0.099425 0 0.108916 0.119319 0 1.008478 0
46
+ H H12 1 0.46964845 0.55241049 0.09799241 1 0.113583 0 0.111997 0.125352 0 0.984322 0
47
+ H H13 1 0.44758248 0.53032304 0.40201617 1 0.113363 0 0.112037 0.125459 0 0.984009 0
48
+ H H14 1 0.53035325 0.44760408 0.90200434 1 0.113702 0 0.111995 0.125323 0 0.984365 0
49
+ H H15 1 0.55241229 0.46967845 0.59798515 1 0.11315 0 0.11204 0.125496 0 0.983997 0
50
+ H H16 1 0.63907245 0.46207618 0.15199379 1 0.115477 0 0.109527 0.121907 0 1.013246 0
51
+ H H17 1 0.53788839 0.36087089 0.34800759 1 0.114999 0 0.10951 0.121872 0 1.012948 0
52
+ H H18 1 0.36091688 0.53791308 0.84799991 1 0.115482 0 0.109541 0.121929 0 1.013228 0
53
+ H H19 1 0.46210411 0.63912594 0.65199596 1 0.114846 0 0.109582 0.121981 0 1.013019 0
54
+ H H20 1 0.14583660 0.73782534 0.04922769 1 0.093756 0 0.114892 0.131407 0 0.977002 0
55
+ H H21 1 0.26218362 0.85412377 0.45078135 1 0.094133 0 0.114679 0.131127 0 0.97725 0
56
+ H H22 1 0.85417182 0.26218601 0.95077572 1 0.093658 0 0.114855 0.131443 0 0.977009 0
57
+ H H23 1 0.73780225 0.14589329 0.54921989 1 0.094498 0 0.114559 0.131037 0 0.977298 0
58
+ H H24 1 0.18254671 0.76361420 0.96349667 1 0.154028 0 0.106821 0.123495 0 1.033469 0
59
+ H H25 1 0.23639066 0.81736086 0.53650343 1 0.154679 0 0.106878 0.123517 0 1.03364 0
60
+ H H26 1 0.81747139 0.23639543 0.03650708 1 0.153967 0 0.106893 0.123611 0 1.033306 0
61
+ H H27 1 0.76361000 0.18264947 0.46349780 1 0.154916 0 0.106902 0.123504 0 1.033629 0
62
+ H H28 1 0.65064410 0.84621827 0.00952770 1 0.1114 0 0.115137 0.122161 0 0.97023 0
63
+ H H29 1 0.15372617 0.34926075 0.49045664 1 0.110573 0 0.115256 0.122142 0 0.970784 0
64
+ H H30 1 0.34935907 0.15376110 0.99047087 1 0.11146 0 0.115079 0.122038 0 0.970344 0
65
+ H H31 1 0.84632092 0.65076160 0.50954960 1 0.110929 0 0.115272 0.122253 0 0.970665 0
66
+ H H32 1 0.61501498 0.82635605 0.09520998 1 0.09669 0 0.109588 0.121395 0 1.011921 0
67
+ H H33 1 0.17361029 0.38494002 0.40477982 1 0.096505 0 0.109601 0.121407 0 1.011834 0
68
+ H H34 1 0.38500770 0.17364198 0.90479021 1 0.096922 0 0.109645 0.121511 0 1.011963 0
69
+ H H35 1 0.82641803 0.61507648 0.59522573 1 0.096222 0 0.109602 0.121374 0 1.011764 0
70
+ H H36 1 0.15474160 0.61794808 0.17366874 1 0.127992 0 0.107991 0.129407 0 1.027752 0
71
+ H H37 1 0.38200282 0.84519562 0.32633173 1 0.127525 0 0.107863 0.129339 0 1.027695 0
72
+ H H38 1 0.84524008 0.38204026 0.82632460 1 0.127914 0 0.107985 0.129431 0 1.027782 0
73
+ H H39 1 0.61798961 0.15480014 0.67367177 1 0.127962 0 0.107845 0.12933 0 1.027627 0
74
+ H H40 1 0.94708318 0.69427989 0.19988817 1 0.106218 0 0.106852 0.111769 0 1.011166 0
75
+ H H41 1 0.30569748 0.05286025 0.30010280 1 0.10599 0 0.106888 0.111881 0 1.011049 0
76
+ H H42 1 0.05289076 0.30571852 0.80009334 1 0.105912 0 0.106823 0.111785 0 1.011035 0
77
+ H H43 1 0.69428413 0.94711796 0.69989841 1 0.106136 0 0.10686 0.111877 0 1.010856 0
78
+ H H44 1 0.09699944 0.10016978 0.14427514 1 0.142888 0 0.107362 0.122465 0 1.021312 0
79
+ H H45 1 0.89983882 0.90298210 0.35573082 1 0.142843 0 0.107406 0.122569 0 1.021208 0
80
+ H H46 1 0.90300058 0.89983185 0.85572315 1 0.142716 0 0.107399 0.122549 0 1.021149 0
81
+ H H47 1 0.10015067 0.09700229 0.64426991 1 0.142727 0 0.107451 0.122627 0 1.021154 0
82
+ H H48 1 0.30659059 0.02328175 0.11919663 1 0.125189 0 0.107575 0.123001 0 1.028275 0
83
+ H H49 1 0.97670988 0.69336594 0.38081201 1 0.124529 0 0.10743 0.122857 0 1.028669 0
84
+ H H50 1 0.69340553 0.97672329 0.88080598 1 0.125132 0 0.107561 0.122989 0 1.028405 0
85
+ H H51 1 0.02329050 0.30661712 0.61919093 1 0.124969 0 0.107425 0.122847 0 1.028546 0
86
+ C C52 1 0.72755381 0.55283173 0.24998856 1 0.837284 0 0.213053 0.291992 0 4.001791 0
87
+ C C53 1 0.44715926 0.27244277 0.25001438 1 0.837878 0 0.213146 0.292101 0 4.001429 0
88
+ C C54 1 0.27244025 0.44716100 0.75000874 1 0.837168 0 0.213165 0.292009 0 4.001725 0
89
+ C C55 1 0.55283990 0.72755983 0.74998681 1 0.837758 0 0.213115 0.292014 0 4.00155 0
90
+ C C56 1 0.63125575 0.60412500 0.21908985 1 0.057374 0 -0.010341 0.004181 0 4.13331 0
91
+ C C57 1 0.39586497 0.36873742 0.28091136 1 0.057145 0 -0.010317 0.004105 0 4.133511 0
92
+ C C58 1 0.36874162 0.39587159 0.78090486 1 0.056856 0 -0.010247 0.004545 0 4.133145 0
93
+ C C59 1 0.60414044 0.63126047 0.71908990 1 0.057618 0 -0.01017 0.004367 0 4.13297 0
94
+ C C60 1 0.57014716 0.70997925 0.23987151 1 0.020147 0 -0.071749 -0.072536 0 3.937913 0
95
+ C C61 1 0.29001843 0.42983234 0.26012811 1 0.020758 0 -0.07187 -0.072662 0 3.93831 0
96
+ C C62 1 0.42984266 0.29001553 0.76012533 1 0.020859 0 -0.071877 -0.072826 0 3.938273 0
97
+ C C63 1 0.70998839 0.57015124 0.73987332 1 0.020593 0 -0.071826 -0.072679 0 3.938238 0
98
+ C C64 1 0.47707081 0.76115392 0.20936766 1 0.006792 0 -0.090263 -0.176349 0 3.989514 0
99
+ C C65 1 0.23884063 0.52290902 0.29062707 1 0.006399 0 -0.090078 -0.175993 0 3.98952 0
100
+ C C66 1 0.52291762 0.23883626 0.79062821 1 0.005868 0 -0.090201 -0.176149 0 3.989587 0
101
+ C C67 1 0.76116300 0.47708188 0.70936875 1 0.00627 0 -0.090205 -0.176096 0 3.989513 0
102
+ C C68 1 0.44338765 0.70806419 0.15781442 1 0.271403 0 0.109723 0.198087 0 4.008145 0
103
+ C C69 1 0.29193654 0.55660086 0.34217930 1 0.270974 0 0.109763 0.198037 0 4.008081 0
104
+ C C70 1 0.55660983 0.29193553 0.84217935 1 0.271404 0 0.109755 0.19811 0 4.007984 0
105
+ C C71 1 0.70806153 0.44340348 0.65782011 1 0.270959 0 0.109798 0.198031 0 4.00809 0
106
+ C C72 1 0.50009510 0.59774300 0.13758293 1 -0.009587 0 -0.086576 -0.158095 0 3.955529 0
107
+ C C73 1 0.40225799 0.49988705 0.36241908 1 -0.008698 0 -0.086606 -0.158352 0 3.955307 0
108
+ C C74 1 0.49990464 0.40225634 0.86241272 1 -0.009349 0 -0.086512 -0.157983 0 3.955595 0
109
+ C C75 1 0.59775207 0.50011826 0.63758088 1 -0.008593 0 -0.086643 -0.158464 0 3.955503 0
110
+ C C76 1 0.59446637 0.54671366 0.16766130 1 0.018614 0 -0.070213 -0.079677 0 3.939858 0
111
+ C C77 1 0.45327789 0.40551761 0.33234156 1 0.018834 0 -0.070253 -0.079482 0 3.939509 0
112
+ C C78 1 0.40552986 0.45328161 0.83233367 1 0.018734 0 -0.070381 -0.079983 0 3.94005 0
113
+ C C79 1 0.54672103 0.59448374 0.66765668 1 0.018933 0 -0.070288 -0.079586 0 3.939521 0
114
+ C C80 1 0.37754991 0.77843984 0.07796010 1 0.3042 0 0.10569 0.19423 0 4.007078 0
115
+ C C81 1 0.22153903 0.62240099 0.42204372 1 0.30541 0 0.105584 0.194012 0 4.006951 0
116
+ C C82 1 0.62246894 0.22156569 0.92204169 1 0.305013 0 0.105653 0.194117 0 4.006794 0
117
+ C C83 1 0.77847356 0.37760723 0.57795973 1 0.305671 0 0.105542 0.193933 0 4.006948 0
118
+ C C84 1 0.25630186 0.76208346 0.04051403 1 -0.04558 0 -0.08671 -0.165198 0 3.957969 0
119
+ C C85 1 0.23790449 0.74366087 0.45949346 1 -0.04715 0 -0.086214 -0.164533 0 3.957634 0
120
+ C C86 1 0.74372187 0.23792971 0.95949010 1 -0.045882 0 -0.086649 -0.165203 0 3.957627 0
121
+ C C87 1 0.76208661 0.25635430 0.54050648 1 -0.047229 0 -0.086163 -0.164459 0 3.957481 0
122
+ C C88 1 0.27592105 0.77569017 0.99250983 1 0.023742 0 -0.070431 -0.073356 0 3.933146 0
123
+ C C89 1 0.22432852 0.72400916 0.50749174 1 0.02446 0 -0.07063 -0.073602 0 3.933915 0
124
+ C C90 1 0.72408312 0.22432323 0.00749312 1 0.024106 0 -0.070514 -0.07344 0 3.93334 0
125
+ C C91 1 0.77567016 0.27600686 0.49250747 1 0.023976 0 -0.070541 -0.07339 0 3.933754 0
126
+ C C92 1 0.41805395 0.80409372 0.98072247 1 0.073091 0 -0.006906 0.018325 0 4.110738 0
127
+ C C93 1 0.19589500 0.58186980 0.51927701 1 0.073374 0 -0.007203 0.018157 0 4.111333 0
128
+ C C94 1 0.58195545 0.19591880 0.01927813 1 0.07264 0 -0.006904 0.018165 0 4.110994 0
129
+ C C95 1 0.80410134 0.41814250 0.48072266 1 0.0732 0 -0.007157 0.018087 0 4.111518 0
130
+ C C96 1 0.43777293 0.81967887 0.93169048 1 0.835819 0 0.208032 0.29605 0 3.98419 0
131
+ C C97 1 0.18033579 0.56216985 0.56830951 1 0.834763 0 0.207972 0.296085 0 3.984054 0
132
+ C C98 1 0.56223616 0.18032428 0.06831332 1 0.836211 0 0.208125 0.296257 0 3.984403 0
133
+ C C99 1 0.81966882 0.43785203 0.43169310 1 0.834523 0 0.207998 0.296128 0 3.983727 0
134
+ C C100 1 0.53994406 0.82031753 0.01810722 1 -0.005494 0 -0.073644 -0.091698 0 3.97499 0
135
+ C C101 1 0.17964738 0.45998733 0.48189361 1 -0.005971 0 -0.073592 -0.091626 0 3.975514 0
136
+ C C102 1 0.46006968 0.17967711 0.98189136 1 -0.005303 0 -0.073495 -0.091403 0 3.975039 0
137
+ C C103 1 0.82037309 0.54002504 0.51811107 1 -0.005955 0 -0.073626 -0.091862 0 3.975622 0
138
+ C C104 1 0.51981323 0.80855060 0.06616966 1 0.011181 0 -0.088026 -0.17134 0 3.987064 0
139
+ C C105 1 0.19141097 0.48012588 0.43382877 1 0.011007 0 -0.088057 -0.171289 0 3.986753 0
140
+ C C106 1 0.48019187 0.19144498 0.93382860 1 0.010652 0 -0.088176 -0.171553 0 3.987025 0
141
+ C C107 1 0.80860640 0.51988887 0.56617625 1 0.010699 0 -0.08806 -0.171194 0 3.986832 0
142
+ C C108 1 0.24210620 0.81542309 0.14451655 1 0.328044 0 0.102519 0.183177 0 4.005705 0
143
+ C C109 1 0.18455660 0.75785441 0.35548851 1 0.327709 0 0.102417 0.182906 0 4.005443 0
144
+ C C110 1 0.75789693 0.18459109 0.85548639 1 0.328219 0 0.102498 0.183105 0 4.005668 0
145
+ C C111 1 0.81544160 0.24213314 0.64451019 1 0.327854 0 0.102466 0.182952 0 4.00563 0
146
+ C C112 1 0.14385899 0.72499360 0.16872787 1 0.022001 0 -0.086588 -0.152937 0 3.943508 0
147
+ C C113 1 0.27496838 0.85610204 0.33126555 1 0.022793 0 -0.086491 -0.152875 0 3.943419 0
148
+ C C114 1 0.85613441 0.27501035 0.83126627 1 0.021972 0 -0.08678 -0.153169 0 3.943661 0
149
+ C C115 1 0.72503152 0.14389444 0.66873541 1 0.022357 0 -0.086475 -0.152871 0 3.943421 0
150
+ C C116 1 0.02717667 0.76756953 0.18313460 1 -0.044138 0 -0.071307 -0.078977 0 3.945289 0
151
+ C C117 1 0.23239903 0.97279102 0.31685992 1 -0.044066 0 -0.071276 -0.078914 0 3.945295 0
152
+ C C118 1 0.97281832 0.23242330 0.81685986 1 -0.044488 0 -0.071115 -0.078786 0 3.945287 0
153
+ C C119 1 0.76759453 0.02719113 0.68313836 1 -0.04424 0 -0.071215 -0.078938 0 3.945078 0
154
+ C C120 1 0.00880200 0.90201926 0.17362427 1 0.132327 0 -0.003447 0.020438 0 4.106701 0
155
+ C C121 1 0.09797597 0.99117398 0.32637702 1 0.132278 0 -0.00335 0.020331 0 4.107381 0
156
+ C C122 1 0.99119766 0.09799289 0.82637663 1 0.132932 0 -0.003445 0.020425 0 4.106983 0
157
+ C C123 1 0.90202482 0.00881755 0.67362522 1 0.13211 0 -0.003433 0.020463 0 4.107362 0
158
+ C C124 1 0.88405558 0.94318222 0.18368888 1 0.858379 0 0.218406 0.303623 0 3.959226 0
159
+ C C125 1 0.05679062 0.11591185 0.31631452 1 0.85886 0 0.218475 0.303854 0 3.959843 0
160
+ C C126 1 0.11593846 0.05680847 0.81630978 1 0.858992 0 0.218577 0.303813 0 3.959173 0
161
+ C C127 1 0.94321491 0.88408616 0.68368856 1 0.859131 0 0.218466 0.303661 0 3.959713 0
162
+ C C128 1 0.11095409 0.99554093 0.15090815 1 -0.016689 0 -0.070522 -0.071882 0 3.91338 0
163
+ C C129 1 0.00446565 0.88904533 0.34909866 1 -0.015903 0 -0.070695 -0.072043 0 3.913603 0
164
+ C C130 1 0.88904892 0.00447414 0.84909193 1 -0.016616 0 -0.070685 -0.072138 0 3.913516 0
165
+ C C131 1 0.99552859 0.11094556 0.65090327 1 -0.016383 0 -0.070667 -0.07215 0 3.913535 0
166
+ C C132 1 0.22680976 0.95180012 0.13656301 1 -0.074152 0 -0.08854 -0.166118 0 3.980446 0
167
+ C C133 1 0.04818081 0.77316818 0.36344632 1 -0.074613 0 -0.088341 -0.165943 0 3.980048 0
168
+ C C134 1 0.77319164 0.04819905 0.86344247 1 -0.074159 0 -0.088469 -0.166002 0 3.980165 0
169
+ C C135 1 0.95180621 0.22681436 0.63655097 1 -0.07434 0 -0.088383 -0.165925 0 3.980076 0
170
+ N N136 1 0.80676725 0.50904371 0.27520074 1 -1.203388 0 -0.354418 -0.386426 0 3.2895 0
171
+ N N137 1 0.49095711 0.19324396 0.22480025 1 -1.203539 0 -0.354463 -0.386572 0 3.288926 0
172
+ N N138 1 0.19322210 0.49094356 0.72479504 1 -1.20353 0 -0.354484 -0.386462 0 3.289624 0
173
+ N N139 1 0.50903737 0.80675522 0.77519806 1 -1.203381 0 -0.354489 -0.386582 0 3.289254 0
174
+ N N140 1 0.35605287 0.76752033 0.12686419 1 -1.225784 0 -0.238371 -0.141917 0 3.66551 0
175
+ N N141 1 0.23248275 0.64391370 0.37314233 1 -1.225323 0 -0.238209 -0.141517 0 3.665345 0
176
+ N N142 1 0.64395339 0.23249150 0.87313878 1 -1.22607 0 -0.238318 -0.141838 0 3.665636 0
177
+ N N143 1 0.76752853 0.35609201 0.62685951 1 -1.225369 0 -0.238302 -0.141583 0 3.665294 0
178
+ N N144 1 0.78133516 0.98086456 0.18916014 1 -1.207791 0 -0.35198 -0.379927 0 3.31943 0
179
+ N N145 1 0.01913162 0.21864002 0.31084310 1 -1.207763 0 -0.352053 -0.380094 0 3.319873 0
180
+ N N146 1 0.21865358 0.01913197 0.81083529 1 -1.208127 0 -0.352134 -0.380101 0 3.31953 0
181
+ N N147 1 0.98088708 0.78136133 0.68915996 1 -1.208246 0 -0.352054 -0.379926 0 3.319719 0
182
+ N N148 1 0.45378765 0.83426772 0.89137194 1 -1.21049 0 -0.329611 -0.407324 0 3.07569 0
183
+ N N149 1 0.16574642 0.54618324 0.60863573 1 -1.209627 0 -0.329547 -0.407407 0 3.075394 0
184
+ N N150 1 0.54621542 0.16572948 0.10862701 1 -1.210671 0 -0.329725 -0.407472 0 3.076086 0
185
+ N N151 1 0.83426454 0.45383807 0.39136495 1 -1.209359 0 -0.32963 -0.40747 0 3.075083 0
186
+ Cl Cl152 1 0.67533749 0.05739030 0.35960840 1 3.041909 0 0.715819 1.29453 0 6.774921 0
187
+ Cl Cl153 1 0.94263767 0.32467303 0.14040062 1 3.044171 0 0.715825 1.294488 0 6.774668 0
188
+ Cl Cl154 1 0.32465498 0.94260951 0.64039203 1 3.043983 0 0.715951 1.294884 0 6.774831 0
189
+ Cl Cl155 1 0.05736373 0.67533118 0.85960037 1 3.04415 0 0.715849 1.294576 0 6.774801 0
190
+ O O156 1 0.67900389 0.10604067 0.31149202 1 -0.97027 0 -0.333375 -0.548365 0 2.168524 0
191
+ O O157 1 0.89390607 0.32099520 0.18850438 1 -0.970973 0 -0.333427 -0.548479 0 2.168406 0
192
+ O O158 1 0.32099621 0.89396003 0.68850840 1 -0.970289 0 -0.333405 -0.548468 0 2.168481 0
193
+ O O159 1 0.10608354 0.67901327 0.81149485 1 -0.970884 0 -0.333401 -0.548455 0 2.168415 0
194
+ O O160 1 0.57402405 0.11454206 0.38485586 1 -0.986928 0 -0.322387 -0.507163 0 2.049347 0
195
+ O O161 1 0.88542924 0.42592152 0.11513154 1 -0.986959 0 -0.322385 -0.507125 0 2.049568 0
196
+ O O162 1 0.42596773 0.88546594 0.61514380 1 -0.988043 0 -0.322492 -0.507292 0 2.049585 0
197
+ O O163 1 0.11457181 0.57408033 0.88486573 1 -0.986909 0 -0.322402 -0.507106 0 2.049486 0
198
+ O O164 1 0.62541372 0.89551650 0.35088758 1 -1.009021 0 -0.325934 -0.51291 0 2.060988 0
199
+ O O165 1 0.10452227 0.37457769 0.14911542 1 -1.009603 0 -0.325888 -0.512817 0 2.060306 0
200
+ O O166 1 0.37457700 0.10448924 0.64911447 1 -1.009072 0 -0.325982 -0.513018 0 2.060725 0
201
+ O O167 1 0.89547478 0.62542142 0.85088987 1 -1.009629 0 -0.325988 -0.512974 0 2.060161 0
202
+ O O168 1 0.82351544 0.11117910 0.39007788 1 -0.988577 0 -0.322418 -0.51932 0 2.080761 0
203
+ O O169 1 0.88880888 0.17650131 0.10992937 1 -0.989506 0 -0.322347 -0.519256 0 2.08124 0
204
+ O O170 1 0.17647951 0.88882457 0.60992426 1 -0.989409 0 -0.322361 -0.51933 0 2.080739 0
205
+ O O171 1 0.11119083 0.82349095 0.89007212 1 -0.989579 0 -0.322322 -0.519259 0 2.081515 0
qmof_database/relaxed_structures/qmof-74ea819.cif ADDED
@@ -0,0 +1,196 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH12C17N2O5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.57493261
5
+ _cell_length_b 8.49097465
6
+ _cell_length_c 22.20720000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 97.52853324
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH12C17N2O5
12
+ _chemical_formula_sum 'Zn4 H48 C68 N8 O20'
13
+ _cell_volume 1602.95784587
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Zn Zn0 1 0.13178859 0.39313571 0.70283196 1 0 1.096569 0 1.71191 0 0 0.911972 0 2.17123 0 0 0.963047 0 2.111571 0 1.296959 0 0.688635 0.876049 0 2.212258 0
50
+ Zn Zn1 1 0.39111469 0.13232705 0.29768544 1 0 1.098068 0 1.710895 0 0 0.913388 0 2.17034 0 0 0.96449 0 2.110563 0 1.295602 0 0.689114 0.877438 0 2.21145 0
51
+ Zn Zn2 1 0.89111652 0.63232585 0.20231411 1 0 1.098119 0 1.710835 0 0 0.9134 0 2.170291 0 0 0.964502 0 2.110515 0 1.295589 0 0.689132 0.877449 0 2.211398 0
52
+ Zn Zn3 1 0.63179206 0.89313807 0.79716759 1 0 1.096484 0 1.711914 0 0 0.911906 0 2.171232 0 0 0.962982 0 2.111575 0 1.296968 0 0.688615 0.875983 0 2.212259 0
53
+ H H4 1 0.45438508 0.65316863 0.62578578 1 0 0.098591 0 0.94572 0 0 0.110374 0 1.007106 0 0 0.113843 0 1.005016 0 0.082216 0 0.103778 0.107813 0 1.008799 0
54
+ H H5 1 0.65471247 0.45400568 0.37357929 1 0 0.100113 0 0.946494 0 0 0.111959 0 1.007812 0 0 0.115436 0 1.005725 0 0.060928 0 0.104629 0.109403 0 1.009501 0
55
+ H H6 1 0.15471446 0.95400329 0.12642431 1 0 0.100152 0 0.946524 0 0 0.112057 0 1.00777 0 0 0.115531 0 1.005687 0 0.060699 0 0.104665 0.1095 0 1.00946 0
56
+ H H7 1 0.95438092 0.15317221 0.87421602 1 0 0.098563 0 0.945738 0 0 0.110361 0 1.007115 0 0 0.113826 0 1.00503 0 0.082042 0 0.103774 0.1078 0 1.008808 0
57
+ H H8 1 0.39091364 0.49358618 0.53545427 1 0 0.088963 0 0.980499 0 0 0.100593 0 1.043728 0 0 0.102982 0 1.042924 0 0.056752 0 0.099563 0.098875 0 1.04437 0
58
+ H H9 1 0.49673010 0.39122903 0.46402293 1 0 0.08921 0 0.981212 0 0 0.101401 0 1.0437 0 0 0.10379 0 1.042919 0 0.030108 0 0.099714 0.099696 0 1.04429 0
59
+ H H10 1 0.99672736 0.89121951 0.03598067 1 0 0.089243 0 0.98111 0 0 0.10145 0 1.043584 0 0 0.103834 0 1.042803 0 0.030093 0 0.099759 0.099755 0 1.044165 0
60
+ H H11 1 0.89091530 0.99360161 0.96455204 1 0 0.088931 0 0.980248 0 0 0.10055 0 1.043535 0 0 0.102938 0 1.042731 0 0.056842 0 0.09951 0.09882 0 1.044178 0
61
+ H H12 1 0.27070150 0.46117146 0.43260114 1 0 0.095068 0 0.95981 0 0 0.104386 0 1.022073 0 0 0.107538 0 1.020304 0 0.08615 0 0.098395 0.102021 0 1.023517 0
62
+ H H13 1 0.46430658 0.27031117 0.56695351 1 0 0.093926 0 0.959067 0 0 0.103518 0 1.020944 0 0 0.106655 0 1.019168 0 0.097997 0 0.098556 0.101237 0 1.022274 0
63
+ H H14 1 0.96430359 0.77030878 0.93304919 1 0 0.093946 0 0.959052 0 0 0.103526 0 1.020936 0 0 0.106663 0 1.019162 0 0.09805 0 0.098557 0.101248 0 1.022261 0
64
+ H H15 1 0.77069375 0.96119521 0.06740201 1 0 0.095012 0 0.959618 0 0 0.104333 0 1.021887 0 0 0.107484 0 1.020119 0 0.086184 0 0.09837 0.101962 0 1.023341 0
65
+ H H16 1 0.11924820 0.66714975 0.39229799 1 0 0.106194 0 0.949118 0 0 0.115036 0 1.009271 0 0 0.118736 0 1.006812 0 0.117501 0 0.102558 0.112333 0 1.011142 0
66
+ H H17 1 0.66852315 0.11868093 0.60770066 1 0 0.105763 0 0.948692 0 0 0.114675 0 1.009065 0 0 0.118313 0 1.006652 0 0.104613 0 0.10191 0.112001 0 1.01092 0
67
+ H H18 1 0.16852047 0.61867854 0.89230115 1 0 0.105756 0 0.948635 0 0 0.114658 0 1.009026 0 0 0.118297 0 1.006611 0 0.104708 0 0.101877 0.111972 0 1.010893 0
68
+ H H19 1 0.61923834 0.16717234 0.10770066 1 0 0.106241 0 0.949077 0 0 0.115062 0 1.009244 0 0 0.118762 0 1.006785 0 0.117436 0 0.10258 0.112362 0 1.011112 0
69
+ H H20 1 0.08018147 0.90118889 0.45438461 1 0 0.084501 0 0.974227 0 0 0.095481 0 1.037782 0 0 0.098027 0 1.036594 0 0.052647 0 0.097396 0.093637 0 1.038747 0
70
+ H H21 1 0.90129974 0.07980726 0.54603552 1 0 0.083297 0 0.972966 0 0 0.09413 0 1.03667 0 0 0.096593 0 1.035654 0 0.060328 0 0.096823 0.092354 0 1.037492 0
71
+ H H22 1 0.40129994 0.57980012 0.95396493 1 0 0.083238 0 0.972863 0 0 0.094083 0 1.036573 0 0 0.096551 0 1.035549 0 0.060307 0 0.096789 0.092306 0 1.037395 0
72
+ H H23 1 0.58016750 0.40120672 0.04561043 1 0 0.084506 0 0.974235 0 0 0.095456 0 1.037806 0 0 0.098005 0 1.036612 0 0.052344 0 0.097481 0.093613 0 1.038767 0
73
+ H H24 1 0.12930085 0.05712076 0.55150041 1 0 0.094598 0 0.971795 0 0 0.105623 0 1.036301 0 0 0.108767 0 1.034008 0 0.072605 0 0.100335 0.103385 0 1.037945 0
74
+ H H25 1 0.05632478 0.12918014 0.44906112 1 0 0.094828 0 0.972165 0 0 0.106055 0 1.036412 0 0 0.109198 0 1.034162 0 0.068959 0 0.100205 0.103811 0 1.038061 0
75
+ H H26 1 0.55632941 0.62918250 0.05093798 1 0 0.094837 0 0.972226 0 0 0.106071 0 1.036466 0 0 0.109212 0 1.034216 0 0.068889 0 0.100219 0.103827 0 1.038112 0
76
+ H H27 1 0.62929398 0.55712431 0.94849328 1 0 0.094687 0 0.971834 0 0 0.105577 0 1.036474 0 0 0.108716 0 1.034184 0 0.072355 0 0.100338 0.103339 0 1.038116 0
77
+ H H28 1 0.94344950 0.67363127 0.71348301 1 0 0.098274 0 0.948263 0 0 0.104786 0 1.011174 0 0 0.107353 0 1.00883 0 0.163579 0 0.122363 0.10284 0 1.012952 0
78
+ H H29 1 0.67108517 0.94502705 0.28659264 1 0 0.098748 0 0.948494 0 0 0.105593 0 1.010585 0 0 0.108153 0 1.008305 0 0.165692 0 0.123199 0.10363 0 1.012367 0
79
+ H H30 1 0.17108536 0.44502587 0.21340736 1 0 0.098777 0 0.948469 0 0 0.105623 0 1.010561 0 0 0.108184 0 1.008283 0 0.165686 0 0.123214 0.10366 0 1.012343 0
80
+ H H31 1 0.44344588 0.17362772 0.78651699 1 0 0.098261 0 0.948285 0 0 0.104778 0 1.011158 0 0 0.107344 0 1.008815 0 0.163562 0 0.122369 0.102832 0 1.012935 0
81
+ H H32 1 0.78102178 0.82074607 0.64380336 1 0 0.129729 0 0.92754 0 0 0.139818 0 0.985014 0 0 0.143106 0 0.984207 0 0.124552 0 0.119287 0.137385 0 0.985865 0
82
+ H H33 1 0.81964012 0.78307343 0.35612279 1 0 0.131947 0 0.926879 0 0 0.141322 0 0.985001 0 0 0.144647 0 0.984178 0 0.136431 0 0.120003 0.138872 0 0.98586 0
83
+ H H34 1 0.31964366 0.28307106 0.14387856 1 0 0.131912 0 0.926878 0 0 0.141285 0 0.98501 0 0 0.14461 0 0.984187 0 0.13638 0 0.119975 0.138832 0 0.985876 0
84
+ H H35 1 0.28101917 0.32074133 0.85619754 1 0 0.129714 0 0.927495 0 0 0.139792 0 0.984995 0 0 0.143081 0 0.984187 0 0.124686 0 0.119286 0.137361 0 0.985848 0
85
+ H H36 1 0.90609050 0.51939940 0.49983609 1 0 0.114992 0 0.98764 0 0 0.11768 0 1.058424 0 0 0.120008 0 1.059326 0 0.127767 0 0.111296 0.11601 0 1.057944 0
86
+ H H37 1 0.51936302 0.90427403 0.50031882 1 0 0.11456 0 0.988587 0 0 0.118187 0 1.05833 0 0 0.120445 0 1.059359 0 0.12635 0 0.111455 0.116523 0 1.057856 0
87
+ H H38 1 0.01936640 0.40427047 0.99968163 1 0 0.114554 0 0.988624 0 0 0.118171 0 1.058382 0 0 0.120429 0 1.059411 0 0.126368 0 0.111455 0.116506 0 1.057908 0
88
+ H H39 1 0.40608961 0.01938991 0.00016571 1 0 0.11496 0 0.987669 0 0 0.117685 0 1.058407 0 0 0.120007 0 1.059328 0 0.127709 0 0.11129 0.116015 0 1.057927 0
89
+ H H40 1 0.06222943 0.38400741 0.57545391 1 0 0.087902 0 0.9531 0 0 0.094915 0 1.017825 0 0 0.097189 0 1.016025 0 0.146724 0 0.117232 0.093206 0 1.019168 0
90
+ H H41 1 0.38292319 0.06045062 0.42493200 1 0 0.087516 0 0.95193 0 0 0.094486 0 1.016602 0 0 0.096756 0 1.01484 0 0.158872 0 0.116982 0.092775 0 1.017931 0
91
+ H H42 1 0.88292766 0.56045179 0.07506755 1 0 0.087521 0 0.952009 0 0 0.094503 0 1.016657 0 0 0.096777 0 1.014896 0 0.158886 0 0.116973 0.092784 0 1.01801 0
92
+ H H43 1 0.56223080 0.88400265 0.92454519 1 0 0.087854 0 0.953107 0 0 0.094878 0 1.017821 0 0 0.097155 0 1.016017 0 0.146727 0 0.117234 0.09317 0 1.019166 0
93
+ H H44 1 0.38017817 0.60649006 0.73797372 1 0 0.45124 0 0.843018 0 0 0.416373 0 0.91042 0 0 0.428487 0 0.893091 0 0.65587 0 0.296451 0.407816 0 0.922636 0
94
+ H H45 1 0.60626690 0.38037106 0.26240814 1 0 0.45203 0 0.841308 0 0 0.416955 0 0.909123 0 0 0.429026 0 0.891826 0 0.655016 0 0.29646 0.408431 0 0.92131 0
95
+ H H46 1 0.10626950 0.88037343 0.23759096 1 0 0.452101 0 0.841207 0 0 0.417039 0 0.908996 0 0 0.429108 0 0.891701 0 0.654999 0 0.296495 0.408517 0 0.92118 0
96
+ H H47 1 0.88017867 0.10649363 0.76202673 1 0 0.451191 0 0.843085 0 0 0.41632 0 0.910491 0 0 0.428434 0 0.893163 0 0.655846 0 0.296418 0.407763 0 0.922708 0
97
+ H H48 1 0.43907882 0.43977271 0.72652473 1 0 0.445559 0 0.792972 0 0 0.428999 0 0.84282 0 0 0.437293 0 0.833716 0 0.633901 0 0.333501 0.42303 0 0.849461 0
98
+ H H49 1 0.44286959 0.44413728 0.27269264 1 0 0.445596 0 0.793833 0 0 0.428704 0 0.844162 0 0 0.43712 0 0.834825 0 0.636997 0 0.331844 0.422649 0 0.85097 0
99
+ H H50 1 0.94287111 0.94413370 0.22730646 1 0 0.445655 0 0.79378 0 0 0.42876 0 0.844111 0 0 0.437176 0 0.834774 0 0.637097 0 0.331864 0.422706 0 0.85092 0
100
+ H H51 1 0.93907630 0.93977388 0.77347302 1 0 0.445613 0 0.792926 0 0 0.429051 0 0.842779 0 0 0.437344 0 0.833676 0 0.633941 0 0.333532 0.423082 0 0.849422 0
101
+ C C52 1 0.22281649 0.11003851 0.66612540 1 0 0.6423 0 3.937668 0 0 0.595258 0 4.230194 0 0 0.629291 0 4.222779 0 1.551304 0 0.195825 0.572077 0 4.234427 0
102
+ C C53 1 0.10860943 0.22185302 0.33403131 1 0 0.643569 0 3.933635 0 0 0.596637 0 4.226 0 0 0.630752 0 4.218466 0 1.563946 0 0.196413 0.573398 0 4.230302 0
103
+ C C54 1 0.60862223 0.72185539 0.16596329 1 0 0.643718 0 3.933314 0 0 0.596701 0 4.225789 0 0 0.630819 0 4.218254 0 1.563305 0 0.196453 0.57346 0 4.23009 0
104
+ C C55 1 0.72282935 0.61005038 0.83387955 1 0 0.642298 0 3.937161 0 0 0.595343 0 4.229597 0 0 0.62938 0 4.22218 0 1.551003 0 0.195821 0.572158 0 4.233832 0
105
+ C C56 1 0.26460620 0.98338277 0.62409354 1 0 -0.055272 0 3.733262 0 0 -0.040285 0 3.968425 0 0 -0.046065 0 3.990232 0 -0.047462 0 -0.011072 -0.036591 0 3.95388 0
106
+ C C57 1 0.98288055 0.26401616 0.37600373 1 0 -0.054154 0 3.730823 0 0 -0.039412 0 3.965857 0 0 -0.045193 0 3.987703 0 -0.048348 0 -0.010277 -0.035703 0 3.951269 0
107
+ C C58 1 0.48288447 0.76401971 0.12399627 1 0 -0.054068 0 3.730674 0 0 -0.039263 0 3.965692 0 0 -0.045036 0 3.987538 0 -0.04836 0 -0.010213 -0.035555 0 3.951106 0
108
+ C C59 1 0.76460522 0.48338397 0.87590241 1 0 -0.055236 0 3.733465 0 0 -0.040269 0 3.968589 0 0 -0.046049 0 3.990392 0 -0.047586 0 -0.011053 -0.036571 0 3.954046 0
109
+ C C60 1 0.36066629 0.86971741 0.64513896 1 0 -0.062273 0 3.742989 0 0 -0.049517 0 3.983376 0 0 -0.054657 0 4.004403 0 -0.039027 0 -0.012519 -0.046217 0 3.969343 0
110
+ C C61 1 0.86973253 0.36006523 0.35468722 1 0 -0.061478 0 3.743819 0 0 -0.047825 0 3.98344 0 0 -0.052954 0 4.004492 0 -0.037519 0 -0.01252 -0.044541 0 3.969397 0
111
+ C C62 1 0.36973553 0.86006166 0.14531413 1 0 -0.061413 0 3.743765 0 0 -0.047813 0 3.983441 0 0 -0.052957 0 4.004508 0 -0.037552 0 -0.01253 -0.04453 0 3.969399 0
112
+ C C63 1 0.86066298 0.36971861 0.85485878 1 0 -0.062378 0 3.743228 0 0 -0.049595 0 3.983655 0 0 -0.054732 0 4.004676 0 -0.038999 0 -0.012536 -0.046296 0 3.969622 0
113
+ C C64 1 0.37949676 0.73927091 0.61015932 1 0 -0.120519 0 3.71655 0 0 -0.15594 0 3.976926 0 0 -0.156252 0 3.99447 0 -0.014671 0 -0.083733 -0.155626 0 3.96512 0
114
+ C C65 1 0.74034007 0.37918310 0.38952187 1 0 -0.122505 0 3.71826 0 0 -0.158992 0 3.977819 0 0 -0.15936 0 3.995459 0 0.006795 0 -0.084946 -0.158637 0 3.965925 0
115
+ C C66 1 0.24033778 0.87917477 0.11048084 1 0 -0.122534 0 3.718173 0 0 -0.159121 0 3.977761 0 0 -0.159481 0 3.995407 0 0.00701 0 -0.084968 -0.158763 0 3.965866 0
116
+ C C67 1 0.87948995 0.23927211 0.88984023 1 0 -0.120458 0 3.716462 0 0 -0.155867 0 3.97689 0 0 -0.156178 0 3.994437 0 -0.014446 0 -0.083703 -0.155551 0 3.965085 0
117
+ C C68 1 0.30729611 0.71677566 0.55281305 1 0 0.05155 0 3.812548 0 0 0.067919 0 4.03975 0 0 0.068055 0 4.062664 0 -0.014468 0 -0.012367 0.067861 0 4.024154 0
118
+ C C69 1 0.71820350 0.30717362 0.44700728 1 0 0.051684 0 3.814345 0 0 0.070276 0 4.039 0 0 0.070416 0 4.061904 0 -0.039795 0 -0.011411 0.070201 0 4.023424 0
119
+ C C70 1 0.21820355 0.80716529 0.05299588 1 0 0.051494 0 3.814352 0 0 0.070197 0 4.038865 0 0 0.070336 0 4.061766 0 -0.040381 0 -0.011464 0.070119 0 4.023292 0
120
+ C C71 1 0.80728719 0.21678756 0.94718785 1 0 0.051675 0 3.812284 0 0 0.067917 0 4.03968 0 0 0.068056 0 4.062589 0 -0.014615 0 -0.012388 0.067857 0 4.024083 0
121
+ C C72 1 0.32421128 0.58264054 0.51679005 1 0 -0.117381 0 3.744588 0 0 -0.138015 0 3.994177 0 0 -0.140656 0 4.014904 0 -0.029422 0 -0.090616 -0.136124 0 3.979992 0
122
+ C C73 1 0.58508259 0.32432184 0.48285916 1 0 -0.118374 0 3.748211 0 0 -0.140061 0 3.997189 0 0 -0.142699 0 4.017972 0 0.0157 0 -0.091796 -0.138174 0 3.982991 0
123
+ C C74 1 0.08508163 0.82431470 0.01714489 1 0 -0.118309 0 3.747978 0 0 -0.140051 0 3.996926 0 0 -0.14268 0 4.0177 0 0.016553 0 -0.091837 -0.138171 0 3.982735 0
124
+ C C75 1 0.82420470 0.08265243 0.98321175 1 0 -0.117402 0 3.74436 0 0 -0.138003 0 3.994002 0 0 -0.140642 0 4.014727 0 -0.029204 0 -0.090578 -0.136095 0 3.979802 0
125
+ C C76 1 0.25792083 0.56538540 0.46007241 1 0 -0.067661 0 3.754875 0 0 -0.081437 0 4.006527 0 0 -0.08268 0 4.02683 0 -0.077581 0 -0.092031 -0.08046 0 3.992656 0
126
+ C C77 1 0.56784345 0.25772828 0.53962634 1 0 -0.067585 0 3.753554 0 0 -0.08144 0 4.005555 0 0 -0.082723 0 4.025841 0 -0.134225 0 -0.092102 -0.080471 0 3.991681 0
127
+ C C78 1 0.06784513 0.75772351 0.96037546 1 0 -0.067662 0 3.753452 0 0 -0.081505 0 4.00547 0 0 -0.082787 0 4.025752 0 -0.134342 0 -0.092097 -0.080533 0 3.991589 0
128
+ C C79 1 0.75790888 0.06540085 0.03992849 1 0 -0.067622 0 3.754741 0 0 -0.08139 0 4.006361 0 0 -0.08263 0 4.026661 0 -0.077263 0 -0.092061 -0.080412 0 3.99249 0
129
+ C C80 1 0.17060648 0.68220954 0.43721991 1 0 -0.056793 0 3.744572 0 0 -0.072537 0 3.99928 0 0 -0.072988 0 4.017667 0 -0.048244 0 -0.088332 -0.072099 0 3.986678 0
130
+ C C81 1 0.68369652 0.17015175 0.56272650 1 0 -0.055744 0 3.740841 0 0 -0.071504 0 3.995316 0 0 -0.071918 0 4.013722 0 0.011763 0 -0.087227 -0.071087 0 3.982725 0
131
+ C C82 1 0.18369866 0.67015055 0.93727530 1 0 -0.055699 0 3.740895 0 0 -0.071448 0 3.995341 0 0 -0.071862 0 4.013748 0 0.011715 0 -0.087169 -0.071022 0 3.982756 0
132
+ C C83 1 0.67058434 0.18222738 0.06277784 1 0 -0.05705 0 3.74455 0 0 -0.072787 0 3.999263 0 0 -0.073241 0 4.017656 0 -0.048841 0 -0.088435 -0.072349 0 3.98666 0
133
+ C C84 1 0.14985110 0.81299224 0.47187534 1 0 -0.113308 0 3.748402 0 0 -0.135604 0 4.002827 0 0 -0.138314 0 4.022937 0 -0.069545 0 -0.08956 -0.133671 0 3.989146 0
134
+ C C85 1 0.81369151 0.14948478 0.52828632 1 0 -0.111418 0 3.745188 0 0 -0.133196 0 3.999373 0 0 -0.135934 0 4.019542 0 -0.080455 0 -0.088324 -0.13125 0 3.985633 0
135
+ C C86 1 0.31369147 0.64948476 0.97171458 1 0 -0.111304 0 3.745114 0 0 -0.1331 0 3.999282 0 0 -0.135838 0 4.019452 0 -0.080443 0 -0.088301 -0.131153 0 3.985535 0
136
+ C C87 1 0.64983433 0.31300651 0.02812106 1 0 -0.11304 0 3.748291 0 0 -0.135271 0 4.002629 0 0 -0.137981 0 4.02274 0 -0.069539 0 -0.089534 -0.133337 0 3.988948 0
137
+ C C88 1 0.21704059 0.83450741 0.53015418 1 0 0.048684 0 3.799045 0 0 0.069425 0 4.020934 0 0 0.069246 0 4.044987 0 -0.042112 0 -0.008896 0.069525 0 4.004603 0
138
+ C C89 1 0.83509869 0.21675311 0.46991291 1 0 0.048358 0 3.798506 0 0 0.068035 0 4.020841 0 0 0.06787 0 4.044892 0 -0.021036 0 -0.0098 0.068146 0 4.004478 0
139
+ C C90 1 0.33509935 0.71674953 0.03008889 1 0 0.048378 0 3.798459 0 0 0.068072 0 4.020712 0 0 0.067909 0 4.044761 0 -0.021052 0 -0.009777 0.068185 0 4.004349 0
140
+ C C91 1 0.71703533 0.33452049 0.96984266 1 0 0.048655 0 3.799179 0 0 0.069435 0 4.021038 0 0 0.069256 0 4.045094 0 -0.041405 0 -0.008836 0.069535 0 4.004708 0
141
+ C C92 1 0.19860668 0.96666221 0.56738355 1 0 -0.120405 0 3.707985 0 0 -0.152964 0 3.958287 0 0 -0.153504 0 3.977655 0 -0.008012 0 -0.087013 -0.15245 0 3.945153 0
142
+ C C93 1 0.96640045 0.19829337 0.43286772 1 0 -0.121514 0 3.706885 0 0 -0.154167 0 3.95789 0 0 -0.15481 0 3.977366 0 -0.01678 0 -0.086983 -0.153595 0 3.944672 0
143
+ C C94 1 0.46640594 0.69829098 0.06713183 1 0 -0.121607 0 3.706765 0 0 -0.154286 0 3.957753 0 0 -0.154928 0 3.977226 0 -0.01679 0 -0.087015 -0.153713 0 3.944536 0
144
+ C C95 1 0.69860461 0.46667291 0.93261330 1 0 -0.120434 0 3.708104 0 0 -0.152894 0 3.958427 0 0 -0.15343 0 3.977794 0 -0.008067 0 -0.086962 -0.152384 0 3.945293 0
145
+ C C96 1 0.45809978 0.90233408 0.70063313 1 0 0.656902 0 3.898283 0 0 0.60375 0 4.195279 0 0 0.638102 0 4.187869 0 1.565874 0 0.208751 0.580342 0 4.199588 0
146
+ C C97 1 0.90160769 0.45779884 0.29903140 1 0 0.653982 0 3.901026 0 0 0.600499 0 4.198151 0 0 0.634811 0 4.190828 0 1.56834 0 0.207016 0.577118 0 4.202399 0
147
+ C C98 1 0.40161115 0.95779883 0.20096860 1 0 0.654018 0 3.901035 0 0 0.600583 0 4.198103 0 0 0.6349 0 4.190777 0 1.567625 0 0.207068 0.577202 0 4.202352 0
148
+ C C99 1 0.95810200 0.40233291 0.79936642 1 0 0.657069 0 3.898151 0 0 0.603842 0 4.195248 0 0 0.638197 0 4.187831 0 1.565947 0 0.208739 0.580431 0 4.199562 0
149
+ C C100 1 0.93277757 0.64527938 0.66575390 1 0 0.160245 0 3.650337 0 0 0.126745 0 3.902403 0 0 0.135218 0 3.919957 0 0.520576 0 0.05848 0.121205 0 3.890553 0
150
+ C C101 1 0.64329785 0.93367014 0.33433616 1 0 0.162836 0 3.650715 0 0 0.129357 0 3.902929 0 0 0.137813 0 3.920469 0 0.477816 0 0.060297 0.123829 0 3.891081 0
151
+ C C102 1 0.14330215 0.43367371 0.16566384 1 0 0.162826 0 3.650698 0 0 0.129303 0 3.902923 0 0 0.137757 0 3.920462 0 0.478147 0 0.060267 0.123774 0 3.891075 0
152
+ C C103 1 0.43277395 0.14527583 0.83424610 1 0 0.160175 0 3.65044 0 0 0.126731 0 3.902414 0 0 0.135203 0 3.919971 0 0.520598 0 0.0585 0.121192 0 3.890566 0
153
+ C C104 1 0.84160938 0.72443445 0.62709347 1 0 -0.15504 0 3.636135 0 0 -0.175705 0 3.884556 0 0 -0.184504 0 3.905836 0 -0.078215 0 -0.064541 -0.170081 0 3.870436 0
154
+ C C105 1 0.72322072 0.84268772 0.37289032 1 0 -0.15776 0 3.637934 0 0 -0.178114 0 3.886563 0 0 -0.186983 0 3.907827 0 -0.037778 0 -0.065941 -0.172468 0 3.872425 0
155
+ C C106 1 0.22322588 0.34268892 0.12711148 1 0 -0.157788 0 3.637923 0 0 -0.178104 0 3.886574 0 0 -0.186969 0 3.907836 0 -0.038106 0 -0.065904 -0.172459 0 3.872435 0
156
+ C C107 1 0.34160530 0.22442734 0.87290744 1 0 -0.154897 0 3.636054 0 0 -0.175546 0 3.884468 0 0 -0.184355 0 3.905736 0 -0.078326 0 -0.064527 -0.169926 0 3.870353 0
157
+ C C108 1 0.83236708 0.67965899 0.56632624 1 0 0.191655 0 3.788522 0 0 0.192677 0 4.041554 0 0 0.197014 0 4.063988 0 0.311318 0 0.104306 0.18998 0 4.026398 0
158
+ C C109 1 0.67912982 0.83241660 0.43367421 1 0 0.19197 0 3.788585 0 0 0.193759 0 4.040449 0 0 0.198225 0 4.062725 0 0.316654 0 0.105043 0.191059 0 4.025269 0
159
+ C C110 1 0.17913320 0.33241305 0.06632714 1 0 0.192216 0 3.788635 0 0 0.193896 0 4.040641 0 0 0.198359 0 4.062919 0 0.316687 0 0.105083 0.191197 0 4.025447 0
160
+ C C111 1 0.33236751 0.17965069 0.93367466 1 0 0.19154 0 3.788525 0 0 0.192484 0 4.041644 0 0 0.196854 0 4.064025 0 0.311567 0 0.104262 0.189788 0 4.026487 0
161
+ C C112 1 0.91162712 0.55513566 0.54673349 1 0 -0.162597 0 3.714784 0 0 -0.181526 0 3.95907 0 0 -0.19048 0 3.984929 0 0.062357 0 -0.072211 -0.175817 0 3.941876 0
162
+ C C113 1 0.55451951 0.91042648 0.45339394 1 0 -0.16345 0 3.71739 0 0 -0.183328 0 3.960549 0 0 -0.192293 0 3.986429 0 0.062954 0 -0.072729 -0.177671 0 3.943416 0
163
+ C C114 1 0.05452258 0.41042055 0.04660606 1 0 -0.163571 0 3.717595 0 0 -0.183416 0 3.960809 0 0 -0.192383 0 3.986692 0 0.062914 0 -0.072798 -0.177753 0 3.943668 0
164
+ C C115 1 0.41162303 0.05512855 0.95326741 1 0 -0.162612 0 3.714771 0 0 -0.181555 0 3.959066 0 0 -0.190535 0 3.984949 0 0.06236 0 -0.072248 -0.175846 0 3.941871 0
165
+ C C116 1 0.99824221 0.48141670 0.58814844 1 0 0.13578 0 3.69899 0 0 0.106787 0 3.945153 0 0 0.113016 0 3.965836 0 0.441013 0 0.049607 0.102812 0 3.931215 0
166
+ C C117 1 0.48023719 0.99715481 0.41210373 1 0 0.135354 0 3.701381 0 0 0.106965 0 3.947208 0 0 0.113146 0 3.967963 0 0.411898 0 0.049218 0.103026 0 3.933193 0
167
+ C C118 1 0.98023676 0.49715126 0.08789492 1 0 0.135353 0 3.701405 0 0 0.106926 0 3.947217 0 0 0.113104 0 3.967976 0 0.411415 0 0.049257 0.102983 0 3.933198 0
168
+ C C119 1 0.49824389 0.98141194 0.91185156 1 0 0.135896 0 3.698784 0 0 0.106899 0 3.94497 0 0 0.113127 0 3.965648 0 0.440976 0 0.049653 0.102925 0 3.931034 0
169
+ N N120 1 0.01023121 0.52631809 0.64656328 1 0 -0.338265 0 3.273385 0 0 -0.253526 0 3.548376 0 0 -0.274768 0 3.564165 0 -1.256819 0 -0.319493 -0.239257 0 3.53761 0
170
+ N N121 1 0.52435740 0.01011193 0.35367358 1 0 -0.339913 0 3.275137 0 0 -0.256002 0 3.551007 0 0 -0.277189 0 3.566748 0 -1.259297 0 -0.321092 -0.241748 0 3.540234 0
171
+ N N122 1 0.02436234 0.51011429 0.14632597 1 0 -0.339932 0 3.275026 0 0 -0.255933 0 3.55082 0 0 -0.277119 0 3.566564 0 -1.258772 0 -0.321066 -0.241677 0 3.540045 0
172
+ N N123 1 0.51022962 0.02631454 0.85343627 1 0 -0.338225 0 3.27333 0 0 -0.253524 0 3.54832 0 0 -0.274766 0 3.564107 0 -1.256832 0 -0.319478 -0.239259 0 3.537559 0
173
+ N N124 1 0.74295385 0.76623763 0.52769732 1 0 -0.12206 0 2.947673 0 0 -0.099104 0 3.229886 0 0 -0.098352 0 3.237257 0 -0.428378 0 -0.12215 -0.099583 0 3.224952 0
174
+ N N125 1 0.76699820 0.74397999 0.47223963 1 0 -0.121947 0 2.94504 0 0 -0.099506 0 3.22684 0 0 -0.098795 0 3.23415 0 -0.479721 0 -0.122563 -0.100002 0 3.221921 0
175
+ N N126 1 0.26699879 0.24397287 0.02776172 1 0 -0.122019 0 2.945113 0 0 -0.099586 0 3.226953 0 0 -0.098873 0 3.234266 0 -0.479862 0 -0.122561 -0.100083 0 3.222032 0
176
+ N N127 1 0.24295591 0.26623290 0.97230358 1 0 -0.122053 0 2.947755 0 0 -0.099026 0 3.229943 0 0 -0.098281 0 3.237302 0 -0.42847 0 -0.12214 -0.099506 0 3.22501 0
177
+ O O128 1 0.20349530 0.07819282 0.72076038 1 0 -0.61169 0 1.899796 0 0 -0.569644 0 2.115935 0 0 -0.592903 0 2.107454 0 -1.153582 0 -0.323851 -0.553055 0 2.121129 0
178
+ O O129 1 0.07662453 0.20091045 0.27948728 1 0 -0.612769 0 1.90145 0 0 -0.57091 0 2.118178 0 0 -0.594191 0 2.109484 0 -1.156779 0 -0.32365 -0.554289 0 2.123511 0
179
+ O O130 1 0.57663321 0.70090806 0.22051407 1 0 -0.612993 0 1.900909 0 0 -0.571125 0 2.117699 0 0 -0.594411 0 2.109007 0 -1.156535 0 -0.32376 -0.554498 0 2.123029 0
180
+ O O131 1 0.70350933 0.57820469 0.77922881 1 0 -0.611877 0 1.898805 0 0 -0.569847 0 2.114892 0 0 -0.593119 0 2.106412 0 -1.153178 0 -0.323943 -0.553248 0 2.120086 0
181
+ O O132 1 0.34515458 0.48759886 0.73651203 1 0 -0.831693 0 1.894305 0 0 -0.766388 0 2.115213 0 0 -0.787891 0 2.079751 0 -1.240528 0 -0.562003 -0.751325 0 2.139879 0
182
+ O O133 1 0.48842230 0.34713071 0.26446963 1 0 -0.832339 0 1.895096 0 0 -0.766629 0 2.116104 0 0 -0.788166 0 2.080542 0 -1.243021 0 -0.561446 -0.751546 0 2.140853 0
183
+ O O134 1 0.98842662 0.84713069 0.23552902 1 0 -0.832462 0 1.895021 0 0 -0.766762 0 2.116034 0 0 -0.788296 0 2.080472 0 -1.243088 0 -0.56149 -0.751681 0 2.140786 0
184
+ O O135 1 0.84515237 0.98760241 0.76348707 1 0 -0.831679 0 1.894317 0 0 -0.766378 0 2.115227 0 0 -0.78788 0 2.079766 0 -1.240583 0 -0.561986 -0.751315 0 2.139893 0
185
+ O O136 1 0.20393763 0.24571205 0.64166036 1 0 -0.679289 0 2.016183 0 0 -0.6067 0 2.28134 0 0 -0.636586 0 2.26581 0 -1.170466 0 -0.342894 -0.585493 0 2.291045 0
186
+ O O137 1 0.24351113 0.20441731 0.35841259 1 0 -0.678848 0 2.013543 0 0 -0.605652 0 2.278114 0 0 -0.635656 0 2.262545 0 -1.176647 0 -0.341278 -0.584385 0 2.287903 0
187
+ O O138 1 0.74352043 0.70441967 0.14158561 1 0 -0.678825 0 2.013825 0 0 -0.605576 0 2.278411 0 0 -0.635576 0 2.262835 0 -1.176263 0 -0.341247 -0.584307 0 2.288198 0
188
+ O O139 1 0.70394250 0.74570728 0.85833784 1 0 -0.679173 0 2.0165 0 0 -0.606623 0 2.2816 0 0 -0.636506 0 2.266072 0 -1.170513 0 -0.342866 -0.585426 0 2.29132 0
189
+ O O140 1 0.46244359 0.78848816 0.73969794 1 0 -0.664386 0 2.064583 0 0 -0.581709 0 2.311936 0 0 -0.612154 0 2.295944 0 -1.165955 0 -0.315206 -0.560352 0 2.322235 0
190
+ O O141 1 0.78846697 0.46177732 0.26009537 1 0 -0.664876 0 2.063286 0 0 -0.581898 0 2.310864 0 0 -0.612364 0 2.294945 0 -1.167403 0 -0.315049 -0.560534 0 2.321125 0
191
+ O O142 1 0.28847105 0.96178206 0.23990418 1 0 -0.664957 0 2.063322 0 0 -0.58196 0 2.310858 0 0 -0.612425 0 2.294934 0 -1.166984 0 -0.315083 -0.560596 0 2.321121 0
192
+ O O143 1 0.96245032 0.28848579 0.76030432 1 0 -0.664419 0 2.064688 0 0 -0.581684 0 2.312042 0 0 -0.612135 0 2.296066 0 -1.165963 0 -0.315193 -0.560326 0 2.322344 0
193
+ O O144 1 0.54236546 0.03359793 0.70687029 1 0 -0.600314 0 1.897784 0 0 -0.548124 0 2.115607 0 0 -0.573492 0 2.106359 0 -1.158976 0 -0.309653 -0.530246 0 2.121352 0
194
+ O O145 1 0.03158917 0.54273453 0.29260105 1 0 -0.599015 0 1.899916 0 0 -0.54713 0 2.118109 0 0 -0.572491 0 2.108915 0 -1.161079 0 -0.309401 -0.52924 0 2.123797 0
195
+ O O146 1 0.53159691 0.04273098 0.20739895 1 0 -0.598994 0 1.899951 0 0 -0.547155 0 2.11814 0 0 -0.572513 0 2.108939 0 -1.160837 0 -0.309414 -0.529269 0 2.123835 0
196
+ O O147 1 0.04237218 0.53360505 0.79312655 1 0 -0.600469 0 1.897576 0 0 -0.548251 0 2.115437 0 0 -0.573622 0 2.106185 0 -1.159104 0 -0.309673 -0.530372 0 2.121187 0
qmof_database/relaxed_structures/qmof-76257fc.cif ADDED
@@ -0,0 +1,121 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_CdH10C16S2(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.84871425
5
+ _cell_length_b 9.84871136
6
+ _cell_length_c 12.93213074
7
+ _cell_angle_alpha 92.68408449
8
+ _cell_angle_beta 92.68402779
9
+ _cell_angle_gamma 91.23324339
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural CdH10C16S2(NO)4
12
+ _chemical_formula_sum 'Cd2 H20 C32 S4 N8 O8'
13
+ _cell_volume 1251.27543831
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 0.50558453 0.49441473 0.74999964 1 0 1.11103 0 1.669473 0 0 0.91812 0 2.116086 0 0 0.975158 0 2.066536 0 0 0.778697 0.877882 0 2.149721 0
49
+ Cd Cd1 1 0.49441449 0.50558479 0.25000006 1 0 1.111019 0 1.669482 0 0 0.918111 0 2.116097 0 0 0.975148 0 2.066546 0 0 0.778703 0.877876 0 2.149733 0
50
+ H H2 1 0.64865205 0.57460076 0.95958070 1 0 0.360409 0 0.905521 0 0 0.342826 0 0.967379 0 0 0.351102 0 0.959748 0 0 0.305645 0.337003 0 0.9727 0
51
+ H H3 1 0.42539990 0.35134813 0.54041941 1 0 0.360392 0 0.90558 0 0 0.342804 0 0.967436 0 0 0.351082 0 0.959804 0 0 0.305641 0.336983 0 0.972757 0
52
+ H H4 1 0.35134799 0.42539875 0.04041903 1 0 0.36039 0 0.905548 0 0 0.342804 0 0.967412 0 0 0.351081 0 0.95978 0 0 0.305653 0.336981 0 0.972741 0
53
+ H H5 1 0.57460016 0.64865240 0.45958113 1 0 0.360389 0 0.905589 0 0 0.342805 0 0.967441 0 0 0.351082 0 0.959809 0 0 0.30564 0.336982 0 0.972768 0
54
+ H H6 1 0.71925266 0.50383736 0.07339223 1 0 0.35568 0 0.916505 0 0 0.335951 0 0.980107 0 0 0.344833 0 0.972191 0 0 0.299872 0.329687 0 0.985663 0
55
+ H H7 1 0.49616272 0.28074731 0.42660786 1 0 0.355692 0 0.916501 0 0 0.335957 0 0.980113 0 0 0.344839 0 0.972196 0 0 0.299875 0.3297 0 0.985661 0
56
+ H H8 1 0.28074738 0.49616215 0.92660905 1 0 0.355623 0 0.916618 0 0 0.335909 0 0.980198 0 0 0.344791 0 0.972283 0 0 0.299879 0.329671 0 0.985708 0
57
+ H H9 1 0.50383734 0.71925322 0.57339269 1 0 0.355722 0 0.916425 0 0 0.335988 0 0.980037 0 0 0.34487 0 0.97212 0 0 0.299897 0.329727 0 0.985592 0
58
+ H H10 1 0.44424270 0.20759255 0.69937634 1 0 0.107359 0 0.973113 0 0 0.117244 0 1.035705 0 0 0.120503 0 1.03424 0 0 0.099852 0.114927 0 1.036838 0
59
+ H H11 1 0.79240758 0.55575815 0.80062295 1 0 0.107354 0 0.973124 0 0 0.117237 0 1.035717 0 0 0.120497 0 1.03425 0 0 0.099852 0.114921 0 1.036845 0
60
+ H H12 1 0.55575940 0.79240798 0.30062273 1 0 0.107362 0 0.973097 0 0 0.117243 0 1.035694 0 0 0.120502 0 1.034229 0 0 0.099847 0.114927 0 1.036823 0
61
+ H H13 1 0.20759146 0.44424239 0.19937679 1 0 0.107373 0 0.973107 0 0 0.117261 0 1.03569 0 0 0.120521 0 1.03422 0 0 0.099855 0.11494 0 1.036824 0
62
+ H H14 1 0.67209741 0.91429141 0.95948733 1 0 0.116432 0 0.927658 0 0 0.128292 0 0.983101 0 0 0.132141 0 0.980217 0 0 0.108918 0.125484 0 0.985239 0
63
+ H H15 1 0.08570857 0.32790281 0.54051365 1 0 0.116447 0 0.927671 0 0 0.128311 0 0.983112 0 0 0.132157 0 0.980228 0 0 0.108928 0.125498 0 0.985243 0
64
+ H H16 1 0.32790158 0.08570709 0.04051387 1 0 0.116455 0 0.927686 0 0 0.12832 0 0.983122 0 0 0.132167 0 0.980238 0 0 0.108924 0.125507 0 0.985256 0
65
+ H H17 1 0.91429149 0.67209772 0.45948767 1 0 0.116428 0 0.927683 0 0 0.128291 0 0.983123 0 0 0.132139 0 0.98024 0 0 0.108925 0.125478 0 0.985258 0
66
+ H H18 1 0.43935192 0.95539887 0.67307458 1 0 0.099143 0 0.946205 0 0 0.109246 0 1.005572 0 0 0.11314 0 1.002228 0 0 0.101584 0.106413 0 1.008011 0
67
+ H H19 1 0.04460154 0.56064940 0.82692501 1 0 0.099186 0 0.946181 0 0 0.109296 0 1.005535 0 0 0.11319 0 1.002192 0 0 0.101606 0.106465 0 1.007971 0
68
+ H H20 1 0.56064814 0.04460166 0.32692519 1 0 0.099195 0 0.946177 0 0 0.109302 0 1.005538 0 0 0.113195 0 1.002194 0 0 0.101604 0.106471 0 1.007976 0
69
+ H H21 1 0.95539751 0.43935114 0.17307473 1 0 0.099195 0 0.946173 0 0 0.109304 0 1.005528 0 0 0.113198 0 1.002186 0 0 0.101609 0.106473 0 1.007966 0
70
+ C C22 1 0.65181050 0.36804389 0.95676455 1 0 0.45414 0 3.842302 0 0 0.414635 0 4.146706 0 0 0.439513 0 4.156372 0 0 0.247512 0.397998 0 4.139457 0
71
+ C C23 1 0.63195727 0.34818841 0.54323623 1 0 0.454214 0 3.842221 0 0 0.414698 0 4.146635 0 0 0.439575 0 4.1563 0 0 0.247527 0.398059 0 4.139392 0
72
+ C C24 1 0.34818958 0.63195766 0.04323680 1 0 0.454057 0 3.842353 0 0 0.414586 0 4.146714 0 0 0.439464 0 4.156377 0 0 0.247471 0.397944 0 4.139475 0
73
+ C C25 1 0.36804279 0.65181212 0.45676354 1 0 0.454214 0 3.842292 0 0 0.4147 0 4.146706 0 0 0.439578 0 4.15637 0 0 0.247514 0.398057 0 4.139468 0
74
+ C C26 1 0.56625156 0.20442951 0.84325380 1 0 0.221271 0 3.857338 0 0 0.214224 0 4.101176 0 0 0.223404 0 4.124057 0 0 0.091599 0.208224 0 4.085535 0
75
+ C C27 1 0.79557059 0.43374678 0.65674534 1 0 0.221289 0 3.857377 0 0 0.214241 0 4.101204 0 0 0.223421 0 4.124087 0 0 0.091591 0.20824 0 4.085566 0
76
+ C C28 1 0.43374847 0.79557001 0.15674516 1 0 0.221288 0 3.857265 0 0 0.214242 0 4.101098 0 0 0.223422 0 4.123984 0 0 0.091593 0.208248 0 4.085457 0
77
+ C C29 1 0.20442846 0.56625376 0.34325362 1 0 0.221272 0 3.857298 0 0 0.214215 0 4.101134 0 0 0.223394 0 4.12402 0 0 0.091573 0.208216 0 4.085494 0
78
+ C C30 1 0.49611627 0.14461315 0.75526075 1 0 -0.163364 0 3.73979 0 0 -0.17999 0 3.989974 0 0 -0.186547 0 4.010314 0 0 -0.102911 -0.175846 0 3.97628 0
79
+ C C31 1 0.85538841 0.50388518 0.74474012 1 0 -0.163311 0 3.73978 0 0 -0.179927 0 3.98996 0 0 -0.186484 0 4.010301 0 0 -0.102885 -0.175778 0 3.976261 0
80
+ C C32 1 0.50388481 0.85538738 0.24473983 1 0 -0.163353 0 3.739786 0 0 -0.179963 0 3.989961 0 0 -0.186522 0 4.010303 0 0 -0.102899 -0.175819 0 3.976264 0
81
+ C C33 1 0.14461170 0.49611739 0.25526050 1 0 -0.16335 0 3.739802 0 0 -0.179955 0 3.989962 0 0 -0.186514 0 4.010304 0 0 -0.102902 -0.17581 0 3.976267 0
82
+ C C34 1 0.62959250 0.12062631 0.91672014 1 0 -0.051734 0 3.794392 0 0 -0.032987 0 4.052647 0 0 -0.037587 0 4.076723 0 0 -0.014495 -0.030231 0 4.036474 0
83
+ C C35 1 0.87937292 0.37040734 0.58328052 1 0 -0.051718 0 3.794429 0 0 -0.032967 0 4.052677 0 0 -0.037569 0 4.076754 0 0 -0.014471 -0.030221 0 4.036513 0
84
+ C C36 1 0.37040853 0.87937218 0.08328036 1 0 -0.051671 0 3.794325 0 0 -0.032921 0 4.052566 0 0 -0.037523 0 4.076644 0 0 -0.014447 -0.030172 0 4.0364 0
85
+ C C37 1 0.12062714 0.62959319 0.41672003 1 0 -0.051699 0 3.794342 0 0 -0.032935 0 4.052575 0 0 -0.037537 0 4.076653 0 0 -0.014464 -0.030181 0 4.036399 0
86
+ C C38 1 0.62488184 0.97980481 0.90326144 1 0 -0.08975 0 3.73582 0 0 -0.12494 0 3.990465 0 0 -0.122126 0 4.00911 0 0 -0.08572 -0.126465 0 3.977738 0
87
+ C C39 1 0.02019493 0.37511708 0.59673797 1 0 -0.08978 0 3.735769 0 0 -0.124979 0 3.990402 0 0 -0.122164 0 4.009043 0 0 -0.085749 -0.126495 0 3.977662 0
88
+ C C40 1 0.37511617 0.02019471 0.09673744 1 0 -0.089848 0 3.735794 0 0 -0.125046 0 3.990432 0 0 -0.122232 0 4.009073 0 0 -0.08577 -0.12656 0 3.977697 0
89
+ C C41 1 0.97980411 0.62488345 0.40326253 1 0 -0.089741 0 3.73573 0 0 -0.124939 0 3.990356 0 0 -0.122127 0 4.009 0 0 -0.085733 -0.126459 0 3.97762 0
90
+ C C42 1 0.49294951 0.00398173 0.74104730 1 0 -0.051879 0 3.75418 0 0 -0.079652 0 4.00654 0 0 -0.076322 0 4.025089 0 0 -0.089841 -0.081515 0 3.993871 0
91
+ C C43 1 0.99601814 0.50705127 0.75895188 1 0 -0.051998 0 3.754282 0 0 -0.079793 0 4.006649 0 0 -0.076468 0 4.025199 0 0 -0.089896 -0.081662 0 3.993982 0
92
+ C C44 1 0.50705053 0.99601779 0.25895088 1 0 -0.051981 0 3.754292 0 0 -0.07977 0 4.006654 0 0 -0.076446 0 4.025205 0 0 -0.089869 -0.081637 0 3.993992 0
93
+ C C45 1 0.00398194 0.49295028 0.24104871 1 0 -0.051979 0 3.754276 0 0 -0.079777 0 4.006643 0 0 -0.076452 0 4.025195 0 0 -0.089861 -0.081639 0 3.993974 0
94
+ C C46 1 0.55096381 0.77112860 0.79550550 1 0 0.643415 0 3.931024 0 0 0.591893 0 4.22448 0 0 0.626822 0 4.218086 0 0 0.195005 0.568244 0 4.227985 0
95
+ C C47 1 0.22887096 0.44903529 0.70449232 1 0 0.643274 0 3.931198 0 0 0.591749 0 4.224667 0 0 0.626675 0 4.21828 0 0 0.194936 0.568094 0 4.22818 0
96
+ C C48 1 0.44903521 0.22887092 0.20449265 1 0 0.643369 0 3.931065 0 0 0.591841 0 4.224528 0 0 0.626766 0 4.21814 0 0 0.194987 0.5682 0 4.228023 0
97
+ C C49 1 0.77112704 0.55096423 0.29550811 1 0 0.643312 0 3.931133 0 0 0.591798 0 4.224574 0 0 0.626724 0 4.218187 0 0 0.194976 0.568146 0 4.228081 0
98
+ C C50 1 0.55697305 0.92108977 0.81362249 1 0 -0.089868 0 3.805056 0 0 -0.071772 0 4.053586 0 0 -0.082867 0 4.078805 0 0 -0.033419 -0.064713 0 4.036642 0
99
+ C C51 1 0.07891023 0.44302763 0.68637855 1 0 -0.089803 0 3.805043 0 0 -0.071683 0 4.053532 0 0 -0.082769 0 4.078743 0 0 -0.033372 -0.064617 0 4.036582 0
100
+ C C52 1 0.44302800 0.07890974 0.18637882 1 0 -0.08979 0 3.805013 0 0 -0.07168 0 4.053512 0 0 -0.082762 0 4.078722 0 0 -0.033379 -0.064623 0 4.03657 0
101
+ C C53 1 0.92108983 0.55697290 0.31362199 1 0 -0.089833 0 3.805044 0 0 -0.071723 0 4.05354 0 0 -0.082809 0 4.078754 0 0 -0.033421 -0.064664 0 4.036595 0
102
+ S S54 1 0.70711365 0.22190482 0.01802738 1 0 0.047666 0 2.317531 0 0 0.047753 0 2.597024 0 0 0.045138 0 2.597882 0 0 0.088027 0.049344 0 2.59658 0
103
+ S S55 1 0.77809627 0.29288577 0.48197262 1 0 0.047637 0 2.317544 0 0 0.047723 0 2.597036 0 0 0.045109 0 2.597894 0 0 0.088028 0.049321 0 2.596593 0
104
+ S S56 1 0.29288537 0.77809469 0.98197231 1 0 0.047681 0 2.317517 0 0 0.047752 0 2.596991 0 0 0.045139 0 2.597848 0 0 0.088044 0.049353 0 2.596544 0
105
+ S S57 1 0.22190481 0.70711476 0.51802796 1 0 0.047635 0 2.317507 0 0 0.047718 0 2.596992 0 0 0.045104 0 2.59785 0 0 0.08803 0.049313 0 2.596545 0
106
+ N N58 1 0.68361370 0.49201932 0.99734803 1 0 -0.66011 0 3.106522 0 0 -0.621294 0 3.337819 0 0 -0.643394 0 3.33371 0 0 -0.566073 -0.605947 0 3.3403 0
107
+ N N59 1 0.50798076 0.31638618 0.50265278 1 0 -0.660133 0 3.106574 0 0 -0.621299 0 3.337867 0 0 -0.6434 0 3.333757 0 0 -0.566065 -0.605955 0 3.340342 0
108
+ N N60 1 0.31638628 0.50797816 0.00265085 1 0 -0.66003 0 3.10654 0 0 -0.621223 0 3.337806 0 0 -0.643323 0 3.333697 0 0 -0.566068 -0.605893 0 3.340249 0
109
+ N N61 1 0.49201928 0.68361334 0.49734695 1 0 -0.66017 0 3.106546 0 0 -0.621341 0 3.337836 0 0 -0.643442 0 3.333726 0 0 -0.56609 -0.605992 0 3.340323 0
110
+ N N62 1 0.58023430 0.34228161 0.86763138 1 0 -0.528425 0 3.194991 0 0 -0.456135 0 3.475711 0 0 -0.484148 0 3.489007 0 0 -0.369626 -0.436856 0 3.465796 0
111
+ N N63 1 0.65771943 0.41976533 0.63236944 1 0 -0.528494 0 3.195063 0 0 -0.456206 0 3.475789 0 0 -0.484217 0 3.489083 0 0 -0.369661 -0.436923 0 3.465877 0
112
+ N N64 1 0.41976470 0.65771689 0.13236751 1 0 -0.528435 0 3.19508 0 0 -0.456174 0 3.475811 0 0 -0.48418 0 3.489093 0 0 -0.369662 -0.436898 0 3.465904 0
113
+ N N65 1 0.34228168 0.58023621 0.36763118 1 0 -0.528478 0 3.19501 0 0 -0.4562 0 3.475763 0 0 -0.484208 0 3.489048 0 0 -0.369641 -0.436917 0 3.465852 0
114
+ O O66 1 0.59830115 0.69377338 0.86410778 1 0 -0.664229 0 1.988802 0 0 -0.603245 0 2.223312 0 0 -0.630467 0 2.213018 0 0 -0.332023 -0.584266 0 2.229709 0
115
+ O O67 1 0.30622688 0.40170091 0.63589322 1 0 -0.664091 0 1.988925 0 0 -0.60311 0 2.223448 0 0 -0.630328 0 2.21315 0 0 -0.331948 -0.584133 0 2.22985 0
116
+ O O68 1 0.40169990 0.30622613 0.13589276 1 0 -0.664188 0 1.988868 0 0 -0.603205 0 2.223389 0 0 -0.630426 0 2.213095 0 0 -0.332004 -0.584232 0 2.229787 0
117
+ O O69 1 0.69377315 0.59829860 0.36410806 1 0 -0.664127 0 1.988888 0 0 -0.60315 0 2.223394 0 0 -0.630369 0 2.2131 0 0 -0.331991 -0.584172 0 2.229795 0
118
+ O O70 1 0.49546134 0.72113816 0.70948167 1 0 -0.661678 0 2.030992 0 0 -0.591107 0 2.272322 0 0 -0.620719 0 2.261853 0 0 -0.333262 -0.570431 0 2.278741 0
119
+ O O71 1 0.27886229 0.50453814 0.79051852 1 0 -0.661652 0 2.030935 0 0 -0.591103 0 2.27227 0 0 -0.620717 0 2.261807 0 0 -0.333281 -0.570429 0 2.278693 0
120
+ O O72 1 0.50453768 0.27886136 0.29051880 1 0 -0.661645 0 2.030957 0 0 -0.591079 0 2.272292 0 0 -0.620692 0 2.261825 0 0 -0.333248 -0.570405 0 2.278709 0
121
+ O O73 1 0.72113777 0.49546239 0.20948203 1 0 -0.661675 0 2.03096 0 0 -0.591119 0 2.272302 0 0 -0.620726 0 2.261821 0 0 -0.333272 -0.57044 0 2.278723 0
qmof_database/relaxed_structures/qmof-782ea07.cif ADDED
@@ -0,0 +1,78 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH20(C8O5)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.89933927
5
+ _cell_length_b 5.57842179
6
+ _cell_length_c 15.12908119
7
+ _cell_angle_alpha 87.54732447
8
+ _cell_angle_beta 83.86372693
9
+ _cell_angle_gamma 84.92221323
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH20(C8O5)2
12
+ _chemical_formula_sum 'Ni1 H20 C16 O10'
13
+ _cell_volume 409.27203177
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
+ Ni Ni0 1 0.99999302 0.00000503 0.00000255 1 0.592179 0.923376 0.010269 2.282514 0.01
33
+ H H1 1 0.33460319 0.45098914 0.23244995 1 0.114387 0.112945 -1.6e-05 0.965229 0.0
34
+ H H2 1 0.66540904 0.54900802 0.76755246 1 0.114386 0.112971 -1.6e-05 0.965252 0.0
35
+ H H3 1 0.07877275 0.30087440 0.30283947 1 0.10588 0.090344 -0.000361 1.03804 0.0
36
+ H H4 1 0.92122390 0.69911531 0.69716622 1 0.105881 0.090305 -0.00036 1.038001 0.0
37
+ H H5 1 0.42610839 0.41131679 0.37774631 1 0.098275 0.100364 -8e-05 1.056611 0.0
38
+ H H6 1 0.57390097 0.58868757 0.62225477 1 0.098266 0.100404 -8e-05 1.056702 0.0
39
+ H H7 1 0.71277769 0.36402913 0.49918835 1 0.097113 0.094777 6e-06 1.039465 0.0
40
+ H H8 1 0.28724433 0.63595377 0.50081125 1 0.097155 0.094901 5e-06 1.039493 0.0
41
+ H H9 1 0.06091609 0.67558472 0.40170820 1 0.095001 0.087766 -1.8e-05 1.044819 0.0
42
+ H H10 1 0.93908769 0.32441427 0.59828853 1 0.095 0.087804 -1.8e-05 1.04471 0.0
43
+ H H11 1 0.77033427 0.72309651 0.27957272 1 0.101336 0.114134 9e-06 1.031985 0.0
44
+ H H12 1 0.22967483 0.27689168 0.72042594 1 0.101293 0.114057 9e-06 1.03188 0.0
45
+ H H13 1 0.75455640 0.69079132 0.12038543 1 0.303695 0.396508 5.6e-05 0.936869 0.0
46
+ H H14 1 0.24544065 0.30921291 0.87961543 1 0.303668 0.396463 5.6e-05 0.936932 0.0
47
+ H H15 1 0.53958811 0.92597527 0.12635249 1 0.304974 0.385307 -6.8e-05 0.949519 0.0
48
+ H H16 1 0.46041554 0.07402535 0.87365215 1 0.304983 0.385307 -6.8e-05 0.949514 0.0
49
+ H H17 1 0.74359762 0.35942074 0.05596045 1 0.296253 0.374406 0.000227 0.970823 0.0
50
+ H H18 1 0.25638514 0.64058319 0.94404753 1 0.29624 0.374391 0.000227 0.97088 0.0
51
+ H H19 1 0.57655918 0.27194504 0.97546400 1 0.29688 0.395216 0.00066 0.9375 0.0
52
+ H H20 1 0.42343094 0.72806627 0.02453966 1 0.296933 0.395266 0.000659 0.937411 0.0
53
+ C C21 1 0.06593011 0.26079021 0.16312786 1 0.220549 0.615286 -0.001443 4.138257 0.0
54
+ C C22 1 0.93403871 0.73922805 0.83687712 1 0.220479 0.61519 -0.001443 4.138488 0.0
55
+ C C23 1 0.22601110 0.28515574 0.24267911 1 -0.067214 -0.131095 -0.005142 3.881636 -0.005
56
+ C C24 1 0.77398412 0.71484663 0.75732382 1 -0.067245 -0.131096 -0.005141 3.88174 -0.005
57
+ C C25 1 0.57448835 0.06855720 0.32062975 1 0.079707 0.255327 2.9e-05 4.05706 0.0
58
+ C C26 1 0.42552690 0.93144921 0.67936251 1 0.079636 0.255339 2.9e-05 4.057181 0.0
59
+ C C27 1 0.56282131 0.24805993 0.38296594 1 -0.111277 -0.218202 -0.000159 4.03333 0.0
60
+ C C28 1 0.43719332 0.75193379 0.61702981 1 -0.111258 -0.218314 -0.000159 4.033395 0.0
61
+ C C29 1 0.72974100 0.21962408 0.45230922 1 -0.093642 -0.108483 -5.4e-05 3.99487 0.0
62
+ C C30 1 0.27025042 0.78035676 0.54768686 1 -0.093775 -0.10873 -5.4e-05 3.995025 0.0
63
+ C C31 1 0.91317884 0.01461820 0.46269485 1 -0.021353 0.038981 -4.1e-05 4.017757 0.0
64
+ C C32 1 0.08682077 0.98536278 0.53729896 1 -0.021209 0.039236 -4.1e-05 4.01756 0.0
65
+ C C33 1 0.92186764 0.83825484 0.39816737 1 -0.092709 -0.103138 -1.3e-05 3.985046 0.0
66
+ C C34 1 0.07814697 0.16173891 0.60182640 1 -0.092703 -0.103256 -1.3e-05 3.985007 0.0
67
+ C C35 1 0.75738267 0.86272689 0.32855465 1 -0.105434 -0.189754 1.6e-05 3.972416 0.0
68
+ C C36 1 0.24262636 0.13726148 0.67143542 1 -0.105378 -0.189611 1.6e-05 3.972377 0.0
69
+ O O37 1 0.16107730 0.09920705 0.10851426 1 -0.300839 -0.531611 -0.042741 2.379887 -0.045
70
+ O O38 1 0.83892490 0.90080627 0.89148564 1 -0.300769 -0.531471 -0.042724 2.380118 -0.045
71
+ O O39 1 0.85128719 0.40302230 0.15816640 1 -0.312701 -0.567854 -0.000511 2.242157 -0.001
72
+ O O40 1 0.14870929 0.59698728 0.84183705 1 -0.312706 -0.56792 -0.000512 2.242107 -0.001
73
+ O O41 1 0.41841925 0.07923322 0.25050569 1 -0.177185 -0.188819 -0.00023 2.620186 0.0
74
+ O O42 1 0.58158002 0.92076933 0.74949049 1 -0.177079 -0.18873 -0.00023 2.620279 0.0
75
+ O O43 1 0.66479310 0.82366815 0.08535273 1 -0.555053 -0.759397 0.006028 2.207472 0.006
76
+ O O44 1 0.33519926 0.17634143 0.91464889 1 -0.555077 -0.759364 0.006027 2.20736 0.006
77
+ O O45 1 0.75951009 0.30650826 0.99324915 1 -0.572742 -0.724742 0.038705 2.201832 0.039
78
+ O O46 1 0.24047840 0.69349938 0.00675660 1 -0.572806 -0.724786 0.038704 2.201836 0.039
qmof_database/relaxed_structures/qmof-83713ea.cif ADDED
@@ -0,0 +1,112 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_Cu3H24C14(N13O)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.81462354
5
+ _cell_length_b 9.36404596
6
+ _cell_length_c 11.03467397
7
+ _cell_angle_alpha 100.88119262
8
+ _cell_angle_beta 103.84473845
9
+ _cell_angle_gamma 108.86828050
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural Cu3H24C14(N13O)2
12
+ _chemical_formula_sum 'Cu3 H24 C14 N26 O2'
13
+ _cell_volume 710.07838635
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 0.44476563 0.15781112 0.10063403 1 0.804811 0.589689 1.908279 0.377 0.8143 0.740465 2.31636 0.537 0.910995 0.862035 2.239265 0.641 0.764338 0.762102 0.647024 2.364812 0.464
45
+ Cu Cu1 1 0.55701070 0.84260275 0.89947457 1 0.805022 -0.58591 1.904055 -0.387 0.815089 -0.719645 2.311641 -0.536 0.910458 -0.818715 2.235274 -0.636 0.764568 0.763683 -0.648609 2.359428 -0.47
46
+ Cu Cu2 1 0.99828788 0.99839858 0.99932757 1 0.758365 -0.548647 2.041916 -0.363 0.796102 -0.708664 2.432877 -0.529 0.888454 -0.813463 2.36008 -0.634 0.770066 0.748259 -0.628803 2.476171 -0.457
47
+ H H3 1 0.97281079 0.14654691 0.56685593 1 0.071652 0.000776 0.94413 0.001 0.076764 0.000448 1.015654 0.0 0.078906 0.000289 1.012158 0.0 0.11435 0.075175 0.000578 1.018309 0.001
48
+ H H4 1 0.02740894 0.85328011 0.43322274 1 0.071654 -0.000655 0.944555 -0.001 0.077175 -0.000434 1.015604 0.0 0.079186 -0.00027 1.012202 0.0 0.114616 0.075623 -0.000589 1.018252 -0.001
49
+ H H5 1 0.71096770 0.89378441 0.40829891 1 0.120685 8.3e-05 0.977413 0.0 0.125527 0.000172 1.046745 0.0 0.128948 0.000159 1.046487 0.0 0.106019 0.122937 0.000148 1.047374 0.0
50
+ H H6 1 0.28904372 0.10606773 0.59187714 1 0.120071 -0.000308 0.978347 0.0 0.125246 -0.000445 1.047233 0.0 0.128844 -0.000373 1.046712 0.0 0.105864 0.122364 -0.00048 1.048254 0.0
51
+ H H7 1 0.49659390 0.92147052 0.20863732 1 0.080909 0.000912 0.970566 0.002 0.089191 0.00113 1.0417 0.002 0.091108 0.000999 1.039187 0.001 0.116335 0.087859 0.001158 1.043273 0.002
52
+ H H8 1 0.50376728 0.07842234 0.79140500 1 0.081142 -0.000977 0.970717 -0.002 0.089605 -0.001134 1.041538 -0.002 0.091527 -0.000908 1.038973 -0.001 0.116014 0.088102 -0.001273 1.043395 -0.002
53
+ H H9 1 0.69038151 0.45046270 0.26976901 1 0.345491 -5.2e-05 0.928703 0.0 0.322914 -9.1e-05 1.000144 0.0 0.330603 -8.9e-05 0.993669 0.0 0.300759 0.317405 -7.8e-05 1.004926 0.0
54
+ H H10 1 0.30957542 0.54956314 0.73054578 1 0.34554 0.000136 0.929127 0.0 0.323111 0.000137 1.000227 0.0 0.330878 0.000134 0.993639 0.0 0.300788 0.31749 0.000125 1.005163 0.0
55
+ H H11 1 0.90090717 0.53598053 0.41061282 1 0.321905 -0.000292 0.945317 0.0 0.294498 -0.000275 1.024719 0.0 0.303851 -0.000166 1.016904 0.0 0.293343 0.287918 -0.000384 1.030198 0.0
56
+ H H12 1 0.09911007 0.46394603 0.58961584 1 0.322144 0.000348 0.945394 0.0 0.294656 0.000322 1.024924 0.0 0.304038 0.000212 1.017068 0.0 0.293352 0.288011 0.00042 1.030489 0.0
57
+ H H13 1 0.29604110 0.50956130 0.04840898 1 0.03998 0.000279 0.927695 0.0 0.048186 0.000247 0.998994 0.0 0.050484 0.000218 0.993728 0.0 0.118002 0.046421 0.000272 1.002731 0.0
58
+ H H14 1 0.70404684 0.49045748 0.95160878 1 0.040217 -0.000215 0.927952 0.0 0.048512 -0.000194 0.999122 0.0 0.050671 -0.000155 0.993986 0.0 0.118089 0.04693 -0.00023 1.002627 0.0
59
+ H H15 1 0.48276231 0.50377498 0.37899116 1 0.104857 0.000113 0.959191 0.0 0.124695 0.000118 1.021419 0.0 0.125779 0.0001 1.021489 0.0 0.107656 0.12378 0.000122 1.021541 0.0
60
+ H H16 1 0.51727779 0.49627678 0.62102643 1 0.104964 -5.8e-05 0.959277 0.0 0.124627 -7.9e-05 1.021606 0.0 0.125669 -6.5e-05 1.021701 0.0 0.107779 0.1238 -9e-05 1.021651 0.0
61
+ H H17 1 0.25403799 0.48242096 0.39465122 1 0.100932 0.00014 0.938237 0.0 0.118119 0.000143 1.007682 0.0 0.118972 0.000118 1.007668 0.0 0.101533 0.11747 0.000127 1.00792 0.0
62
+ H H18 1 0.74586183 0.51748873 0.60518697 1 0.100934 -0.000215 0.938514 0.0 0.11814 -0.000222 1.007855 0.0 0.118845 -0.000158 1.008044 0.0 0.101727 0.117739 -0.000237 1.00778 0.0
63
+ H H19 1 0.44066439 0.67438399 0.44362823 1 0.09204 -0.000397 0.946065 0.0 0.110263 -0.000456 1.013563 0.0 0.110871 -0.000393 1.013537 0.0 0.097839 0.109931 -0.000501 1.013548 0.0
64
+ H H20 1 0.55932404 0.32556562 0.55647414 1 0.092513 -4.4e-05 0.944684 0.0 0.110635 3.3e-05 1.012245 0.0 0.111218 3.4e-05 1.012343 0.0 0.098051 0.110288 -1.5e-05 1.012128 0.0
65
+ H H21 1 0.13320099 0.63678532 0.11223130 1 0.097347 -0.000419 0.969792 0.0 0.11773 -0.00033 1.036418 0.0 0.118188 -0.00023 1.037318 0.0 0.105352 0.117395 -0.000408 1.035772 0.0
66
+ H H22 1 0.86694462 0.36323564 0.88774129 1 0.097696 0.000371 0.970001 0.0 0.118101 0.000272 1.03646 0.0 0.118509 0.000187 1.03734 0.0 0.105591 0.117809 0.000335 1.035815 0.0
67
+ H H23 1 0.23803371 0.76622437 0.27458620 1 0.092541 -3.2e-05 0.937381 0.0 0.112241 -6.3e-05 1.002283 0.0 0.113026 -5.4e-05 1.002158 0.0 0.096137 0.111534 -7.5e-05 1.002672 0.0
68
+ H H24 1 0.76187855 0.23377665 0.72541080 1 0.092655 -3e-05 0.937507 0.0 0.112303 -2.8e-05 1.002485 0.0 0.113055 -2.1e-05 1.002394 0.0 0.096257 0.11165 -3.7e-05 1.002815 0.0
69
+ H H25 1 0.04969600 0.57921898 0.23916768 1 0.09864 -0.00026 0.966736 0.0 0.113618 -0.000259 1.040325 0.0 0.114403 -0.000214 1.040572 0.0 0.098623 0.113363 -0.000293 1.039541 0.0
70
+ H H26 1 0.95034527 0.42070287 0.76076434 1 0.098643 -0.000168 0.966945 0.0 0.113682 -0.000166 1.040482 0.0 0.11457 -0.000125 1.04058 0.0 0.098655 0.113339 -0.000217 1.039832 0.0
71
+ C C27 1 0.77167607 0.29617727 0.35546654 1 0.631917 -0.001263 3.795613 -0.001 0.58977 0.001185 4.064491 0.001 0.61803 0.000433 4.072654 0.0 0.347419 0.571308 0.001661 4.058571 0.002
72
+ C C28 1 0.22846210 0.70372895 0.64468242 1 0.632383 0.001714 3.796196 0.002 0.590914 -0.001136 4.064032 -0.001 0.619118 -0.000275 4.072263 0.0 0.348007 0.57256 -0.001812 4.057952 -0.002
73
+ C C29 1 0.87186903 0.14743207 0.47944419 1 0.206092 -0.005556 3.739892 -0.005 0.171161 -0.001946 4.002363 -0.002 0.187202 -0.002173 4.01398 -0.002 0.066142 0.160746 -0.001634 3.993625 -0.001
74
+ C C30 1 0.12833414 0.85241030 0.52064134 1 0.206214 0.00545 3.74098 0.005 0.171018 0.001623 4.003315 0.002 0.186904 0.002079 4.015196 0.002 0.066447 0.160781 0.001057 3.994463 0.001
75
+ C C31 1 0.72799902 0.00788954 0.39269332 1 -0.240131 0.007155 3.767035 0.007 -0.258494 0.003849 4.033288 0.004 -0.274177 0.003286 4.054468 0.004 -0.115531 -0.247715 0.003885 4.017768 0.004
76
+ C C32 1 0.27218728 0.99195054 0.60740893 1 -0.240361 -0.007512 3.769264 -0.007 -0.258703 -0.004007 4.03525 -0.004 -0.274209 -0.003365 4.056106 -0.004 -0.11592 -0.248198 -0.004527 4.020287 -0.005
77
+ C C33 1 0.60979165 0.02315478 0.28469344 1 0.196035 -0.004892 3.709014 -0.005 0.16066 -0.000674 3.963637 -0.001 0.177499 -0.001293 3.978777 -0.002 0.052013 0.150245 -0.000132 3.95276 -0.001
78
+ C C34 1 0.39044154 0.97671234 0.71539474 1 0.194865 0.005026 3.709381 0.005 0.159649 0.000202 3.96352 0.001 0.176499 0.001179 3.978578 0.002 0.05196 0.149296 -0.000359 3.952793 0.001
79
+ C C35 1 0.35829494 0.49554660 0.14417633 1 0.419902 -0.000809 3.805653 -0.001 0.347958 -0.000766 4.097309 -0.001 0.37822 -0.000602 4.0943 -0.001 0.173499 0.327928 -0.000722 4.098433 -0.001
80
+ C C36 1 0.64201945 0.50465493 0.85587781 1 0.419533 0.000692 3.805679 0.001 0.347647 0.000494 4.097216 0.001 0.377936 0.000395 4.094347 0.001 0.173832 0.327557 0.000356 4.098131 0.0
81
+ C C37 1 0.37660274 0.55700559 0.37233921 1 -0.160621 -4.6e-05 3.643756 0.0 -0.259171 -9.8e-05 3.887842 0.0 -0.255604 -9.1e-05 3.897228 0.0 -0.137722 -0.261436 -0.000164 3.88138 0.0
82
+ C C38 1 0.62340774 0.44301665 0.62766146 1 -0.160454 -0.000232 3.643483 0.0 -0.258787 -0.000218 3.887548 0.0 -0.255217 -0.000142 3.897033 0.0 -0.137392 -0.261075 -0.000244 3.880901 0.0
83
+ C C39 1 0.17663029 0.64218570 0.21538993 1 -0.177603 -0.00061 3.687494 0.0 -0.28247 -0.000676 3.943422 0.0 -0.278979 -0.000537 3.953763 0.0 -0.14157 -0.284485 -0.000796 3.935909 0.0
84
+ C C40 1 0.82343659 0.35782469 0.78459213 1 -0.177702 -0.000242 3.68683 0.0 -0.282544 -0.000261 3.942492 0.0 -0.278961 -0.000222 3.952716 0.0 -0.141627 -0.284618 -0.000324 3.935041 0.0
85
+ N N41 1 0.62834891 0.16434239 0.26520724 1 -0.464107 0.070747 3.233398 0.079 -0.405712 0.058679 3.518946 0.072 -0.44481 0.051875 3.534748 0.066 -0.361415 -0.383012 0.059292 3.510211 0.071
86
+ N N42 1 0.37181286 0.83552132 0.73491362 1 -0.464269 -0.073213 3.231064 -0.085 -0.405337 -0.05885 3.515643 -0.074 -0.444302 -0.05037 3.531693 -0.067 -0.360901 -0.382778 -0.061631 3.506495 -0.074
87
+ N N43 1 0.89471713 0.28841189 0.46213959 1 -0.450495 0.011175 3.037289 0.012 -0.392635 0.006345 3.287591 0.007 -0.414539 0.004483 3.297692 0.006 -0.315384 -0.377482 0.008028 3.280109 0.009
88
+ N N44 1 0.10552872 0.71143157 0.53792525 1 -0.451175 -0.0125 3.038355 -0.014 -0.39327 -0.007611 3.288485 -0.009 -0.415324 -0.005379 3.29886 -0.007 -0.315834 -0.377993 -0.00954 3.280636 -0.011
89
+ N N45 1 0.79340776 0.43813079 0.33983588 1 -0.691778 -0.002515 3.11458 -0.003 -0.654325 -0.001231 3.359747 -0.001 -0.677839 -0.001194 3.354569 -0.001 -0.565454 -0.638157 -0.001301 3.36303 -0.001
90
+ N N46 1 0.20654937 0.56179121 0.66043082 1 -0.692838 0.00226 3.115104 0.002 -0.655235 0.001215 3.359785 0.001 -0.678697 0.001306 3.354391 0.001 -0.565739 -0.639127 0.000979 3.363294 0.001
91
+ N N47 1 0.21770304 0.10227260 0.93720051 1 -0.53725 -0.011738 2.905827 -0.015 -0.571189 -0.004372 3.280435 -0.006 -0.626788 -0.001062 3.298274 -0.003 -0.352423 -0.54039 -0.006623 3.271617 -0.008
92
+ N N48 1 0.78210313 0.89808703 0.06381481 1 -0.541515 -0.092472 2.919174 -0.107 -0.574678 -0.065927 3.294924 -0.082 -0.628573 -0.048898 3.310774 -0.066 -0.356885 -0.545802 -0.074483 3.288302 -0.087
93
+ N N49 1 0.20653441 0.18893292 0.86917886 1 0.400124 0.005341 4.120781 0.007 0.447498 0.000612 4.417444 0.002 0.468074 0.000671 4.454667 0.001 0.102074 0.43479 0.000346 4.392989 0.002
94
+ N N50 1 0.79287341 0.81060343 0.13098379 1 0.400753 0.032366 4.119752 0.045 0.448679 0.00438 4.415139 0.013 0.469117 0.010106 4.450282 0.019 0.101851 0.43594 -0.000932 4.393337 0.008
95
+ N N51 1 0.19454362 0.26845246 0.80118352 1 -0.290596 -0.018438 2.355023 -0.02 -0.28856 -0.007007 2.570739 -0.008 -0.29837 -0.004222 2.584002 -0.006 -0.130056 -0.282257 -0.010321 2.561713 -0.011
96
+ N N52 1 0.80439090 0.73095663 0.19897860 1 -0.292088 -0.143039 2.351576 -0.15 -0.288823 -0.085444 2.56715 -0.095 -0.296357 -0.07644 2.578912 -0.09 -0.132815 -0.285324 -0.090342 2.560039 -0.096
97
+ N N53 1 0.21836810 0.04998737 0.16069333 1 -0.547231 -0.009934 2.900371 -0.012 -0.580977 -0.001879 3.275736 -0.003 -0.635918 0.000301 3.291213 0.0 -0.356294 -0.551055 -0.002815 3.269723 -0.004
98
+ N N54 1 0.78165235 0.95113957 0.83835975 1 -0.54774 -0.091742 2.910394 -0.106 -0.581527 -0.065819 3.286182 -0.082 -0.635511 -0.047673 3.300488 -0.065 -0.359092 -0.552814 -0.075014 3.281844 -0.088
99
+ N N55 1 0.21443215 0.10653884 0.26827634 1 0.398103 0.005342 4.122419 0.007 0.444391 0.0011 4.422471 0.001 0.465237 0.000883 4.457662 0.001 0.098716 0.431293 0.00106 4.400299 0.002
100
+ N N56 1 0.78502863 0.89296486 0.73108176 1 0.397839 0.031229 4.124966 0.045 0.444501 0.003209 4.42549 0.013 0.465366 0.00931 4.459253 0.019 0.097835 0.431224 -0.002441 4.405361 0.007
101
+ N N57 1 0.21355444 0.15869712 0.37210996 1 -0.292704 -0.015855 2.367869 -0.018 -0.295566 -0.002945 2.589767 -0.004 -0.303698 -0.001064 2.602425 -0.002 -0.129676 -0.290176 -0.004809 2.581364 -0.006
102
+ N N58 1 0.78512941 0.84008059 0.62716599 1 -0.292272 -0.145713 2.366014 -0.152 -0.295336 -0.089352 2.588769 -0.099 -0.301986 -0.079698 2.600399 -0.093 -0.130742 -0.292056 -0.094749 2.581868 -0.1
103
+ N N59 1 0.63223760 0.20426701 0.00786713 1 -0.499673 0.092586 2.708911 0.101 -0.551188 0.045257 3.073816 0.055 -0.593118 0.029526 3.084983 0.038 -0.309756 -0.527234 0.052333 3.068654 0.06
104
+ N N60 1 0.36795692 0.79650736 0.99168444 1 -0.493109 -0.091187 2.705092 -0.104 -0.547208 -0.042621 3.070461 -0.053 -0.58952 -0.025344 3.082061 -0.035 -0.305945 -0.522962 -0.052185 3.064959 -0.061
105
+ N N61 1 0.79844237 0.22935526 0.05460538 1 0.378964 -0.029946 4.186398 -0.045 0.430538 -0.002348 4.504923 -0.01 0.45089 -0.004187 4.542742 -0.011 0.077768 0.418173 0.00019 4.480498 -0.007
106
+ N N62 1 0.20183762 0.77168339 0.94534586 1 0.378438 0.034645 4.187577 0.048 0.431077 0.004101 4.507185 0.011 0.451832 0.005897 4.545323 0.012 0.076855 0.418342 0.001409 4.482654 0.009
107
+ N N63 1 0.96118895 0.25217541 0.09237981 1 -0.352014 0.136746 2.435849 0.136 -0.389196 0.06468 2.704477 0.068 -0.407394 0.054697 2.716653 0.059 -0.194951 -0.378462 0.068575 2.69651 0.07
108
+ N N64 1 0.03909240 0.74920979 0.90792455 1 -0.352796 -0.136321 2.44221 -0.143 -0.392422 -0.06222 2.713243 -0.069 -0.41193 -0.050922 2.725872 -0.06 -0.196089 -0.381065 -0.068356 2.705129 -0.072
109
+ N N65 1 0.31496887 0.56995088 0.24133770 1 -0.098241 -0.000425 3.510475 0.0 0.009099 -0.000267 3.736721 0.0 -0.010826 -0.000214 3.760766 0.0 -0.285543 0.022916 -0.000373 3.719431 0.0
110
+ N N66 1 0.68523911 0.43021758 0.75869592 1 -0.097794 2e-06 3.510866 0.0 0.009556 -4.9e-05 3.736973 0.0 -0.010323 1.5e-05 3.760889 0.0 -0.285737 0.023351 3e-06 3.719821 0.0
111
+ O O67 1 0.46245724 0.41838809 0.15710679 1 -0.578711 -0.001678 2.146523 0.0 -0.537539 -0.0013 2.416708 0.0 -0.56515 -0.001416 2.406123 0.0 -0.322679 -0.519269 -0.001534 2.423825 -0.001
112
+ O O68 1 0.53800400 0.58198664 0.84295426 1 -0.57924 0.001235 2.145967 0.0 -0.538256 0.00109 2.416522 0.0 -0.565858 0.001257 2.405932 0.0 -0.322952 -0.519882 0.000999 2.423669 0.0
qmof_database/relaxed_structures/qmof-89d52dd.cif ADDED
@@ -0,0 +1,100 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH16C22(N2O5)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.75815795
5
+ _cell_length_b 7.70308031
6
+ _cell_length_c 8.25635173
7
+ _cell_angle_alpha 84.01514901
8
+ _cell_angle_beta 82.24683814
9
+ _cell_angle_gamma 87.35584998
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH16C22(N2O5)2
12
+ _chemical_formula_sum 'Ni1 H16 C22 N4 O10'
13
+ _cell_volume 548.62217651
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
+ Ni Ni0 1 0.99999341 0.50000155 0.00000668 1 0 0.599224 0 2.373362 0 0 0.541865 0 2.86974 0 0 0.608929 0 2.79855 0 0 0.655511 0.509923 0 2.912929 0
49
+ H H1 1 0.25440898 0.09603927 0.04288729 1 0 0.093261 0 0.977853 0 0 0.103635 0 1.042289 0 0 0.106867 0 1.040515 0 0 0.101902 0.101368 0 1.043832 0
50
+ H H2 1 0.74559039 0.90397620 0.95709417 1 0 0.093288 0 0.977713 0 0 0.103689 0 1.042118 0 0 0.106926 0 1.040344 0 0 0.101917 0.101422 0 1.043663 0
51
+ H H3 1 0.47764319 0.83522955 0.80020345 1 0 0.129911 0 0.924922 0 0 0.139286 0 0.979203 0 0 0.142882 0 0.977951 0 0 0.11943 0.136674 0 0.980369 0
52
+ H H4 1 0.52234935 0.16476927 0.19980667 1 0 0.12983 0 0.92501 0 0 0.139204 0 0.979281 0 0 0.142796 0 0.978029 0 0 0.119428 0.136591 0 0.980441 0
53
+ H H5 1 0.42019773 0.60943886 0.30462113 1 0 0.126295 0 0.915473 0 0 0.138746 0 0.967169 0 0 0.142329 0 0.965087 0 0 0.123685 0.135878 0 0.969391 0
54
+ H H6 1 0.57979805 0.39054313 0.69538836 1 0 0.126297 0 0.915525 0 0 0.138737 0 0.967223 0 0 0.142327 0 0.965128 0 0 0.12365 0.135867 0 0.969447 0
55
+ H H7 1 0.57562765 0.77774190 0.07906685 1 0 0.106281 0 0.975121 0 0 0.116525 0 1.033219 0 0 0.118669 0 1.031791 0 0 0.110524 0.114412 0 1.035472 0
56
+ H H8 1 0.42437067 0.22224687 0.92093657 1 0 0.106249 0 0.975134 0 0 0.116532 0 1.03319 0 0 0.118677 0 1.03176 0 0 0.110542 0.114419 0 1.035442 0
57
+ H H9 1 0.22623142 0.71093495 0.76655010 1 0 0.121313 0 0.91759 0 0 0.125005 0 0.979207 0 0 0.12873 0 0.97492 0 0 0.134697 0.122226 0 0.982607 0
58
+ H H10 1 0.77375755 0.28906760 0.23346183 1 0 0.121309 0 0.917572 0 0 0.12498 0 0.979231 0 0 0.128706 0 0.974944 0 0 0.134681 0.1222 0 0.982638 0
59
+ H H11 1 0.24621687 0.43236184 0.47939419 1 0 0.356166 0 0.853781 0 0 0.339042 0 0.910642 0 0 0.346598 0 0.903901 0 0 0.324115 0.33368 0 0.915599 0
60
+ H H12 1 0.75378412 0.56763369 0.52060435 1 0 0.356174 0 0.853728 0 0 0.339087 0 0.910557 0 0 0.346642 0 0.903822 0 0 0.324137 0.333725 0 0.915514 0
61
+ H H13 1 0.07383971 0.32500994 0.49377689 1 0 0.367809 0 0.897578 0 0 0.344568 0 0.963198 0 0 0.353638 0 0.955353 0 0 0.314433 0.338051 0 0.968949 0
62
+ H H14 1 0.92616044 0.67498805 0.50622653 1 0 0.367819 0 0.897507 0 0 0.344593 0 0.963133 0 0 0.353665 0 0.95528 0 0 0.314452 0.338075 0 0.968886 0
63
+ H H15 1 0.24958020 0.03053217 0.45485671 1 0 0.4204 0 0.881406 0 0 0.386431 0 0.956742 0 0 0.400393 0 0.93685 0 0 0.298304 0.3766 0 0.970738 0
64
+ H H16 1 0.75042623 0.96946626 0.54513901 1 0 0.420467 0 0.881273 0 0 0.386428 0 0.956741 0 0 0.40039 0 0.936849 0 0 0.298287 0.376597 0 0.970738 0
65
+ C C17 1 0.14190324 0.05579750 0.02212748 1 0 -0.095287 0 3.737964 0 0 -0.133723 0 4.002809 0 0 -0.13352 0 4.01985 0 0 -0.08702 -0.133896 0 3.9918 0
66
+ C C18 1 0.85810088 0.94421013 0.97786196 1 0 -0.095264 0 3.737892 0 0 -0.133743 0 4.002651 0 0 -0.13356 0 4.019713 0 0 -0.086946 -0.133915 0 3.991641 0
67
+ C C19 1 0.24198465 0.56601460 0.15620540 1 0 0.072884 0 3.751142 0 0 0.076873 0 3.989526 0 0 0.07825 0 4.011774 0 0 0.113998 0.075098 0 3.976975 0
68
+ C C20 1 0.75800990 0.43398310 0.84380066 1 0 0.07297 0 3.751206 0 0 0.07693 0 3.989458 0 0 0.078309 0 4.011697 0 0 0.114015 0.075152 0 3.976912 0
69
+ C C21 1 0.09943444 0.07909481 0.86410576 1 0 -0.049924 0 3.699013 0 0 -0.040225 0 3.948092 0 0 -0.041975 0 3.963617 0 0 -0.00692 -0.039397 0 3.938202 0
70
+ C C22 1 0.90056994 0.92091949 0.13587819 1 0 -0.050048 0 3.699 0 0 -0.04029 0 3.948145 0 0 -0.042034 0 3.963671 0 0 -0.007027 -0.039464 0 3.938254 0
71
+ C C23 1 0.21967949 0.14584926 0.72392425 1 0 0.64927 0 3.953164 0 0 0.596749 0 4.266324 0 0 0.630588 0 4.255992 0 0 0.197487 0.573699 0 4.272068 0
72
+ C C24 1 0.78032383 0.85414923 0.27606372 1 0 0.649339 0 3.953023 0 0 0.596752 0 4.266284 0 0 0.630588 0 4.255952 0 0 0.197482 0.573705 0 4.272028 0
73
+ C C25 1 0.41424185 0.75769396 0.90343651 1 0 -0.094513 0 3.66763 0 0 -0.109489 0 3.920624 0 0 -0.117094 0 3.940784 0 0 -0.063906 -0.104703 0 3.908355 0
74
+ C C26 1 0.58574793 0.24229941 0.09657841 1 0 -0.094404 0 3.667682 0 0 -0.109344 0 3.920643 0 0 -0.116944 0 3.940798 0 0 -0.063914 -0.104555 0 3.908369 0
75
+ C C27 1 0.13320684 0.45903727 0.27244766 1 0 0.574177 0 3.791115 0 0 0.526937 0 4.072019 0 0 0.559508 0 4.072668 0 0 0.259299 0.50447 0 4.071613 0
76
+ C C28 1 0.86678784 0.54095654 0.72755747 1 0 0.573718 0 3.791634 0 0 0.526816 0 4.072181 0 0 0.55939 0 4.07282 0 0 0.259267 0.504352 0 4.071771 0
77
+ C C29 1 0.04708399 0.97663837 0.15703011 1 0 -0.07175 0 3.724943 0 0 -0.06285 0 3.96875 0 0 -0.066657 0 3.987375 0 0 -0.014696 -0.060512 0 3.956399 0
78
+ C C30 1 0.95291726 0.02337829 0.84295930 1 0 -0.071887 0 3.724948 0 0 -0.062819 0 3.968662 0 0 -0.066619 0 3.987286 0 0 -0.014647 -0.060483 0 3.956311 0
79
+ C C31 1 0.10879801 0.94242364 0.31749409 1 0 0.668942 0 3.809759 0 0 0.616627 0 4.111011 0 0 0.649661 0 4.102405 0 0 0.231793 0.594226 0 4.116039 0
80
+ C C32 1 0.89120861 0.05757890 0.68249393 1 0 0.669286 0 3.809368 0 0 0.616779 0 4.110854 0 0 0.649814 0 4.102242 0 0 0.231827 0.594384 0 4.115876 0
81
+ C C33 1 0.37951439 0.63159377 0.18496964 1 0 -0.086434 0 3.679067 0 0 -0.110667 0 3.926804 0 0 -0.114907 0 3.946309 0 0 -0.061528 -0.107883 0 3.915347 0
82
+ C C34 1 0.62048061 0.36839869 0.81503796 1 0 -0.08651 0 3.679326 0 0 -0.110751 0 3.927072 0 0 -0.114997 0 3.946572 0 0 -0.061535 -0.107964 0 3.915613 0
83
+ C C35 1 0.46702933 0.72876493 0.05593511 1 0 0.003777 0 3.671707 0 0 -0.017566 0 3.924887 0 0 -0.012792 0 3.942338 0 0 -0.059918 -0.021698 0 3.915372 0
84
+ C C36 1 0.53297031 0.27123030 0.94407353 1 0 0.003784 0 3.672006 0 0 -0.017596 0 3.925169 0 0 -0.012823 0 3.942623 0 0 -0.059935 -0.021729 0 3.915654 0
85
+ C C37 1 0.27431902 0.68873603 0.88209184 1 0 0.156939 0 3.597745 0 0 0.12555 0 3.849306 0 0 0.136219 0 3.864663 0 0 0.072179 0.118593 0 3.840967 0
86
+ C C38 1 0.72567209 0.31126538 0.11791721 1 0 0.157075 0 3.59762 0 0 0.125672 0 3.849188 0 0 0.136343 0 3.864537 0 0 0.072314 0.118715 0 3.840849 0
87
+ N N39 1 0.19087146 0.59503769 0.00621629 1 0 -0.247153 0 3.380265 0 0 -0.197069 0 3.668352 0 0 -0.223461 0 3.686774 0 0 -0.334329 -0.183487 0 3.659475 0
88
+ N N40 1 0.80912340 0.40496252 0.99379436 1 0 -0.2472 0 3.38014 0 0 -0.197137 0 3.668261 0 0 -0.223524 0 3.686669 0 0 -0.334451 -0.183556 0 3.659386 0
89
+ N N41 1 0.15254091 0.40911384 0.42518501 1 0 -0.607153 0 3.128044 0 0 -0.567605 0 3.360095 0 0 -0.589274 0 3.35612 0 0 -0.530451 -0.553457 0 3.363069 0
90
+ N N42 1 0.84745908 0.59088518 0.57482932 1 0 -0.606885 0 3.128143 0 0 -0.567565 0 3.360175 0 0 -0.589239 0 3.356199 0 0 -0.530434 -0.55342 0 3.36315 0
91
+ O O43 1 0.01311730 0.41354707 0.21457068 1 0 -0.462546 0 2.128836 0 0 -0.424046 0 2.418198 0 0 -0.464168 0 2.410458 0 0 -0.270696 -0.397199 0 2.422263 0
92
+ O O44 1 0.98688002 0.58644677 0.78543744 1 0 -0.462373 0 2.128721 0 0 -0.424006 0 2.417942 0 0 -0.464132 0 2.410213 0 0 -0.270684 -0.397156 0 2.422008 0
93
+ O O45 1 0.26499470 0.29905928 0.72133829 1 0 -0.635422 0 1.890368 0 0 -0.599234 0 2.124107 0 0 -0.621019 0 2.112304 0 0 -0.33831 -0.58275 0 2.131847 0
94
+ O O46 1 0.73502474 0.70094381 0.27864891 1 0 -0.635399 0 1.890474 0 0 -0.599152 0 2.124227 0 0 -0.620932 0 2.11242 0 0 -0.338257 -0.582671 0 2.131967 0
95
+ O O47 1 0.22413655 0.04205033 0.33276500 1 0 -0.565649 0 2.090165 0 0 -0.510116 0 2.304422 0 0 -0.533974 0 2.288254 0 0 -0.328973 -0.493262 0 2.315207 0
96
+ O O48 1 0.77587104 0.95794429 0.66722831 1 0 -0.565777 0 2.08993 0 0 -0.510153 0 2.304352 0 0 -0.534011 0 2.288186 0 0 -0.328985 -0.493301 0 2.315137 0
97
+ O O49 1 0.27131832 0.03195856 0.62626608 1 0 -0.655055 0 1.979097 0 0 -0.604229 0 2.203817 0 0 -0.628879 0 2.189564 0 0 -0.341946 -0.5862 0 2.212785 0
98
+ O O50 1 0.72869263 0.96804811 0.37372051 1 0 -0.655214 0 1.978982 0 0 -0.604337 0 2.20377 0 0 -0.628986 0 2.189516 0 0 -0.341976 -0.586308 0 2.212739 0
99
+ O O51 1 0.06018286 0.82525619 0.42389986 1 0 -0.576149 0 2.003101 0 0 -0.530134 0 2.230316 0 0 -0.551127 0 2.22268 0 0 -0.290925 -0.515537 0 2.235205 0
100
+ O O52 1 0.93982934 0.17474150 0.57608230 1 0 -0.576257 0 2.002986 0 0 -0.530191 0 2.230296 0 0 -0.551182 0 2.222656 0 0 -0.290947 -0.515598 0 2.235186 0
qmof_database/relaxed_structures/qmof-8d81886.cif ADDED
@@ -0,0 +1,385 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH14C16N6O5F2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.61770519
5
+ _cell_length_b 21.70327031
6
+ _cell_length_c 21.70319785
7
+ _cell_angle_alpha 87.75087098
8
+ _cell_angle_beta 78.53858405
9
+ _cell_angle_gamma 78.54761186
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH14C16N6O5F2
12
+ _chemical_formula_sum 'Zn8 H112 C128 N48 O40 F16'
13
+ _cell_volume 3899.04827820
14
+ _cell_formula_units_Z 8
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_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 0.84030513 0.84275008 0.36535677 1 1.304236 0 0.686297 0.818609 0 2.382297 0
35
+ Zn Zn1 1 0.04817831 0.65723387 0.13447986 1 1.308253 0 0.686358 0.81896 0 2.383407 0
36
+ Zn Zn2 1 0.18256581 0.36552588 0.65724395 1 1.306443 0 0.686988 0.820321 0 2.381756 0
37
+ Zn Zn3 1 0.20538769 0.13448067 0.84281668 1 1.30504 0 0.686358 0.818312 0 2.383416 0
38
+ Zn Zn4 1 0.15969506 0.15725038 0.63464235 1 1.304216 0 0.68632 0.818689 0 2.38224 0
39
+ Zn Zn5 1 0.95182159 0.34276659 0.86552074 1 1.308167 0 0.686357 0.818964 0 2.383363 0
40
+ Zn Zn6 1 0.81743564 0.63447552 0.34275581 1 1.306575 0 0.68701 0.820419 0 2.381599 0
41
+ Zn Zn7 1 0.79461182 0.86551931 0.15718336 1 1.305076 0 0.686376 0.818342 0 2.383419 0
42
+ H H8 1 0.95947020 0.95848224 0.43619192 1 0.201375 0 0.147328 0.127452 0 0.984719 0
43
+ H H9 1 0.35440930 0.54133460 0.06354693 1 0.200219 0 0.147426 0.12774 0 0.984396 0
44
+ H H10 1 0.41727827 0.43638257 0.54140890 1 0.19859 0 0.147149 0.127235 0 0.984311 0
45
+ H H11 1 0.39553200 0.06374834 0.95852129 1 0.206808 0 0.147222 0.127874 0 0.98411 0
46
+ H H12 1 0.04053706 0.04151869 0.56380582 1 0.200844 0 0.147336 0.127398 0 0.984762 0
47
+ H H13 1 0.64559153 0.45866492 0.93645321 1 0.200384 0 0.147415 0.127717 0 0.984416 0
48
+ H H14 1 0.58272239 0.56361788 0.45858975 1 0.198435 0 0.147132 0.127222 0 0.984282 0
49
+ H H15 1 0.60447009 0.93625212 0.04147949 1 0.206803 0 0.147216 0.127868 0 0.984115 0
50
+ H H16 1 0.88580239 0.94291919 0.25174326 1 0.167871 0 0.131586 0.099525 0 1.040382 0
51
+ H H17 1 0.08032350 0.55728822 0.24794821 1 0.15933 0 0.131812 0.099929 0 1.040694 0
52
+ H H18 1 0.32900760 0.25179840 0.55728756 1 0.161476 0 0.131524 0.099024 0 1.041524 0
53
+ H H19 1 0.13737151 0.24816837 0.94290327 1 0.151666 0 0.131876 0.099903 0 1.040653 0
54
+ H H20 1 0.11418715 0.05708361 0.74825705 1 0.167503 0 0.131566 0.099554 0 1.040342 0
55
+ H H21 1 0.91967164 0.44271177 0.75205145 1 0.159318 0 0.131854 0.100011 0 1.04065 0
56
+ H H22 1 0.67099564 0.74820158 0.44271230 1 0.161512 0 0.131548 0.09906 0 1.041527 0
57
+ H H23 1 0.86262915 0.75183114 0.05709584 1 0.15165 0 0.131896 0.099938 0 1.040697 0
58
+ H H24 1 0.98990023 0.11323647 0.34459099 1 0.094077 0 0.122638 0.121217 0 0.98023 0
59
+ H H25 1 0.44757059 0.38677455 0.15560055 1 0.134296 0 0.123023 0.122188 0 0.978724 0
60
+ H H26 1 0.60293841 0.34443629 0.38679637 1 0.136712 0 0.122522 0.121521 0 0.979966 0
61
+ H H27 1 0.33421566 0.15550139 0.11325158 1 0.132309 0 0.122457 0.120789 0 0.980613 0
62
+ H H28 1 0.01010035 0.88676540 0.65540822 1 0.094404 0 0.122587 0.121182 0 0.980256 0
63
+ H H29 1 0.55242994 0.61322591 0.84440060 1 0.134376 0 0.122998 0.122207 0 0.978757 0
64
+ H H30 1 0.39706467 0.65556275 0.61320293 1 0.136746 0 0.122515 0.121518 0 0.979938 0
65
+ H H31 1 0.66578447 0.84449953 0.88674855 1 0.132352 0 0.122448 0.120734 0 0.980715 0
66
+ H H32 1 0.07034017 0.07443190 0.40849687 1 0.104599 0 0.117635 0.112931 0 0.995556 0
67
+ H H33 1 0.55334648 0.42537300 0.09157314 1 0.108064 0 0.118696 0.114757 0 0.995677 0
68
+ H H34 1 0.64468481 0.40841975 0.42546723 1 0.101062 0 0.118563 0.114654 0 0.996078 0
69
+ H H35 1 0.47846695 0.09150923 0.07450955 1 0.102169 0 0.118495 0.114048 0 0.997341 0
70
+ H H36 1 0.92966174 0.92556950 0.59150243 1 0.104591 0 0.11765 0.112971 0 0.995483 0
71
+ H H37 1 0.44665171 0.57462652 0.90842727 1 0.108049 0 0.118679 0.114723 0 0.995709 0
72
+ H H38 1 0.35531648 0.59158071 0.57453198 1 0.101116 0 0.118575 0.114655 0 0.996106 0
73
+ H H39 1 0.52153428 0.90849076 0.92549114 1 0.102171 0 0.118476 0.114014 0 0.997382 0
74
+ H H40 1 0.81585326 0.20599348 0.40542665 1 0.126298 0 0.115698 0.118004 0 1.008442 0
75
+ H H41 1 0.42772275 0.29380389 0.09469271 1 0.121581 0 0.115766 0.118125 0 1.008671 0
76
+ H H42 1 0.52263210 0.40525161 0.29393916 1 0.127894 0 0.115989 0.118326 0 1.008029 0
77
+ H H43 1 0.22138475 0.09464919 0.20604902 1 0.12647 0 0.115556 0.118094 0 1.008045 0
78
+ H H44 1 0.18414405 0.79400745 0.59457274 1 0.126213 0 0.115729 0.118059 0 1.008399 0
79
+ H H45 1 0.57227607 0.70619562 0.90530825 1 0.121613 0 0.115745 0.118047 0 1.008634 0
80
+ H H46 1 0.47737230 0.59474790 0.70605977 1 0.127908 0 0.116007 0.118374 0 1.008021 0
81
+ H H47 1 0.77861383 0.90535079 0.79395194 1 0.126473 0 0.115561 0.118108 0 1.008029 0
82
+ H H48 1 0.69744311 0.19541347 0.48037424 1 0.137534 0 0.119703 0.120078 0 0.988104 0
83
+ H H49 1 0.37378392 0.30439020 0.01973256 1 0.107579 0 0.119727 0.1197 0 0.987958 0
84
+ H H50 1 0.39385050 0.48023819 0.30442292 1 0.131907 0 0.119894 0.120813 0 0.98628 0
85
+ H H51 1 0.17809557 0.01967408 0.19546970 1 0.102494 0 0.120207 0.120896 0 0.987475 0
86
+ H H52 1 0.30255576 0.80458746 0.51962479 1 0.137466 0 0.119715 0.120093 0 0.988097 0
87
+ H H53 1 0.62621358 0.69560978 0.98026831 1 0.107593 0 0.119726 0.11969 0 0.987947 0
88
+ H H54 1 0.60615218 0.51976133 0.69557537 1 0.131891 0 0.119888 0.120788 0 0.986328 0
89
+ H H55 1 0.82190238 0.98032685 0.80453025 1 0.102511 0 0.120192 0.120834 0 0.987541 0
90
+ H H56 1 0.84401461 0.17539740 0.57519149 1 0.233212 0 0.14424 0.129226 0 1.019587 0
91
+ H H57 1 0.59500422 0.32458728 0.92493990 1 0.223103 0 0.143952 0.128765 0 1.021017 0
92
+ H H58 1 0.52014950 0.57497830 0.32467597 1 0.222832 0 0.144229 0.130215 0 1.019456 0
93
+ H H59 1 0.41960075 0.92492695 0.17527422 1 0.223949 0 0.144883 0.130217 0 1.020117 0
94
+ H H60 1 0.15598411 0.82460164 0.42480744 1 0.2332 0 0.144217 0.129179 0 1.019606 0
95
+ H H61 1 0.40499149 0.67541317 0.07506133 1 0.223153 0 0.143961 0.128754 0 1.021033 0
96
+ H H62 1 0.47985150 0.42502121 0.67532518 1 0.222815 0 0.144211 0.130187 0 1.019478 0
97
+ H H63 1 0.58039658 0.07507304 0.82472564 1 0.223984 0 0.144857 0.130175 0 1.020029 0
98
+ H H64 1 0.31543725 0.17357670 0.47375917 1 0.190049 0 0.136231 0.109898 0 0.986225 0
99
+ H H65 1 0.96317232 0.32646734 0.02632856 1 0.156234 0 0.135756 0.109308 0 0.988397 0
100
+ H H66 1 0.98992435 0.47362838 0.32630420 1 0.169373 0 0.135493 0.108183 0 0.988517 0
101
+ H H67 1 0.78940377 0.02639963 0.17359149 1 0.172192 0 0.135886 0.108897 0 0.986859 0
102
+ H H68 1 0.68456186 0.82642375 0.52623986 1 0.190054 0 0.136221 0.109885 0 0.986216 0
103
+ H H69 1 0.03682479 0.67353123 0.97367221 1 0.156265 0 0.135767 0.109304 0 0.988394 0
104
+ H H70 1 0.01007941 0.52637207 0.67369372 1 0.169372 0 0.135486 0.108187 0 0.988495 0
105
+ H H71 1 0.21059471 0.97359988 0.82640744 1 0.172115 0 0.135911 0.108873 0 0.986955 0
106
+ H H72 1 0.48502338 0.15711397 0.27714964 1 0.125383 0 0.120123 0.165683 0 0.973596 0
107
+ H H73 1 0.91873734 0.34273121 0.22296119 1 0.133997 0 0.120483 0.165941 0 0.974157 0
108
+ H H74 1 0.14158695 0.27706808 0.34285785 1 0.127309 0 0.120328 0.165737 0 0.973873 0
109
+ H H75 1 0.76148314 0.22303005 0.15723246 1 0.118108 0 0.12028 0.165678 0 0.974111 0
110
+ H H76 1 0.51497612 0.84288695 0.72284993 1 0.125409 0 0.120127 0.165685 0 0.973612 0
111
+ H H77 1 0.08125946 0.65726925 0.77704014 1 0.134069 0 0.120451 0.165854 0 0.974252 0
112
+ H H78 1 0.85841574 0.72293050 0.65714090 1 0.127347 0 0.120317 0.165716 0 0.97394 0
113
+ H H79 1 0.23851471 0.77696946 0.84276591 1 0.118025 0 0.120261 0.165696 0 0.973978 0
114
+ H H80 1 0.38555121 0.00896522 0.40886946 1 0.105629 0 0.111435 0.14325 0 0.992737 0
115
+ H H81 1 0.80373660 0.49097997 0.09126733 1 0.099675 0 0.111069 0.142836 0 0.991888 0
116
+ H H82 1 0.89458393 0.40877325 0.49114194 1 0.098517 0 0.110947 0.142457 0 0.992623 0
117
+ H H83 1 0.79412594 0.09143706 0.00890849 1 0.096262 0 0.111064 0.142741 0 0.992626 0
118
+ H H84 1 0.61445209 0.99103523 0.59112892 1 0.105623 0 0.111436 0.143287 0 0.992758 0
119
+ H H85 1 0.19626169 0.50902001 0.90873511 1 0.099663 0 0.111048 0.142814 0 0.991891 0
120
+ H H86 1 0.10541681 0.59122579 0.50885616 1 0.098495 0 0.110969 0.142498 0 0.99258 0
121
+ H H87 1 0.20587674 0.90856152 0.99109026 1 0.096308 0 0.11107 0.14273 0 0.99266 0
122
+ H H88 1 0.60200580 0.02897050 0.46315939 1 0.099347 0 0.107641 0.11264 0 1.010713 0
123
+ H H89 1 0.09457693 0.47087551 0.03707765 1 0.097579 0 0.108213 0.113827 0 1.009055 0
124
+ H H90 1 0.13115550 0.46300461 0.47099803 1 0.09537 0 0.107941 0.113429 0 1.008978 0
125
+ H H91 1 0.06482768 0.03713992 0.02892009 1 0.115529 0 0.1077 0.113116 0 1.009772 0
126
+ H H92 1 0.39799774 0.97102949 0.53683899 1 0.099324 0 0.107626 0.112614 0 1.010755 0
127
+ H H93 1 0.90542183 0.52912448 0.96292433 1 0.097614 0 0.108202 0.113825 0 1.009101 0
128
+ H H94 1 0.86884627 0.53699397 0.52900164 1 0.095295 0 0.107971 0.113458 0 1.008988 0
129
+ H H95 1 0.93517734 0.96286053 0.97107894 1 0.115251 0 0.107705 0.113182 0 1.009673 0
130
+ H H96 1 0.55226947 0.76678385 0.33640869 1 0.113445 0 0.116675 0.169179 0 0.989801 0
131
+ H H97 1 0.65522855 0.73326800 0.16359786 1 0.11063 0 0.116411 0.168876 0 0.989826 0
132
+ H H98 1 0.81884366 0.33656004 0.73334013 1 0.106203 0 0.116529 0.168915 0 0.990491 0
133
+ H H99 1 0.88850913 0.16353833 0.76677284 1 0.145055 0 0.116314 0.168878 0 0.990386 0
134
+ H H100 1 0.44773410 0.23321707 0.66359273 1 0.113437 0 0.11665 0.169169 0 0.989775 0
135
+ H H101 1 0.34476808 0.26673339 0.83640200 1 0.11068 0 0.116426 0.168861 0 0.989806 0
136
+ H H102 1 0.18115951 0.66344041 0.26666074 1 0.106057 0 0.116516 0.168893 0 0.990507 0
137
+ H H103 1 0.11149324 0.83646213 0.23322647 1 0.145074 0 0.116316 0.168878 0 0.990333 0
138
+ H H104 1 0.39521731 0.81962673 0.30951878 1 0.106323 0 0.10869 0.157114 0 0.973676 0
139
+ H H105 1 0.52405837 0.68046619 0.19053400 1 0.102429 0 0.109226 0.158158 0 0.972876 0
140
+ H H106 1 0.71441082 0.30964328 0.68058058 1 0.089906 0 0.108907 0.157953 0 0.972866 0
141
+ H H107 1 0.70461700 0.19048535 0.81963690 1 0.062461 0 0.10839 0.156696 0 0.972785 0
142
+ H H108 1 0.60478376 0.18037231 0.69048135 1 0.106308 0 0.108688 0.157099 0 0.973694 0
143
+ H H109 1 0.47594147 0.31953380 0.80946807 1 0.102437 0 0.109222 0.15815 0 0.972912 0
144
+ H H110 1 0.28559368 0.69035671 0.31942038 1 0.089852 0 0.10892 0.158004 0 0.972862 0
145
+ H H111 1 0.29538326 0.80951464 0.18036120 1 0.062468 0 0.108385 0.156694 0 0.972808 0
146
+ H H112 1 0.73684767 0.08881982 0.52360657 1 0.641906 0 0.285228 0.344048 0 1.009597 0
147
+ H H113 1 0.34947791 0.41095794 0.97650864 1 0.640691 0 0.28556 0.344414 0 1.007139 0
148
+ H H114 1 0.32583253 0.52352200 0.41103966 1 0.646992 0 0.285024 0.343621 0 1.009174 0
149
+ H H115 1 0.26022920 0.97648192 0.08889029 1 0.640654 0 0.28503 0.343385 0 1.00952 0
150
+ H H116 1 0.26315229 0.91118110 0.47639255 1 0.642464 0 0.285212 0.344007 0 1.009647 0
151
+ H H117 1 0.65051952 0.58904157 0.02349370 1 0.640672 0 0.285547 0.344354 0 1.007151 0
152
+ H H118 1 0.67416751 0.47647658 0.58895937 1 0.64694 0 0.285026 0.343631 0 1.009148 0
153
+ H H119 1 0.73977139 0.02351901 0.91110938 1 0.640475 0 0.28503 0.3434 0 1.009516 0
154
+ C C120 1 0.94570474 0.96737129 0.38785297 1 0.98572 0 0.173919 0.111089 0 3.848602 0
155
+ C C121 1 0.30104031 0.53253606 0.11189411 1 0.98102 0 0.172876 0.110022 0 3.84751 0
156
+ C C122 1 0.41263336 0.38799603 0.53259987 1 0.990997 0 0.173528 0.109246 0 3.846896 0
157
+ C C123 1 0.33338681 0.11208860 0.96740118 1 0.982324 0 0.173424 0.108836 0 3.848404 0
158
+ C C124 1 0.05429716 0.03263010 0.61214634 1 0.986232 0 0.173956 0.111295 0 3.848714 0
159
+ C C125 1 0.69895897 0.46746346 0.88810639 1 0.980937 0 0.172885 0.110041 0 3.847465 0
160
+ C C126 1 0.58736815 0.61200489 0.46739888 1 0.991343 0 0.173568 0.10925 0 3.846923 0
161
+ C C127 1 0.66661488 0.88791139 0.03259905 1 0.98234 0 0.173415 0.108833 0 3.848437 0
162
+ C C128 1 0.90855155 0.96172698 0.29391067 1 0.952971 0 0.144384 0.145132 0 3.974208 0
163
+ C C129 1 0.16412849 0.53840340 0.20582130 1 0.95709 0 0.144439 0.144147 0 3.975046 0
164
+ C C130 1 0.37039315 0.29398002 0.53843389 1 0.962779 0 0.1442 0.145133 0 3.974513 0
165
+ C C131 1 0.20229773 0.20601878 0.96172485 1 0.981448 0 0.144589 0.144172 0 3.972972 0
166
+ C C132 1 0.09144242 0.03827535 0.70608900 1 0.953467 0 0.144395 0.144984 0 3.974178 0
167
+ C C133 1 0.83586861 0.46159612 0.79417901 1 0.957314 0 0.144445 0.144074 0 3.975026 0
168
+ C C134 1 0.62960837 0.70601996 0.46156532 1 0.962679 0 0.144195 0.14506 0 3.974699 0
169
+ C C135 1 0.79770443 0.79398027 0.03827538 1 0.981094 0 0.144605 0.144218 0 3.972884 0
170
+ C C136 1 0.96866273 0.08119041 0.38411705 1 0.321242 0 -0.049701 -0.192993 0 3.844511 0
171
+ C C137 1 0.43396574 0.41869756 0.11596922 1 0.283035 0 -0.051268 -0.196931 0 3.848647 0
172
+ C C138 1 0.54970025 0.38403619 0.41877815 1 0.285031 0 -0.050732 -0.19647 0 3.84869 0
173
+ C C139 1 0.35243681 0.11594253 0.08123817 1 0.281497 0 -0.050067 -0.194102 0 3.848489 0
174
+ C C140 1 0.03134027 0.91881099 0.61588235 1 0.321011 0 -0.049769 -0.1931 0 3.844471 0
175
+ C C141 1 0.56603309 0.58130196 0.88403174 1 0.282972 0 -0.051224 -0.196995 0 3.848787 0
176
+ C C142 1 0.45030352 0.61596333 0.58122024 1 0.285023 0 -0.050764 -0.19656 0 3.848804 0
177
+ C C143 1 0.64756263 0.88405793 0.91876289 1 0.281592 0 -0.050079 -0.194088 0 3.84859 0
178
+ C C144 1 0.81109421 0.10733800 0.43147215 1 0.55356 0 0.081735 0.296849 0 3.84862 0
179
+ C C145 1 0.34996125 0.39244981 0.06868556 1 0.556554 0 0.081967 0.298181 0 3.848539 0
180
+ C C146 1 0.41841973 0.43134856 0.39256807 1 0.565039 0 0.081227 0.298045 0 3.84577 0
181
+ C C147 1 0.24210293 0.06866116 0.10739021 1 0.574569 0 0.081608 0.300062 0 3.8459 0
182
+ C C148 1 0.18890707 0.89266339 0.56852659 1 0.55356 0 0.081711 0.296943 0 3.848599 0
183
+ C C149 1 0.65003494 0.60754876 0.93131613 1 0.556586 0 0.081908 0.298291 0 3.848221 0
184
+ C C150 1 0.58158296 0.56865002 0.60743068 1 0.56511 0 0.081271 0.298269 0 3.845549 0
185
+ C C151 1 0.75789744 0.93133930 0.89260992 1 0.574463 0 0.081603 0.300064 0 3.845836 0
186
+ C C152 1 0.80947533 0.17653799 0.44747859 1 0.261741 0 -0.051704 -0.209212 0 3.854598 0
187
+ C C153 1 0.43386604 0.32329418 0.05266619 1 0.291773 0 -0.051681 -0.209186 0 3.855332 0
188
+ C C154 1 0.48670024 0.44730378 0.32341282 1 0.266985 0 -0.0522 -0.210793 0 3.854924 0
189
+ C C155 1 0.25700624 0.05262288 0.17653540 1 0.293277 0 -0.052702 -0.211849 0 3.855954 0
190
+ C C156 1 0.19052221 0.82346341 0.55252034 1 0.26198 0 -0.051713 -0.209296 0 3.854638 0
191
+ C C157 1 0.56613169 0.67670534 0.94733468 1 0.291784 0 -0.051641 -0.209083 0 3.855196 0
192
+ C C158 1 0.51330214 0.55269573 0.67658695 1 0.266977 0 -0.052191 -0.21091 0 3.854868 0
193
+ C C159 1 0.74299172 0.94737711 0.82346500 1 0.2933 0 -0.052655 -0.211772 0 3.855877 0
194
+ C C160 1 0.94805299 0.17773517 0.53815987 1 0.949324 0 0.163584 0.088596 0 3.865037 0
195
+ C C161 1 0.66432258 0.32223757 0.96197607 1 0.961211 0 0.164538 0.090385 0 3.866319 0
196
+ C C162 1 0.62657797 0.53794776 0.32228922 1 0.952789 0 0.164466 0.088863 0 3.867632 0
197
+ C C163 1 0.48652151 0.96198316 0.17762346 1 0.979947 0 0.163275 0.088948 0 3.866719 0
198
+ C C164 1 0.05194456 0.82226529 0.46183952 1 0.949346 0 0.163608 0.088583 0 3.865039 0
199
+ C C165 1 0.33567646 0.67776241 0.03802443 1 0.961155 0 0.164539 0.090411 0 3.866472 0
200
+ C C166 1 0.37342246 0.46205223 0.67770990 1 0.952777 0 0.164474 0.088823 0 3.867678 0
201
+ C C167 1 0.51347675 0.03801589 0.82237593 1 0.979868 0 0.163325 0.089 0 3.866588 0
202
+ C C168 1 0.18600669 0.17596473 0.48504977 1 0.90609 0 0.146319 0.145507 0 3.977307 0
203
+ C C169 1 0.84741917 0.32406097 0.01505743 1 0.951715 0 0.146312 0.145521 0 3.974975 0
204
+ C C170 1 0.86283759 0.48488750 0.32398585 1 0.952628 0 0.147246 0.148924 0 3.971647 0
205
+ C C171 1 0.67127965 0.01511089 0.17590649 1 0.949848 0 0.148033 0.149184 0 3.974344 0
206
+ C C172 1 0.81399482 0.82403619 0.51494898 1 0.906256 0 0.146302 0.14547 0 3.97744 0
207
+ C C173 1 0.15257879 0.67593807 0.98494344 1 0.951182 0 0.146311 0.145573 0 3.974853 0
208
+ C C174 1 0.13716548 0.51511248 0.67601299 1 0.95267 0 0.147239 0.148881 0 3.971719 0
209
+ C C175 1 0.32871814 0.98488910 0.82409290 1 0.95024 0 0.148006 0.149264 0 3.974563 0
210
+ C C176 1 0.66553745 0.10338546 0.40199710 1 0.037197 0 -0.032284 -0.130618 0 3.948275 0
211
+ C C177 1 0.17094825 0.39636505 0.09818125 1 0.012689 0 -0.032272 -0.130308 0 3.946574 0
212
+ C C178 1 0.26882678 0.40188483 0.39649436 1 0.002037 0 -0.032475 -0.131526 0 3.94586 0
213
+ C C179 1 0.06698936 0.09818349 0.10347746 1 0.030774 0 -0.03314 -0.132177 0 3.949131 0
214
+ C C180 1 0.33446523 0.89661406 0.59800119 1 0.037232 0 -0.032296 -0.130707 0 3.948469 0
215
+ C C181 1 0.82905128 0.60363306 0.90181971 1 0.013032 0 -0.032172 -0.130255 0 3.946518 0
216
+ C C182 1 0.73117531 0.59811563 0.60350641 1 0.002348 0 -0.032473 -0.13155 0 3.945907 0
217
+ C C183 1 0.93300813 0.90181650 0.89652341 1 0.030772 0 -0.033166 -0.1322 0 3.948975 0
218
+ C C184 1 0.62905807 0.13815466 0.34924166 1 0.402269 0 0.100822 0.279618 0 4.034735 0
219
+ C C185 1 0.11620521 0.36155623 0.15087960 1 0.382323 0 0.100249 0.280494 0 4.029712 0
220
+ C C186 1 0.26686434 0.34916804 0.36168651 1 0.388027 0 0.100086 0.280381 0 4.032635 0
221
+ C C187 1 0.97761669 0.15090292 0.13830396 1 0.388255 0 0.098772 0.27855 0 4.035763 0
222
+ C C188 1 0.37094236 0.86184533 0.65075746 1 0.402261 0 0.100839 0.27962 0 4.034794 0
223
+ C C189 1 0.88379074 0.63844282 0.84912209 1 0.381791 0 0.100092 0.280363 0 4.029945 0
224
+ C C190 1 0.73313968 0.65082912 0.63831279 1 0.387754 0 0.100059 0.280298 0 4.032783 0
225
+ C C191 1 0.02238180 0.84909566 0.86169544 1 0.388293 0 0.098811 0.278657 0 4.035581 0
226
+ C C192 1 0.50753662 0.12993323 0.31872915 1 0.115514 0 -0.109353 -0.334532 0 4.011036 0
227
+ C C193 1 0.95589046 0.36986330 0.18137571 1 0.09903 0 -0.109843 -0.335504 0 4.008964 0
228
+ C C194 1 0.13708338 0.31865916 0.37001240 1 0.084751 0 -0.109437 -0.335265 0 4.009138 0
229
+ C C195 1 0.82562398 0.18145096 0.13004704 1 0.111029 0 -0.108894 -0.334198 0 4.01025 0
230
+ C C196 1 0.49246241 0.87006770 0.68127089 1 0.115416 0 -0.109335 -0.334495 0 4.010999 0
231
+ C C197 1 0.04410567 0.63013574 0.81862700 1 0.099139 0 -0.109784 -0.335392 0 4.009195 0
232
+ C C198 1 0.86292056 0.68134035 0.62998699 1 0.084793 0 -0.109374 -0.335118 0 4.008987 0
233
+ C C199 1 0.17437621 0.81854949 0.86995208 1 0.111095 0 -0.108863 -0.3342 0 4.010027 0
234
+ C C200 1 0.42219734 0.08322544 0.34172905 1 0.38321 0 0.099373 0.317375 0 4.082253 0
235
+ C C201 1 0.84706871 0.41665692 0.15838573 1 0.39313 0 0.099356 0.317395 0 4.081574 0
236
+ C C202 1 0.00521728 0.34164552 0.41680246 1 0.411501 0 0.09861 0.316045 0 4.082925 0
237
+ C C203 1 0.76337632 0.15849261 0.08328998 1 0.394964 0 0.09867 0.316284 0 4.082329 0
238
+ C C204 1 0.57780393 0.91677595 0.65826970 1 0.383373 0 0.099359 0.317407 0 4.082282 0
239
+ C C205 1 0.15292590 0.58334354 0.84161541 1 0.393137 0 0.099372 0.31748 0 4.081535 0
240
+ C C206 1 0.99478570 0.65835306 0.58319482 1 0.411499 0 0.098622 0.316089 0 4.082915 0
241
+ C C207 1 0.23662396 0.84150549 0.91670904 1 0.39494 0 0.098723 0.31626 0 4.08232 0
242
+ C C208 1 0.45229686 0.04630252 0.39331411 1 -0.002501 0 -0.108194 -0.232745 0 4.007589 0
243
+ C C209 1 0.89209554 0.45359648 0.10684893 1 -0.03296 0 -0.108364 -0.23255 0 4.009466 0
244
+ C C210 1 0.99856548 0.39319568 0.45376271 1 0.013877 0 -0.108027 -0.231594 0 4.010089 0
245
+ C C211 1 0.84524438 0.10697690 0.04627292 1 -0.023205 0 -0.107814 -0.231786 0 4.010526 0
246
+ C C212 1 0.54770535 0.95369699 0.60668464 1 -0.002439 0 -0.108203 -0.232854 0 4.007803 0
247
+ C C213 1 0.10790570 0.54640256 0.89315221 1 -0.032966 0 -0.108375 -0.232601 0 4.009382 0
248
+ C C214 1 0.00143627 0.60680478 0.54623604 1 0.013807 0 -0.108087 -0.231754 0 4.010219 0
249
+ C C215 1 0.15475674 0.89302262 0.95372573 1 -0.023201 0 -0.107904 -0.231823 0 4.010718 0
250
+ C C216 1 0.57346030 0.05749408 0.42302451 1 -0.026207 0 -0.084619 -0.062917 0 3.999142 0
251
+ C C217 1 0.05418971 0.44234561 0.07718020 1 0.042897 0 -0.084787 -0.064523 0 3.999425 0
252
+ C C218 1 0.13098321 0.42287452 0.44248539 1 0.002165 0 -0.084531 -0.063313 0 3.99798 0
253
+ C C219 1 0.99607409 0.07725706 0.05747578 1 -0.01272 0 -0.083713 -0.062595 0 4.000017 0
254
+ C C220 1 0.42654276 0.94250684 0.57697387 1 -0.02643 0 -0.084606 -0.062851 0 3.999296 0
255
+ C C221 1 0.94580843 0.55765344 0.92282168 1 0.042867 0 -0.084803 -0.064557 0 3.999491 0
256
+ C C222 1 0.86901833 0.57712358 0.55751475 1 0.002198 0 -0.084587 -0.063301 0 3.997862 0
257
+ C C223 1 0.00392813 0.92274246 0.94252297 1 -0.012443 0 -0.083694 -0.062665 0 4.000087 0
258
+ C C224 1 0.48317938 0.85526246 0.38487442 1 1.582125 0 0.209218 0.66279 0 4.150929 0
259
+ C C225 1 0.72295138 0.64483029 0.11508186 1 1.588637 0 0.209186 0.664679 0 4.151463 0
260
+ C C226 1 0.83785692 0.38504093 0.64486312 1 1.578171 0 0.209377 0.663865 0 4.153384 0
261
+ C C227 1 0.86779032 0.11503723 0.85523453 1 1.573245 0 0.207897 0.660447 0 4.155148 0
262
+ C C228 1 0.51682190 0.14473799 0.61512479 1 1.582129 0 0.209252 0.662867 0 4.150832 0
263
+ C C229 1 0.27704852 0.35517016 0.88491873 1 1.587613 0 0.209207 0.664665 0 4.151529 0
264
+ C C230 1 0.16214344 0.61495952 0.35513702 1 1.57821 0 0.209362 0.663864 0 4.153311 0
265
+ C C231 1 0.13220832 0.88496323 0.14476495 1 1.573233 0 0.207892 0.660488 0 4.155236 0
266
+ C C232 1 0.50963217 0.81654870 0.32522176 1 -0.106713 0 -0.170669 -0.474858 0 3.88853 0
267
+ C C233 1 0.65112790 0.68350380 0.17478347 1 -0.071187 0 -0.171255 -0.476743 0 3.888191 0
268
+ C C234 1 0.82575266 0.32538794 0.68358546 1 -0.066481 0 -0.171255 -0.476989 0 3.887791 0
269
+ C C235 1 0.83473716 0.17471155 0.81655153 1 -0.082433 0 -0.169763 -0.473643 0 3.886178 0
270
+ C C236 1 0.49036796 0.18345129 0.67477883 1 -0.106689 0 -0.170662 -0.474857 0 3.888435 0
271
+ C C237 1 0.34887083 0.31649806 0.82521758 1 -0.071136 0 -0.171185 -0.476634 0 3.888314 0
272
+ C C238 1 0.17425161 0.67461252 0.31641551 1 -0.066207 0 -0.171226 -0.477065 0 3.887774 0
273
+ C C239 1 0.16526195 0.82528891 0.18344750 1 -0.082423 0 -0.169761 -0.473679 0 3.886248 0
274
+ C C240 1 0.63555709 0.83241785 0.27085508 1 1.570093 0 0.213037 0.665594 0 4.101985 0
275
+ C C241 1 0.73873431 0.66759435 0.22909467 1 1.526031 0 0.214653 0.668267 0 4.096284 0
276
+ C C242 1 0.96764004 0.27104084 0.66760894 1 1.549254 0 0.216906 0.671639 0 4.094963 0
277
+ C C243 1 0.90644242 0.22902727 0.83245768 1 1.568875 0 0.213694 0.664853 0 4.098761 0
278
+ C C244 1 0.36444178 0.16758214 0.72914441 1 1.570088 0 0.213023 0.66559 0 4.101891 0
279
+ C C245 1 0.26126568 0.33240846 0.77090703 1 1.525935 0 0.214613 0.668295 0 4.096401 0
280
+ C C246 1 0.03236031 0.72896055 0.33239073 1 1.549616 0 0.216863 0.671483 0 4.095186 0
281
+ C C247 1 0.09355708 0.77097272 0.16754236 1 1.568896 0 0.213667 0.664739 0 4.098891 0
282
+ N N248 1 0.91224241 0.92822272 0.34849106 1 -1.224201 0 -0.344077 -0.314467 0 3.520378 0
283
+ N N249 1 0.18898542 0.57176556 0.15116560 1 -1.228157 0 -0.343829 -0.313385 0 3.520779 0
284
+ N N250 1 0.34021043 0.34865341 0.57182384 1 -1.235394 0 -0.343087 -0.312225 0 3.518208 0
285
+ N N251 1 0.26054604 0.15140733 0.92824907 1 -1.246505 0 -0.343778 -0.311601 0 3.520869 0
286
+ N N252 1 0.08775669 0.07177867 0.65150750 1 -1.224319 0 -0.344094 -0.314479 0 3.520251 0
287
+ N N253 1 0.81101323 0.42823395 0.84883435 1 -1.228125 0 -0.343843 -0.31334 0 3.520759 0
288
+ N N254 1 0.65978992 0.65134798 0.42817583 1 -1.235511 0 -0.343127 -0.312243 0 3.518434 0
289
+ N N255 1 0.73945541 0.84859313 0.07175116 1 -1.246177 0 -0.343794 -0.31166 0 3.520883 0
290
+ N N256 1 0.96066090 0.02179980 0.35774168 1 -0.827665 0 -0.133532 0.184395 0 3.729515 0
291
+ N N257 1 0.34024591 0.47818162 0.14215323 1 -0.82372 0 -0.133219 0.184507 0 3.727743 0
292
+ N N258 1 0.48225555 0.35778572 0.47822605 1 -0.829128 0 -0.132505 0.186909 0 3.725632 0
293
+ N N259 1 0.31823890 0.14225309 0.02181584 1 -0.820144 0 -0.132693 0.185044 0 3.72617 0
294
+ N N260 1 0.03933928 0.97820254 0.64225651 1 -0.82779 0 -0.13349 0.184324 0 3.729692 0
295
+ N N261 1 0.65975290 0.52181884 0.85784727 1 -0.823721 0 -0.133224 0.184465 0 3.72779 0
296
+ N N262 1 0.51774575 0.64221380 0.52177362 1 -0.829268 0 -0.132488 0.186973 0 3.725587 0
297
+ N N263 1 0.68176279 0.85774689 0.97818438 1 -0.820161 0 -0.132622 0.185187 0 3.726189 0
298
+ N N264 1 0.93680106 0.01915466 0.29761143 1 -0.680478 0 -0.225726 -0.275466 0 3.102384 0
299
+ N N265 1 0.25350462 0.48097761 0.20227486 1 -0.671851 0 -0.225877 -0.275068 0 3.100838 0
300
+ N N266 1 0.45609486 0.29760803 0.48099168 1 -0.675961 0 -0.226294 -0.276411 0 3.099368 0
301
+ N N267 1 0.23424782 0.20237715 0.01914432 1 -0.67818 0 -0.226956 -0.276564 0 3.098326 0
302
+ N N268 1 0.06319446 0.98084767 0.70238787 1 -0.680394 0 -0.225709 -0.275359 0 3.102497 0
303
+ N N269 1 0.74649467 0.51902191 0.79772563 1 -0.672173 0 -0.225885 -0.275039 0 3.100808 0
304
+ N N270 1 0.54390706 0.70239242 0.51900809 1 -0.675934 0 -0.226299 -0.276405 0 3.099365 0
305
+ N N271 1 0.76575208 0.79762331 0.98085627 1 -0.678158 0 -0.22697 -0.276637 0 3.098282 0
306
+ N N272 1 0.94412866 0.18103353 0.47668481 1 -0.81767 0 -0.139599 0.185047 0 3.745911 0
307
+ N N273 1 0.60223333 0.31892488 0.02345471 1 -0.827048 0 -0.139269 0.184711 0 3.750138 0
308
+ N N274 1 0.62591985 0.47647556 0.31906015 1 -0.829395 0 -0.13798 0.18627 0 3.748364 0
309
+ N N275 1 0.42104776 0.02345276 0.18088455 1 -0.830572 0 -0.137741 0.185478 0 3.745287 0
310
+ N N276 1 0.05586974 0.81896833 0.52331421 1 -0.817425 0 -0.139522 0.18524 0 3.745761 0
311
+ N N277 1 0.39776527 0.68107417 0.97654671 1 -0.827038 0 -0.139309 0.184655 0 3.750337 0
312
+ N N278 1 0.37408191 0.52352301 0.68093952 1 -0.829415 0 -0.137863 0.186487 0 3.748273 0
313
+ N N279 1 0.57894911 0.97654723 0.81911576 1 -0.830653 0 -0.137727 0.185554 0 3.745294 0
314
+ N N280 1 0.09528574 0.18004154 0.44173425 1 -0.674609 0 -0.224727 -0.274993 0 3.115168 0
315
+ N N281 1 0.71745095 0.31995116 0.05838527 1 -0.684572 0 -0.225117 -0.274789 0 3.113795 0
316
+ N N282 1 0.77614973 0.44154711 0.31999425 1 -0.682233 0 -0.225921 -0.27668 0 3.110478 0
317
+ N N283 1 0.53720953 0.05841498 0.17993940 1 -0.691607 0 -0.226462 -0.276857 0 3.111926 0
318
+ N N284 1 0.90471266 0.81996032 0.55826477 1 -0.674992 0 -0.224747 -0.275028 0 3.115191 0
319
+ N N285 1 0.28254639 0.68004789 0.94161505 1 -0.684517 0 -0.225106 -0.27479 0 3.113664 0
320
+ N N286 1 0.22385357 0.55845240 0.68000459 1 -0.682204 0 -0.226046 -0.276813 0 3.110598 0
321
+ N N287 1 0.46278912 0.94158453 0.82006055 1 -0.691452 0 -0.226478 -0.276958 0 3.111957 0
322
+ N N288 1 0.10011481 0.17458982 0.54512864 1 -1.21407 0 -0.345437 -0.322631 0 3.515766 0
323
+ N N289 1 0.82019657 0.32541847 0.95499521 1 -1.204577 0 -0.345907 -0.323565 0 3.518142 0
324
+ N N290 1 0.77549934 0.54495042 0.32535875 1 -1.214913 0 -0.346916 -0.325646 0 3.521361 0
325
+ N N291 1 0.64553404 0.95502821 0.17453372 1 -1.228062 0 -0.346857 -0.325612 0 3.51974 0
326
+ N N292 1 0.89988275 0.82540969 0.45487122 1 -1.214164 0 -0.345476 -0.32266 0 3.515838 0
327
+ N N293 1 0.17980046 0.67458152 0.04500612 1 -1.204247 0 -0.345893 -0.32361 0 3.518078 0
328
+ N N294 1 0.22450303 0.45505004 0.67464055 1 -1.214822 0 -0.346887 -0.325555 0 3.521411 0
329
+ N N295 1 0.35446444 0.04497130 0.82546521 1 -1.228441 0 -0.346883 -0.325653 0 3.519874 0
330
+ O O296 1 0.81619435 0.06873474 0.48530103 1 -1.166374 0 -0.401708 -0.555414 0 2.268857 0
331
+ O O297 1 0.37022375 0.43105251 0.01484343 1 -1.164678 0 -0.402153 -0.556246 0 2.26825 0
332
+ O O298 1 0.38480031 0.48519088 0.43117482 1 -1.173191 0 -0.401313 -0.555431 0 2.268321 0
333
+ O O299 1 0.30084368 0.01483613 0.06874330 1 -1.165943 0 -0.40129 -0.55578 0 2.268839 0
334
+ O O300 1 0.18380716 0.93126618 0.51469772 1 -1.166985 0 -0.40168 -0.555402 0 2.26889 0
335
+ O O301 1 0.62977019 0.56894748 0.98515863 1 -1.164749 0 -0.402099 -0.556174 0 2.268291 0
336
+ O O302 1 0.61519865 0.51480770 0.56882411 1 -1.17321 0 -0.401338 -0.555515 0 2.268317 0
337
+ O O303 1 0.69915714 0.98516432 0.93125637 1 -1.165882 0 -0.401316 -0.555847 0 2.268828 0
338
+ O O304 1 0.76420297 0.84834314 0.27986131 1 -1.189324 0 -0.315005 -0.565637 0 2.348115 0
339
+ O O305 1 0.89232755 0.65166045 0.22000760 1 -1.165055 0 -0.316009 -0.567413 0 2.344338 0
340
+ O O306 1 0.11216147 0.28007291 0.65157327 1 -1.182911 0 -0.317621 -0.56939 0 2.345969 0
341
+ O O307 1 0.04401034 0.21996696 0.84844382 1 -1.191862 0 -0.315832 -0.565396 0 2.345495 0
342
+ O O308 1 0.23579590 0.15165684 0.72013818 1 -1.189351 0 -0.314966 -0.565604 0 2.348088 0
343
+ O O309 1 0.10767483 0.34834377 0.77999336 1 -1.165081 0 -0.315952 -0.567395 0 2.344411 0
344
+ O O310 1 0.88784440 0.71992802 0.34842586 1 -1.183642 0 -0.317579 -0.569262 0 2.346132 0
345
+ O O311 1 0.95598979 0.78003397 0.15155631 1 -1.1919 0 -0.315827 -0.565349 0 2.345522 0
346
+ O O312 1 0.60347113 0.85822507 0.41029663 1 -1.189636 0 -0.339488 -0.584674 0 2.308688 0
347
+ O O313 1 0.87158742 0.64187041 0.08959426 1 -1.198114 0 -0.338379 -0.584932 0 2.311736 0
348
+ O O314 1 0.96108604 0.41048816 0.64185051 1 -1.187966 0 -0.339503 -0.585152 0 2.313072 0
349
+ O O315 1 0.01346215 0.08954435 0.85820236 1 -1.191617 0 -0.338437 -0.583354 0 2.313086 0
350
+ O O316 1 0.39652899 0.14177680 0.58970304 1 -1.18961 0 -0.33953 -0.584748 0 2.308674 0
351
+ O O317 1 0.12840893 0.35812910 0.91040799 1 -1.197754 0 -0.338462 -0.584999 0 2.311683 0
352
+ O O318 1 0.03891455 0.58951276 0.35814916 1 -1.187973 0 -0.339483 -0.585134 0 2.313057 0
353
+ O O319 1 0.98653626 0.91045657 0.14179713 1 -1.191638 0 -0.338415 -0.583353 0 2.313119 0
354
+ O O320 1 0.33940582 0.88116905 0.40786432 1 -1.201714 0 -0.325008 -0.56959 0 2.190546 0
355
+ O O321 1 0.62792668 0.61896741 0.09212400 1 -1.204406 0 -0.32553 -0.570847 0 2.190004 0
356
+ O O322 1 0.71993645 0.40795692 0.61897379 1 -1.202175 0 -0.32504 -0.569751 0 2.18902 0
357
+ O O323 1 0.74688354 0.09211792 0.88112788 1 -1.195334 0 -0.324375 -0.568095 0 2.18889 0
358
+ O O324 1 0.66059214 0.11883094 0.59213609 1 -1.201716 0 -0.324988 -0.569607 0 2.190552 0
359
+ O O325 1 0.37207144 0.38103352 0.90787696 1 -1.20379 0 -0.325528 -0.570854 0 2.190078 0
360
+ O O326 1 0.28006431 0.59204307 0.38102735 1 -1.202197 0 -0.325093 -0.569782 0 2.188942 0
361
+ O O327 1 0.25311704 0.90788301 0.11887179 1 -1.195449 0 -0.32441 -0.568133 0 2.18889 0
362
+ O O328 1 0.60808075 0.82944841 0.21567284 1 -1.165891 0 -0.313464 -0.54073 0 2.251129 0
363
+ O O329 1 0.65325592 0.67054824 0.28431578 1 -1.171544 0 -0.314112 -0.541989 0 2.251398 0
364
+ O O330 1 0.93726581 0.21584035 0.67065268 1 -1.165202 0 -0.314821 -0.543572 0 2.252278 0
365
+ O O331 1 0.82394718 0.28423947 0.82943327 1 -1.170279 0 -0.313702 -0.541 0 2.25347 0
366
+ O O332 1 0.39191565 0.17055158 0.78432794 1 -1.165848 0 -0.313482 -0.540752 0 2.251049 0
367
+ O O333 1 0.34674725 0.32945316 0.71568463 1 -1.171471 0 -0.314129 -0.542016 0 2.251332 0
368
+ O O334 1 0.06273960 0.78416057 0.32934690 1 -1.164903 0 -0.31479 -0.543437 0 2.252152 0
369
+ O O335 1 0.17605186 0.71576145 0.17056677 1 -1.170302 0 -0.31367 -0.540897 0 2.253482 0
370
+ F F336 1 0.71956500 0.18158026 0.32376194 1 -0.639086 0 -0.098431 -0.145349 0 1.339759 0
371
+ F F337 1 0.22444312 0.31798084 0.17630737 1 -0.641208 0 -0.097939 -0.145139 0 1.336573 0
372
+ F F338 1 0.40056323 0.32374868 0.31809546 1 -0.638362 0 -0.098102 -0.145167 0 1.337429 0
373
+ F F339 1 0.04239051 0.17629477 0.18186500 1 -0.638263 0 -0.097041 -0.143971 0 1.337615 0
374
+ F F340 1 0.28043830 0.81841926 0.67623690 1 -0.639046 0 -0.098408 -0.145326 0 1.339822 0
375
+ F F341 1 0.77555260 0.68201868 0.82369432 1 -0.641184 0 -0.097893 -0.145093 0 1.336624 0
376
+ F F342 1 0.59944113 0.67624848 0.68190587 1 -0.638368 0 -0.098083 -0.14515 0 1.337456 0
377
+ F F343 1 0.95760350 0.82370380 0.81813651 1 -0.638321 0 -0.097051 -0.143994 0 1.337662 0
378
+ F F344 1 0.30472891 0.07308030 0.31154449 1 -0.646579 0 -0.090795 -0.143495 0 1.382913 0
379
+ F F345 1 0.68916780 0.42688020 0.18849538 1 -0.641154 0 -0.090384 -0.143181 0 1.383133 0
380
+ F F346 1 0.87752813 0.31149172 0.42700151 1 -0.643581 0 -0.089964 -0.142416 0 1.383001 0
381
+ F F347 1 0.61568373 0.18864084 0.07316097 1 -0.644304 0 -0.090314 -0.142914 0 1.383755 0
382
+ F F348 1 0.69527191 0.92692015 0.68845518 1 -0.646586 0 -0.090823 -0.143533 0 1.382932 0
383
+ F F349 1 0.31082792 0.57311931 0.81150631 1 -0.641113 0 -0.090371 -0.143185 0 1.383003 0
384
+ F F350 1 0.12247500 0.68850874 0.57299586 1 -0.643614 0 -0.089965 -0.142449 0 1.382948 0
385
+ F F351 1 0.38431632 0.81135774 0.92683806 1 -0.644309 0 -0.090315 -0.142895 0 1.383773 0
qmof_database/relaxed_structures/qmof-8dcabcf.cif ADDED
@@ -0,0 +1,130 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_NiH50C28(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.80628201
5
+ _cell_length_b 10.05629722
6
+ _cell_length_c 10.28061371
7
+ _cell_angle_alpha 63.43826387
8
+ _cell_angle_beta 88.14421481
9
+ _cell_angle_gamma 66.32501905
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural NiH50C28(NO)4
12
+ _chemical_formula_sum 'Ni1 H50 C28 N4 O4'
13
+ _cell_volume 733.67092941
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
+ Ni Ni0 1 0.50000323 0.99999966 0.49999939 1 0.687149 1.704383 2.095238 1.431 0.673362 1.773354 2.480595 1.554 0.762805 1.835163 2.420094 1.649 0.634278 0.609195 1.721018 2.525078 1.477
45
+ H H1 1 0.47462616 0.09002702 0.69235064 1 0.261995 -0.001466 0.954019 -0.002 0.251989 -0.000416 1.012992 -0.001 0.259998 -0.000617 1.007677 -0.001 0.2828 0.246324 -0.00027 1.016908 -0.001
46
+ H H2 1 0.52537838 0.90997130 0.30763734 1 0.261994 -0.001468 0.953961 -0.002 0.251998 -0.000416 1.012904 -0.001 0.26 -0.000617 1.007602 -0.001 0.282819 0.246335 -0.000269 1.016816 -0.001
47
+ H H3 1 0.23464827 0.98964446 0.48047524 1 0.24837 -0.002997 0.913867 -0.002 0.241739 -0.001406 0.972489 -0.001 0.247107 -0.00145 0.969993 -0.001 0.295361 0.237827 -0.001378 0.974546 -0.001
48
+ H H4 1 0.76535927 0.01035768 0.51952651 1 0.248457 -0.002995 0.913772 -0.002 0.241794 -0.001404 0.972448 -0.001 0.247157 -0.001448 0.969956 -0.001 0.295372 0.237884 -0.001378 0.974502 -0.001
49
+ H H5 1 0.33867769 0.39467495 0.56278119 1 0.033597 0.003393 0.943159 0.005 0.050803 0.002598 1.008163 0.003 0.05117 0.001904 1.007246 0.002 0.089251 0.049594 0.003212 1.010452 0.004
50
+ H H6 1 0.66132296 0.60532472 0.43721994 1 0.033659 0.003392 0.943186 0.005 0.05087 0.002598 1.008176 0.003 0.05124 0.001904 1.007255 0.002 0.089259 0.049657 0.003212 1.010462 0.004
51
+ H H7 1 0.30957700 0.38298849 0.39901470 1 0.06237 0.000288 0.936822 0.001 0.079485 0.000243 1.002921 0.001 0.079844 0.00016 1.003028 0.0 0.103662 0.079207 0.000309 1.002743 0.001
52
+ H H8 1 0.69042601 0.61701608 0.60098125 1 0.062454 0.00029 0.936775 0.001 0.079542 0.000242 1.002905 0.001 0.079894 0.00016 1.003019 0.0 0.103671 0.07926 0.000309 1.002732 0.001
53
+ H H9 1 0.14179548 0.23699883 0.50608741 1 0.046868 3.6e-05 0.913455 0.0 0.05987 1e-05 0.976906 0.0 0.060546 -5e-06 0.976554 0.0 0.106845 0.059928 1.5e-05 0.976285 0.0
54
+ H H10 1 0.85819900 0.76300458 0.49391519 1 0.046879 4.4e-05 0.913474 0.0 0.059921 1e-05 0.976897 0.0 0.060597 -5e-06 0.976546 0.0 0.10687 0.059985 1.5e-05 0.976281 0.0
55
+ H H11 1 0.23198460 0.16638983 0.82394564 1 0.087053 -0.000195 0.919047 0.0 0.105552 -2.3e-05 0.977528 0.0 0.107154 -2e-05 0.976756 0.0 0.097725 0.104671 -2.2e-05 0.977592 0.0
56
+ H H12 1 0.76801931 0.83360244 0.17605868 1 0.08702 -0.000183 0.919015 0.0 0.105494 -2.3e-05 0.977527 0.0 0.107097 -2e-05 0.97675 0.0 0.097704 0.104616 -2.2e-05 0.97759 0.0
57
+ H H13 1 0.13093278 0.36443998 0.66808068 1 0.067756 -0.000207 0.943485 0.0 0.0878 -1.8e-05 1.001611 0.0 0.088397 -2.4e-05 1.002288 0.0 0.088802 0.087172 6.7e-05 1.001734 0.0
58
+ H H14 1 0.86907630 0.63555357 0.33192970 1 0.067773 -0.000194 0.943445 0.0 0.087791 -1.8e-05 1.00159 0.0 0.088387 -2.4e-05 1.00227 0.0 0.088802 0.087186 6.7e-05 1.001685 0.0
59
+ H H15 1 0.92224112 0.28604155 0.81729828 1 0.060359 0.00025 0.940215 0.0 0.079654 0.000194 1.000677 0.0 0.080496 0.000126 1.000754 0.0 0.087381 0.078747 0.000245 1.001222 0.0
60
+ H H16 1 0.07776291 0.71395568 0.18270771 1 0.060364 0.000252 0.940203 0.0 0.079672 0.000195 1.00064 0.0 0.080511 0.000126 1.000716 0.0 0.087401 0.078766 0.000245 1.001182 0.0
61
+ H H17 1 0.88367489 0.31396911 0.63745401 1 0.050638 2.1e-05 0.944997 0.0 0.070672 7.3e-05 1.008334 0.0 0.070924 5.2e-05 1.009448 0.0 0.083598 0.070321 0.000147 1.007997 0.0
62
+ H H18 1 0.11632701 0.68603550 0.36254683 1 0.050641 3.1e-05 0.944982 0.0 0.070646 7.3e-05 1.008348 0.0 0.070896 5.1e-05 1.009462 0.0 0.083588 0.070298 0.000147 1.008008 0.0
63
+ H H19 1 0.86707973 0.05500339 0.82375503 1 0.076792 0.000174 0.955201 0.0 0.091402 0.000127 1.020797 0.0 0.093069 8.6e-05 1.020016 0.0 0.088388 0.090215 0.000159 1.021411 0.0
64
+ H H20 1 0.13292432 0.94499626 0.17624405 1 0.076821 0.000181 0.955209 0.0 0.091425 0.000127 1.020816 0.0 0.09309 8.5e-05 1.020033 0.0 0.088406 0.09024 0.000159 1.021428 0.0
65
+ H H21 1 0.07229162 0.98178242 0.91528165 1 0.064338 -3.7e-05 0.94159 0.0 0.086101 -8e-06 0.998845 0.0 0.086394 -6e-06 0.999873 0.0 0.091043 0.085818 1e-06 0.998539 0.0
66
+ H H22 1 0.92771012 0.01821478 0.08471958 1 0.064355 -4.2e-05 0.941552 0.0 0.086136 -8e-06 0.998799 0.0 0.086425 -6e-06 0.999829 0.0 0.091067 0.085853 1e-06 0.998492 0.0
67
+ H H23 1 0.98210222 0.05598911 0.59698438 1 0.05837 -0.0001 0.944331 0.0 0.077478 5.1e-05 1.011727 0.0 0.078214 3.6e-05 1.011708 0.0 0.086187 0.076455 -8e-06 1.012755 0.0
68
+ H H24 1 0.01790134 0.94401424 0.40301405 1 0.058406 -9.8e-05 0.944348 0.0 0.077469 5.1e-05 1.011755 0.0 0.078201 3.6e-05 1.011744 0.0 0.086176 0.076447 -8e-06 1.012783 0.0
69
+ H H25 1 0.07899101 0.85783189 0.75277610 1 0.06952 -0.000152 0.964842 0.0 0.087333 2.1e-05 1.029686 0.0 0.087617 4e-06 1.030663 0.0 0.091099 0.087022 1.7e-05 1.029172 0.0
70
+ H H26 1 0.92100967 0.14217021 0.24722005 1 0.069525 -0.000141 0.964835 0.0 0.087302 2.1e-05 1.029686 0.0 0.087587 5e-06 1.030661 0.0 0.091074 0.086993 1.7e-05 1.029165 0.0
71
+ H H27 1 0.32617385 0.91030019 0.78639548 1 0.058259 -4.5e-05 0.901643 0.0 0.076501 -6.1e-05 0.952902 0.0 0.076581 -5.6e-05 0.953581 0.0 0.116156 0.076634 -2.3e-05 0.952352 0.0
72
+ H H28 1 0.67382683 0.08970192 0.21360165 1 0.058293 -5.6e-05 0.90164 0.0 0.076534 -6.1e-05 0.952895 0.0 0.076606 -5.5e-05 0.953584 0.0 0.116176 0.076671 -2.3e-05 0.952343 0.0
73
+ H H29 1 0.23044777 0.73319799 0.63252432 1 0.007371 0.003085 0.939215 0.004 0.021914 0.00246 1.004103 0.003 0.021604 0.001825 1.00374 0.002 0.090155 0.021471 0.0031 1.005625 0.003
74
+ H H30 1 0.76955014 0.26680781 0.36747029 1 0.007401 0.003074 0.939203 0.004 0.021932 0.00246 1.004095 0.003 0.021622 0.001825 1.003731 0.002 0.090145 0.021488 0.0031 1.005612 0.003
75
+ H H31 1 0.43144824 0.57526695 0.54231690 1 0.069994 -0.000169 0.968721 0.0 0.089223 3.2e-05 1.029872 0.0 0.089912 -4e-06 1.030333 0.0 0.092413 0.088455 0.000168 1.030235 0.0
76
+ H H32 1 0.56854968 0.42473887 0.45767964 1 0.070002 -0.000161 0.968666 0.0 0.089251 3.2e-05 1.02981 0.0 0.089939 -5e-06 1.030271 0.0 0.092417 0.088479 0.000168 1.030173 0.0
77
+ H H33 1 0.34534325 0.78264313 0.40339134 1 0.088005 -0.000137 0.933812 0.0 0.106801 -7.7e-05 0.992265 0.0 0.10766 -6.4e-05 0.993218 0.0 0.099869 0.106247 -0.000108 0.991587 0.0
78
+ H H34 1 0.65465809 0.21736270 0.59660703 1 0.088005 -0.000135 0.9338 0.0 0.106798 -7.7e-05 0.992271 0.0 0.107658 -6.4e-05 0.993224 0.0 0.099866 0.106239 -0.000108 0.991591 0.0
79
+ H H35 1 0.39221773 0.64885279 0.86795816 1 0.101106 -8e-06 0.955421 0.0 0.123286 2e-06 1.016446 0.0 0.124514 3e-06 1.016696 0.0 0.089377 0.122414 -4e-06 1.016216 0.0
80
+ H H36 1 0.60777439 0.35114810 0.13203883 1 0.101092 -4e-06 0.955412 0.0 0.123263 2e-06 1.016451 0.0 0.12449 4e-06 1.016701 0.0 0.089379 0.122386 -4e-06 1.016226 0.0
81
+ H H37 1 0.57594364 0.63986524 0.78796962 1 0.118575 -0.000138 0.982446 0.0 0.135697 -7.8e-05 1.050049 0.0 0.137632 -9.3e-05 1.049848 0.0 0.093079 0.134374 -5.5e-05 1.049827 0.0
82
+ H H38 1 0.42405071 0.36013079 0.21203918 1 0.118517 -0.000134 0.982449 0.0 0.135628 -7.8e-05 1.050091 0.0 0.137564 -9.3e-05 1.049889 0.0 0.093046 0.134304 -5.5e-05 1.049868 0.0
83
+ H H39 1 0.49018755 0.49874982 0.80905061 1 0.105824 -0.00019 0.938632 0.0 0.132086 -8.4e-05 0.991517 0.0 0.133147 -7.4e-05 0.992074 0.0 0.092066 0.131327 -6.2e-05 0.991299 0.0
84
+ H H40 1 0.50980170 0.50124985 0.19094702 1 0.105813 -0.000148 0.938656 0.0 0.132099 -8.4e-05 0.991517 0.0 0.133159 -7.4e-05 0.992075 0.0 0.092084 0.131339 -6.2e-05 0.991297 0.0
85
+ H H41 1 0.96108736 0.72788313 0.95156633 1 0.064015 0.000365 0.923113 0.0 0.079547 0.00038 0.979991 0.0 0.080365 0.000256 0.980879 0.0 0.096917 0.078864 0.000501 0.979521 0.0
86
+ H H42 1 0.03889930 0.27212767 0.04843129 1 0.064035 0.000353 0.923299 0.0 0.079547 0.000381 0.980143 0.0 0.080359 0.000256 0.981047 0.0 0.096947 0.078871 0.000502 0.979659 0.0
87
+ H H43 1 0.04332794 0.65772821 0.74517781 1 0.048715 0.000252 0.964614 0.0 0.061934 0.000289 1.039357 0.0 0.063834 0.000183 1.037288 0.0 0.078071 0.060556 0.000345 1.041017 0.0
88
+ H H44 1 0.95666528 0.34227023 0.25482218 1 0.048719 0.000259 0.964698 0.0 0.06194 0.000289 1.03942 0.0 0.063842 0.000183 1.037349 0.0 0.078072 0.060562 0.000344 1.04108 0.0
89
+ H H45 1 0.93261618 0.53559635 0.79871937 1 0.064104 8.2e-05 0.945152 0.0 0.081073 9.7e-05 1.013427 0.0 0.082351 6.1e-05 1.012852 0.0 0.086794 0.08005 0.000142 1.014035 0.0
90
+ H H46 1 0.06738213 0.46439846 0.20129178 1 0.064111 0.000106 0.945158 0.0 0.081034 9.7e-05 1.013475 0.0 0.082311 6e-05 1.012902 0.0 0.086764 0.080011 0.000142 1.014083 0.0
91
+ H H47 1 0.75933695 0.64164680 0.09750719 1 0.069172 2.2e-05 0.942924 0.0 0.086112 2.7e-05 1.00511 0.0 0.08754 1.5e-05 1.004954 0.0 0.089279 0.084942 2.6e-05 1.005753 0.0
92
+ H H48 1 0.24065984 0.35835665 0.90250115 1 0.069152 1.7e-05 0.942936 0.0 0.086106 2.7e-05 1.005131 0.0 0.087532 1.5e-05 1.004977 0.0 0.089309 0.084942 2.6e-05 1.005769 0.0
93
+ H H49 1 0.76164879 0.52479755 0.00948115 1 0.057803 -1.3e-05 0.943835 0.0 0.078214 1e-05 1.006263 0.0 0.078619 4e-06 1.007214 0.0 0.084969 0.077996 8.1e-05 1.005316 0.0
94
+ H H50 1 0.23834562 0.47520097 0.99052753 1 0.057759 -2.9e-05 0.943886 0.0 0.078181 1.1e-05 1.006307 0.0 0.078587 5e-06 1.007257 0.0 0.085003 0.07796 8.1e-05 1.005369 0.0
95
+ C C51 1 0.39214755 0.31854529 0.50693469 1 0.059314 -0.004734 3.634644 -0.005 0.000621 -0.001666 3.905984 -0.002 0.006319 -0.002104 3.91865 -0.002 -0.068586 -0.003117 -0.001229 3.897496 -0.002
96
+ C C52 1 0.60785546 0.68145928 0.49306126 1 0.05919 -0.004766 3.634833 -0.005 0.000477 -0.001664 3.906157 -0.002 0.006178 -0.002103 3.918818 -0.002 -0.06857 -0.003254 -0.001229 3.897662 -0.002
97
+ C C53 1 0.22366561 0.16195989 0.61617866 1 0.110663 -0.003275 3.579488 -0.003 0.092974 -0.000942 3.823726 -0.002 0.096826 -0.001395 3.840432 -0.002 0.003387 0.090541 -0.000328 3.811477 -0.001
98
+ C C54 1 0.77633567 0.83804347 0.38381983 1 0.110714 -0.003317 3.579398 -0.003 0.092935 -0.000939 3.823672 -0.002 0.096785 -0.001395 3.840377 -0.002 0.003351 0.090471 -0.000328 3.811482 -0.001
99
+ C C55 1 0.14507551 0.23698211 0.71701984 1 -0.162721 0.003155 3.663356 0.004 -0.207615 0.002034 3.922749 0.002 -0.209535 0.001465 3.937073 0.002 -0.165229 -0.206169 0.002552 3.912264 0.003
100
+ C C56 1 0.85492965 0.76301510 0.28298418 1 -0.162763 0.003127 3.663258 0.004 -0.207593 0.002036 3.922597 0.002 -0.209513 0.001465 3.936916 0.002 -0.165222 -0.206151 0.002552 3.912122 0.003
101
+ C C57 1 0.97410583 0.23392609 0.74292619 1 -0.096851 0.0003 3.70346 0.0 -0.137048 0.000355 3.968093 0.0 -0.137917 0.000238 3.983598 0.0 -0.167812 -0.136001 0.000539 3.957226 0.001
102
+ C C58 1 0.02589828 0.76607605 0.25707470 1 -0.096802 0.000296 3.70347 0.0 -0.136967 0.000356 3.96806 0.0 -0.137829 0.00024 3.983548 0.0 -0.167777 -0.135923 0.000539 3.957196 0.001
103
+ C C59 1 0.98945217 0.05883035 0.80616141 1 -0.119056 0.000462 3.704856 0.001 -0.159478 0.00041 3.969275 0.001 -0.160832 0.00028 3.984012 0.0 -0.170883 -0.15809 0.000481 3.958886 0.001
104
+ C C60 1 0.01055135 0.94117055 0.19384005 1 -0.119042 0.000452 3.70494 0.001 -0.159535 0.00041 3.969401 0.001 -0.160878 0.00028 3.98412 0.0 -0.170921 -0.158146 0.000481 3.959013 0.001
105
+ C C61 1 0.06647167 0.98443284 0.70555826 1 -0.156495 0.00255 3.678031 0.003 -0.204691 0.001699 3.942522 0.002 -0.205644 0.001213 3.956207 0.001 -0.168296 -0.203146 0.002167 3.933057 0.003
106
+ C C62 1 0.93353016 0.01556929 0.29444077 1 -0.156577 0.002529 3.678151 0.003 -0.204638 0.001698 3.94253 0.002 -0.205591 0.001214 3.956206 0.001 -0.168252 -0.203092 0.002167 3.933061 0.003
107
+ C C63 1 0.23800139 0.98594802 0.68002707 1 0.109296 -0.002222 3.57635 -0.002 0.090892 -0.000431 3.819492 -0.001 0.094391 -0.000924 3.835973 -0.001 0.003382 0.088068 -3.5e-05 3.808286 -0.001
108
+ C C64 1 0.76199930 0.01405410 0.31997199 1 0.109199 -0.002163 3.576523 -0.002 0.090792 -0.000428 3.819626 -0.001 0.094291 -0.000923 3.83611 -0.001 0.003375 0.087973 -3.6e-05 3.808432 -0.001
109
+ C C65 1 0.35116941 0.74377490 0.62862669 1 0.212426 -0.002875 3.609453 -0.003 0.199182 -0.000662 3.862466 -0.002 0.204626 -0.001151 3.879244 -0.002 0.00093 0.195281 -0.000261 3.851913 -0.002
110
+ C C66 1 0.64883014 0.25622722 0.37137048 1 0.212387 -0.002827 3.609462 -0.003 0.199163 -0.000668 3.862468 -0.002 0.204605 -0.001152 3.879247 -0.002 0.000984 0.195262 -0.000261 3.851902 -0.002
111
+ C C67 1 0.42958983 0.69563957 0.51163642 1 -0.192135 0.000621 3.64112 0.002 -0.236546 0.000501 3.898342 0.002 -0.239604 0.000255 3.912095 0.001 -0.161214 -0.234664 0.000726 3.889383 0.002
112
+ C C68 1 0.57041198 0.30436253 0.48835971 1 -0.192148 0.000598 3.641152 0.002 -0.236593 0.000502 3.898397 0.002 -0.239651 0.000254 3.912149 0.001 -0.161209 -0.2347 0.000726 3.889427 0.002
113
+ C C69 1 0.45910616 0.62643450 0.78256460 1 -0.348807 8.5e-05 3.677252 0.0 -0.432997 9.5e-05 3.922494 0.0 -0.436462 3.8e-05 3.932928 0.0 -0.24788 -0.43044 0.00017 3.91525 0.0
114
+ C C70 1 0.54088993 0.37356516 0.21743475 1 -0.348732 2.6e-05 3.677207 0.0 -0.432932 9.6e-05 3.922473 0.0 -0.436394 3.8e-05 3.932904 0.0 -0.247907 -0.430382 0.00017 3.915252 0.0
115
+ C C71 1 0.73401105 0.82940673 0.80379864 1 0.642624 -0.004514 3.857134 -0.003 0.5993 -0.000968 4.166017 0.0 0.633713 -0.000987 4.159261 0.0 0.199284 0.575435 -0.001082 4.169932 -0.001
116
+ C C72 1 0.26599733 0.17056185 0.19618302 1 0.64253 -0.004546 3.857627 -0.003 0.599296 -0.000961 4.166303 0.0 0.633702 -0.000985 4.159542 0.0 0.199282 0.575433 -0.001079 4.170215 -0.001
117
+ C C73 1 0.89111873 0.67955287 0.91167190 1 -0.118871 0.005278 3.651049 0.007 -0.118897 0.00322 3.88999 0.004 -0.124976 0.002228 3.905186 0.003 -0.097112 -0.11458 0.004397 3.879365 0.006
118
+ C C74 1 0.10887279 0.32044440 0.08833645 1 -0.119136 0.005358 3.651485 0.007 -0.119083 0.003216 3.890255 0.004 -0.125165 0.002229 3.905453 0.003 -0.097203 -0.114762 0.0044 3.879622 0.006
119
+ C C75 1 0.00567255 0.57868649 0.84187534 1 -0.11665 0.000137 3.70674 0.0 -0.164457 0.000394 3.973496 0.0 -0.163988 0.000241 3.986087 0.0 -0.171523 -0.164388 0.000628 3.96487 0.001
120
+ C C76 1 0.99432413 0.42131202 0.15813326 1 -0.116544 4e-05 3.706963 0.0 -0.164312 0.000398 3.973568 0.0 -0.16384 0.000242 3.986159 0.0 -0.171501 -0.164245 0.000628 3.96494 0.001
121
+ C C77 1 0.83915526 0.56864940 0.04683929 1 -0.116016 -0.000365 3.672408 0.0 -0.1605 -8.4e-05 3.930077 0.0 -0.161503 -0.000112 3.945219 0.0 -0.165633 -0.159766 -5.6e-05 3.919563 0.0
122
+ C C78 1 0.16083916 0.43134914 0.95317326 1 -0.115806 -0.000354 3.672385 0.0 -0.160335 -8.4e-05 3.930055 0.0 -0.161337 -0.000117 3.945199 0.0 -0.165685 -0.159604 -5.6e-05 3.919537 0.0
123
+ N N79 1 0.39156443 0.15645079 0.59150177 1 -0.413014 0.057107 3.247424 0.089 -0.374611 0.038654 3.522179 0.061 -0.40233 0.030395 3.534586 0.052 -0.492413 -0.35499 0.044421 3.51321 0.067
124
+ N N80 1 0.60843629 0.84355377 0.40849232 1 -0.4131 0.057093 3.247557 0.089 -0.374639 0.038646 3.522255 0.061 -0.402352 0.030389 3.534656 0.052 -0.492411 -0.355012 0.044413 3.513294 0.067
125
+ N N81 1 0.31528915 0.91782976 0.58040852 1 -0.427844 0.053029 3.210899 0.083 -0.392995 0.037144 3.48045 0.059 -0.419105 0.029259 3.493118 0.05 -0.481745 -0.374184 0.042915 3.472266 0.065
126
+ N N82 1 0.68471718 0.08216989 0.41959146 1 -0.427778 0.053035 3.210871 0.083 -0.392914 0.037141 3.480389 0.059 -0.419017 0.029257 3.493058 0.05 -0.48171 -0.374116 0.042915 3.472229 0.065
127
+ O O83 1 0.69238533 0.82422159 0.68778437 1 -0.630234 0.04363 2.090341 0.074 -0.590112 0.030918 2.3639 0.053 -0.626684 0.023164 2.356676 0.043 -0.325469 -0.563463 0.038497 2.367529 0.063
128
+ O O84 1 0.30761957 0.17576569 0.31221436 1 -0.630238 0.043678 2.08986 0.074 -0.590247 0.030943 2.363457 0.054 -0.626844 0.023178 2.356247 0.043 -0.325474 -0.563588 0.03853 2.367086 0.064
129
+ O O85 1 0.65641338 0.94368406 0.83606222 1 -0.620344 -0.002668 1.891772 -0.002 -0.582097 -0.001805 2.108076 -0.001 -0.603501 -0.001991 2.098067 -0.001 -0.341734 -0.567692 -0.001633 2.114684 -0.001
130
+ O O86 1 0.34357051 0.05633281 0.16392112 1 -0.620003 -0.002669 1.892725 -0.002 -0.581797 -0.001807 2.108993 -0.001 -0.603189 -0.001991 2.098987 -0.001 -0.341588 -0.567396 -0.001636 2.115601 -0.001
qmof_database/relaxed_structures/qmof-8eeb480.cif ADDED
@@ -0,0 +1,184 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_HoAgH8C14(NO4)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.08642640
5
+ _cell_length_b 9.75986972
6
+ _cell_length_c 22.05406116
7
+ _cell_angle_alpha 89.99963280
8
+ _cell_angle_beta 90.00086634
9
+ _cell_angle_gamma 118.45940498
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural HoAgH8C14(NO4)2
12
+ _chemical_formula_sum 'Ho4 Ag4 H32 C56 N8 O32'
13
+ _cell_volume 1719.45629843
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_charge
33
+ _atom_site_hse06_10hf_bader_spin_density
34
+ _atom_site_hse06_10hf_ddec_charge
35
+ _atom_site_hse06_10hf_ddec_spin_density
36
+ _atom_site_hse06_10hf_ddec_sum_bond_order
37
+ _atom_site_hse06_10hf_magmom
38
+ _atom_site_hse06_bader_spin_density
39
+ _atom_site_hse06_ddec_charge
40
+ _atom_site_hse06_ddec_spin_density
41
+ _atom_site_hse06_ddec_sum_bond_order
42
+ _atom_site_hse06_magmom
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Ho Ho0 1 0.38272775 0.65006535 0.99124265 1 0 2.255203 0 1.643311 0 2.217518 0 2.110749 0 2.12335 0 0 2.243656 0 1.924429 0 0 1.509828 2.075183 0 2.153368 0
50
+ Ho Ho1 1 0.11727450 0.34993869 0.49124772 1 0 2.25528 0 1.64325 0 2.217491 0 2.110821 0 2.123299 0 0 2.24374 0 1.92437 0 0 1.509893 2.075237 0 2.153345 0
51
+ Ho Ho2 1 0.61726837 0.34994515 0.00875220 1 0 2.255325 0 1.643159 0 2.21755 0 2.110895 0 2.123193 0 0 2.24379 0 1.924278 0 0 1.509886 2.075331 0 2.153207 0
52
+ Ho Ho3 1 0.88273452 0.65006032 0.50875847 1 0 2.255256 0 1.643279 0 2.217523 0 2.110787 0 2.123372 0 0 2.243708 0 1.924404 0 0 1.509862 2.075243 0 2.153342 0
53
+ Ag Ag4 1 0.97699420 0.30655714 0.15014366 1 0 0.525617 0 1.36834 0 0.577471 0 0.365379 0 1.780155 0 0 0.399766 0 1.736583 0 0 0.478288 0.34314 0 1.809999 0
54
+ Ag Ag5 1 0.52301951 0.69344636 0.65014259 1 0 0.525651 0 1.368434 0 0.57744 0 0.36542 0 1.780269 0 0 0.399807 0 1.736691 0 0 0.478287 0.343155 0 1.810103 0
55
+ Ag Ag6 1 0.02301452 0.69344998 0.84985482 1 0 0.525566 0 1.368393 0 0.577448 0 0.365323 0 1.780212 0 0 0.39971 0 1.736639 0 0 0.478259 0.343063 0 1.810052 0
56
+ Ag Ag7 1 0.47699504 0.30655269 0.34985453 1 0 0.525594 0 1.368357 0 0.577497 0 0.365367 0 1.78018 0 0 0.399752 0 1.736605 0 0 0.478269 0.343122 0 1.810019 0
57
+ H H8 1 0.07101453 0.76616859 0.06812537 1 0 0.111362 0 0.95111 0 0.138026 0 0.120757 0 1.014149 0 0 0.123474 0 1.011962 0 0 0.115512 0.118783 0 1.015697 0
58
+ H H9 1 0.42898214 0.23383344 0.56813310 1 0 0.111403 0 0.950984 0 0.137942 0 0.120777 0 1.01405 0 0 0.123494 0 1.011863 0 0 0.11555 0.118787 0 1.015647 0
59
+ H H10 1 0.92896621 0.23382670 0.93186766 1 0 0.111446 0 0.950835 0 0.137934 0 0.120823 0 1.013904 0 0 0.123544 0 1.01171 0 0 0.115528 0.118787 0 1.015533 0
60
+ H H11 1 0.57100008 0.76615605 0.43187490 1 0 0.111329 0 0.951063 0 0.137604 0 0.120725 0 1.014102 0 0 0.123446 0 1.011907 0 0 0.115496 0.118727 0 1.015677 0
61
+ H H12 1 0.28685314 0.97749882 0.13285986 1 0 0.123324 0 0.932982 0 0.148423 0 0.13597 0 0.983971 0 0 0.139768 0 0.981898 0 0 0.116723 0.133289 0 0.985395 0
62
+ H H13 1 0.21315402 0.02249529 0.63286548 1 0 0.123364 0 0.932983 0 0.148792 0 0.136032 0 0.983939 0 0 0.139816 0 0.981885 0 0 0.11676 0.133364 0 0.985347 0
63
+ H H14 1 0.71314220 0.02248614 0.86713454 1 0 0.123388 0 0.933004 0 0.148706 0 0.136047 0 0.983971 0 0 0.139848 0 0.981896 0 0 0.116768 0.133355 0 0.985402 0
64
+ H H15 1 0.78683838 0.97748385 0.36714116 1 0 0.123264 0 0.933056 0 0.148233 0 0.135931 0 0.984009 0 0 0.139711 0 0.98196 0 0 0.116711 0.133262 0 0.985415 0
65
+ H H16 1 0.23684575 0.19658196 0.16560805 1 0 0.063593 0 0.969853 0 0.094424 0 0.073584 0 1.037324 0 0 0.075037 0 1.035602 0 0 0.111324 0.072426 0 1.038582 0
66
+ H H17 1 0.26317391 0.80341928 0.66561088 1 0 0.063582 0 0.969946 0 0.094383 0 0.073561 0 1.037424 0 0 0.075014 0 1.035703 0 0 0.111298 0.072434 0 1.038654 0
67
+ H H18 1 0.76316254 0.80341124 0.83438997 1 0 0.063541 0 0.969849 0 0.094381 0 0.073514 0 1.03734 0 0 0.074969 0 1.035616 0 0 0.111277 0.072366 0 1.03859 0
68
+ H H19 1 0.73683645 0.19656928 0.33439122 1 0 0.063636 0 0.969919 0 0.094507 0 0.073652 0 1.037349 0 0 0.075103 0 1.035634 0 0 0.11133 0.072502 0 1.038603 0
69
+ H H20 1 0.79536734 0.02344687 0.06663280 1 0 0.097591 0 0.937643 0 0.126899 0 0.10758 0 0.999849 0 0 0.110217 0 0.996965 0 0 0.124572 0.105682 0 1.001591 0
70
+ H H21 1 0.70463789 0.97656336 0.56663251 1 0 0.09759 0 0.937567 0 0.126789 0 0.107589 0 0.999773 0 0 0.110221 0 0.996894 0 0 0.124597 0.105726 0 1.001478 0
71
+ H H22 1 0.20463437 0.97656599 0.93336659 1 0 0.097626 0 0.937552 0 0.126842 0 0.107625 0 0.999754 0 0 0.11028 0 0.99685 0 0 0.124603 0.105751 0 1.001464 0
72
+ H H23 1 0.29536590 0.02344488 0.43336642 1 0 0.097581 0 0.937624 0 0.126808 0 0.10757 0 0.999836 0 0 0.110205 0 0.996954 0 0 0.124563 0.105673 0 1.001573 0
73
+ H H24 1 0.01137973 0.34622534 0.28449545 1 0 0.088584 0 0.935835 0 0.152016 0 0.097372 0 1.000119 0 0 0.101117 0 0.995341 0 0 0.120885 0.094833 0 1.003177 0
74
+ H H25 1 0.48861616 0.65377245 0.78448967 1 0 0.088527 0 0.935934 0 0.151861 0 0.097334 0 1.000187 0 0 0.101083 0 0.99541 0 0 0.12086 0.094804 0 1.003227 0
75
+ H H26 1 0.98862245 0.65376664 0.71550439 1 0 0.088542 0 0.935914 0 0.15194 0 0.097348 0 1.000174 0 0 0.101093 0 0.995395 0 0 0.120888 0.0948 0 1.00325 0
76
+ H H27 1 0.51139263 0.34623700 0.21550381 1 0 0.088526 0 0.935923 0 0.151982 0 0.097337 0 1.000186 0 0 0.101082 0 0.995408 0 0 0.120879 0.0948 0 1.003235 0
77
+ H H28 1 0.90333878 0.70853195 0.34319257 1 0 0.13168 0 0.922415 0 0.156798 0 0.140653 0 0.980567 0 0 0.144972 0 0.976024 0 0 0.123839 0.137431 0 0.98397 0
78
+ H H29 1 0.59665625 0.29147060 0.84319716 1 0 0.131657 0 0.922387 0 0.156762 0 0.1406 0 0.980561 0 0 0.144917 0 0.97602 0 0 0.123812 0.137381 0 0.983952 0
79
+ H H30 1 0.09666554 0.29145772 0.65681407 1 0 0.131665 0 0.922437 0 0.156552 0 0.14066 0 0.980557 0 0 0.144982 0 0.976011 0 0 0.123846 0.137429 0 0.983957 0
80
+ H H31 1 0.40333303 0.70853288 0.15680720 1 0 0.131683 0 0.92249 0 0.15664 0 0.140672 0 0.980614 0 0 0.144993 0 0.976069 0 0 0.123855 0.137458 0 0.984005 0
81
+ H H32 1 0.86080714 0.75264397 0.23238693 1 0 0.106388 0 0.934947 0 0.098429 0 0.12114 0 0.98282 0 0 0.123617 0 0.984265 0 0 0.112085 0.119335 0 0.982066 0
82
+ H H33 1 0.63919349 0.24735378 0.73239418 1 0 0.106465 0 0.935025 0 0.098446 0 0.121186 0 0.982913 0 0 0.123662 0 0.984362 0 0 0.112096 0.119377 0 0.982163 0
83
+ H H34 1 0.13918465 0.24735141 0.76762152 1 0 0.106514 0 0.935158 0 0.098325 0 0.121286 0 0.98299 0 0 0.123763 0 0.984438 0 0 0.112142 0.119478 0 0.982243 0
84
+ H H35 1 0.36080265 0.75263931 0.26761381 1 0 0.106492 0 0.935031 0 0.098409 0 0.121245 0 0.982884 0 0 0.123722 0 0.984332 0 0 0.112116 0.119432 0 0.982135 0
85
+ H H36 1 0.88533994 0.57931138 0.15373326 1 0 0.100118 0 0.927389 0 0.113491 0 0.106716 0 0.99209 0 0 0.109571 0 0.98931 0 0 0.125682 0.104412 0 0.994578 0
86
+ H H37 1 0.61467142 0.42068282 0.65373670 1 0 0.100165 0 0.927406 0 0.113592 0 0.106762 0 0.992086 0 0 0.109615 0 0.989306 0 0 0.125653 0.104435 0 0.99459 0
87
+ H H38 1 0.11464685 0.42068279 0.84627247 1 0 0.100144 0 0.927444 0 0.113292 0 0.106733 0 0.99214 0 0 0.109586 0 0.989362 0 0 0.125713 0.104427 0 0.994629 0
88
+ H H39 1 0.38533895 0.57930574 0.34626586 1 0 0.100153 0 0.927371 0 0.113658 0 0.106748 0 0.992082 0 0 0.109604 0 0.989297 0 0 0.125661 0.104423 0 0.994583 0
89
+ C C40 1 0.77997998 0.75217426 0.02521078 1 0 0.71836 0 3.878983 0 1.66764 0 0.669468 0 4.171954 0 0 0.706799 0 4.164667 0 0 0.226343 0.644958 0 4.178557 0
90
+ C C41 1 0.72002686 0.24783127 0.52521445 1 0 0.718524 0 3.879051 0 1.667768 0 0.669742 0 4.171808 0 0 0.707075 0 4.164516 0 0 0.226478 0.645237 0 4.178392 0
91
+ C C42 1 0.22002381 0.24783398 0.97478497 1 0 0.718562 0 3.878976 0 1.66779 0 0.669678 0 4.171905 0 0 0.70701 0 4.164613 0 0 0.226457 0.645172 0 4.1785 0
92
+ C C43 1 0.27997451 0.75216999 0.47479037 1 0 0.718352 0 3.879083 0 1.667641 0 0.669474 0 4.172011 0 0 0.706805 0 4.164729 0 0 0.226349 0.644964 0 4.178609 0
93
+ C C44 1 0.91585697 0.87842651 0.06274062 1 0 -0.110818 0 3.715097 0 -0.024881 0 -0.084837 0 3.949057 0 0 -0.096917 0 3.970702 0 0 -0.009647 -0.07682 0 3.933492 0
94
+ C C45 1 0.58414576 0.12157906 0.56274335 1 0 -0.110954 0 3.715144 0 -0.024756 0 -0.084985 0 3.949077 0 0 -0.097082 0 3.970745 0 0 -0.009695 -0.076958 0 3.933499 0
95
+ C C46 1 0.08413901 0.12157935 0.93725604 1 0 -0.110878 0 3.715186 0 -0.024648 0 -0.084848 0 3.94913 0 0 -0.096939 0 3.970796 0 0 -0.009653 -0.076827 0 3.933558 0
96
+ C C47 1 0.41584831 0.87841866 0.43725875 1 0 -0.110962 0 3.715363 0 -0.024739 0 -0.084962 0 3.949303 0 0 -0.097049 0 3.970956 0 0 -0.00968 -0.076948 0 3.933739 0
97
+ C C48 1 0.05506857 0.86516340 0.08220241 1 0 -0.00018 0 3.659603 0 0.002119 0 -0.030735 0 3.907829 0 0 -0.024833 0 3.924151 0 0 -0.054518 -0.034334 0 3.896657 0
98
+ C C49 1 0.44493312 0.13484102 0.58220507 1 0 -0.000122 0 3.659239 0 0.002064 0 -0.030665 0 3.907476 0 0 -0.024754 0 3.923794 0 0 -0.054502 -0.034229 0 3.896315 0
99
+ C C50 1 0.94492277 0.13483545 0.91779561 1 0 -0.0003 0 3.65935 0 0.001967 0 -0.030875 0 3.90763 0 0 -0.024973 0 3.923952 0 0 -0.054644 -0.03442 0 3.896485 0
100
+ C C51 1 0.55505867 0.86515436 0.41779748 1 0 -3.4e-05 0 3.659612 0 0.002429 0 -0.030597 0 3.907834 0 0 -0.02469 0 3.924154 0 0 -0.054494 -0.034184 0 3.896678 0
101
+ C C52 1 0.17354636 0.98072979 0.11907156 1 0 -0.097898 0 3.71173 0 -0.018252 0 -0.107826 0 3.958191 0 0 -0.115317 0 3.978571 0 0 -0.073582 -0.103051 0 3.94449 0
102
+ C C53 1 0.32645703 0.01926659 0.61907381 1 0 -0.098055 0 3.711765 0 -0.018616 0 -0.108008 0 3.958246 0 0 -0.115488 0 3.978627 0 0 -0.073683 -0.103222 0 3.944506 0
103
+ C C54 1 0.82644919 0.01926214 0.88092646 1 0 -0.098054 0 3.711627 0 -0.018618 0 -0.107991 0 3.958114 0 0 -0.115484 0 3.978489 0 0 -0.073649 -0.103215 0 3.944396 0
104
+ C C55 1 0.67353655 0.98071488 0.38093010 1 0 -0.097871 0 3.711865 0 -0.018108 0 -0.107804 0 3.958333 0 0 -0.115279 0 3.978711 0 0 -0.073556 -0.103033 0 3.944616 0
105
+ C C56 1 0.14773625 0.10430276 0.13653526 1 0 0.128194 0 3.704307 0 0.431666 0 0.096189 0 3.946219 0 0 0.104788 0 3.964932 0 0 0.047743 0.090584 0 3.9336 0
106
+ C C57 1 0.35227009 0.89569599 0.63653793 1 0 0.128344 0 3.704373 0 0.431813 0 0.096341 0 3.946291 0 0 0.104941 0 3.964999 0 0 0.047859 0.09073 0 3.93365 0
107
+ C C58 1 0.85226652 0.89569038 0.86346231 1 0 0.128455 0 3.704239 0 0.431804 0 0.096468 0 3.946163 0 0 0.105066 0 3.964875 0 0 0.047924 0.090851 0 3.933551 0
108
+ C C59 1 0.64772812 0.10429248 0.36346372 1 0 0.128125 0 3.704207 0 0.431815 0 0.096096 0 3.946084 0 0 0.104692 0 3.964795 0 0 0.047716 0.090487 0 3.933467 0
109
+ C C60 1 0.90104099 0.00814817 0.08126038 1 0 0.118451 0 3.654588 0 0.493962 0 0.077979 0 3.893081 0 0 0.086797 0 3.911274 0 0 0.052355 0.072241 0 3.880592 0
110
+ C C61 1 0.59896185 0.99185627 0.58126212 1 0 0.118501 0 3.654602 0 0.493958 0 0.078 0 3.893119 0 0 0.08683 0 3.911316 0 0 0.052365 0.07226 0 3.880618 0
111
+ C C62 1 0.09895882 0.99185656 0.91873900 1 0 0.118398 0 3.654521 0 0.494009 0 0.077895 0 3.893041 0 0 0.086702 0 3.911233 0 0 0.052333 0.07214 0 3.88058 0
112
+ C C63 1 0.40103789 0.00814613 0.41873772 1 0 0.118474 0 3.654789 0 0.494217 0 0.077982 0 3.893287 0 0 0.086806 0 3.911478 0 0 0.052369 0.072247 0 3.880792 0
113
+ C C64 1 0.97555568 0.43543305 0.27405671 1 0 0.089944 0 3.730087 0 0.437646 0 0.049841 0 3.974448 0 0 0.057981 0 3.99352 0 0 0.045439 0.044355 0 3.96178 0
114
+ C C65 1 0.52444152 0.56456359 0.77405374 1 0 0.090235 0 3.730009 0 0.438148 0 0.050188 0 3.974297 0 0 0.058286 0 3.993441 0 0 0.045594 0.044711 0 3.961623 0
115
+ C C66 1 0.02444488 0.56456008 0.72594494 1 0 0.090126 0 3.729978 0 0.438181 0 0.05001 0 3.974294 0 0 0.058138 0 3.993388 0 0 0.045516 0.044523 0 3.961641 0
116
+ C C67 1 0.47555984 0.43543767 0.22594156 1 0 0.090082 0 3.729997 0 0.438036 0 0.049946 0 3.974308 0 0 0.058073 0 3.993403 0 0 0.045474 0.044464 0 3.961637 0
117
+ C C68 1 0.95952147 0.52292482 0.32103291 1 0 -0.11521 0 3.740143 0 0.016842 0 -0.088745 0 3.974008 0 0 -0.100986 0 3.995741 0 0 -0.009865 -0.08059 0 3.958033 0
118
+ C C69 1 0.54047500 0.47708003 0.82103437 1 0 -0.115254 0 3.740245 0 0.015778 0 -0.088941 0 3.974188 0 0 -0.101173 0 3.995905 0 0 -0.009906 -0.080783 0 3.958201 0
119
+ C C70 1 0.04048631 0.47706953 0.67896873 1 0 -0.11539 0 3.740168 0 0.018052 0 -0.088943 0 3.97402 0 0 -0.10117 0 3.995754 0 0 -0.009932 -0.08079 0 3.958057 0
120
+ C C71 1 0.45952053 0.52292931 0.17896592 1 0 -0.115395 0 3.740394 0 0.016873 0 -0.088881 0 3.974165 0 0 -0.101117 0 3.995895 0 0 -0.009963 -0.080725 0 3.958182 0
121
+ C C72 1 0.91664013 0.63925596 0.30676812 1 0 -4e-06 0 3.648157 0 -0.069785 0 -0.027659 0 3.89253 0 0 -0.020907 0 3.906854 0 0 -0.048941 -0.031709 0 3.882209 0
122
+ C C73 1 0.58335793 0.36074655 0.80677199 1 0 0.00011 0 3.647864 0 -0.069479 0 -0.027465 0 3.892212 0 0 -0.020707 0 3.906526 0 0 -0.048908 -0.031515 0 3.881872 0
123
+ C C74 1 0.08336544 0.36073837 0.69323760 1 0 0.000237 0 3.647966 0 -0.07028 0 -0.027424 0 3.892325 0 0 -0.020675 0 3.906648 0 0 -0.04888 -0.031478 0 3.882 0
124
+ C C75 1 0.41663576 0.63925697 0.19323193 1 0 8.5e-05 0 3.648076 0 -0.069385 0 -0.027598 0 3.892413 0 0 -0.020845 0 3.906733 0 0 -0.04895 -0.031651 0 3.88207 0
125
+ C C76 1 0.89279763 0.66262829 0.24591256 1 0 -0.124896 0 3.743687 0 0.001279 0 -0.135429 0 3.994195 0 0 -0.14496 0 4.01785 0 0 -0.080702 -0.129223 0 3.97824 0
126
+ C C77 1 0.60720683 0.33736951 0.74591664 1 0 -0.125133 0 3.74373 0 0.001206 0 -0.135642 0 3.994213 0 0 -0.145176 0 4.017864 0 0 -0.080734 -0.129439 0 3.978272 0
127
+ C C78 1 0.10720456 0.33736369 0.75409362 1 0 -0.125228 0 3.743729 0 0.000359 0 -0.13581 0 3.994283 0 0 -0.145341 0 4.017931 0 0 -0.080852 -0.129612 0 3.978342 0
128
+ C C79 1 0.39279166 0.66262824 0.25408909 1 0 -0.125055 0 3.743709 0 0.001225 0 -0.13559 0 3.994222 0 0 -0.145126 0 4.01788 0 0 -0.08071 -0.129384 0 3.978273 0
129
+ C C80 1 0.90779339 0.56800791 0.20159165 1 0 0.138279 0 3.653809 0 0.484931 0 0.10487 0 3.901708 0 0 0.113712 0 3.91989 0 0 0.055591 0.099197 0 3.889594 0
130
+ C C81 1 0.59221602 0.43198985 0.70159174 1 0 0.138326 0 3.653904 0 0.485196 0 0.10492 0 3.901783 0 0 0.11377 0 3.919957 0 0 0.055597 0.099253 0 3.889703 0
131
+ C C82 1 0.09220127 0.43199097 0.79841544 1 0 0.138265 0 3.653833 0 0.485851 0 0.104865 0 3.901735 0 0 0.113715 0 3.919909 0 0 0.055529 0.099185 0 3.889636 0
132
+ C C83 1 0.40779228 0.56800335 0.29840809 1 0 0.138305 0 3.65408 0 0.484829 0 0.104881 0 3.901978 0 0 0.113725 0 3.920162 0 0 0.055621 0.099211 0 3.889889 0
133
+ C C84 1 0.98894271 0.48926593 0.38508248 1 0 0.708694 0 3.902549 0 1.643585 0 0.659705 0 4.194023 0 0 0.695891 0 4.189591 0 0 0.229961 0.635697 0 4.199988 0
134
+ C C85 1 0.51105132 0.51074250 0.88507958 1 0 0.708605 0 3.902784 0 1.642913 0 0.659779 0 4.194013 0 0 0.695965 0 4.189573 0 0 0.229978 0.635768 0 4.199973 0
135
+ C C86 1 0.01106566 0.51072959 0.61492234 1 0 0.708586 0 3.903022 0 1.64366 0 0.659651 0 4.194384 0 0 0.69581 0 4.189994 0 0 0.229846 0.635631 0 4.200354 0
136
+ C C87 1 0.48894111 0.48927377 0.11491980 1 0 0.708559 0 3.902949 0 1.643024 0 0.659616 0 4.194277 0 0 0.695794 0 4.189855 0 0 0.229874 0.635601 0 4.200239 0
137
+ C C88 1 0.49188081 0.99283081 0.03507304 1 0 0.547197 0 3.958465 0 1.615475 0 0.504685 0 4.260908 0 0 0.534192 0 4.259983 0 0 0.205412 0.484297 0 4.26716 0
138
+ C C89 1 0.00812128 0.00719093 0.53508468 1 0 0.547476 0 3.957901 0 1.66049 0 0.504806 0 4.260535 0 0 0.534363 0 4.259554 0 0 0.205448 0.484413 0 4.26679 0
139
+ C C90 1 0.50811742 0.00719480 0.96491773 1 0 0.547344 0 3.958155 0 1.660357 0 0.504668 0 4.260794 0 0 0.534224 0 4.259818 0 0 0.20543 0.484281 0 4.267021 0
140
+ C C91 1 0.99188258 0.99281963 0.46492739 1 0 0.547116 0 3.958491 0 1.615415 0 0.504589 0 4.260955 0 0 0.534098 0 4.260028 0 0 0.205457 0.484199 0 4.267198 0
141
+ C C92 1 0.00284811 0.48058882 0.03367250 1 0 0.554706 0 3.95235 0 1.647524 0 0.509191 0 4.245647 0 0 0.539373 0 4.244082 0 0 0.202568 0.488581 0 4.251342 0
142
+ C C93 1 0.49715985 0.51940976 0.53366987 1 0 0.554793 0 3.95217 0 1.623588 0 0.509323 0 4.245393 0 0 0.539503 0 4.24383 0 0 0.202562 0.48869 0 4.25113 0
143
+ C C94 1 0.99714934 0.51941125 0.96632870 1 0 0.554784 0 3.952268 0 1.623511 0 0.509311 0 4.245492 0 0 0.539487 0 4.243932 0 0 0.202565 0.488697 0 4.251185 0
144
+ C C95 1 0.50285567 0.48058466 0.46632679 1 0 0.554761 0 3.952236 0 1.647927 0 0.509261 0 4.245475 0 0 0.539442 0 4.24391 0 0 0.202603 0.488655 0 4.251162 0
145
+ N N96 1 0.01363269 0.11833443 0.11822844 1 0 -0.305801 0 3.379046 0 -1.252166 0 -0.212767 0 3.665388 0 0 -0.233514 0 3.680797 0 0 -0.351516 -0.199194 0 3.654805 0
146
+ N N97 1 0.48638084 0.88166899 0.61822926 1 0 -0.305863 0 3.379068 0 -1.252078 0 -0.212828 0 3.665423 0 0 -0.233574 0 3.680829 0 0 -0.351477 -0.19923 0 3.654847 0
147
+ N N98 1 0.98637147 0.88166801 0.88177094 1 0 -0.305788 0 3.37907 0 -1.252167 0 -0.212756 0 3.665419 0 0 -0.233504 0 3.680835 0 0 -0.351527 -0.199179 0 3.654857 0
148
+ N N99 1 0.51362083 0.11832415 0.38177148 1 0 -0.305756 0 3.379071 0 -1.252498 0 -0.21272 0 3.665417 0 0 -0.233466 0 3.680827 0 0 -0.351493 -0.199136 0 3.654835 0
149
+ N N100 1 0.94847225 0.45554652 0.21548235 1 0 -0.298406 0 3.369905 0 -1.249543 0 -0.206859 0 3.652199 0 0 -0.227758 0 3.668974 0 0 -0.348587 -0.192587 0 3.640136 0
150
+ N N101 1 0.55153437 0.54445124 0.71547960 1 0 -0.298606 0 3.369888 0 -1.249717 0 -0.207079 0 3.652224 0 0 -0.227969 0 3.668982 0 0 -0.3487 -0.192807 0 3.640177 0
151
+ N N102 1 0.05152728 0.54444892 0.78452248 1 0 -0.298362 0 3.369954 0 -1.24987 0 -0.206801 0 3.652221 0 0 -0.227698 0 3.668993 0 0 -0.348575 -0.192531 0 3.640172 0
152
+ N N103 1 0.44847414 0.45554892 0.28451978 1 0 -0.298435 0 3.370024 0 -1.249816 0 -0.206888 0 3.652351 0 0 -0.227784 0 3.669122 0 0 -0.348604 -0.19262 0 3.640301 0
153
+ O O104 1 0.67618965 0.78448008 0.99881160 1 0 -0.732757 0 2.047145 0 -1.214686 0 -0.684593 0 2.305125 0 0 -0.723355 0 2.294829 0 0 -0.386932 -0.66561 0 2.309556 0
154
+ O O105 1 0.82381098 0.21553094 0.49881424 1 0 -0.732812 0 2.047237 0 -1.214707 0 -0.684743 0 2.305263 0 0 -0.723507 0 2.294959 0 0 -0.386952 -0.665745 0 2.309672 0
155
+ O O106 1 0.32380927 0.21553161 0.00118461 1 0 -0.732858 0 2.047273 0 -1.214644 0 -0.684761 0 2.305367 0 0 -0.72352 0 2.295066 0 0 -0.386955 -0.665785 0 2.309822 0
156
+ O O107 1 0.17619163 0.78447497 0.50119285 1 0 -0.732643 0 2.047125 0 -1.214729 0 -0.684487 0 2.305097 0 0 -0.723249 0 2.294798 0 0 -0.386863 -0.665523 0 2.30954 0
157
+ O O108 1 0.77972750 0.62220638 0.02487316 1 0 -0.737152 0 2.091638 0 -1.224786 0 -0.683056 0 2.347222 0 0 -0.721695 0 2.336312 0 0 -0.37758 -0.664147 0 2.352086 0
158
+ O O109 1 0.72028108 0.37780264 0.52487964 1 0 -0.737232 0 2.091571 0 -1.224907 0 -0.683124 0 2.347028 0 0 -0.721768 0 2.336111 0 0 -0.377649 -0.664217 0 2.351909 0
159
+ O O110 1 0.22027694 0.37780535 0.97511988 1 0 -0.737184 0 2.091481 0 -1.224967 0 -0.683048 0 2.346999 0 0 -0.72169 0 2.336088 0 0 -0.377618 -0.664157 0 2.351903 0
160
+ O O111 1 0.27972308 0.62219980 0.47512655 1 0 -0.737149 0 2.091521 0 -1.224824 0 -0.68305 0 2.347083 0 0 -0.7217 0 2.336176 0 0 -0.377591 -0.664127 0 2.351946 0
161
+ O O112 1 0.04804675 0.39604753 0.39284787 1 0 -0.697623 0 2.001454 0 -1.187414 0 -0.650646 0 2.252192 0 0 -0.68679 0 2.239021 0 0 -0.376712 -0.632858 0 2.258315 0
162
+ O O113 1 0.45193181 0.60395380 0.89283974 1 0 -0.697691 0 2.001227 0 -1.186586 0 -0.650767 0 2.251877 0 0 -0.686906 0 2.23871 0 0 -0.376706 -0.632976 0 2.258003 0
163
+ O O114 1 0.95195551 0.60394677 0.60715831 1 0 -0.697671 0 2.001475 0 -1.187325 0 -0.650731 0 2.252188 0 0 -0.686865 0 2.239027 0 0 -0.376664 -0.632927 0 2.258311 0
164
+ O O115 1 0.54804552 0.39605655 0.10715284 1 0 -0.69761 0 2.001533 0 -1.187131 0 -0.65067 0 2.252229 0 0 -0.686804 0 2.239062 0 0 -0.376655 -0.632869 0 2.258349 0
165
+ O O116 1 0.95318795 0.55667536 0.42689136 1 0 -0.751269 0 2.17083 0 -1.225012 0 -0.698164 0 2.438702 0 0 -0.73871 0 2.426131 0 0 -0.403275 -0.680605 0 2.446736 0
166
+ O O117 1 0.54681611 0.44335645 0.92689068 1 0 -0.751187 0 2.171201 0 -1.224729 0 -0.698165 0 2.439058 0 0 -0.738723 0 2.426522 0 0 -0.403245 -0.68058 0 2.447081 0
167
+ O O118 1 0.04682637 0.44333413 0.57311211 1 0 -0.751189 0 2.171342 0 -1.225275 0 -0.698064 0 2.439099 0 0 -0.738605 0 2.426549 0 0 -0.403243 -0.68049 0 2.44713 0
168
+ O O119 1 0.45317968 0.55667959 0.07310961 1 0 -0.751111 0 2.170956 0 -1.224988 0 -0.698012 0 2.438749 0 0 -0.738562 0 2.426199 0 0 -0.403209 -0.680435 0 2.446775 0
169
+ O O120 1 0.86455727 0.38314171 0.05759653 1 0 -0.67718 0 2.110972 0 -1.203005 0 -0.616193 0 2.378602 0 0 -0.65303 0 2.364949 0 0 -0.37968 -0.597549 0 2.385554 0
170
+ O O121 1 0.63544327 0.61687080 0.55759274 1 0 -0.677153 0 2.111063 0 -1.20339 0 -0.616201 0 2.378736 0 0 -0.653039 0 2.365083 0 0 -0.379678 -0.597533 0 2.38566 0
171
+ O O122 1 0.13543464 0.61687572 0.94240648 1 0 -0.677165 0 2.111029 0 -1.203188 0 -0.616195 0 2.378661 0 0 -0.653031 0 2.365013 0 0 -0.379673 -0.597528 0 2.385574 0
172
+ O O123 1 0.36456082 0.38312933 0.44240347 1 0 -0.677192 0 2.11094 0 -1.203454 0 -0.616226 0 2.378611 0 0 -0.653068 0 2.364958 0 0 -0.379663 -0.597564 0 2.385552 0
173
+ O O124 1 0.14260394 0.54682191 0.06007795 1 0 -0.63975 0 2.069426 0 -1.192661 0 -0.590846 0 2.323632 0 0 -0.623429 0 2.312263 0 0 -0.350148 -0.573935 0 2.329285 0
174
+ O O125 1 0.35740239 0.45316277 0.56007736 1 0 -0.639853 0 2.06929 0 -1.192515 0 -0.59095 0 2.323455 0 0 -0.623537 0 2.312086 0 0 -0.35014 -0.574027 0 2.329121 0
175
+ O O126 1 0.85739693 0.45316309 0.93992052 1 0 -0.639834 0 2.06934 0 -1.192712 0 -0.590928 0 2.323508 0 0 -0.623508 0 2.312137 0 0 -0.35014 -0.574019 0 2.329158 0
176
+ O O127 1 0.64260673 0.54682115 0.43992111 1 0 -0.639778 0 2.069335 0 -1.192677 0 -0.590899 0 2.323583 0 0 -0.623485 0 2.312213 0 0 -0.350159 -0.573967 0 2.329203 0
177
+ O O128 1 0.42569446 0.85586026 0.05687944 1 0 -0.672955 0 2.041217 0 -1.209189 0 -0.630865 0 2.293021 0 0 -0.664623 0 2.279852 0 0 -0.382606 -0.614744 0 2.299582 0
178
+ O O129 1 0.07429632 0.14414402 0.55688975 1 0 -0.672963 0 2.04142 0 -1.209391 0 -0.630813 0 2.293273 0 0 -0.664584 0 2.280086 0 0 -0.382466 -0.614677 0 2.299813 0
179
+ O O130 1 0.57429333 0.14414902 0.94311178 1 0 -0.672934 0 2.04141 0 -1.209445 0 -0.630784 0 2.29327 0 0 -0.664546 0 2.280087 0 0 -0.382451 -0.614621 0 2.299783 0
180
+ O O131 1 0.92569900 0.85585835 0.44312233 1 0 -0.672886 0 2.041417 0 -1.209298 0 -0.630774 0 2.293224 0 0 -0.664532 0 2.280049 0 0 -0.38256 -0.614647 0 2.299778 0
181
+ O O132 1 0.54560877 0.11829366 0.06469165 1 0 -0.645433 0 2.041195 0 -1.205457 0 -0.602624 0 2.288599 0 0 -0.633919 0 2.274947 0 0 -0.369949 -0.58756 0 2.295789 0
182
+ O O133 1 0.95439735 0.88171194 0.56470452 1 0 -0.645726 0 2.040589 0 -1.204905 0 -0.602875 0 2.288068 0 0 -0.634185 0 2.274378 0 0 -0.370161 -0.587791 0 2.295242 0
183
+ O O134 1 0.45438890 0.88171337 0.93529639 1 0 -0.645652 0 2.04066 0 -1.204705 0 -0.602805 0 2.288146 0 0 -0.634117 0 2.274469 0 0 -0.370096 -0.58771 0 2.295308 0
184
+ O O135 1 0.04561551 0.11828593 0.43530892 1 0 -0.645472 0 2.041182 0 -1.205279 0 -0.602671 0 2.288619 0 0 -0.633967 0 2.274958 0 0 -0.370003 -0.587572 0 2.295787 0
qmof_database/relaxed_structures/qmof-90e8464.cif ADDED
@@ -0,0 +1,115 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AgH5C4N4O3
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 3.71546288
5
+ _cell_length_b 12.67049229
6
+ _cell_length_c 15.28815475
7
+ _cell_angle_alpha 89.99963497
8
+ _cell_angle_beta 90.00017921
9
+ _cell_angle_gamma 98.91074709
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AgH5C4N4O3
12
+ _chemical_formula_sum 'Ag4 H20 C16 N16 O12'
13
+ _cell_volume 711.03016144
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Ag Ag0 1 0.57620764 0.50897164 0.61726827 1 0 0.545339 0 1.387666 0 0 0.396328 0 1.829167 0 0 0.427415 0 1.781261 0 0 0.480329 0.375012 0 1.862541 0
49
+ Ag Ag1 1 0.42379634 0.49103020 0.11726416 1 0 0.545277 0 1.387649 0 0 0.396308 0 1.829169 0 0 0.427396 0 1.781261 0 0 0.480297 0.374993 0 1.862543 0
50
+ Ag Ag2 1 0.98496471 0.99821482 0.50933521 1 0 0.52309 0 1.405959 0 0 0.369301 0 1.836881 0 0 0.397891 0 1.794824 0 0 0.474034 0.349728 0 1.866069 0
51
+ Ag Ag3 1 0.01502750 0.00178778 0.00933533 1 0 0.523068 0 1.405999 0 0 0.369311 0 1.836876 0 0 0.397899 0 1.794827 0 0 0.474035 0.349748 0 1.866064 0
52
+ H H4 1 0.77312214 0.39242998 0.45982781 1 0 0.089771 0 0.987537 0 0 0.090857 0 1.065293 0 0 0.094858 0 1.060208 0 0 0.113815 0.087929 0 1.068958 0
53
+ H H5 1 0.22687734 0.60757572 0.95982263 1 0 0.089805 0 0.987452 0 0 0.090891 0 1.065226 0 0 0.094877 0 1.060155 0 0 0.113806 0.087965 0 1.06889 0
54
+ H H6 1 0.91996480 0.21294725 0.41625866 1 0 0.104395 0 0.950056 0 0 0.113402 0 1.011491 0 0 0.116151 0 1.010894 0 0 0.116149 0.111404 0 1.012099 0
55
+ H H7 1 0.08003968 0.78705879 0.91625373 1 0 0.104377 0 0.950146 0 0 0.113393 0 1.011575 0 0 0.116131 0 1.010992 0 0 0.116136 0.111398 0 1.01218 0
56
+ H H8 1 0.57417814 0.09176109 0.66073570 1 0 0.104662 0 0.982171 0 0 0.108648 0 1.053062 0 0 0.112 0 1.049817 0 0 0.115929 0.106201 0 1.055604 0
57
+ H H9 1 0.42584510 0.90824048 0.16072940 1 0 0.104772 0 0.982085 0 0 0.108759 0 1.052947 0 0 0.112112 0 1.0497 0 0 0.115954 0.106313 0 1.055489 0
58
+ H H10 1 0.36772398 0.61923118 0.46012271 1 0 0.098854 0 0.959663 0 0 0.107579 0 1.023058 0 0 0.110258 0 1.019971 0 0 0.119106 0.105604 0 1.025385 0
59
+ H H11 1 0.63224728 0.38076646 0.96012034 1 0 0.098838 0 0.959654 0 0 0.107576 0 1.023038 0 0 0.110254 0 1.019953 0 0 0.119109 0.105598 0 1.025365 0
60
+ H H12 1 0.14365429 0.78834528 0.41558770 1 0 0.106548 0 0.949842 0 0 0.114576 0 1.011399 0 0 0.117594 0 1.010449 0 0 0.117249 0.112398 0 1.012269 0
61
+ H H13 1 0.85631768 0.21164950 0.91558835 1 0 0.106623 0 0.949782 0 0 0.114674 0 1.01131 0 0 0.117697 0 1.010352 0 0 0.117254 0.112495 0 1.012183 0
62
+ H H14 1 0.33772071 0.90768673 0.66784420 1 0 0.106016 0 0.984309 0 0 0.111179 0 1.051583 0 0 0.114453 0 1.048775 0 0 0.11725 0.108738 0 1.053941 0
63
+ H H15 1 0.66228872 0.09231396 0.16784956 1 0 0.106081 0 0.984193 0 0 0.11113 0 1.05159 0 0 0.1144 0 1.048785 0 0 0.117233 0.108691 0 1.053944 0
64
+ H H16 1 0.27042200 0.33979412 0.73400211 1 0 0.335131 0 0.922049 0 0 0.313182 0 0.993671 0 0 0.322116 0 0.985587 0 0 0.294468 0.306801 0 0.999419 0
65
+ H H17 1 0.72957916 0.66020446 0.23399604 1 0 0.335298 0 0.921996 0 0 0.313358 0 0.993567 0 0 0.322287 0 0.985488 0 0 0.294546 0.306976 0 0.999317 0
66
+ H H18 1 0.30369098 0.20541181 0.75898260 1 0 0.333216 0 0.907625 0 0 0.313888 0 0.973244 0 0 0.321791 0 0.966887 0 0 0.299636 0.308258 0 0.977729 0
67
+ H H19 1 0.69632079 0.79458583 0.25897710 1 0 0.333144 0 0.907657 0 0 0.313857 0 0.973225 0 0 0.321756 0 0.966872 0 0 0.299614 0.308227 0 0.977709 0
68
+ H H20 1 0.71436170 0.67498485 0.74958667 1 0 0.333577 0 0.928867 0 0 0.311597 0 1.001548 0 0 0.320751 0 0.992927 0 0 0.293452 0.305034 0 1.007755 0
69
+ H H21 1 0.28563730 0.32501441 0.24958791 1 0 0.333575 0 0.928894 0 0 0.31163 0 1.001535 0 0 0.320785 0 0.992912 0 0 0.293459 0.305066 0 1.00774 0
70
+ H H22 1 0.64346038 0.80690870 0.76882733 1 0 0.334847 0 0.907356 0 0 0.315701 0 0.972488 0 0 0.32366 0 0.966157 0 0 0.300135 0.309984 0 0.977018 0
71
+ H H23 1 0.35654228 0.19309203 0.26882932 1 0 0.334854 0 0.907387 0 0 0.315723 0 0.972486 0 0 0.32368 0 0.966156 0 0 0.300167 0.310007 0 0.977014 0
72
+ C C24 1 0.72395860 0.32483719 0.50463782 1 0 0.091449 0 3.727031 0 0 0.061275 0 3.978135 0 0 0.067452 0 3.996804 0 0 0.039598 0.057029 0 3.965926 0
73
+ C C25 1 0.27604554 0.67516787 0.00463002 1 0 0.091339 0 3.726948 0 0 0.061181 0 3.978106 0 0 0.06737 0 3.996783 0 0 0.039551 0.05691 0 3.965936 0
74
+ C C26 1 0.80765282 0.22655251 0.48007727 1 0 0.0125 0 3.701858 0 0 -0.024329 0 3.964067 0 0 -0.027235 0 3.986661 0 0 0.009276 -0.022757 0 3.949234 0
75
+ C C27 1 0.19236302 0.77345309 0.98007119 1 0 0.012696 0 3.701968 0 0 -0.024138 0 3.964164 0 0 -0.027034 0 3.98676 0 0 0.009425 -0.022558 0 3.949322 0
76
+ C C28 1 0.61232452 0.15816871 0.61497331 1 0 -0.038056 0 3.647234 0 0 -0.070498 0 3.903967 0 0 -0.070101 0 3.917133 0 0 0.03792 -0.071283 0 3.895623 0
77
+ C C29 1 0.38769830 0.84183321 0.11496668 1 0 -0.038124 0 3.647316 0 0 -0.070528 0 3.904036 0 0 -0.070133 0 3.917203 0 0 0.037927 -0.071309 0 3.895695 0
78
+ C C30 1 0.51801951 0.25852719 0.64048688 1 0 0.450408 0 3.811146 0 0 0.42248 0 4.06293 0 0 0.440485 0 4.079178 0 0 0.232571 0.410345 0 4.051692 0
79
+ C C31 1 0.48199237 0.74147371 0.14047954 1 0 0.450453 0 3.811299 0 0 0.422518 0 4.063098 0 0 0.440528 0 4.079341 0 0 0.232637 0.410384 0 4.051857 0
80
+ C C32 1 0.36471522 0.68413125 0.50655326 1 0 0.091802 0 3.724452 0 0 0.060646 0 3.977555 0 0 0.067247 0 3.996415 0 0 0.040777 0.05585 0 3.965565 0
81
+ C C33 1 0.63527729 0.31586658 0.00655350 1 0 0.091894 0 3.724508 0 0 0.060771 0 3.97762 0 0 0.067374 0 3.996484 0 0 0.040781 0.055996 0 3.965592 0
82
+ C C34 1 0.24030445 0.77668395 0.48135110 1 0 0.017864 0 3.699555 0 0 -0.019247 0 3.964467 0 0 -0.022048 0 3.985992 0 0 0.012143 -0.017691 0 3.950154 0
83
+ C C35 1 0.75967280 0.22331435 0.98135293 1 0 0.017563 0 3.699588 0 0 -0.019572 0 3.964492 0 0 -0.022375 0 3.986013 0 0 0.012055 -0.018021 0 3.950188 0
84
+ C C36 1 0.35155414 0.84420262 0.62072684 1 0 -0.036326 0 3.643641 0 0 -0.066997 0 3.897514 0 0 -0.06657 0 3.910659 0 0 0.03817 -0.067789 0 3.889104 0
85
+ C C37 1 0.64844678 0.15579839 0.12073187 1 0 -0.036227 0 3.643432 0 0 -0.066934 0 3.897517 0 0 -0.066494 0 3.910652 0 0 0.038209 -0.067726 0 3.889108 0
86
+ C C38 1 0.48659812 0.74983862 0.64721105 1 0 0.451416 0 3.825836 0 0 0.421999 0 4.081845 0 0 0.440028 0 4.097744 0 0 0.233201 0.409914 0 4.070707 0
87
+ C C39 1 0.51339765 0.25016218 0.14721285 1 0 0.451471 0 3.825896 0 0 0.422114 0 4.08184 0 0 0.440144 0 4.097738 0 0 0.233263 0.410027 0 4.070703 0
88
+ N N40 1 0.58881172 0.34261488 0.58443480 1 0 -0.385254 0 3.247761 0 0 -0.295566 0 3.51748 0 0 -0.317874 0 3.532925 0 0 -0.350319 -0.280385 0 3.506848 0
89
+ N N41 1 0.41119466 0.65738721 0.08442850 1 0 -0.385329 0 3.247726 0 0 -0.29569 0 3.517526 0 0 -0.318002 0 3.53297 0 0 -0.350418 -0.280496 0 3.506879 0
90
+ N N42 1 0.75879566 0.14370055 0.53741401 1 0 -0.249948 0 3.421953 0 0 -0.161433 0 3.697501 0 0 -0.173118 0 3.713468 0 0 -0.340065 -0.153119 0 3.686659 0
91
+ N N43 1 0.24121877 0.85630270 0.03740915 1 0 -0.250028 0 3.42211 0 0 -0.161537 0 3.697686 0 0 -0.173221 0 3.713649 0 0 -0.340133 -0.153228 0 3.686849 0
92
+ N N44 1 0.36621713 0.27012344 0.71866039 1 0 -0.645819 0 3.117314 0 0 -0.60368 0 3.343959 0 0 -0.628231 0 3.343749 0 0 -0.566875 -0.586554 0 3.343849 0
93
+ N N45 1 0.63379737 0.72987530 0.21865388 1 0 -0.645863 0 3.117362 0 0 -0.603787 0 3.344077 0 0 -0.628338 0 3.343868 0 0 -0.566931 -0.586656 0 3.343972 0
94
+ N N46 1 0.02216995 0.99432297 0.30768724 1 0 0.697461 0 4.138284 0 0 0.724979 0 4.432689 0 0 0.753658 0 4.438903 0 0 0.093638 0.705573 0 4.428007 0
95
+ N N47 1 0.97782840 0.00567348 0.80768645 1 0 0.697335 0 4.138237 0 0 0.724969 0 4.432526 0 0 0.753585 0 4.43882 0 0 0.093777 0.705605 0 4.427785 0
96
+ N N48 1 0.03258683 0.50105070 0.81291694 1 0 0.70248 0 4.132059 0 0 0.744221 0 4.410428 0 0 0.77353 0 4.415561 0 0 0.094794 0.724458 0 4.406493 0
97
+ N N49 1 0.96741235 0.49894730 0.31291582 1 0 0.702653 0 4.131993 0 0 0.744272 0 4.410475 0 0 0.773578 0 4.415606 0 0 0.094946 0.724509 0 4.40654 0
98
+ N N50 1 0.22858097 0.85622940 0.54034885 1 0 -0.250582 0 3.418321 0 0 -0.163673 0 3.694535 0 0 -0.174973 0 3.710104 0 0 -0.341253 -0.155579 0 3.683885 0
99
+ N N51 1 0.77141303 0.14377058 0.04035403 1 0 -0.250587 0 3.418106 0 0 -0.163628 0 3.694259 0 0 -0.17493 0 3.709828 0 0 -0.341249 -0.155538 0 3.683618 0
100
+ N N52 1 0.61362414 0.74170511 0.72831181 1 0 -0.648041 0 3.129639 0 0 -0.608192 0 3.361469 0 0 -0.632749 0 3.361197 0 0 -0.565843 -0.591049 0 3.361371 0
101
+ N N53 1 0.38637467 0.25829430 0.22831414 1 0 -0.648111 0 3.129785 0 0 -0.608271 0 3.361547 0 0 -0.632828 0 3.361273 0 0 -0.565896 -0.591127 0 3.361448 0
102
+ N N54 1 0.48062737 0.66856629 0.58882161 1 0 -0.40063 0 3.287678 0 0 -0.313269 0 3.570973 0 0 -0.335602 0 3.585507 0 0 -0.356316 -0.298027 0 3.560834 0
103
+ N N55 1 0.51936248 0.33143492 0.08882234 1 0 -0.40059 0 3.287668 0 0 -0.313297 0 3.570998 0 0 -0.335633 0 3.585532 0 0 -0.356289 -0.29806 0 3.560866 0
104
+ O O56 1 0.19590934 0.07169575 0.35128296 1 0 -0.479414 0 1.783696 0 0 -0.455852 0 2.00847 0 0 -0.472382 0 2.000199 0 0 -0.192604 -0.444102 0 2.014001 0
105
+ O O57 1 0.80407592 0.92830034 0.85128111 1 0 -0.479432 0 1.78365 0 0 -0.455885 0 2.008392 0 0 -0.472387 0 2.000138 0 0 -0.192651 -0.444153 0 2.013914 0
106
+ O O58 1 0.84187340 0.91509572 0.34758662 1 0 -0.476439 0 1.778041 0 0 -0.453674 0 1.999419 0 0 -0.470364 0 1.992103 0 0 -0.19039 -0.441905 0 2.004386 0
107
+ O O59 1 0.15811262 0.08490199 0.84758937 1 0 -0.476436 0 1.777948 0 0 -0.45368 0 1.999297 0 0 -0.47037 0 1.992023 0 0 -0.190457 -0.441926 0 2.004252 0
108
+ O O60 1 0.02893935 0.99645346 0.22523778 1 0 -0.474674 0 1.810051 0 0 -0.460858 0 2.041357 0 0 -0.476649 0 2.035037 0 0 -0.185816 -0.449684 0 2.045729 0
109
+ O O61 1 0.97107790 0.00354523 0.72523700 1 0 -0.474457 0 1.810148 0 0 -0.460778 0 2.041461 0 0 -0.476543 0 2.035165 0 0 -0.185807 -0.449609 0 2.045809 0
110
+ O O62 1 0.03974874 0.46409259 0.73432809 1 0 -0.537349 0 1.8954 0 0 -0.514005 0 2.162244 0 0 -0.532126 0 2.146976 0 0 -0.220286 -0.501304 0 2.172699 0
111
+ O O63 1 0.96027129 0.53590605 0.23432677 1 0 -0.537376 0 1.895264 0 0 -0.514018 0 2.162198 0 0 -0.532125 0 2.146917 0 0 -0.220312 -0.501321 0 2.172657 0
112
+ O O64 1 0.90233389 0.58589100 0.82627314 1 0 -0.461106 0 1.785685 0 0 -0.448192 0 1.991352 0 0 -0.463863 0 1.985787 0 0 -0.18241 -0.43724 0 1.99501 0
113
+ O O65 1 0.09765463 0.41410687 0.32627639 1 0 -0.461026 0 1.785676 0 0 -0.448191 0 1.991424 0 0 -0.463874 0 1.985886 0 0 -0.182421 -0.437242 0 1.995084 0
114
+ O O66 1 0.15474296 0.45141644 0.87448505 1 0 -0.447284 0 1.7429 0 0 -0.442414 0 1.950796 0 0 -0.457485 0 1.94483 0 0 -0.181481 -0.431844 0 1.954776 0
115
+ O O67 1 0.84525028 0.54858428 0.37448226 1 0 -0.447437 0 1.74284 0 0 -0.442463 0 1.950765 0 0 -0.457535 0 1.944803 0 0 -0.181598 -0.431885 0 1.954736 0
qmof_database/relaxed_structures/qmof-9a21157.cif ADDED
@@ -0,0 +1,119 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH14C12S(NO3)2
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.33202489
5
+ _cell_length_b 9.69379602
6
+ _cell_length_c 13.62922959
7
+ _cell_angle_alpha 110.83275406
8
+ _cell_angle_beta 93.52338922
9
+ _cell_angle_gamma 90.02823450
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH14C12S(NO3)2
12
+ _chemical_formula_sum 'Zn2 H28 C24 S2 N4 O12'
13
+ _cell_volume 903.39774517
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 0.22055980 0.33729384 0.53564507 1 0 1.122491 0 1.74693 0 0 0.94716 0 2.196626 0 0 0.990993 0 2.144068 0 0 0.6994 0.915398 0 2.232799 0
49
+ Zn Zn1 1 0.77902607 0.80215868 0.46442158 1 0 1.123236 0 1.748265 0 0 0.947711 0 2.198206 0 0 0.991513 0 2.145612 0 0 0.699801 0.916341 0 2.23516 0
50
+ H H2 1 0.49671320 0.18164759 0.61997445 1 0 0.428112 0 0.880263 0 0 0.394252 0 0.948172 0 0 0.405538 0 0.931856 0 0 0.289359 0.38625 0 0.959734 0
51
+ H H3 1 0.50261025 0.56203130 0.37999190 1 0 0.427902 0 0.880475 0 0 0.39411 0 0.948301 0 0 0.405396 0 0.931985 0 0 0.288992 0.386112 0 0.959859 0
52
+ H H4 1 0.30277842 0.11280312 0.63251007 1 0 0.416022 0 0.823127 0 0 0.402531 0 0.869536 0 0 0.41022 0 0.861401 0 0 0.323424 0.396983 0 0.875581 0
53
+ H H5 1 0.69656832 0.48087240 0.36751343 1 0 0.415778 0 0.823346 0 0 0.402175 0 0.869994 0 0 0.409901 0 0.861738 0 0 0.32273 0.396606 0 0.876104 0
54
+ H H6 1 0.52727721 0.47869650 0.49989444 1 0 0.416268 0 0.884171 0 0 0.385791 0 0.952191 0 0 0.395947 0 0.937275 0 0 0.291382 0.378413 0 0.963058 0
55
+ H H7 1 0.47229264 0.97856796 0.50008335 1 0 0.415879 0 0.884458 0 0 0.385376 0 0.952829 0 0 0.395563 0 0.937855 0 0 0.291472 0.377986 0 0.963701 0
56
+ H H8 1 0.57169538 0.31877936 0.50152737 1 0 0.42127 0 0.890226 0 0 0.390108 0 0.954461 0 0 0.400964 0 0.938759 0 0 0.285687 0.382394 0 0.965609 0
57
+ H H9 1 0.42816056 0.81693809 0.49835348 1 0 0.421458 0 0.890281 0 0 0.389783 0 0.955206 0 0 0.400643 0 0.93952 0 0 0.285646 0.382055 0 0.966361 0
58
+ H H10 1 0.12740749 0.29607442 0.73809082 1 0 0.080322 0 0.943247 0 0 0.088396 0 1.005437 0 0 0.091234 0 1.002071 0 0 0.118307 0.086281 0 1.007799 0
59
+ H H11 1 0.87286859 0.55830411 0.26199042 1 0 0.080563 0 0.943129 0 0 0.08867 0 1.005464 0 0 0.091509 0 1.0021 0 0 0.11818 0.086609 0 1.007747 0
60
+ H H12 1 0.14102600 0.43706189 0.93128624 1 0 0.097675 0 0.946794 0 0 0.109967 0 1.002334 0 0 0.113135 0 1.001794 0 0 0.103625 0.107635 0 1.002914 0
61
+ H H13 1 0.85888812 0.50556521 0.06870407 1 0 0.098406 0 0.946626 0 0 0.110677 0 1.001984 0 0 0.113848 0 1.001475 0 0 0.103987 0.10842 0 1.002495 0
62
+ H H14 1 0.34916082 0.81022180 0.86505802 1 0 0.096033 0 0.959298 0 0 0.108575 0 1.015603 0 0 0.111333 0 1.01524 0 0 0.103625 0.106688 0 1.015875 0
63
+ H H15 1 0.65174127 0.94508994 0.13468893 1 0 0.096011 0 0.959823 0 0 0.10868 0 1.015965 0 0 0.111454 0 1.015593 0 0 0.103488 0.106771 0 1.016233 0
64
+ H H16 1 0.33810335 0.65080805 0.67672603 1 0 0.103743 0 0.962785 0 0 0.109836 0 1.026304 0 0 0.112746 0 1.023662 0 0 0.119493 0.107571 0 1.028384 0
65
+ H H17 1 0.66296668 0.97437099 0.32302431 1 0 0.104355 0 0.961176 0 0 0.110042 0 1.025493 0 0 0.113014 0 1.022744 0 0 0.11943 0.107697 0 1.027688 0
66
+ H H18 1 0.21270738 0.66393718 0.07959760 1 0 0.09545 0 0.94097 0 0 0.109557 0 0.996724 0 0 0.112271 0 0.995539 0 0 0.10701 0.107585 0 0.997647 0
67
+ H H19 1 0.78776572 0.58400465 0.92031574 1 0 0.095241 0 0.939398 0 0 0.108926 0 0.995913 0 0 0.111638 0 0.994741 0 0 0.10682 0.106994 0 0.996758 0
68
+ H H20 1 0.15036779 0.99343742 0.42553695 1 0 0.102193 0 0.94686 0 0 0.109567 0 1.009026 0 0 0.112222 0 1.006379 0 0 0.122266 0.107387 0 1.011392 0
69
+ H H21 1 0.84949539 0.56881654 0.57423338 1 0 0.102719 0 0.947435 0 0 0.110327 0 1.009068 0 0 0.113006 0 1.006379 0 0 0.122444 0.108144 0 1.011446 0
70
+ H H22 1 0.17421456 0.80720754 0.24890010 1 0 0.118441 0 0.937859 0 0 0.128901 0 0.995691 0 0 0.132015 0 0.995147 0 0 0.111639 0.126745 0 0.996156 0
71
+ H H23 1 0.82584145 0.55839668 0.75065741 1 0 0.117978 0 0.938026 0 0 0.128618 0 0.995714 0 0 0.131803 0 0.995071 0 0 0.111526 0.12648 0 0.996095 0
72
+ H H24 1 0.30050272 0.16587599 0.14209282 1 0 0.095845 0 0.945191 0 0 0.10747 0 0.99997 0 0 0.110794 0 0.999446 0 0 0.101928 0.105025 0 1.000538 0
73
+ H H25 1 0.69938025 0.02378872 0.85837332 1 0 0.094975 0 0.945378 0 0 0.106324 0 1.000601 0 0 0.109685 0 1.000044 0 0 0.101166 0.103889 0 1.001138 0
74
+ H H26 1 0.27928455 0.33778004 0.32594898 1 0 0.087363 0 1.01256 0 0 0.091863 0 1.080459 0 0 0.095033 0 1.076935 0 0 0.111899 0.089524 0 1.082988 0
75
+ H H27 1 0.72014224 0.01261326 0.67466566 1 0 0.086807 0 1.012382 0 0 0.090961 0 1.080753 0 0 0.094105 0 1.077286 0 0 0.11181 0.088654 0 1.083238 0
76
+ H H28 1 0.27308888 0.93313586 0.01510396 1 0 0.079063 0 0.950995 0 0 0.092223 0 1.010393 0 0 0.095262 0 1.008225 0 0 0.099705 0.090039 0 1.011955 0
77
+ H H29 1 0.72696635 0.91757617 0.98489132 1 0 0.079662 0 0.952487 0 0 0.093078 0 1.011439 0 0 0.096036 0 1.009336 0 0 0.100313 0.09096 0 1.012942 0
78
+ C C30 1 0.18141456 0.40908201 0.77053182 1 0 0.13427 0 3.735778 0 0 0.101936 0 3.98833 0 0 0.109665 0 4.006524 0 0 0.047436 0.097039 0 3.975805 0
79
+ C C31 1 0.81915103 0.63882855 0.22945253 1 0 0.133815 0 3.735368 0 0 0.101171 0 3.988382 0 0 0.1089 0 4.006593 0 0 0.046764 0.09616 0 3.975972 0
80
+ C C32 1 0.18589295 0.48932017 0.87774182 1 0 -0.186422 0 3.73759 0 0 -0.202516 0 3.984563 0 0 -0.211659 0 4.0067 0 0 -0.090479 -0.196478 0 3.969462 0
81
+ C C33 1 0.81453250 0.61159512 0.12219277 1 0 -0.188188 0 3.737167 0 0 -0.204153 0 3.984396 0 0 -0.213334 0 4.006534 0 0 -0.090947 -0.198229 0 3.969512 0
82
+ C C34 1 0.24323227 0.63861923 0.91640562 1 0 0.134468 0 3.821316 0 0 0.1477 0 4.056103 0 0 0.153155 0 4.079537 0 0 0.004646 0.144434 0 4.039898 0
83
+ C C35 1 0.75727355 0.72205736 0.08336771 1 0 0.135039 0 3.821377 0 0 0.148328 0 4.055948 0 0 0.153821 0 4.079356 0 0 0.004325 0.144884 0 4.040003 0
84
+ C C36 1 0.29973528 0.69645657 0.84175261 1 0 -0.165282 0 3.704037 0 0 -0.181772 0 3.949126 0 0 -0.190622 0 3.971969 0 0 -0.084843 -0.176366 0 3.933883 0
85
+ C C37 1 0.70101345 0.85465511 0.15800052 1 0 -0.165163 0 3.704984 0 0 -0.181521 0 3.950012 0 0 -0.190395 0 3.972857 0 0 -0.083881 -0.175861 0 3.93464 0
86
+ C C38 1 0.29603033 0.60801193 0.73610203 1 0 0.141008 0 3.67235 0 0 0.108948 0 3.922736 0 0 0.116473 0 3.940304 0 0 0.053435 0.104268 0 3.910773 0
87
+ C C39 1 0.70493496 0.87212574 0.26369478 1 0 0.140878 0 3.672566 0 0 0.108657 0 3.923585 0 0 0.116174 0 3.941215 0 0 0.053192 0.103873 0 3.911667 0
88
+ C C40 1 0.23706541 0.72545940 0.02803689 1 0 -0.099282 0 3.722287 0 0 -0.120939 0 3.976786 0 0 -0.123397 0 3.996685 0 0 -0.080266 -0.119147 0 3.962955 0
89
+ C C41 1 0.76324770 0.69706055 0.97174078 1 0 -0.098708 0 3.721234 0 0 -0.120071 0 3.975743 0 0 -0.122519 0 3.995563 0 0 -0.080207 -0.118315 0 3.962105 0
90
+ C C42 1 0.18758824 0.02695251 0.36108788 1 0 0.159208 0 3.644715 0 0 0.125999 0 3.89835 0 0 0.133997 0 3.91522 0 0 0.058015 0.120862 0 3.887369 0
91
+ C C43 1 0.81210997 0.66652398 0.63880816 1 0 0.157658 0 3.646275 0 0 0.124482 0 3.898943 0 0 0.132476 0 3.915803 0 0 0.057052 0.119206 0 3.888057 0
92
+ C C44 1 0.19859140 0.92299761 0.26052461 1 0 -0.147079 0 3.649313 0 0 -0.165671 0 3.897275 0 0 -0.174068 0 3.918917 0 0 -0.076071 -0.160385 0 3.882823 0
93
+ C C45 1 0.80134237 0.66269479 0.73926434 1 0 -0.146099 0 3.647373 0 0 -0.1649 0 3.895662 0 0 -0.173319 0 3.917215 0 0 -0.075877 -0.159474 0 3.881177 0
94
+ C C46 1 0.23976481 0.96998617 0.17775117 1 0 0.122164 0 3.841498 0 0 0.136084 0 4.076197 0 0 0.141259 0 4.099882 0 0 0.001627 0.132986 0 4.059647 0
95
+ C C47 1 0.76028673 0.79223262 0.82226242 1 0 0.122969 0 3.841364 0 0 0.136243 0 4.077029 0 0 0.14143 0 4.100684 0 0 0.00175 0.13301 0 4.060772 0
96
+ C C48 1 0.26913346 0.12246863 0.20303611 1 0 -0.184052 0 3.741053 0 0 -0.197916 0 3.9813 0 0 -0.207431 0 4.003913 0 0 -0.09313 -0.191653 0 3.965835 0
97
+ C C49 1 0.73078452 0.91963770 0.79726586 1 0 -0.183208 0 3.741749 0 0 -0.19654 0 3.982241 0 0 -0.206094 0 4.004875 0 0 -0.091923 -0.190265 0 3.96694 0
98
+ C C50 1 0.25828031 0.21919025 0.30556664 1 0 0.125664 0 3.718615 0 0 0.097861 0 3.959875 0 0 0.105066 0 3.978595 0 0 0.040347 0.093421 0 3.94696 0
99
+ C C51 1 0.74134468 0.91425502 0.69483559 1 0 0.128137 0 3.715845 0 0 0.099941 0 3.957423 0 0 0.107137 0 3.976179 0 0 0.040469 0.095341 0 3.944715 0
100
+ C C52 1 0.25191408 0.87413803 0.06873995 1 0 -0.094466 0 3.742712 0 0 -0.116505 0 3.998862 0 0 -0.118922 0 4.018361 0 0 -0.080522 -0.114692 0 3.985215 0
101
+ C C53 1 0.74823728 0.80508624 0.93112816 1 0 -0.095016 0 3.745957 0 0 -0.117098 0 4.002173 0 0 -0.119431 0 4.021666 0 0 -0.080615 -0.115434 0 3.988763 0
102
+ S S54 1 0.18291975 0.61897609 0.45092123 1 0 1.585759 0 5.813025 0 0 1.463166 0 6.35342 0 0 1.518123 0 6.318452 0 0 0.561817 1.42483 0 6.376447 0
103
+ S S55 1 0.81668918 0.16820194 0.54925503 1 0 1.583986 0 5.814248 0 0 1.461574 0 6.354765 0 0 1.516623 0 6.319833 0 0 0.562404 1.423222 0 6.377763 0
104
+ N N56 1 0.23605071 0.46638469 0.70041358 1 0 -0.30801 0 3.248759 0 0 -0.227896 0 3.508658 0 0 -0.246956 0 3.525592 0 0 -0.314323 -0.215309 0 3.496963 0
105
+ N N57 1 0.76469090 0.76633871 0.29959792 1 0 -0.308479 0 3.247855 0 0 -0.228023 0 3.507718 0 0 -0.247091 0 3.524655 0 0 -0.313696 -0.215242 0 3.496273 0
106
+ N N58 1 0.21787223 0.17265788 0.38386986 1 0 -0.318998 0 3.247102 0 0 -0.238719 0 3.509515 0 0 -0.258489 0 3.526313 0 0 -0.316579 -0.225437 0 3.497945 0
107
+ N N59 1 0.78169445 0.78962575 0.61626139 1 0 -0.321967 0 3.247204 0 0 -0.240771 0 3.508836 0 0 -0.260518 0 3.525555 0 0 -0.316939 -0.227371 0 3.497649 0
108
+ O O60 1 0.10312041 0.49435743 0.47667811 1 0 -0.759445 0 2.007216 0 0 -0.695466 0 2.291139 0 0 -0.718461 0 2.270123 0 0 -0.365244 -0.678707 0 2.305147 0
109
+ O O61 1 0.89662635 0.01791646 0.52339306 1 0 -0.758663 0 2.008871 0 0 -0.695003 0 2.292945 0 0 -0.717994 0 2.271765 0 0 -0.365676 -0.678362 0 2.307265 0
110
+ O O62 1 0.03171998 0.70693545 0.42797126 1 0 -0.755423 0 2.089356 0 0 -0.692855 0 2.388894 0 0 -0.716714 0 2.367673 0 0 -0.36425 -0.675779 0 2.403563 0
111
+ O O63 1 0.96794474 0.27926774 0.57266386 1 0 -0.755512 0 2.089487 0 0 -0.692948 0 2.388716 0 0 -0.716845 0 2.367576 0 0 -0.364593 -0.675829 0 2.403103 0
112
+ O O64 1 0.28751982 0.55924686 0.35411750 1 0 -0.743913 0 1.906383 0 0 -0.688974 0 2.135784 0 0 -0.709451 0 2.11673 0 0 -0.381677 -0.674325 0 2.148391 0
113
+ O O65 1 0.71163353 0.20490722 0.64587082 1 0 -0.742191 0 1.907456 0 0 -0.687186 0 2.136767 0 0 -0.707581 0 2.117609 0 0 -0.380755 -0.672536 0 2.149297 0
114
+ O O66 1 0.30623046 0.71322079 0.54080735 1 0 -0.727872 0 1.917457 0 0 -0.668408 0 2.145271 0 0 -0.68925 0 2.128257 0 0 -0.366227 -0.653464 0 2.15665 0
115
+ O O67 1 0.69383868 0.17262702 0.45926452 1 0 -0.727941 0 1.918598 0 0 -0.66819 0 2.145855 0 0 -0.689214 0 2.128952 0 0 -0.366553 -0.653218 0 2.157213 0
116
+ O O68 1 0.36743146 0.15133888 0.58728100 1 0 -0.824646 0 1.903908 0 0 -0.768396 0 2.098876 0 0 -0.788818 0 2.071367 0 0 -0.556618 -0.753538 0 2.117906 0
117
+ O O69 1 0.63188232 0.56458514 0.41272492 1 0 -0.824565 0 1.905512 0 0 -0.768258 0 2.100163 0 0 -0.788666 0 2.072676 0 0 -0.555743 -0.753559 0 2.119315 0
118
+ O O70 1 0.49164692 0.40640330 0.53148049 1 0 -0.847867 0 1.945433 0 0 -0.79182 0 2.161697 0 0 -0.813263 0 2.128745 0 0 -0.58608 -0.776365 0 2.184672 0
119
+ O O71 1 0.50799379 0.87477253 0.46833253 1 0 -0.847827 0 1.94557 0 0 -0.79123 0 2.162401 0 0 -0.812618 0 2.129136 0 0 -0.586115 -0.775828 0 2.185839 0
qmof_database/relaxed_structures/qmof-9a9e64a.cif ADDED
@@ -0,0 +1,137 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_GdCu2H14C17Br2N2O7
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 7.32492109
5
+ _cell_length_b 7.56194928
6
+ _cell_length_c 21.17403388
7
+ _cell_angle_alpha 90.08683601
8
+ _cell_angle_beta 88.59627051
9
+ _cell_angle_gamma 66.06434291
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural GdCu2H14C17Br2N2O7
12
+ _chemical_formula_sum 'Gd2 Cu4 H28 C34 Br4 N4 O14'
13
+ _cell_volume 1071.57559090
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Gd Gd0 1 0.24609146 0.25066351 0.48698288 1 0 2.183072 0 1.754595 0 0 2.093695 0 2.096886 0 0 2.148833 0 2.044599 0 0 1.472233 2.051757 0 2.137473 0
49
+ Gd Gd1 1 0.75391168 0.74938330 0.51302279 1 0 2.183152 0 1.754925 0 0 2.093601 0 2.097509 0 0 2.14872 0 2.045255 0 0 1.472273 2.051773 0 2.137917 0
50
+ Cu Cu2 1 0.98350582 0.64776062 0.03549538 1 0 0.29992 0 2.129309 0 0 0.211932 0 2.633194 0 0 0.225177 0 2.570544 0 0 0.284639 0.205824 0 2.674346 0
51
+ Cu Cu3 1 0.01644265 0.35217055 0.96449322 1 0 0.300045 0 2.129687 0 0 0.21217 0 2.633467 0 0 0.225409 0 2.570833 0 0 0.284828 0.206067 0 2.674582 0
52
+ Cu Cu4 1 0.00305953 0.10901733 0.05067065 1 0 0.295375 0 2.084702 0 0 0.201257 0 2.588202 0 0 0.21447 0 2.527525 0 0 0.282901 0.195532 0 2.627597 0
53
+ Cu Cu5 1 0.99694576 0.89094771 0.94933113 1 0 0.295433 0 2.084142 0 0 0.201279 0 2.587632 0 0 0.214528 0 2.526963 0 0 0.28287 0.195543 0 2.627034 0
54
+ H H6 1 0.55226611 0.58618041 0.73144787 1 0 0.103422 0 0.931157 0 0 0.119027 0 0.98215 0 0 0.122105 0 0.979201 0 0 0.112942 0.116771 0 0.984492 0
55
+ H H7 1 0.44771862 0.41379411 0.26854885 1 0 0.103361 0 0.931176 0 0 0.118937 0 0.982219 0 0 0.122015 0 0.979273 0 0 0.112926 0.116669 0 0.984573 0
56
+ H H8 1 0.63140566 0.43956758 0.83941687 1 0 0.101416 0 0.963178 0 0 0.110066 0 1.026581 0 0 0.113167 0 1.026093 0 0 0.097235 0.107654 0 1.027212 0
57
+ H H9 1 0.36857683 0.56040259 0.16058039 1 0 0.101392 0 0.962958 0 0 0.110024 0 1.026397 0 0 0.113134 0 1.0259 0 0 0.097174 0.107616 0 1.027029 0
58
+ H H10 1 0.38976056 0.58371719 0.92839757 1 0 0.08971 0 0.954699 0 0 0.094836 0 1.024459 0 0 0.098698 0 1.020543 0 0 0.1004 0.091185 0 1.028634 0
59
+ H H11 1 0.61023294 0.41625600 0.07159954 1 0 0.089799 0 0.954658 0 0 0.094829 0 1.024509 0 0 0.098694 0 1.020588 0 0 0.100397 0.091178 0 1.028687 0
60
+ H H12 1 0.99924920 0.00569180 0.81385982 1 0 0.07721 0 0.931625 0 0 0.085376 0 0.999261 0 0 0.088493 0 0.996503 0 0 0.111426 0.083027 0 1.001291 0
61
+ H H13 1 0.00074692 0.99429780 0.18614134 1 0 0.077096 0 0.931694 0 0 0.08528 0 0.999329 0 0 0.088398 0 0.996575 0 0 0.111369 0.082933 0 1.00136 0
62
+ H H14 1 0.51459170 0.83588366 0.27495348 1 0 0.102443 0 0.924869 0 0 0.11878 0 0.973521 0 0 0.121626 0 0.971306 0 0 0.11231 0.116637 0 0.975363 0
63
+ H H15 1 0.48540927 0.16410727 0.72504572 1 0 0.102429 0 0.924892 0 0 0.11877 0 0.973554 0 0 0.121626 0 0.971326 0 0 0.112301 0.116615 0 0.975417 0
64
+ H H16 1 0.36501217 0.01428085 0.17591216 1 0 0.102729 0 0.94829 0 0 0.112165 0 1.009714 0 0 0.115697 0 1.008492 0 0 0.101238 0.109479 0 1.010874 0
65
+ H H17 1 0.63498351 0.98571275 0.82408518 1 0 0.102713 0 0.948412 0 0 0.112161 0 1.009803 0 0 0.115693 0 1.008582 0 0 0.101223 0.109469 0 1.010968 0
66
+ H H18 1 0.56522713 0.93104578 0.07536335 1 0 0.092039 0 0.946785 0 0 0.096823 0 1.01629 0 0 0.100578 0 1.012624 0 0 0.102218 0.093305 0 1.020079 0
67
+ H H19 1 0.43476416 0.06892295 0.92463288 1 0 0.091958 0 0.946846 0 0 0.096762 0 1.016314 0 0 0.10052 0 1.01264 0 0 0.102212 0.093239 0 1.020103 0
68
+ H H20 1 0.04502236 0.50708953 0.16167290 1 0 0.074263 0 0.970513 0 0 0.079188 0 1.045223 0 0 0.082483 0 1.042502 0 0 0.100142 0.076715 0 1.047202 0
69
+ H H21 1 0.95496544 0.49285842 0.83831933 1 0 0.074342 0 0.970436 0 0 0.079238 0 1.045192 0 0 0.082537 0 1.042458 0 0 0.100115 0.076757 0 1.047174 0
70
+ H H22 1 0.69485237 0.64226420 0.35639990 1 0 0.127876 0 0.956098 0 0 0.134649 0 1.018098 0 0 0.139041 0 1.016213 0 0 0.110792 0.131546 0 1.019541 0
71
+ H H23 1 0.30515394 0.35775905 0.64360220 1 0 0.128004 0 0.956093 0 0 0.134757 0 1.018159 0 0 0.139148 0 1.016277 0 0 0.110855 0.131657 0 1.019604 0
72
+ H H24 1 0.05958078 0.44002532 0.26694107 1 0 0.093673 0 0.938149 0 0 0.105721 0 0.99731 0 0 0.108946 0 0.994505 0 0 0.106213 0.103243 0 0.999609 0
73
+ H H25 1 0.94041964 0.55997022 0.73306092 1 0 0.093716 0 0.938164 0 0 0.105759 0 0.997329 0 0 0.108984 0 0.994527 0 0 0.10623 0.103279 0 0.999627 0
74
+ H H26 1 0.49032704 0.76038222 0.65313829 1 0 0.134311 0 0.961659 0 0 0.140813 0 1.025067 0 0 0.145301 0 1.023063 0 0 0.114194 0.137599 0 1.026689 0
75
+ H H27 1 0.50968555 0.23962973 0.34686670 1 0 0.134263 0 0.961689 0 0 0.140853 0 1.025004 0 0 0.14534 0 1.023001 0 0 0.114203 0.137635 0 1.026632 0
76
+ H H28 1 0.29016153 0.87671406 0.44091943 1 0 0.438046 0 0.863173 0 0 0.410417 0 0.92119 0 0 0.421414 0 0.904922 0 0 0.304988 0.402575 0 0.932799 0
77
+ H H29 1 0.70985825 0.12331883 0.55907534 1 0 0.438021 0 0.863238 0 0 0.410377 0 0.92126 0 0 0.421388 0 0.904975 0 0 0.305022 0.402526 0 0.932874 0
78
+ H H30 1 0.05348371 0.96509873 0.43581513 1 0 0.453413 0 0.835412 0 0 0.427167 0 0.889908 0 0 0.43732 0 0.875132 0 0 0.307779 0.419958 0 0.900398 0
79
+ H H31 1 0.94653491 0.03492429 0.56418306 1 0 0.453382 0 0.835484 0 0 0.427125 0 0.889996 0 0 0.437284 0 0.875209 0 0 0.307756 0.419912 0 0.900485 0
80
+ H H32 1 0.06729099 0.03130194 0.70186607 1 0 0.099206 0 0.922985 0 0 0.112739 0 0.977628 0 0 0.115685 0 0.975261 0 0 0.111825 0.110452 0 0.979641 0
81
+ H H33 1 0.93272051 0.96868390 0.29813968 1 0 0.099191 0 0.923108 0 0 0.11274 0 0.977714 0 0 0.115683 0 0.975353 0 0 0.111812 0.110455 0 0.979726 0
82
+ C C34 1 0.26770154 0.80955569 0.76364509 1 0 0.019329 0 3.828011 0 0 0.043199 0 4.062167 0 0 0.035889 0 4.089676 0 0 -0.010078 0.048026 0 4.043595 0
83
+ C C35 1 0.73229486 0.19042366 0.23635523 1 0 0.019058 0 3.828004 0 0 0.042938 0 4.062186 0 0 0.035628 0 4.089693 0 0 -0.010158 0.047771 0 4.043611 0
84
+ C C36 1 0.44895286 0.64704215 0.77152953 1 0 -0.052743 0 3.680597 0 0 -0.078189 0 3.923935 0 0 -0.073354 0 3.940648 0 0 -0.066708 -0.081457 0 3.912764 0
85
+ C C37 1 0.55103827 0.35292389 0.22846909 1 0 -0.052595 0 3.680193 0 0 -0.078018 0 3.923551 0 0 -0.073187 0 3.940272 0 0 -0.066718 -0.081279 0 3.912381 0
86
+ C C38 1 0.49380663 0.56547300 0.83076710 1 0 -0.112429 0 3.761905 0 0 -0.123946 0 4.014458 0 0 -0.131461 0 4.035805 0 0 -0.087507 -0.119488 0 4.001315 0
87
+ C C39 1 0.50618140 0.43450027 0.16923148 1 0 -0.112493 0 3.761175 0 0 -0.124022 0 4.013728 0 0 -0.131546 0 4.035077 0 0 -0.087507 -0.119564 0 4.000588 0
88
+ C C40 1 0.35874851 0.64453449 0.88122929 1 0 0.150309 0 3.624409 0 0 0.116448 0 3.874935 0 0 0.125826 0 3.888752 0 0 0.043891 0.109207 0 3.867947 0
89
+ C C41 1 0.64124742 0.35544903 0.11876910 1 0 0.150285 0 3.624161 0 0 0.11658 0 3.874604 0 0 0.125963 0 3.888421 0 0 0.044018 0.109332 0 3.867613 0
90
+ C C42 1 0.14041407 0.87849329 0.81701834 1 0 0.077409 0 3.642684 0 0 0.039187 0 3.893443 0 0 0.045444 0 3.910704 0 0 0.04485 0.03521 0 3.882112 0
91
+ C C43 1 0.85957835 0.12148905 0.18298340 1 0 0.07776 0 3.642521 0 0 0.039557 0 3.893265 0 0 0.045817 0 3.910526 0 0 0.044992 0.03557 0 3.88193 0
92
+ C C44 1 0.79521111 0.65594072 0.22643343 1 0 0.019222 0 3.844112 0 0 0.043936 0 4.076353 0 0 0.036974 0 4.103539 0 0 -0.0132 0.048516 0 4.057951 0
93
+ C C45 1 0.20478629 0.34404577 0.77356538 1 0 0.019219 0 3.844474 0 0 0.044152 0 4.076417 0 0 0.037202 0 4.103582 0 0 -0.013171 0.048728 0 4.058017 0
94
+ C C46 1 0.59876987 0.80069500 0.23009422 1 0 -0.054735 0 3.69248 0 0 -0.079784 0 3.936704 0 0 -0.075009 0 3.954376 0 0 -0.068028 -0.082673 0 3.924516 0
95
+ C C47 1 0.40123613 0.19930342 0.76990674 1 0 -0.054775 0 3.692609 0 0 -0.079921 0 3.936824 0 0 -0.075162 0 3.954497 0 0 -0.068065 -0.082805 0 3.924645 0
96
+ C C48 1 0.51536850 0.89986227 0.17564281 1 0 -0.117498 0 3.752736 0 0 -0.129573 0 4.007187 0 0 -0.137418 0 4.027999 0 0 -0.086661 -0.12476 0 3.993923 0
97
+ C C49 1 0.48462965 0.10012559 0.82435503 1 0 -0.117503 0 3.752692 0 0 -0.129558 0 4.007146 0 0 -0.137405 0 4.027959 0 0 -0.086583 -0.124746 0 3.993882 0
98
+ C C50 1 0.62636658 0.85481196 0.11875776 1 0 0.144684 0 3.629837 0 0 0.11105 0 3.883187 0 0 0.120765 0 3.89674 0 0 0.045475 0.103863 0 3.875954 0
99
+ C C51 1 0.37361835 0.14516858 0.88124126 1 0 0.144953 0 3.629761 0 0 0.111307 0 3.883164 0 0 0.121042 0 3.896723 0 0 0.045495 0.104109 0 3.875918 0
100
+ C C52 1 0.89419046 0.62054616 0.16737078 1 0 0.072498 0 3.66563 0 0 0.035357 0 3.912495 0 0 0.041306 0 3.929664 0 0 0.038993 0.031423 0 3.90149 0
101
+ C C53 1 0.10579469 0.37942087 0.83262364 1 0 0.072326 0 3.66559 0 0 0.035136 0 3.912435 0 0 0.041096 0 3.92961 0 0 0.038927 0.031203 0 3.901407 0
102
+ C C54 1 0.98481524 0.43275651 0.38702912 1 0 0.721087 0 3.86776 0 0 0.68075 0 4.158402 0 0 0.716823 0 4.148871 0 0 0.204 0.656243 0 4.163884 0
103
+ C C55 1 0.01519433 0.56729758 0.61297593 1 0 0.720936 0 3.867947 0 0 0.680816 0 4.158302 0 0 0.716892 0 4.148766 0 0 0.20396 0.656307 0 4.163798 0
104
+ C C56 1 0.84487159 0.54856123 0.33935102 1 0 -0.226468 0 3.655357 0 0 -0.244069 0 3.915591 0 0 -0.257662 0 3.934283 0 0 -0.094626 -0.235008 0 3.903014 0
105
+ C C57 1 0.15514337 0.45145431 0.66064540 1 0 -0.226541 0 3.655314 0 0 -0.244311 0 3.915631 0 0 -0.257908 0 3.934324 0 0 -0.094678 -0.23525 0 3.903061 0
106
+ C C58 1 0.90619636 0.54157023 0.27859419 1 0 -0.028543 0 3.747673 0 0 -0.054639 0 3.997558 0 0 -0.050159 0 4.017826 0 0 -0.068945 -0.057831 0 3.984272 0
107
+ C C59 1 0.09380101 0.45843227 0.72140493 1 0 -0.028534 0 3.747503 0 0 -0.054611 0 3.997341 0 0 -0.050136 0 4.01761 0 0 -0.068904 -0.057798 0 3.984057 0
108
+ C C60 1 0.33905239 0.87316884 0.65286179 1 0 -0.246895 0 3.644191 0 0 -0.261722 0 3.900854 0 0 -0.276679 0 3.918946 0 0 -0.094286 -0.251997 0 3.88901 0
109
+ C C61 1 0.66095761 0.12684595 0.34714273 1 0 -0.24666 0 3.644046 0 0 -0.261597 0 3.900703 0 0 -0.276551 0 3.918794 0 0 -0.094222 -0.251867 0 3.888851 0
110
+ C C62 1 0.29481425 0.99101448 0.59584279 1 0 0.722007 0 3.876343 0 0 0.679524 0 4.166507 0 0 0.715852 0 4.15682 0 0 0.215862 0.654764 0 4.172285 0
111
+ C C63 1 0.70520152 0.00900921 0.40416299 1 0 0.722101 0 3.876531 0 0 0.679668 0 4.166655 0 0 0.715996 0 4.156964 0 0 0.215819 0.654907 0 4.172437 0
112
+ C C64 1 0.45444523 0.55151198 0.46924357 1 0 0.571183 0 3.895449 0 0 0.527218 0 4.196196 0 0 0.557391 0 4.18645 0 0 0.225671 0.506684 0 4.202117 0
113
+ C C65 1 0.54556336 0.44853832 0.53076768 1 0 0.570654 0 3.89582 0 0 0.526958 0 4.196171 0 0 0.557074 0 4.186502 0 0 0.225673 0.506431 0 4.202085 0
114
+ C C66 1 0.21447705 0.91122311 0.70398652 1 0 -0.004602 0 3.708638 0 0 -0.032294 0 3.961354 0 0 -0.025898 0 3.980555 0 0 -0.057956 -0.036829 0 3.948869 0
115
+ C C67 1 0.78553006 0.08876955 0.29601495 1 0 -0.004696 0 3.708699 0 0 -0.032397 0 3.961473 0 0 -0.026 0 3.980671 0 0 -0.057951 -0.03694 0 3.948986 0
116
+ Br Br68 1 0.24327099 0.77656320 0.04249348 1 0 -0.409117 0 1.576461 0 0 -0.339274 0 2.004124 0 0 -0.359233 0 1.963176 0 0 -0.218477 -0.323869 0 2.032136 0
117
+ Br Br69 1 0.75668888 0.22345010 0.95750121 1 0 -0.409184 0 1.576453 0 0 -0.339361 0 2.004102 0 0 -0.35932 0 1.963157 0 0 -0.218509 -0.323968 0 2.032109 0
118
+ Br Br70 1 0.22934720 0.28930938 0.05499915 1 0 -0.425604 0 1.508547 0 0 -0.35655 0 1.920735 0 0 -0.377166 0 1.882461 0 0 -0.226968 -0.340545 0 1.946764 0
119
+ Br Br71 1 0.77064857 0.71062897 0.94498270 1 0 -0.425669 0 1.508472 0 0 -0.356625 0 1.920693 0 0 -0.377256 0 1.882435 0 0 -0.226946 -0.340562 0 1.946614 0
120
+ N N72 1 0.18368478 0.79908234 0.87469905 1 0 -0.258769 0 3.366169 0 0 -0.183707 0 3.659183 0 0 -0.196579 0 3.667661 0 0 -0.35851 -0.176527 0 3.654332 0
121
+ N N73 1 0.81630634 0.20089964 0.12529893 1 0 -0.258858 0 3.36616 0 0 -0.183889 0 3.659238 0 0 -0.196767 0 3.667717 0 0 -0.358535 -0.176678 0 3.654358 0
122
+ N N74 1 0.81382571 0.71605092 0.11461674 1 0 -0.259327 0 3.376834 0 0 -0.18578 0 3.667674 0 0 -0.198215 0 3.675294 0 0 -0.361103 -0.178932 0 3.663617 0
123
+ N N75 1 0.18615904 0.28390757 0.88537968 1 0 -0.259414 0 3.376897 0 0 -0.1859 0 3.667791 0 0 -0.198369 0 3.675445 0 0 -0.361173 -0.179017 0 3.663677 0
124
+ O O76 1 0.50532568 0.68678809 0.45184656 1 0 -0.665817 0 2.133419 0 0 -0.61693 0 2.366486 0 0 -0.641831 0 2.356776 0 0 -0.350085 -0.599303 0 2.372809 0
125
+ O O77 1 0.49470215 0.31324903 0.54816130 1 0 -0.665636 0 2.133323 0 0 -0.616839 0 2.366239 0 0 -0.641731 0 2.356557 0 0 -0.350042 -0.599195 0 2.372555 0
126
+ O O78 1 0.44156045 0.96326884 0.55626576 1 0 -0.796557 0 2.134081 0 0 -0.749862 0 2.389925 0 0 -0.778241 0 2.379813 0 0 -0.434701 -0.729408 0 2.396252 0
127
+ O O79 1 0.55845233 0.03676504 0.44374041 1 0 -0.796631 0 2.134033 0 0 -0.74987 0 2.389723 0 0 -0.778254 0 2.379615 0 0 -0.434593 -0.729407 0 2.396047 0
128
+ O O80 1 0.92849911 0.46645278 0.44674796 1 0 -0.833967 0 2.090511 0 0 -0.78855 0 2.340488 0 0 -0.817722 0 2.331546 0 0 -0.461274 -0.76733 0 2.34581 0
129
+ O O81 1 0.07151140 0.53360515 0.55325137 1 0 -0.833937 0 2.090306 0 0 -0.788651 0 2.340316 0 0 -0.817821 0 2.331365 0 0 -0.461292 -0.767424 0 2.345634 0
130
+ O O82 1 0.15627925 0.30554861 0.37308134 1 0 -0.649838 0 1.941516 0 0 -0.609946 0 2.165435 0 0 -0.634346 0 2.155328 0 0 -0.35117 -0.592907 0 2.172014 0
131
+ O O83 1 0.84374658 0.69452177 0.62692477 1 0 -0.649796 0 1.941601 0 0 -0.609944 0 2.165431 0 0 -0.63434 0 2.155313 0 0 -0.351158 -0.592928 0 2.172033 0
132
+ O O84 1 0.12375167 0.12329900 0.58425911 1 0 -0.68598 0 1.977899 0 0 -0.635597 0 2.199831 0 0 -0.660806 0 2.189838 0 0 -0.339812 -0.61798 0 2.206412 0
133
+ O O85 1 0.87625237 0.87672018 0.41574637 1 0 -0.68601 0 1.978044 0 0 -0.635688 0 2.200007 0 0 -0.660889 0 2.190011 0 0 -0.339888 -0.618088 0 2.206594 0
134
+ O O86 1 0.33608312 0.49752993 0.44133362 1 0 -0.616751 0 2.044953 0 0 -0.581655 0 2.283643 0 0 -0.60428 0 2.274808 0 0 -0.349558 -0.565692 0 2.289411 0
135
+ O O87 1 0.66390100 0.50253958 0.55868383 1 0 -0.616533 0 2.045165 0 0 -0.58145 0 2.283677 0 0 -0.60406 0 2.274881 0 0 -0.349407 -0.565505 0 2.289438 0
136
+ O O88 1 0.16622827 0.99479605 0.44962638 1 0 -0.920174 0 1.857118 0 0 -0.879268 0 2.03529 0 0 -0.899251 0 2.00417 0 0 -0.652741 -0.864742 0 2.057212 0
137
+ O O89 1 0.83379171 0.00523931 0.55036363 1 0 -0.920161 0 1.857324 0 0 -0.879109 0 2.035429 0 0 -0.899103 0 2.004265 0 0 -0.652777 -0.864581 0 2.057384 0
qmof_database/relaxed_structures/qmof-9bd8c04.cif ADDED
@@ -0,0 +1,143 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_YbH12C20S2N4O9
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 9.65800790
5
+ _cell_length_b 10.44943137
6
+ _cell_length_c 12.09927009
7
+ _cell_angle_alpha 96.75363116
8
+ _cell_angle_beta 91.82977121
9
+ _cell_angle_gamma 115.67641447
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural YbH12C20S2N4O9
12
+ _chemical_formula_sum 'Yb2 H24 C40 S4 N8 O18'
13
+ _cell_volume 1088.16024588
14
+ _cell_formula_units_Z 2
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_spin_density
43
+ _atom_site_pbe_cm5_charge
44
+ _atom_site_pbe_ddec_charge
45
+ _atom_site_pbe_ddec_spin_density
46
+ _atom_site_pbe_ddec_sum_bond_order
47
+ _atom_site_pbe_magmom
48
+ Yb Yb0 1 0.45150950 0.74912527 0.60593243 1 0 2.228351 0 1.646878 0 0 2.059391 0 2.142257 0 0 2.203597 0 1.920791 0 0 1.618705 2.023528 0 2.171052 0
49
+ Yb Yb1 1 0.54849123 0.25086872 0.39406403 1 0 2.228298 0 1.646967 0 0 2.059315 0 2.14238 0 0 2.203551 0 1.920883 0 0 1.618705 2.0235 0 2.171067 0
50
+ H H2 1 0.23139202 0.15858639 0.08303021 1 0 0.3161 0 0.925505 0 0 0.298909 0 0.982873 0 0 0.307567 0 0.975406 0 0 0.316753 0.292733 0 0.988061 0
51
+ H H3 1 0.76861041 0.84141779 0.91696947 1 0 0.316081 0 0.925572 0 0 0.298896 0 0.982933 0 0 0.307555 0 0.975465 0 0 0.316739 0.292717 0 0.98812 0
52
+ H H4 1 0.68512880 0.09724732 0.72542997 1 0 0.079744 0 0.967403 0 0 0.084038 0 1.038356 0 0 0.087178 0 1.035174 0 0 0.117348 0.08169 0 1.041081 0
53
+ H H5 1 0.31487992 0.90275672 0.27457393 1 0 0.079846 0 0.967398 0 0 0.084064 0 1.038412 0 0 0.087219 0 1.035187 0 0 0.117387 0.081716 0 1.041133 0
54
+ H H6 1 0.67929333 0.29947783 0.85394120 1 0 0.110254 0 0.935651 0 0 0.125267 0 0.985122 0 0 0.128054 0 0.984673 0 0 0.11462 0.122637 0 0.986797 0
55
+ H H7 1 0.32069963 0.70051504 0.14605525 1 0 0.110248 0 0.935581 0 0 0.12522 0 0.985125 0 0 0.128012 0 0.984662 0 0 0.11456 0.122589 0 0.986801 0
56
+ H H8 1 0.46337052 0.24822326 0.97725437 1 0 0.11153 0 0.909127 0 0 0.128484 0 0.955817 0 0 0.131653 0 0.953847 0 0 0.120457 0.126226 0 0.957206 0
57
+ H H9 1 0.53663570 0.75178063 0.02273862 1 0 0.111589 0 0.909023 0 0 0.128482 0 0.955787 0 0 0.131648 0 0.953822 0 0 0.120478 0.126226 0 0.957178 0
58
+ H H10 1 0.92595970 0.54430623 0.93881551 1 0 0.108867 0 0.931751 0 0 0.120489 0 0.989652 0 0 0.123446 0 0.987333 0 0 0.113731 0.118367 0 0.991482 0
59
+ H H11 1 0.07404075 0.45570498 0.06118237 1 0 0.108855 0 0.9318 0 0 0.120498 0 0.989688 0 0 0.123455 0 0.987371 0 0 0.113731 0.118384 0 0.991509 0
60
+ H H12 1 0.94566527 0.36858506 0.78359990 1 0 0.114348 0 0.951321 0 0 0.122028 0 1.01427 0 0 0.125479 0 1.013082 0 0 0.108561 0.119254 0 1.016003 0
61
+ H H13 1 0.05434070 0.63142369 0.21641145 1 0 0.114364 0 0.951491 0 0 0.12202 0 1.014462 0 0 0.125468 0 1.013278 0 0 0.108603 0.119246 0 1.016187 0
62
+ H H14 1 0.15577568 0.46007773 0.65875940 1 0 0.097769 0 0.937675 0 0 0.106361 0 0.997092 0 0 0.10955 0 0.99375 0 0 0.124864 0.103954 0 0.999789 0
63
+ H H15 1 0.84422726 0.53992257 0.34124704 1 0 0.097793 0 0.937683 0 0 0.106395 0 0.997082 0 0 0.109584 0 0.993743 0 0 0.124834 0.103986 0 0.999777 0
64
+ H H16 1 0.83934424 0.76961797 0.19910956 1 0 0.111817 0 0.938035 0 0 0.121042 0 0.99624 0 0 0.125144 0 0.993808 0 0 0.112657 0.117961 0 0.998353 0
65
+ H H17 1 0.16066645 0.23038839 0.80089013 1 0 0.111739 0 0.938083 0 0 0.12105 0 0.996191 0 0 0.125151 0 0.993767 0 0 0.11268 0.117971 0 0.998306 0
66
+ H H18 1 0.70215672 0.80448962 0.36249873 1 0 0.131704 0 0.969113 0 0 0.139706 0 1.028066 0 0 0.14458 0 1.023652 0 0 0.113491 0.136514 0 1.0308 0
67
+ H H19 1 0.29785166 0.19550475 0.63750448 1 0 0.131705 0 0.969081 0 0 0.139724 0 1.028013 0 0 0.144581 0 1.023618 0 0 0.113536 0.136535 0 1.030741 0
68
+ H H20 1 0.02855976 0.25196792 0.42199773 1 0 0.124936 0 0.946315 0 0 0.134372 0 1.004969 0 0 0.138408 0 1.001895 0 0 0.116654 0.131504 0 1.006971 0
69
+ H H21 1 0.97143267 0.74803459 0.57800443 1 0 0.124943 0 0.946428 0 0 0.134392 0 1.005064 0 0 0.138423 0 1.001988 0 0 0.116657 0.131523 0 1.007066 0
70
+ H H22 1 0.18146428 0.66500305 0.44749596 1 0 0.435013 0 0.862175 0 0 0.40591 0 0.922325 0 0 0.416463 0 0.907085 0 0 0.301303 0.398398 0 0.933456 0
71
+ H H23 1 0.81852326 0.33499135 0.55250295 1 0 0.435085 0 0.862083 0 0 0.406002 0 0.922202 0 0 0.416557 0 0.906959 0 0 0.301342 0.39849 0 0.933334 0
72
+ H H24 1 0.22778880 0.53472364 0.42935191 1 0 0.462209 0 0.825269 0 0 0.433258 0 0.883819 0 0 0.443608 0 0.868872 0 0 0.308928 0.426095 0 0.894321 0
73
+ H H25 1 0.77220612 0.46527099 0.57064786 1 0 0.462277 0 0.825192 0 0 0.433329 0 0.883734 0 0 0.44368 0 0.868786 0 0 0.308931 0.426164 0 0.894239 0
74
+ C C26 1 0.59099426 0.07766156 0.77822505 1 0 0.163173 0 3.67714 0 0 0.128931 0 3.942286 0 0 0.137204 0 3.959752 0 0 0.05519 0.122919 0 3.933954 0
75
+ C C27 1 0.40900479 0.92233941 0.22177968 1 0 0.163001 0 3.677364 0 0 0.128856 0 3.942438 0 0 0.137135 0 3.959912 0 0 0.055149 0.122841 0 3.934105 0
76
+ C C28 1 0.58808864 0.19104455 0.85140160 1 0 -0.106037 0 3.720492 0 0 -0.119007 0 3.975824 0 0 -0.124039 0 3.994624 0 0 -0.076402 -0.115527 0 3.963787 0
77
+ C C29 1 0.41190566 0.80895516 0.14860229 1 0 -0.10599 0 3.720323 0 0 -0.118949 0 3.975612 0 0 -0.123984 0 3.994405 0 0 -0.07634 -0.115467 0 3.963575 0
78
+ C C30 1 0.46872939 0.16265325 0.91908980 1 0 -0.033784 0 3.68239 0 0 -0.063494 0 3.937032 0 0 -0.060832 0 3.952888 0 0 -0.061619 -0.064989 0 3.925692 0
79
+ C C31 1 0.53127041 0.83735197 0.08090984 1 0 -0.033856 0 3.682093 0 0 -0.063481 0 3.936763 0 0 -0.060823 0 3.952626 0 0 -0.061635 -0.064981 0 3.925431 0
80
+ C C32 1 0.35472229 0.02013666 0.91332277 1 0 -0.030334 0 3.803847 0 0 -0.017248 0 4.044487 0 0 -0.019867 0 4.067504 0 0 0.000812 -0.015128 0 4.028425 0
81
+ C C33 1 0.64528187 0.97987334 0.08667934 1 0 -0.030271 0 3.80393 0 0 -0.01727 0 4.044622 0 0 -0.019889 0 4.067641 0 0 0.000776 -0.015153 0 4.028566 0
82
+ C C34 1 0.23189167 0.97350051 0.98320943 1 0 0.110698 0 3.809026 0 0 0.088655 0 4.06919 0 0 0.091201 0 4.092488 0 0 0.094766 0.087075 0 4.053156 0
83
+ C C35 1 0.76810592 0.02649784 0.01678779 1 0 0.110606 0 3.80899 0 0 0.088612 0 4.069154 0 0 0.091159 0 4.092448 0 0 0.094753 0.087021 0 4.053121 0
84
+ C C36 1 0.12892849 0.82908775 0.98355398 1 0 0.099229 0 3.8486 0 0 0.090688 0 4.11616 0 0 0.092228 0 4.139848 0 0 0.087906 0.089477 0 4.100704 0
85
+ C C37 1 0.87106880 0.17091621 0.01644986 1 0 0.099222 0 3.848754 0 0 0.090715 0 4.116203 0 0 0.092253 0 4.139888 0 0 0.087957 0.089506 0 4.100751 0
86
+ C C38 1 0.13029449 0.72063852 0.89973928 1 0 -0.024556 0 3.763545 0 0 -0.013697 0 4.000378 0 0 -0.017025 0 4.023694 0 0 0.002333 -0.011226 0 3.98416 0
87
+ C C39 1 0.86970964 0.27936727 0.10025786 1 0 -0.024493 0 3.76359 0 0 -0.013576 0 4.000328 0 0 -0.016903 0 4.023642 0 0 0.002312 -0.011109 0 3.984112 0
88
+ C C40 1 0.01868379 0.57649187 0.88404609 1 0 -0.013523 0 3.678492 0 0 -0.044025 0 3.935088 0 0 -0.039792 0 3.950248 0 0 -0.057987 -0.046653 0 3.924444 0
89
+ C C41 1 0.98131753 0.42351881 0.11595431 1 0 -0.013662 0 3.678313 0 0 -0.044214 0 3.934947 0 0 -0.039982 0 3.950106 0 0 -0.058048 -0.046852 0 3.924306 0
90
+ C C42 1 0.02764564 0.48156613 0.79808441 1 0 -0.115337 0 3.711764 0 0 -0.130476 0 3.971214 0 0 -0.136721 0 3.989388 0 0 -0.081036 -0.126064 0 3.95866 0
91
+ C C43 1 0.97235644 0.51844577 0.20192185 1 0 -0.115256 0 3.711666 0 0 -0.130385 0 3.971129 0 0 -0.136631 0 3.989304 0 0 -0.081007 -0.125973 0 3.958573 0
92
+ C C44 1 0.14634505 0.53204310 0.72758550 1 0 0.172236 0 3.673956 0 0 0.141517 0 3.928138 0 0 0.150357 0 3.946958 0 0 0.059271 0.135861 0 3.918302 0
93
+ C C45 1 0.85365936 0.46795846 0.27241674 1 0 0.1723 0 3.673834 0 0 0.141585 0 3.928011 0 0 0.150426 0 3.94683 0 0 0.059325 0.135928 0 3.918171 0
94
+ C C46 1 0.24761456 0.76352049 0.82475539 1 0 0.140904 0 3.75017 0 0 0.132471 0 3.998241 0 0 0.136566 0 4.024942 0 0 0.116635 0.129249 0 3.983767 0
95
+ C C47 1 0.75238985 0.23648354 0.17524345 1 0 0.140933 0 3.750079 0 0 0.132478 0 3.998122 0 0 0.136574 0 4.024826 0 0 0.116658 0.129255 0 3.983644 0
96
+ C C48 1 0.36452409 0.91172399 0.83526508 1 0 0.139628 0 3.750894 0 0 0.131668 0 3.99904 0 0 0.135361 0 4.024233 0 0 0.118625 0.128789 0 3.985061 0
97
+ C C49 1 0.63547355 0.08827418 0.16473634 1 0 0.139498 0 3.751271 0 0 0.1316 0 3.999368 0 0 0.135291 0 4.024566 0 0 0.118605 0.128723 0 3.985385 0
98
+ C C50 1 0.07794587 0.95192100 0.11833886 1 0 0.323369 0 3.728366 0 0 0.292984 0 4.009457 0 0 0.304754 0 4.024371 0 0 0.217807 0.284893 0 3.999255 0
99
+ C C51 1 0.92205655 0.04808759 0.88166159 1 0 0.323466 0 3.728268 0 0 0.293072 0 4.009401 0 0 0.304846 0 4.024305 0 0 0.217824 0.284971 0 3.999206 0
100
+ C C52 1 0.00918356 0.98896116 0.21566999 1 0 0.022931 0 3.717016 0 0 0.02565 0 3.961081 0 0 0.029135 0 3.980359 0 0 0.010206 0.02287 0 3.948302 0
101
+ C C53 1 0.99081964 0.01104233 0.78433137 1 0 0.022793 0 3.717043 0 0 0.025543 0 3.961109 0 0 0.029029 0 3.980386 0 0 0.0102 0.022766 0 3.948336 0
102
+ C C54 1 0.87905073 0.87550946 0.24824434 1 0 -0.066799 0 3.669987 0 0 -0.089137 0 3.927404 0 0 -0.092601 0 3.945163 0 0 -0.072603 -0.086825 0 3.916051 0
103
+ C C55 1 0.12094745 0.12449452 0.75175448 1 0 -0.066746 0 3.670008 0 0 -0.08917 0 3.927428 0 0 -0.092638 0 3.945182 0 0 -0.072645 -0.086858 0 3.916076 0
104
+ C C56 1 0.80195867 0.89470856 0.33897250 1 0 -0.035529 0 3.683829 0 0 -0.065438 0 3.935999 0 0 -0.062159 0 3.951419 0 0 -0.074066 -0.06768 0 3.925127 0
105
+ C C57 1 0.19804624 0.10528966 0.66102896 1 0 -0.035543 0 3.68361 0 0 -0.065435 0 3.935802 0 0 -0.062143 0 3.951226 0 0 -0.07413 -0.067678 0 3.924928 0
106
+ C C58 1 0.85575062 0.03166337 0.40030414 1 0 -0.11562 0 3.726098 0 0 -0.089408 0 3.979628 0 0 -0.097167 0 3.999991 0 0 -0.014611 -0.0842 0 3.964945 0
107
+ C C59 1 0.14424610 0.96833304 0.59969395 1 0 -0.115621 0 3.725958 0 0 -0.089444 0 3.979519 0 0 -0.097206 0 3.999875 0 0 -0.014616 -0.084236 0 3.964838 0
108
+ C C60 1 0.98535924 0.14634408 0.37230063 1 0 -0.058117 0 3.742119 0 0 -0.100291 0 3.998154 0 0 -0.097471 0 4.016818 0 0 -0.077988 -0.100789 0 3.984511 0
109
+ C C61 1 0.01463920 0.85365814 0.62769989 1 0 -0.058138 0 3.742421 0 0 -0.100319 0 3.998469 0 0 -0.097494 0 4.017133 0 0 -0.077975 -0.100815 0 3.984826 0
110
+ C C62 1 0.06239049 0.12642888 0.28117651 1 0 -0.139591 0 3.636901 0 0 -0.120701 0 3.892764 0 0 -0.127654 0 3.911975 0 0 -0.011415 -0.116279 0 3.879435 0
111
+ C C63 1 0.93760611 0.87356927 0.71882490 1 0 -0.139504 0 3.636901 0 0 -0.120628 0 3.892795 0 0 -0.127587 0 3.912012 0 0 -0.011422 -0.116211 0 3.879472 0
112
+ C C64 1 0.54299246 0.54452479 0.45509510 1 0 0.576428 0 3.93948 0 0 0.527645 0 4.243838 0 0 0.558122 0 4.24314 0 0 0.20705 0.506514 0 4.250683 0
113
+ C C65 1 0.45699729 0.45546348 0.54489973 1 0 0.576104 0 3.940233 0 0 0.527331 0 4.244573 0 0 0.557816 0 4.24387 0 0 0.206847 0.506184 0 4.251444 0
114
+ S S66 1 0.23255930 0.28342321 0.26104403 1 0 1.354255 0 5.582287 0 0 1.252998 0 6.104888 0 0 1.303063 0 6.082213 0 0 0.53662 1.218857 0 6.121394 0
115
+ S S67 1 0.76744206 0.71657373 0.73896161 1 0 1.354481 0 5.582326 0 0 1.253182 0 6.10494 0 0 1.303251 0 6.08226 0 0 0.536686 1.219038 0 6.121447 0
116
+ S S68 1 0.75302816 0.06876310 0.50857437 1 0 1.394287 0 5.531219 0 0 1.295859 0 6.041461 0 0 1.347304 0 6.018758 0 0 0.553851 1.261614 0 6.058743 0
117
+ S S69 1 0.24696536 0.93122680 0.49141794 1 0 1.394551 0 5.530705 0 0 1.296131 0 6.040934 0 0 1.347569 0 6.018228 0 0 0.553951 1.261885 0 6.058218 0
118
+ N N70 1 0.48196183 0.94245139 0.76874752 1 0 -0.417785 0 3.23191 0 0 -0.36786 0 3.503084 0 0 -0.392173 0 3.523029 0 0 -0.369136 -0.358727 0 3.492278 0
119
+ N N71 1 0.51803987 0.05754471 0.23124892 1 0 -0.417667 0 3.232289 0 0 -0.367773 0 3.503396 0 0 -0.392091 0 3.523346 0 0 -0.369127 -0.358644 0 3.492579 0
120
+ N N72 1 0.25369015 0.66867912 0.73990356 1 0 -0.458402 0 3.237519 0 0 -0.404642 0 3.507182 0 0 -0.43341 0 3.52746 0 0 -0.395444 -0.393763 0 3.495688 0
121
+ N N73 1 0.74631201 0.33132436 0.26009779 1 0 -0.458425 0 3.237326 0 0 -0.404664 0 3.506999 0 0 -0.433436 0 3.527278 0 0 -0.395475 -0.393794 0 3.495496 0
122
+ N N74 1 0.03548763 0.81672008 0.06853921 1 0 -0.41728 0 2.924758 0 0 -0.396425 0 3.202728 0 0 -0.408887 0 3.216602 0 0 -0.32882 -0.387692 0 3.193462 0
123
+ N N75 1 0.96451234 0.18328512 0.93146546 1 0 -0.417269 0 2.924803 0 0 -0.396439 0 3.202787 0 0 -0.408898 0 3.216654 0 0 -0.328819 -0.387705 0 3.193528 0
124
+ N N76 1 0.19508111 0.04896863 0.06719639 1 0 -0.359336 0 3.390529 0 0 -0.301764 0 3.622777 0 0 -0.318322 0 3.636624 0 0 -0.376577 -0.289496 0 3.612316 0
125
+ N N77 1 0.80492101 0.95103256 0.93280416 1 0 -0.359344 0 3.390468 0 0 -0.301844 0 3.622813 0 0 -0.3184 0 3.636642 0 0 -0.376627 -0.289548 0 3.612333 0
126
+ O O78 1 0.35983348 0.24190945 0.27639122 1 0 -0.799877 0 2.140854 0 0 -0.74729 0 2.432931 0 0 -0.785688 0 2.415492 0 0 -0.44117 -0.729712 0 2.441549 0
127
+ O O79 1 0.64016456 0.75808329 0.72360442 1 0 -0.799992 0 2.140818 0 0 -0.747452 0 2.433019 0 0 -0.785846 0 2.415577 0 0 -0.441251 -0.729863 0 2.441651 0
128
+ O O80 1 0.24190072 0.39803216 0.34641235 1 0 -0.657194 0 2.030965 0 0 -0.595779 0 2.269041 0 0 -0.618008 0 2.255038 0 0 -0.313408 -0.579673 0 2.277986 0
129
+ O O81 1 0.75812366 0.60196742 0.65359505 1 0 -0.657313 0 2.030905 0 0 -0.595907 0 2.269003 0 0 -0.618138 0 2.254997 0 0 -0.313382 -0.579787 0 2.277937 0
130
+ O O82 1 0.21904776 0.31096087 0.14630082 1 0 -0.632896 0 1.935542 0 0 -0.588603 0 2.171694 0 0 -0.60834 0 2.15728 0 0 -0.329584 -0.574295 0 2.180976 0
131
+ O O83 1 0.78094709 0.68903531 0.85370647 1 0 -0.632982 0 1.935572 0 0 -0.588601 0 2.171665 0 0 -0.608339 0 2.157249 0 0 -0.329603 -0.574291 0 2.180946 0
132
+ O O84 1 0.63547075 0.09808557 0.44960376 1 0 -0.802604 0 2.145983 0 0 -0.743984 0 2.430304 0 0 -0.782609 0 2.413662 0 0 -0.431813 -0.72629 0 2.43864 0
133
+ O O85 1 0.36452764 0.90190633 0.55038268 1 0 -0.802798 0 2.145921 0 0 -0.744188 0 2.430225 0 0 -0.782799 0 2.413571 0 0 -0.431941 -0.726486 0 2.438573 0
134
+ O O86 1 0.68011405 0.94049151 0.56315308 1 0 -0.732556 0 2.084784 0 0 -0.677711 0 2.36397 0 0 -0.712364 0 2.347161 0 0 -0.383682 -0.662048 0 2.372675 0
135
+ O O87 1 0.31987257 0.05951220 0.43684485 1 0 -0.732531 0 2.084406 0 0 -0.677695 0 2.363563 0 0 -0.712368 0 2.346793 0 0 -0.383595 -0.662038 0 2.372262 0
136
+ O O88 1 0.86296915 0.19513573 0.58436237 1 0 -0.654861 0 1.920509 0 0 -0.599591 0 2.151994 0 0 -0.620509 0 2.137185 0 0 -0.321794 -0.584467 0 2.161161 0
137
+ O O89 1 0.13702489 0.80486191 0.41563149 1 0 -0.654997 0 1.920775 0 0 -0.59967 0 2.15222 0 0 -0.620579 0 2.137408 0 0 -0.321793 -0.584548 0 2.161391 0
138
+ O O90 1 0.54641195 0.66762327 0.45880873 1 0 -0.670367 0 2.097133 0 0 -0.619742 0 2.344463 0 0 -0.655833 0 2.330812 0 0 -0.395093 -0.603548 0 2.351202 0
139
+ O O91 1 0.45358476 0.33236207 0.54118701 1 0 -0.670348 0 2.09712 0 0 -0.619726 0 2.344424 0 0 -0.655823 0 2.330775 0 0 -0.395081 -0.603533 0 2.351168 0
140
+ O O92 1 0.60314740 0.48832317 0.38600875 1 0 -0.652034 0 2.079238 0 0 -0.605161 0 2.325262 0 0 -0.639468 0 2.313373 0 0 -0.379954 -0.588877 0 2.331109 0
141
+ O O93 1 0.39684981 0.51165939 0.61397866 1 0 -0.651772 0 2.079797 0 0 -0.604906 0 2.325822 0 0 -0.639203 0 2.313933 0 0 -0.379732 -0.588615 0 2.331689 0
142
+ O O94 1 0.22877324 0.61237764 0.48486814 1 0 -0.935239 0 1.878999 0 0 -0.886721 0 2.067626 0 0 -0.918975 0 2.030593 0 0 -0.654931 -0.87292 0 2.088664 0
143
+ O O95 1 0.77122473 0.38762160 0.51512823 1 0 -0.935381 0 1.878871 0 0 -0.88688 0 2.067503 0 0 -0.91914 0 2.030466 0 0 -0.65499 -0.873088 0 2.088539 0
qmof_database/relaxed_structures/qmof-9ca0bbc.cif ADDED
@@ -0,0 +1,188 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_ZnH12C14(NO)4
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 8.05794602
5
+ _cell_length_b 11.60168310
6
+ _cell_length_c 16.62200000
7
+ _cell_angle_alpha 90.00000000
8
+ _cell_angle_beta 90.00000000
9
+ _cell_angle_gamma 100.11726370
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural ZnH12C14(NO)4
12
+ _chemical_formula_sum 'Zn4 H48 C56 N16 O16'
13
+ _cell_volume 1529.75691060
14
+ _cell_formula_units_Z 4
15
+ loop_
16
+ _symmetry_equiv_pos_site_id
17
+ _symmetry_equiv_pos_as_xyz
18
+ 1 'x, y, z'
19
+ loop_
20
+ _atom_site_type_symbol
21
+ _atom_site_label
22
+ _atom_site_symmetry_multiplicity
23
+ _atom_site_fract_x
24
+ _atom_site_fract_y
25
+ _atom_site_fract_z
26
+ _atom_site_occupancy
27
+ _atom_site_hle17_bader_spin_density
28
+ _atom_site_hle17_ddec_charge
29
+ _atom_site_hle17_ddec_spin_density
30
+ _atom_site_hle17_ddec_sum_bond_order
31
+ _atom_site_hle17_magmom
32
+ _atom_site_hse06_10hf_bader_spin_density
33
+ _atom_site_hse06_10hf_ddec_charge
34
+ _atom_site_hse06_10hf_ddec_spin_density
35
+ _atom_site_hse06_10hf_ddec_sum_bond_order
36
+ _atom_site_hse06_10hf_magmom
37
+ _atom_site_hse06_bader_spin_density
38
+ _atom_site_hse06_ddec_charge
39
+ _atom_site_hse06_ddec_spin_density
40
+ _atom_site_hse06_ddec_sum_bond_order
41
+ _atom_site_hse06_magmom
42
+ _atom_site_pbe_bader_charge
43
+ _atom_site_pbe_bader_spin_density
44
+ _atom_site_pbe_cm5_charge
45
+ _atom_site_pbe_ddec_charge
46
+ _atom_site_pbe_ddec_spin_density
47
+ _atom_site_pbe_ddec_sum_bond_order
48
+ _atom_site_pbe_magmom
49
+ Zn Zn0 1 0.35314067 0.92050888 0.29955240 1 0 0.9669 0 1.908832 0 0 0.770218 0 2.39622 0 0 0.817003 0 2.342568 0 1.255896 0 0.70362 0.737669 0 2.43306 0
50
+ Zn Zn1 1 0.35314454 0.42050715 0.20044760 1 0 0.966887 0 1.908839 0 0 0.770213 0 2.396216 0 0 0.816998 0 2.342562 0 1.255895 0 0.703618 0.737661 0 2.433054 0
51
+ Zn Zn2 1 0.64685661 0.07949284 0.70044940 1 0 0.966853 0 1.908898 0 0 0.770147 0 2.396314 0 0 0.816938 0 2.342655 0 1.255901 0 0.703572 0.737594 0 2.433156 0
52
+ Zn Zn3 1 0.64685682 0.57949107 0.79955300 1 0 0.966916 0 1.908774 0 0 0.770241 0 2.396145 0 0 0.817026 0 2.342492 0 1.255899 0 0.703633 0.737692 0 2.432985 0
53
+ H H4 1 0.31011669 0.63848358 0.29202503 1 0 0.104 0 0.961694 0 0 0.111457 0 1.029414 0 0 0.114039 0 1.026735 0 0.138686 0 0.119707 0.109534 0 1.031348 0
54
+ H H5 1 0.31011661 0.13848097 0.20797497 1 0 0.103991 0 0.961719 0 0 0.111459 0 1.029416 0 0 0.114041 0 1.026738 0 0.138674 0 0.119714 0.10954 0 1.031344 0
55
+ H H6 1 0.68987518 0.36151639 0.70797678 1 0 0.103964 0 0.961703 0 0 0.111433 0 1.029408 0 0 0.114015 0 1.026729 0 0.138601 0 0.1197 0.109506 0 1.031332 0
56
+ H H7 1 0.68988080 0.86151637 0.79202322 1 0 0.104 0 0.961678 0 0 0.111467 0 1.029383 0 0 0.114049 0 1.026704 0 0.138651 0 0.119714 0.109547 0 1.031312 0
57
+ H H8 1 0.38530866 0.51073171 0.42350499 1 0 0.122944 0 0.976755 0 0 0.133708 0 1.032572 0 0 0.13581 0 1.033798 0 0.113265 0 0.106605 0.132201 0 1.031855 0
58
+ H H9 1 0.38530655 0.01073085 0.07649441 1 0 0.122895 0 0.976844 0 0 0.133659 0 1.032647 0 0 0.135762 0 1.033874 0 0.113198 0 0.106595 0.132153 0 1.03193 0
59
+ H H10 1 0.61468862 0.48927001 0.57649621 1 0 0.122951 0 0.976756 0 0 0.133675 0 1.032611 0 0 0.135777 0 1.033839 0 0.113203 0 0.106601 0.132168 0 1.031894 0
60
+ H H11 1 0.61469277 0.98926912 0.92350259 1 0 0.122965 0 0.976781 0 0 0.133698 0 1.032623 0 0 0.135802 0 1.033848 0 0.113201 0 0.106614 0.132191 0 1.031905 0
61
+ H H12 1 0.48039179 0.68107338 0.54035375 1 0 0.108668 0 0.973484 0 0 0.117659 0 1.036558 0 0 0.120704 0 1.033675 0 0.186585 0 0.121181 0.115359 0 1.038679 0
62
+ H H13 1 0.48039216 0.18107252 0.95964625 1 0 0.108608 0 0.973467 0 0 0.117597 0 1.036552 0 0 0.120642 0 1.033669 0 0.186576 0 0.121165 0.115297 0 1.038672 0
63
+ H H14 1 0.51960943 0.31892922 0.45964746 1 0 0.108631 0 0.973536 0 0 0.117629 0 1.036603 0 0 0.120673 0 1.033721 0 0.186593 0 0.121197 0.115329 0 1.038723 0
64
+ H H15 1 0.51961301 0.81893095 0.04035315 1 0 0.108635 0 0.973542 0 0 0.117639 0 1.036594 0 0 0.120689 0 1.033709 0 0.18659 0 0.121196 0.11534 0 1.038714 0
65
+ H H16 1 0.70487767 0.88190113 0.22753279 1 0 0.098936 0 0.958693 0 0 0.108892 0 1.02086 0 0 0.111153 0 1.018397 0 0.105164 0 0.120061 0.107243 0 1.022555 0
66
+ H H17 1 0.70488659 0.38190464 0.27246721 1 0 0.098927 0 0.958702 0 0 0.108864 0 1.020887 0 0 0.111123 0 1.018424 0 0.105209 0 0.120054 0.107215 0 1.022579 0
67
+ H H18 1 0.29511536 0.11809359 0.77246541 1 0 0.09896 0 0.958686 0 0 0.108888 0 1.02088 0 0 0.111148 0 1.018416 0 0.105253 0 0.120062 0.107239 0 1.022573 0
68
+ H H19 1 0.29511375 0.61809445 0.72753339 1 0 0.098941 0 0.958703 0 0 0.108883 0 1.020879 0 0 0.111143 0 1.018418 0 0.105231 0 0.120062 0.107236 0 1.022571 0
69
+ H H20 1 0.99487871 0.04688879 0.24804055 1 0 0.143032 0 0.963664 0 0 0.150729 0 1.022276 0 0 0.154527 0 1.020693 0 0.115937 0 0.111428 0.147971 0 1.023628 0
70
+ H H21 1 0.99488193 0.54689403 0.25195584 1 0 0.143108 0 0.96365 0 0 0.150809 0 1.022246 0 0 0.15461 0 1.020657 0 0.115947 0 0.111461 0.148051 0 1.023599 0
71
+ H H22 1 0.00511636 0.95310418 0.75195644 1 0 0.143058 0 0.96358 0 0 0.150762 0 1.022189 0 0 0.154563 0 1.020602 0 0.11596 0 0.111426 0.148003 0 1.023543 0
72
+ H H23 1 0.00511739 0.45310594 0.74804296 1 0 0.143127 0 0.963697 0 0 0.150834 0 1.022276 0 0 0.154632 0 1.020693 0 0.115936 0 0.111464 0.148075 0 1.023629 0
73
+ H H24 1 0.87655075 0.23857745 0.30751354 1 0 0.108691 0 0.951725 0 0 0.11959 0 1.012316 0 0 0.12184 0 1.010308 0 0.158693 0 0.126425 0.117918 0 1.013728 0
74
+ H H25 1 0.87654981 0.73858094 0.19248285 1 0 0.108669 0 0.951724 0 0 0.11959 0 1.012289 0 0 0.12184 0 1.010281 0 0.159008 0 0.126428 0.11792 0 1.013699 0
75
+ H H26 1 0.12345221 0.76141726 0.69248526 1 0 0.108658 0 0.951743 0 0 0.119576 0 1.012309 0 0 0.121825 0 1.010301 0 0.159027 0 0.126421 0.117906 0 1.013718 0
76
+ H H27 1 0.12344951 0.26141903 0.80751654 1 0 0.108648 0 0.951739 0 0 0.119567 0 1.012304 0 0 0.121818 0 1.010293 0 0.159001 0 0.126423 0.117896 0 1.013715 0
77
+ H H28 1 0.13781285 0.05019577 0.55965708 1 0 0.103075 0 0.940319 0 0 0.112913 0 1.000493 0 0 0.115808 0 1.000142 0 0.088555 0 0.104363 0.110844 0 1.000856 0
78
+ H H29 1 0.13781554 0.55019401 0.94034292 1 0 0.10311 0 0.940358 0 0 0.112948 0 1.000521 0 0 0.115845 0 1.000163 0 0.088498 0 0.104379 0.110879 0 1.000884 0
79
+ H H30 1 0.86218523 0.94980420 0.44034292 1 0 0.103122 0 0.940337 0 0 0.112956 0 1.000504 0 0 0.115849 0 1.000154 0 0.088526 0 0.104389 0.110888 0 1.000865 0
80
+ H H31 1 0.86218457 0.44980421 0.05966069 1 0 0.103128 0 0.940346 0 0 0.112971 0 1.0005 0 0 0.115868 0 1.000141 0 0.088464 0 0.104398 0.110903 0 1.00086 0
81
+ H H32 1 0.98227617 0.18741419 0.62976838 1 0 0.089709 0 0.956582 0 0 0.099697 0 1.020186 0 0 0.102743 0 1.018296 0 0.085194 0 0.100403 0.097509 0 1.021563 0
82
+ H H33 1 0.98227842 0.68741067 0.87022861 1 0 0.08978 0 0.956484 0 0 0.099739 0 1.020121 0 0 0.102791 0 1.018216 0 0.085136 0 0.100431 0.097546 0 1.021511 0
83
+ H H34 1 0.01772067 0.81258578 0.37022921 1 0 0.089769 0 0.956522 0 0 0.099745 0 1.020124 0 0 0.102798 0 1.018214 0 0.085367 0 0.100425 0.097552 0 1.021513 0
84
+ H H35 1 0.01772374 0.31258579 0.12977199 1 0 0.08975 0 0.956519 0 0 0.099718 0 1.020135 0 0 0.102765 0 1.01824 0 0.085345 0 0.100407 0.097529 0 1.021511 0
85
+ H H36 1 0.93855211 0.37122458 0.56177055 1 0 0.078608 0 0.983905 0 0 0.089066 0 1.047285 0 0 0.091235 0 1.047294 0 0.078921 0 0.093633 0.087454 0 1.047447 0
86
+ H H37 1 0.93854917 0.87122019 0.93822765 1 0 0.078637 0 0.983815 0 0 0.089083 0 1.047209 0 0 0.09125 0 1.047219 0 0.078922 0 0.093659 0.087471 0 1.047369 0
87
+ H H38 1 0.06144868 0.62877626 0.43822885 1 0 0.078599 0 0.983827 0 0 0.089046 0 1.047222 0 0 0.091214 0 1.047233 0 0.078946 0 0.093644 0.087438 0 1.047379 0
88
+ H H39 1 0.06145387 0.12877978 0.06177055 1 0 0.078628 0 0.983885 0 0 0.089066 0 1.047289 0 0 0.091235 0 1.047299 0 0.078906 0 0.093654 0.08748 0 1.047424 0
89
+ H H40 1 0.06383420 0.42139671 0.42617916 1 0 0.093391 0 0.959386 0 0 0.103897 0 1.021079 0 0 0.107035 0 1.019355 0 0.071936 0 0.100655 0.101666 0 1.022341 0
90
+ H H41 1 0.06382630 0.92139232 0.07381964 1 0 0.093418 0 0.959485 0 0 0.103911 0 1.021194 0 0 0.107049 0 1.019466 0 0.071872 0 0.100653 0.10168 0 1.022455 0
91
+ H H42 1 0.93617243 0.57860763 0.57382144 1 0 0.093374 0 0.95953 0 0 0.103877 0 1.021222 0 0 0.107012 0 1.0195 0 0.071857 0 0.100637 0.101646 0 1.022482 0
92
+ H H43 1 0.93617741 0.07861028 0.92617856 1 0 0.093378 0 0.959547 0 0 0.103871 0 1.02125 0 0 0.107012 0 1.019517 0 0.071854 0 0.100635 0.101641 0 1.022509 0
93
+ H H44 1 0.46952523 0.87445888 0.47324510 1 0 0.3149 0 0.906924 0 0 0.287767 0 0.979096 0 0 0.297038 0 0.970936 0 0.581116 0 0.320652 0.281159 0 0.985018 0
94
+ H H45 1 0.46952560 0.37445802 0.02675550 1 0 0.314897 0 0.906953 0 0 0.287766 0 0.97912 0 0 0.297036 0 0.970964 0 0.581149 0 0.320645 0.281158 0 0.985042 0
95
+ H H46 1 0.53047329 0.12554284 0.52675430 1 0 0.314933 0 0.906884 0 0 0.287799 0 0.979058 0 0 0.29707 0 0.970896 0 0.581183 0 0.320656 0.281191 0 0.984982 0
96
+ H H47 1 0.53047789 0.62554370 0.97324510 1 0 0.314876 0 0.906964 0 0 0.287763 0 0.979113 0 0 0.29703 0 0.97096 0 0.58116 0 0.32065 0.281156 0 0.985035 0
97
+ H H48 1 0.55415028 0.17497776 0.31816087 1 0 0.305403 0 0.913867 0 0 0.283244 0 0.981647 0 0 0.291031 0 0.975425 0 0.54772 0 0.326005 0.277676 0 0.986209 0
98
+ H H49 1 0.55414743 0.67497862 0.18183853 1 0 0.305374 0 0.913908 0 0 0.283216 0 0.981691 0 0 0.291004 0 0.975469 0 0.547699 0 0.325988 0.277649 0 0.986254 0
99
+ H H50 1 0.44585188 0.82501871 0.68183853 1 0 0.305399 0 0.913926 0 0 0.283234 0 0.981726 0 0 0.291022 0 0.975504 0 0.547656 0 0.325993 0.277666 0 0.986289 0
100
+ H H51 1 0.44585065 0.32502135 0.81816328 1 0 0.30542 0 0.913871 0 0 0.283261 0 0.981661 0 0 0.291049 0 0.975441 0 0.54768 0 0.326006 0.277694 0 0.986223 0
101
+ C C52 1 0.35419710 0.66821755 0.35145229 1 0 0.056893 0 3.715822 0 0 0.011704 0 3.991268 0 0 0.020998 0 4.005587 0 0.430759 0 0.017688 0.005867 0 3.98138 0
102
+ C C53 1 0.35419702 0.16821494 0.14854711 1 0 0.056839 0 3.71585 0 0 0.011643 0 3.991316 0 0 0.020936 0 4.005637 0 0.430879 0 0.017684 0.005804 0 3.981431 0
103
+ C C54 1 0.64579646 0.33178417 0.64854891 1 0 0.056807 0 3.715867 0 0 0.0116 0 3.991347 0 0 0.020894 0 4.005665 0 0.430673 0 0.01764 0.005776 0 3.981445 0
104
+ C C55 1 0.64580084 0.83178415 0.85145109 1 0 0.056817 0 3.715879 0 0 0.011628 0 3.991328 0 0 0.020924 0 4.005647 0 0.430722 0 0.017682 0.005789 0 3.98144 0
105
+ C C56 1 0.39218462 0.60445938 0.41863133 1 0 -0.217641 0 3.770755 0 0 -0.22736 0 4.028421 0 0 -0.237401 0 4.049418 0 -0.029181 0 -0.117256 -0.220885 0 4.01417 0
106
+ C C57 1 0.39218016 0.10445414 0.08136927 1 0 -0.217583 0 3.770753 0 0 -0.227291 0 4.028392 0 0 -0.237331 0 4.049388 0 -0.029364 0 -0.117248 -0.220819 0 4.014145 0
107
+ C C58 1 0.60781332 0.39554497 0.58137047 1 0 -0.217578 0 3.770661 0 0 -0.227254 0 4.028324 0 0 -0.237294 0 4.049322 0 -0.029085 0 -0.117204 -0.220781 0 4.014071 0
108
+ C C59 1 0.60781668 0.89554583 0.91862772 1 0 -0.21767 0 3.770697 0 0 -0.227365 0 4.028358 0 0 -0.237404 0 4.04935 0 -0.029168 0 -0.117273 -0.22089 0 4.014106 0
109
+ C C60 1 0.44082140 0.68789573 0.47828059 1 0 0.066675 0 3.669473 0 0 0.019417 0 3.928374 0 0 0.028306 0 3.942763 0 0.290774 0 0.027457 0.013971 0 3.918367 0
110
+ C C61 1 0.44081862 0.18789224 0.02171881 1 0 0.066819 0 3.669237 0 0 0.019558 0 3.928133 0 0 0.028446 0 3.942522 0 0.290802 0 0.027489 0.014113 0 3.918128 0
111
+ C C62 1 0.55917881 0.31210774 0.52171881 1 0 0.066756 0 3.6693 0 0 0.019487 0 3.928189 0 0 0.028375 0 3.942578 0 0.290759 0 0.027435 0.014043 0 3.918187 0
112
+ C C63 1 0.55918318 0.81210772 0.97828300 1 0 0.066728 0 3.669232 0 0 0.019485 0 3.928092 0 0 0.028367 0 3.942484 0 0.29074 0 0.02745 0.014043 0 3.918089 0
113
+ C C64 1 0.72033505 0.97088327 0.24969739 1 0 0.060182 0 3.724102 0 0 0.020301 0 3.987706 0 0 0.029348 0 4.002507 0 0.411978 0 0.020678 0.014626 0 3.977431 0
114
+ C C65 1 0.72034149 0.47088679 0.25030141 1 0 0.06025 0 3.724062 0 0 0.020388 0 3.987672 0 0 0.029435 0 4.002476 0 0.41198 0 0.020695 0.014718 0 3.977386 0
115
+ C C66 1 0.27966192 0.02911232 0.75030141 1 0 0.06027 0 3.72403 0 0 0.020409 0 3.987641 0 0 0.029457 0 4.002442 0 0.41198 0 0.020719 0.01474 0 3.977355 0
116
+ C C67 1 0.27965885 0.52911231 0.74969919 1 0 0.060272 0 3.724063 0 0 0.020403 0 3.987667 0 0 0.02945 0 4.00247 0 0.411972 0 0.020713 0.014734 0 3.97738 0
117
+ C C68 1 0.86548733 0.05589829 0.25916195 1 0 -0.198936 0 3.747094 0 0 -0.210963 0 4.005047 0 0 -0.220711 0 4.02464 0 -0.004781 0 -0.110308 -0.204685 0 3.991787 0
118
+ C C69 1 0.86548865 0.55590090 0.24083444 1 0 -0.199084 0 3.747179 0 0 -0.211117 0 4.005143 0 0 -0.220866 0 4.024732 0 -0.004928 0 -0.110326 -0.204837 0 3.991885 0
119
+ C C70 1 0.13451314 0.94409643 0.74083504 1 0 -0.199064 0 3.74709 0 0 -0.211105 0 4.005056 0 0 -0.220855 0 4.024649 0 -0.004863 0 -0.110318 -0.204826 0 3.991799 0
120
+ C C71 1 0.13451067 0.44409907 0.75916496 1 0 -0.199178 0 3.747265 0 0 -0.211217 0 4.005224 0 0 -0.220967 0 4.024815 0 -0.004739 0 -0.110378 -0.204937 0 3.991967 0
121
+ C C72 1 0.80807203 0.15299423 0.29052160 1 0 0.063504 0 3.660393 0 0 0.015874 0 3.922121 0 0 0.025027 0 3.936601 0 0.352179 0 0.027965 0.010194 0 3.91209 0
122
+ C C73 1 0.80807189 0.65299597 0.20947479 1 0 0.0635 0 3.660553 0 0 0.01585 0 3.922292 0 0 0.025002 0 3.936776 0 0.351993 0 0.027923 0.010169 0 3.912261 0
123
+ C C74 1 0.19192866 0.84700136 0.70947479 1 0 0.0635 0 3.660604 0 0 0.015867 0 3.922316 0 0 0.02502 0 3.936798 0 0.35191 0 0.027918 0.010186 0 3.912286 0
124
+ C C75 1 0.19192619 0.34700400 0.79052521 1 0 0.063621 0 3.660522 0 0 0.016 0 3.922252 0 0 0.025154 0 3.93673 0 0.351772 0 0.027981 0.010318 0 3.912223 0
125
+ C C76 1 0.18959262 0.15895416 0.45440501 1 0 -0.057613 0 3.74282 0 0 -0.043902 0 3.977717 0 0 -0.04822 0 3.998951 0 -0.041522 0 -0.009933 -0.041061 0 3.963516 0
126
+ C C77 1 0.18958844 0.65894976 0.04559560 1 0 -0.057501 0 3.742841 0 0 -0.043825 0 3.977733 0 0 -0.048144 0 3.998968 0 -0.041466 0 -0.009929 -0.040985 0 3.963531 0
127
+ C C78 1 0.81041401 0.84105019 0.54559620 1 0 -0.057574 0 3.742957 0 0 -0.043886 0 3.977843 0 0 -0.048204 0 3.999076 0 -0.041496 0 -0.009942 -0.041043 0 3.963636 0
128
+ C C79 1 0.81040919 0.34104845 0.95440621 1 0 -0.057485 0 3.742869 0 0 -0.0438 0 3.977736 0 0 -0.048116 0 3.998969 0 -0.041518 0 -0.009941 -0.040968 0 3.96355 0
129
+ C C80 1 0.12162835 0.13196069 0.53090242 1 0 -0.076551 0 3.723096 0 0 -0.099525 0 3.97345 0 0 -0.101224 0 3.993341 0 -0.017548 0 -0.083303 -0.098391 0 3.960043 0
130
+ C C81 1 0.12163104 0.63195892 0.96909638 1 0 -0.076621 0 3.723211 0 0 -0.099576 0 3.973526 0 0 -0.101281 0 3.993432 0 -0.017582 0 -0.083342 -0.098441 0 3.960118 0
131
+ C C82 1 0.87837018 0.86804103 0.46909698 1 0 -0.076549 0 3.723202 0 0 -0.099506 0 3.973516 0 0 -0.101211 0 3.993421 0 -0.017566 0 -0.083316 -0.098372 0 3.960108 0
132
+ C C83 1 0.87836828 0.36804105 0.03090482 1 0 -0.076664 0 3.72318 0 0 -0.099632 0 3.9735 0 0 -0.101337 0 3.993405 0 -0.017571 0 -0.083365 -0.098496 0 3.960094 0
133
+ C C84 1 0.03328914 0.20888814 0.56984238 1 0 -0.049594 0 3.74554 0 0 -0.067106 0 3.999112 0 0 -0.067262 0 4.018542 0 -0.08307 0 -0.088452 -0.066882 0 3.985905 0
134
+ C C85 1 0.03328970 0.70888287 0.93015582 1 0 -0.049684 0 3.74548 0 0 -0.067174 0 3.999048 0 0 -0.06733 0 4.018483 0 -0.083156 0 -0.088471 -0.066949 0 3.985837 0
135
+ C C86 1 0.96671107 0.79111533 0.43015642 1 0 -0.049753 0 3.745522 0 0 -0.067249 0 3.999099 0 0 -0.067405 0 4.018534 0 -0.083366 0 -0.088491 -0.067025 0 3.985889 0
136
+ C C87 1 0.96670917 0.29111535 0.06984418 1 0 -0.049632 0 3.745397 0 0 -0.067119 0 3.998967 0 0 -0.067277 0 4.018401 0 -0.083282 0 -0.088448 -0.066894 0 3.985763 0
137
+ C C88 1 0.00987154 0.31215765 0.53184454 1 0 -0.066183 0 3.778726 0 0 -0.080435 0 4.027233 0 0 -0.082599 0 4.048917 0 -0.016487 0 -0.093535 -0.07897 0 4.012532 0
138
+ C C89 1 0.00987189 0.81215150 0.96815305 1 0 -0.066173 0 3.778654 0 0 -0.080417 0 4.027142 0 0 -0.08258 0 4.048826 0 -0.016416 0 -0.093559 -0.07895 0 4.012441 0
139
+ C C90 1 0.99012787 0.68784758 0.46815425 1 0 -0.066102 0 3.778649 0 0 -0.080346 0 4.027145 0 0 -0.082509 0 4.04883 0 -0.016444 0 -0.093538 -0.078882 0 4.012443 0
140
+ C C91 1 0.99013195 0.18784672 0.03184575 1 0 -0.066193 0 3.778654 0 0 -0.080437 0 4.027158 0 0 -0.082601 0 4.048843 0 -0.016412 0 -0.093539 -0.078992 0 4.012446 0
141
+ C C92 1 0.07831063 0.33989009 0.45574419 1 0 -0.088922 0 3.760897 0 0 -0.109336 0 4.006563 0 0 -0.109925 0 4.026848 0 -0.005533 0 -0.08991 -0.108814 0 3.992836 0
142
+ C C93 1 0.07830419 0.83988657 0.04425460 1 0 -0.088943 0 3.761018 0 0 -0.109353 0 4.006675 0 0 -0.109938 0 4.026959 0 -0.005318 0 -0.089895 -0.108832 0 3.992946 0
143
+ C C94 1 0.92169578 0.66011338 0.54425581 1 0 -0.088913 0 3.761049 0 0 -0.109321 0 4.006706 0 0 -0.109907 0 4.026991 0 -0.005325 0 -0.08991 -0.1088 0 3.992978 0
144
+ C C95 1 0.92169907 0.16011427 0.95574359 1 0 -0.088915 0 3.760946 0 0 -0.109312 0 4.0066 0 0 -0.109895 0 4.02688 0 -0.005269 0 -0.08991 -0.108791 0 3.992878 0
145
+ C C96 1 0.17183342 0.26498868 0.41719107 1 0 -0.0942 0 3.766036 0 0 -0.079078 0 4.000058 0 0 -0.086348 0 4.023084 0 -0.066036 0 -0.018871 -0.074417 0 3.984738 0
146
+ C C97 1 0.17182969 0.76498604 0.08280893 1 0 -0.094232 0 3.766072 0 0 -0.079101 0 4.000092 0 0 -0.086372 0 4.023117 0 -0.06608 0 -0.018874 -0.074439 0 3.984769 0
147
+ C C98 1 0.82817299 0.73501479 0.58280893 1 0 -0.094219 0 3.76607 0 0 -0.079085 0 4.000082 0 0 -0.086356 0 4.023108 0 -0.065635 0 -0.018851 -0.074422 0 3.984756 0
148
+ C C99 1 0.82817176 0.23501743 0.91719047 1 0 -0.094276 0 3.76598 0 0 -0.079181 0 4.000047 0 0 -0.08645 0 4.023069 0 -0.065632 0 -0.018926 -0.074517 0 3.984726 0
149
+ C C100 1 0.27860769 0.07310914 0.41261762 1 0 0.646083 0 3.917028 0 0 0.590581 0 4.220984 0 0 0.624608 0 4.212295 0 1.557038 0 0.203957 0.567415 0 4.226192 0
150
+ C C101 1 0.27860746 0.57310562 0.08738238 1 0 0.645968 0 3.917111 0 0 0.590529 0 4.220989 0 0 0.624557 0 4.2123 0 1.556706 0 0.203924 0.567362 0 4.226198 0
151
+ C C102 1 0.72139105 0.92689345 0.58738238 1 0 0.645951 0 3.917109 0 0 0.59049 0 4.221016 0 0 0.624518 0 4.212327 0 1.557072 0 0.203897 0.567324 0 4.226225 0
152
+ C C103 1 0.72139266 0.42689259 0.91262002 1 0 0.645953 0 3.917073 0 0 0.590524 0 4.220931 0 0 0.624547 0 4.212246 0 1.55697 0 0.203935 0.56736 0 4.226137 0
153
+ C C104 1 0.26735489 0.30385385 0.34180424 1 0 0.648349 0 3.908071 0 0 0.597292 0 4.203963 0 0 0.631715 0 4.195723 0 1.56027 0 0.205284 0.573916 0 4.208875 0
154
+ C C105 1 0.26735306 0.80385383 0.15819516 1 0 0.648318 0 3.908132 0 0 0.597271 0 4.203999 0 0 0.631694 0 4.195761 0 1.560274 0 0.205283 0.573895 0 4.20891 0
155
+ C C106 1 0.73264837 0.69614699 0.65819757 1 0 0.648277 0 3.908021 0 0 0.59722 0 4.203907 0 0 0.631643 0 4.195671 0 1.559864 0 0.205264 0.573842 0 4.208818 0
156
+ C C107 1 0.73264940 0.19614876 0.84180424 1 0 0.648402 0 3.908042 0 0 0.597347 0 4.203922 0 0 0.631766 0 4.195681 0 1.559773 0 0.205332 0.57397 0 4.208832 0
157
+ N N108 1 0.37907883 0.78333862 0.36918963 1 0 -0.259651 0 3.240885 0 0 -0.193985 0 3.539731 0 0 -0.210162 0 3.55401 0 -0.751405 0 -0.259683 -0.183132 0 3.530088 0
158
+ N N109 1 0.37908044 0.28333776 0.13081158 1 0 -0.259622 0 3.240782 0 0 -0.193971 0 3.539655 0 0 -0.210147 0 3.553932 0 -0.751429 0 -0.25968 -0.183116 0 3.530011 0
159
+ N N110 1 0.62091451 0.21666222 0.63081158 1 0 -0.259591 0 3.240873 0 0 -0.193914 0 3.539721 0 0 -0.21009 0 3.553997 0 -0.751368 0 -0.259663 -0.18306 0 3.530075 0
160
+ N N111 1 0.62092012 0.71666221 0.86918842 1 0 -0.259618 0 3.240772 0 0 -0.193959 0 3.539649 0 0 -0.210141 0 3.553929 0 -0.75138 0 -0.259669 -0.183101 0 3.530007 0
161
+ N N112 1 0.43118988 0.79327884 0.44647215 1 0 -0.14581 0 3.481196 0 0 -0.081684 0 3.70982 0 0 -0.094349 0 3.72955 0 -0.840883 0 -0.271215 -0.073344 0 3.69659 0
162
+ N N113 1 0.43118901 0.29327798 0.05352906 1 0 -0.145861 0 3.480991 0 0 -0.081734 0 3.709619 0 0 -0.094398 0 3.72935 0 -0.840794 0 -0.271241 -0.073398 0 3.696396 0
163
+ N N114 1 0.56880842 0.20672201 0.55352906 1 0 -0.145881 0 3.48098 0 0 -0.081755 0 3.709591 0 0 -0.094419 0 3.729318 0 -0.840848 0 -0.271223 -0.073421 0 3.696373 0
164
+ N N115 1 0.56881301 0.70672287 0.94647215 1 0 -0.145768 0 3.480969 0 0 -0.08167 0 3.709609 0 0 -0.09433 0 3.729341 0 -0.840798 0 -0.27123 -0.073342 0 3.696397 0
165
+ N N116 1 0.58310418 0.01299416 0.27373300 1 0 -0.261126 0 3.240239 0 0 -0.199424 0 3.541734 0 0 -0.215067 0 3.555362 0 -0.759456 0 -0.261479 -0.188953 0 3.532568 0
166
+ N N117 1 0.58310776 0.51299590 0.22626639 1 0 -0.261213 0 3.240187 0 0 -0.199514 0 3.541691 0 0 -0.215157 0 3.555316 0 -0.759441 0 -0.261495 -0.189042 0 3.532527 0
167
+ N N118 1 0.41689426 0.98700230 0.72626700 1 0 -0.26124 0 3.240245 0 0 -0.199526 0 3.541746 0 0 -0.215169 0 3.55537 0 -0.759451 0 -0.2615 -0.189054 0 3.53258 0
168
+ N N119 1 0.41689134 0.48700319 0.77373481 1 0 -0.261194 0 3.240258 0 0 -0.199467 0 3.541769 0 0 -0.21511 0 3.555397 0 -0.759403 0 -0.261479 -0.188995 0 3.532605 0
169
+ N N120 1 0.63904694 0.12394845 0.29856515 1 0 -0.147961 0 3.477058 0 0 -0.086638 0 3.708086 0 0 -0.098762 0 3.727112 0 -0.800969 0 -0.275278 -0.078674 0 3.69538 0
170
+ N N121 1 0.63904782 0.62394931 0.20143304 1 0 -0.147813 0 3.477078 0 0 -0.086493 0 3.70809 0 0 -0.098615 0 3.727116 0 -0.80102 0 -0.275226 -0.078531 0 3.695385 0
171
+ N N122 1 0.36095273 0.87604802 0.70143424 1 0 -0.147823 0 3.477231 0 0 -0.086508 0 3.708232 0 0 -0.098634 0 3.72726 0 -0.801043 0 -0.275217 -0.078546 0 3.695528 0
172
+ N N123 1 0.36094880 0.37604978 0.79856816 1 0 -0.147927 0 3.477139 0 0 -0.086672 0 3.708238 0 0 -0.098796 0 3.727262 0 -0.801021 0 -0.275284 -0.078709 0 3.695534 0
173
+ O O124 1 0.21953424 0.03556694 0.34324810 1 0 -0.637784 0 2.041733 0 0 -0.561812 0 2.311523 0 0 -0.591273 0 2.298379 0 -1.162818 0 -0.327573 -0.541205 0 2.319848 0
174
+ O O125 1 0.21953366 0.53556692 0.15675190 1 0 -0.637799 0 2.041838 0 0 -0.561826 0 2.311581 0 0 -0.591291 0 2.29844 0 -1.162777 0 -0.327576 -0.541219 0 2.319908 0
175
+ O O126 1 0.78046552 0.96443478 0.65675250 1 0 -0.63775 0 2.04172 0 0 -0.561779 0 2.311487 0 0 -0.591241 0 2.298339 0 -1.162774 0 -0.327543 -0.54116 0 2.319785 0
176
+ O O127 1 0.78046735 0.46443479 0.84325111 1 0 -0.637768 0 2.041839 0 0 -0.561788 0 2.311549 0 0 -0.591247 0 2.298405 0 -1.162746 0 -0.327556 -0.541177 0 2.319866 0
177
+ O O128 1 0.40105145 0.03925479 0.44617916 1 0 -0.607508 0 1.992712 0 0 -0.558679 0 2.227971 0 0 -0.580727 0 2.21734 0 -1.17963 0 -0.306772 -0.543106 0 2.234746 0
178
+ O O129 1 0.40105312 0.53925390 0.05381843 1 0 -0.607448 0 1.992597 0 0 -0.558677 0 2.227844 0 0 -0.580723 0 2.217212 0 -1.179377 0 -0.306768 -0.543104 0 2.23462 0
179
+ O O130 1 0.59894721 0.96074255 0.55381964 1 0 -0.607414 0 1.992676 0 0 -0.558609 0 2.227919 0 0 -0.580657 0 2.217286 0 -1.179787 0 -0.306736 -0.543039 0 2.234696 0
180
+ O O131 1 0.59894620 0.46074607 0.94618217 1 0 -0.607446 0 1.992555 0 0 -0.558666 0 2.227791 0 0 -0.580712 0 2.217161 0 -1.179732 0 -0.306759 -0.543093 0 2.234565 0
181
+ O O132 1 0.19709137 0.36507115 0.29148959 1 0 -0.624326 0 2.002105 0 0 -0.547342 0 2.261124 0 0 -0.575522 0 2.246743 0 -1.163554 0 -0.325699 -0.527674 0 2.270287 0
182
+ O O133 1 0.19708976 0.86507201 0.20850981 1 0 -0.624324 0 2.00208 0 0 -0.547347 0 2.261105 0 0 -0.575527 0 2.246727 0 -1.163567 0 -0.325707 -0.52768 0 2.270269 0
183
+ O O134 1 0.80290875 0.63492706 0.70851101 1 0 -0.624297 0 2.001969 0 0 -0.547347 0 2.261036 0 0 -0.575518 0 2.246636 0 -1.163602 0 -0.32573 -0.527681 0 2.270201 0
184
+ O O135 1 0.80291293 0.13493146 0.79148959 1 0 -0.624331 0 2.002075 0 0 -0.547374 0 2.261118 0 0 -0.57558 0 2.246793 0 -1.16357 0 -0.325708 -0.527709 0 2.270285 0
185
+ O O136 1 0.41414077 0.28146056 0.33209000 1 0 -0.646128 0 1.971792 0 0 -0.596723 0 2.208223 0 0 -0.6204 0 2.19796 0 -1.207763 0 -0.318486 -0.579989 0 2.214546 0
186
+ O O137 1 0.41414018 0.78146055 0.16790819 1 0 -0.646091 0 1.971801 0 0 -0.596709 0 2.208268 0 0 -0.62039 0 2.19801 0 -1.207703 0 -0.318466 -0.57997 0 2.214581 0
187
+ O O138 1 0.58586249 0.71854028 0.66791000 1 0 -0.646087 0 1.971812 0 0 -0.596675 0 2.208246 0 0 -0.620353 0 2.197984 0 -1.207686 0 -0.318451 -0.57995 0 2.214589 0
188
+ O O139 1 0.58586476 0.21854205 0.83209181 1 0 -0.646156 0 1.971915 0 0 -0.596663 0 2.208256 0 0 -0.620336 0 2.197994 0 -1.207644 0 -0.318446 -0.579935 0 2.214594 0
qmof_database/relaxed_structures/qmof-9f78012.cif ADDED
@@ -0,0 +1,74 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_AlH6C21N(OF)6
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 4.13177324
5
+ _cell_length_b 13.51070899
6
+ _cell_length_c 13.51085918
7
+ _cell_angle_alpha 120.00001306
8
+ _cell_angle_beta 89.99952303
9
+ _cell_angle_gamma 89.99996222
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural AlH6C21N(OF)6
12
+ _chemical_formula_sum 'Al1 H6 C21 N1 O6 F6'
13
+ _cell_volume 653.17290430
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 0.00000724 0.49999425 0.49999824 1 2.511515 0 0.444638 1.623561 0 2.539061 0
35
+ H H1 1 0.21676875 0.02754308 0.89900740 1 0.120047 0 0.111821 0.144956 0 1.014559 0
36
+ H H2 1 0.78323140 0.02754689 0.62853954 1 0.096958 0 0.111815 0.144947 0 1.014566 0
37
+ H H3 1 0.78322906 0.10099156 0.97244893 1 0.119823 0 0.11182 0.144958 0 1.014562 0
38
+ H H4 1 0.21676500 0.37146032 0.97245171 1 0.097434 0 0.111825 0.144953 0 1.014555 0
39
+ H H5 1 0.78326127 0.37144827 0.89900019 1 0.105582 0 0.111831 0.144976 0 1.014623 0
40
+ H H6 1 0.21673122 0.10099630 0.62855237 1 0.105707 0 0.111847 0.144975 0 1.014528 0
41
+ C C7 1 0.50001777 0.41305238 0.32611245 1 1.670787 0 0.288734 0.716926 0 4.04866 0
42
+ C C8 1 0.49999728 0.41305285 0.58694373 1 1.658352 0 0.288755 0.71701 0 4.048376 0
43
+ C C9 1 0.50000187 0.67387880 0.58693608 1 1.67212 0 0.288861 0.716747 0 4.048969 0
44
+ C C10 1 0.34735547 0.86600002 0.75673687 1 0.483978 0 0.107603 0.312105 0 4.071215 0
45
+ C C11 1 0.34167416 0.98441724 0.81743800 1 -0.020574 0 -0.114951 -0.331843 0 4.00365 0
46
+ C C12 1 0.49999267 0.04541900 0.77271073 1 0.366022 0 0.096653 0.235556 0 4.031898 0
47
+ C C13 1 0.65832718 0.98442026 0.66698259 1 -0.046506 0 -0.114967 -0.331977 0 4.003691 0
48
+ C C14 1 0.65264287 0.86600436 0.60926295 1 0.550822 0 0.107701 0.312455 0 4.070977 0
49
+ C C15 1 0.49999603 0.80230895 0.65115132 1 0.118643 0 -0.030192 -0.274505 0 3.973895 0
50
+ C C16 1 0.65832471 0.18255511 0.01557558 1 -0.020684 0 -0.114899 -0.331791 0 4.003515 0
51
+ C C17 1 0.65263299 0.24325338 0.13399290 1 0.484145 0 0.107618 0.312283 0 4.071054 0
52
+ C C18 1 0.50000022 0.34884181 0.19768498 1 0.112933 0 -0.030088 -0.27455 0 3.973808 0
53
+ C C19 1 0.34735230 0.39073528 0.13399421 1 0.556537 0 0.107608 0.312219 0 4.071165 0
54
+ C C20 1 0.34165908 0.33301990 0.01558132 1 -0.044638 0 -0.114979 -0.331867 0 4.003717 0
55
+ C C21 1 0.49999971 0.22729041 0.95457994 1 0.363648 0 0.096661 0.235438 0 4.032098 0
56
+ C C22 1 0.65835237 0.33301749 0.81744170 1 0.093796 0 -0.115 -0.331976 0 4.00357 0
57
+ C C23 1 0.65263647 0.39073634 0.75673842 1 0.377334 0 0.107602 0.312215 0 4.071279 0
58
+ C C24 1 0.50000856 0.34884249 0.65116006 1 0.117433 0 -0.030117 -0.274475 0 3.973913 0
59
+ C C25 1 0.34736775 0.24325649 0.60926503 1 0.377007 0 0.107599 0.312164 0 4.071035 0
60
+ C C26 1 0.34164551 0.18256025 0.66698753 1 0.093786 0 -0.114949 -0.331883 0 4.003573 0
61
+ C C27 1 0.49999250 0.22728937 0.77270900 1 0.371734 0 0.096668 0.235577 0 4.032047 0
62
+ N N28 1 0.49998931 0.16666827 0.83333467 1 -1.324784 0 -0.242657 -0.140629 0 3.582332 0
63
+ O O29 1 0.73663130 0.62529985 0.60514974 1 -1.236359 0 -0.226106 -0.588955 0 2.352054 0
64
+ O O30 1 0.73663216 0.47984260 0.37469629 1 -1.246129 0 -0.226045 -0.588871 0 2.352091 0
65
+ O O31 1 0.73663752 0.39484001 0.52014583 1 -1.234661 0 -0.226104 -0.589136 0 2.351795 0
66
+ O O32 1 0.26339013 0.62529467 0.52014507 1 -1.247181 0 -0.226169 -0.588931 0 2.352175 0
67
+ O O33 1 0.26336975 0.47984667 0.60515137 1 -1.233138 0 -0.226076 -0.589038 0 2.351961 0
68
+ O O34 1 0.26338023 0.39483819 0.37469785 1 -1.235595 0 -0.226148 -0.589223 0 2.351853 0
69
+ F F35 1 0.80637492 0.80904484 0.50695270 1 -0.625288 0 -0.089741 -0.122491 0 1.315599 0
70
+ F F36 1 0.19361704 0.80903470 0.80208113 1 -0.624712 0 -0.089656 -0.122336 0 1.315725 0
71
+ F F37 1 0.80637254 0.19790752 0.19095458 1 -0.624712 0 -0.089714 -0.122416 0 1.315688 0
72
+ F F38 1 0.19362324 0.49304585 0.19095738 1 -0.625298 0 -0.089734 -0.122415 0 1.315648 0
73
+ F F39 1 0.80640508 0.49303988 0.80208309 1 -0.617993 0 -0.089696 -0.122375 0 1.315718 0
74
+ F F40 1 0.19360954 0.19791467 0.50696139 1 -0.617889 0 -0.089672 -0.122337 0 1.315721 0
qmof_database/relaxed_structures/qmof-ae6a4ef.cif ADDED
@@ -0,0 +1,105 @@
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
1
+ # generated using pymatgen
2
+ data_HgH7C14O2F5
3
+ _symmetry_space_group_name_H-M 'P 1'
4
+ _cell_length_a 6.32279601
5
+ _cell_length_b 7.36459635
6
+ _cell_length_c 14.50486015
7
+ _cell_angle_alpha 84.62181982
8
+ _cell_angle_beta 81.72376512
9
+ _cell_angle_gamma 86.86819478
10
+ _symmetry_Int_Tables_number 1
11
+ _chemical_formula_structural HgH7C14O2F5
12
+ _chemical_formula_sum 'Hg2 H14 C28 O4 F10'
13
+ _cell_volume 664.85960134
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
+ Hg Hg0 1 0.12874179 0.79041427 0.42241476 1 0 0.770968 0 1.745584 0 0 0.645881 0 2.154591 0 0 0.686472 0 2.125744 0 0 0.553193 0.617889 0 2.174412 0
49
+ Hg Hg1 1 0.87129384 0.20958074 0.57759633 1 0 0.771063 0 1.745519 0 0 0.645974 0 2.154509 0 0 0.686564 0 2.125658 0 0 0.553208 0.617973 0 2.174322 0
50
+ H H2 1 0.60822931 0.64375752 0.38674917 1 0 0.093669 0 0.945437 0 0 0.109173 0 0.999912 0 0 0.110948 0 0.999321 0 0 0.093142 0.107812 0 1.00045 0
51
+ H H3 1 0.39182167 0.35627297 0.61324398 1 0 0.093667 0 0.945303 0 0 0.109158 0 0.999842 0 0 0.110943 0 0.999226 0 0 0.093169 0.107799 0 1.000388 0
52
+ H H4 1 0.88228126 0.63186866 0.25023982 1 0 0.099815 0 0.981995 0 0 0.106338 0 1.052176 0 0 0.108981 0 1.051127 0 0 0.090571 0.104323 0 1.053167 0
53
+ H H5 1 0.11773370 0.36814771 0.74974049 1 0 0.099893 0 0.981898 0 0 0.106348 0 1.052133 0 0 0.108989 0 1.051088 0 0 0.090569 0.104329 0 1.053113 0
54
+ H H6 1 0.44558414 0.90387006 0.07482825 1 0 0.086071 0 0.954417 0 0 0.097527 0 1.015641 0 0 0.100492 0 1.013965 0 0 0.093358 0.095375 0 1.01696 0
55
+ H H7 1 0.55436547 0.09611862 0.92517418 1 0 0.08608 0 0.954362 0 0 0.097591 0 1.015543 0 0 0.100558 0 1.013863 0 0 0.093373 0.095433 0 1.01687 0
56
+ H H8 1 0.16664174 0.91644528 0.21139365 1 0 0.086768 0 0.971362 0 0 0.095005 0 1.039186 0 0 0.097373 0 1.037722 0 0 0.088062 0.093151 0 1.040497 0
57
+ H H9 1 0.83334014 0.08353970 0.78861931 1 0 0.086926 0 0.97121 0 0 0.095116 0 1.039102 0 0 0.097488 0 1.037632 0 0 0.088071 0.093261 0 1.040415 0
58
+ H H10 1 0.01587893 0.75528047 0.08700220 1 0 0.111086 0 0.951955 0 0 0.130935 0 1.016418 0 0 0.13252 0 1.015751 0 0 0.086758 0.129734 0 1.016982 0
59
+ H H11 1 0.98408887 0.24477503 0.91297089 1 0 0.111071 0 0.951828 0 0 0.130911 0 1.016295 0 0 0.1325 0 1.015623 0 0 0.086727 0.129711 0 1.016861 0
60
+ H H12 1 0.83726397 0.87704043 0.01663909 1 0 0.104858 0 0.953557 0 0 0.123665 0 1.020303 0 0 0.125041 0 1.019928 0 0 0.085021 0.122673 0 1.020543 0
61
+ H H13 1 0.16264811 0.12295864 0.98334315 1 0 0.105072 0 0.953468 0 0 0.12379 0 1.020296 0 0 0.125165 0 1.019921 0 0 0.085164 0.1228 0 1.020531 0
62
+ H H14 1 0.84049359 0.63607098 0.03190048 1 0 0.113807 0 0.943076 0 0 0.132422 0 1.008122 0 0 0.134464 0 1.006479 0 0 0.086596 0.130923 0 1.009297 0
63
+ H H15 1 0.15949205 0.36392883 0.96808943 1 0 0.113782 0 0.943113 0 0 0.13243 0 1.008122 0 0 0.134463 0 1.006488 0 0 0.086629 0.130928 0 1.009303 0
64
+ C C16 1 0.36627252 0.78165071 0.30937836 1 0 -0.216621 0 3.803531 0 0 -0.168798 0 4.080525 0 0 -0.186947 0 4.119439 0 0 -0.125434 -0.156883 0 4.054329 0
65
+ C C17 1 0.63374349 0.21835089 0.69062676 1 0 -0.216685 0 3.803381 0 0 -0.168844 0 4.080339 0 0 -0.186997 0 4.119254 0 0 -0.125464 -0.156916 0 4.054118 0
66
+ C C18 1 0.56906142 0.70201205 0.31903703 1 0 -0.082879 0 3.850916 0 0 -0.101845 0 4.094918 0 0 -0.102963 0 4.124887 0 0 -0.114763 -0.100845 0 4.074408 0
67
+ C C19 1 0.43096658 0.29800184 0.68095705 1 0 -0.082632 0 3.850553 0 0 -0.101647 0 4.094535 0 0 -0.102762 0 4.12451 0 0 -0.11469 -0.100651 0 4.074013 0
68
+ C C20 1 0.72630302 0.69575170 0.24093036 1 0 -0.137339 0 3.720782 0 0 -0.154407 0 3.966006 0 0 -0.159565 0 3.990332 0 0 -0.106005 -0.150964 0 3.949726 0
69
+ C C21 1 0.27370280 0.30425782 0.75905640 1 0 -0.137572 0 3.720688 0 0 -0.154629 0 3.965897 0 0 -0.15979 0 3.990227 0 0 -0.106082 -0.151172 0 3.949598 0
70
+ C C22 1 0.68574091 0.76804423 0.15191510 1 0 0.139968 0 3.758273 0 0 0.165436 0 3.993558 0 0 0.166522 0 4.018712 0 0 -0.018945 0.164637 0 3.976587 0
71
+ C C23 1 0.31423666 0.23195687 0.84807458 1 0 0.140055 0 3.758509 0 0 0.165707 0 3.993518 0 0 0.166795 0 4.018663 0 0 -0.018808 0.164907 0 3.976544 0
72
+ C C24 1 0.48160355 0.84653023 0.14335473 1 0 -0.130512 0 3.738733 0 0 -0.148978 0 3.984957 0 0 -0.15309 0 4.007002 0 0 -0.104126 -0.146233 0 3.970084 0
73
+ C C25 1 0.51836667 0.15346136 0.85664623 1 0 -0.130515 0 3.738738 0 0 -0.149104 0 3.984946 0 0 -0.153214 0 4.006985 0 0 -0.104196 -0.146362 0 3.970078 0
74
+ C C26 1 0.32301122 0.85353655 0.22077115 1 0 -0.09142 0 3.867936 0 0 -0.113631 0 4.121948 0 0 -0.114381 0 4.151174 0 0 -0.116463 -0.112898 0 4.102102 0
75
+ C C27 1 0.67697366 0.14645113 0.77923596 1 0 -0.091643 0 3.868013 0 0 -0.113816 0 4.121974 0 0 -0.114568 0 4.151202 0 0 -0.116506 -0.113093 0 4.102145 0
76
+ C C28 1 0.85399021 0.75929565 0.06776485 1 0 -0.342635 0 3.741927 0 0 -0.428803 0 3.989014 0 0 -0.430354 0 3.997275 0 0 -0.247528 -0.427384 0 3.983149 0
77
+ C C29 1 0.14597060 0.24071754 0.93221908 1 0 -0.342884 0 3.741956 0 0 -0.429045 0 3.989076 0 0 -0.430605 0 3.997359 0 0 -0.247752 -0.427631 0 3.983222 0
78
+ C C30 1 0.85936807 0.69312060 0.60036282 1 0 0.662446 0 3.901769 0 0 0.611636 0 4.203157 0 0 0.647856 0 4.193454 0 0 0.199453 0.58704 0 4.209084 0
79
+ C C31 1 0.14066328 0.30686620 0.39965103 1 0 0.662249 0 3.902099 0 0 0.611436 0 4.203563 0 0 0.647658 0 4.193864 0 0 0.19934 0.586843 0 4.209487 0
80
+ C C32 1 0.66565420 0.71487581 0.67309405 1 0 -0.233858 0 3.735423 0 0 -0.243736 0 4.010557 0 0 -0.254346 0 4.028851 0 0 -0.033872 -0.236867 0 3.998591 0
81
+ C C33 1 0.33436374 0.28512035 0.32691191 1 0 -0.233634 0 3.735423 0 0 -0.243631 0 4.010529 0 0 -0.254246 0 4.028824 0 0 -0.033736 -0.236764 0 3.998571 0
82
+ C C34 1 0.47157196 0.79709904 0.65096034 1 0 0.240547 0 3.762962 0 0 0.205029 0 4.064967 0 0 0.21682 0 4.0738 0 0 0.101546 0.196826 0 4.059407 0
83
+ C C35 1 0.52845888 0.20292182 0.34904424 1 0 0.240467 0 3.763154 0 0 0.205075 0 4.065178 0 0 0.216876 0 4.074023 0 0 0.101492 0.196865 0 4.059614 0
84
+ C C36 1 0.29705987 0.82614640 0.71888503 1 0 0.121358 0 3.788563 0 0 0.079243 0 4.102832 0 0 0.084301 0 4.111599 0 0 0.084237 0.075314 0 4.097517 0
85
+ C C37 1 0.70295722 0.17386338 0.28111685 1 0 0.12168 0 3.788136 0 0 0.079369 0 4.10267 0 0 0.084382 0 4.111468 0 0 0.084454 0.075459 0 4.097332 0
86
+ C C38 1 0.31035130 0.77064507 0.81217799 1 0 0.160548 0 3.821441 0 0 0.120127 0 4.134658 0 0 0.130436 0 4.141846 0 0 0.098839 0.113008 0 4.130286 0
87
+ C C39 1 0.68964465 0.22934402 0.18782284 1 0 0.160496 0 3.821142 0 0 0.120101 0 4.134446 0 0 0.130464 0 4.141588 0 0 0.098733 0.112971 0 4.130077 0
88
+ C C40 1 0.49870373 0.68548982 0.83667504 1 0 0.103703 0 3.816446 0 0 0.065559 0 4.129805 0 0 0.070693 0 4.137811 0 0 0.08335 0.061635 0 4.124839 0
89
+ C C41 1 0.50127365 0.31446220 0.16332470 1 0 0.10391 0 3.815738 0 0 0.065765 0 4.129053 0 0 0.07088 0 4.137045 0 0 0.083386 0.061843 0 4.124095 0
90
+ C C42 1 0.67240288 0.65878454 0.76787724 1 0 0.247568 0 3.753998 0 0 0.205131 0 4.063813 0 0 0.217519 0 4.072003 0 0 0.102642 0.19661 0 4.058496 0
91
+ C C43 1 0.32758473 0.34118401 0.23212722 1 0 0.247144 0 3.753843 0 0 0.20486 0 4.063522 0 0 0.217249 0 4.071711 0 0 0.10256 0.196342 0 4.058212 0
92
+ O O44 1 0.86700470 0.81998147 0.53069874 1 0 -0.581789 0 2.097062 0 0 -0.512395 0 2.375212 0 0 -0.541744 0 2.360683 0 0 -0.310826 -0.492025 0 2.384413 0
93
+ O O45 1 0.13304142 0.17999861 0.46931312 1 0 -0.581886 0 2.096929 0 0 -0.512496 0 2.375111 0 0 -0.541842 0 2.360575 0 0 -0.310913 -0.492129 0 2.38432 0
94
+ O O46 1 0.99579134 0.56730842 0.60910096 1 0 -0.592025 0 1.977046 0 0 -0.55437 0 2.222865 0 0 -0.577273 0 2.212066 0 0 -0.312914 -0.538281 0 2.229638 0
95
+ O O47 1 0.00422937 0.43267019 0.39092293 1 0 -0.591754 0 1.977139 0 0 -0.554192 0 2.223157 0 0 -0.577094 0 2.212363 0 0 -0.312779 -0.538102 0 2.229928 0
96
+ F F48 1 0.44428741 0.85049809 0.56182913 1 0 -0.158974 0 1.296688 0 0 -0.105819 0 1.473714 0 0 -0.11497 0 1.462494 0 0 -0.077573 -0.09921 0 1.481394 0
97
+ F F49 1 0.55577579 0.14959689 0.43818000 1 0 -0.159241 0 1.296945 0 0 -0.105934 0 1.473803 0 0 -0.115085 0 1.462578 0 0 -0.07764 -0.099321 0 1.481484 0
98
+ F F50 1 0.11492739 0.91032188 0.69520348 1 0 -0.154859 0 1.308146 0 0 -0.096047 0 1.484557 0 0 -0.10546 0 1.475918 0 0 -0.07307 -0.089263 0 1.490591 0
99
+ F F51 1 0.88510580 0.08971261 0.30479612 1 0 -0.15485 0 1.307783 0 0 -0.096078 0 1.484376 0 0 -0.105481 0 1.475751 0 0 -0.073139 -0.089298 0 1.490398 0
100
+ F F52 1 0.14364512 0.80087371 0.87841375 1 0 -0.135721 0 1.267031 0 0 -0.077633 0 1.425807 0 0 -0.086173 0 1.416523 0 0 -0.06243 -0.071469 0 1.432122 0
101
+ F F53 1 0.85636358 0.19914283 0.12158902 1 0 -0.135692 0 1.266975 0 0 -0.077602 0 1.425758 0 0 -0.086154 0 1.416455 0 0 -0.062337 -0.071436 0 1.432076 0
102
+ F F54 1 0.51313111 0.63510975 0.92739246 1 0 -0.128331 0 1.258149 0 0 -0.088403 0 1.431155 0 0 -0.096023 0 1.422027 0 0 -0.073911 -0.082875 0 1.437457 0
103
+ F F55 1 0.48682802 0.36479972 0.07260438 1 0 -0.128421 0 1.257663 0 0 -0.088499 0 1.430665 0 0 -0.096115 0 1.421537 0 0 -0.07397 -0.082966 0 1.436966 0
104
+ F F56 1 0.85228130 0.58244576 0.79746762 1 0 -0.156235 0 1.273761 0 0 -0.098214 0 1.438922 0 0 -0.107124 0 1.429437 0 0 -0.06889 -0.091729 0 1.445369 0
105
+ F F57 1 0.14770257 0.41753238 0.20254211 1 0 -0.156125 0 1.27376 0 0 -0.098138 0 1.438861 0 0 -0.107048 0 1.429374 0 0 -0.068882 -0.091647 0 1.445307 0